data_mmcif_pdbx.dic

_datablock.id           mmcif_pdbx.dic
_datablock.description  
;
     This data block holds the Protein Data Bank Exchange Data dictionary.
;

#
_dictionary.title         mmcif_pdbx.dic
_dictionary.datablock_id  mmcif_pdbx.dic
_dictionary.version       5.422
#
loop_
_dictionary_history.version
_dictionary_history.update
_dictionary_history.revision
5.100  2012-08-21  
;
  Changes (jdw):
  + Release as provisional version 5.100
;
  
5.101  2012-08-22  
;
  Changes (jdw):
  +  added provisional extension for multi-source entities
  +  added provisional extension for branched entities
  +  added provisional extension for residues on special positions
  +  added provisional extension for NMR data items for D&A deposition system
  +  added provisional extension for identifying the ligand in a site
;
  
5.102  2012-08-28  
;
  Changes (jdw/cl):
  + added category group em_group_da
  + added EM extension dictionaries for D&A project.
     _em_experiment.entry_id
     _em_experiment.reconstruction_method
     _em_experiment.specimen_type
     _em_software.ordinal
     _em_software.classification
     _em_software.name
     _em_software.version
     _em_assembly.entry_id
     _em_assembly.name
     _em_assembly.composition
     _em_assembly.num_components
     _em_assembly.mol_wt_exp
     _em_assembly.mol_wt_theo
     _em_assembly.mol_wt_method
     _em_assembly.details
     _em_entity_assembly.id
     _em_entity_assembly.type
     _em_entity_assembly.name
     _em_entity_assembly.details
     _em_entity_assembly.organism_scientific
     _em_entity_assembly.organism_common
     _em_entity_assembly.strain
     _em_entity_assembly.tissue
     _em_entity_assembly.cell
     _em_entity_assembly.organelle
     _em_entity_assembly.cellular_location
     _em_entity_assembly.engineered_flag
     _em_entity_assembly.expression_system
     _em_entity_assembly.expression_system_plasmid
     _em_entity_assembly.go_id
     _em_entity_assembly.ipr_id
     _em_entity_assembly.ncbi_taxonomy_id
     _em_entity_assembly.synonym
     _em_entity_assembly.mutant_flag
     _em_entity_assembly.number_of_copies
     _em_entity_assembly.oligomeric_details
     _em_entity_assembly.entity_list
     _em_entity_assembly.mol_wt
     _em_entity_assembly.mol_wt_method
     _em_entity_assembly.entity_parent_id
     _em_virus_entity.id
     _em_virus_entity.virus_host_category
     _em_virus_entity.virus_host_species
     _em_virus_entity.virus_host_ncbi_taxonomy_id
     _em_virus_entity.virus_host_growth_cell
     _em_virus_entity.virus_type
     _em_virus_entity.virus_isolate
     _em_virus_entity.entity_assembly_id
     _em_virus_entity.enveloped
     _em_virus_entity.empty
     _em_virus_entity.details
     _em_icos_virus_shells.virus_entity_id
     _em_icos_virus_shells.id
     _em_icos_virus_shells.shell_diameter
     _em_icos_virus_shells.triangulation_num
     _em_specimen.id
     _em_specimen.sample_state
     _em_specimen.num_grids
     _em_specimen.cryoprotectant
     _em_specimen.embedding_material
     _em_specimen.details
     _em_sample_preparation.id
     _em_sample_preparation.specimen_id
     _em_sample_preparation.entity_assembly_id
     _em_sample_preparation.ph
     _em_sample_preparation.buffer_id
     _em_sample_preparation.sample_concentration
     _em_sample_preparation.details
     _em_specimen_support.id
     _em_specimen_support.specimen_id
     _em_specimen_support.method
     _em_specimen_support.grid_model
     _em_specimen_support.grid_material
     _em_specimen_support.grid_mesh_size
     _em_specimen_support.grid_type
     _em_specimen_support.pretreatment
     _em_specimen_support.details
     _em_specimen_support.film_material
     _em_specimen_support.film_topology
     _em_specimen_support.film_thickness
     _em_array_formation.id
     _em_array_formation.specimen_id
     _em_array_formation.method
     _em_array_formation.apparatus
     _em_array_formation.atmosphere
     _em_array_formation.pH
     _em_array_formation.temp
     _em_array_formation.time
     _em_array_formation.buffer_id
     _em_array_formation.details
     _em_array_formation.number_arrays
     _em_array_formation.mean_2d_crystal_size
     _em_stain.id
     _em_stain.specimen_id
     _em_stain.type
     _em_stain.material
     _em_stain.details
     _em_buffer.id
     _em_buffer.name
     _em_buffer.details
     _em_buffer_components.id
     _em_buffer_components.buffer_id
     _em_buffer_components.name
     _em_buffer_components.conc
     _em_buffer_components.conc_units
     _em_buffer_components.details
     _em_vitrification.id
     _em_vitrification.specimen_id
     _em_vitrification.cryogen_name
     _em_vitrification.freezing_technique
     _em_vitrification.humidity
     _em_vitrification.temp
     _em_vitrification.ambient_temp
     _em_vitrification.instrument
     _em_vitrification.method
     _em_vitrification.time_resolved_state
     _em_vitrification.details
     _em_imaging.id
     _em_imaging.astigmatism
     _em_imaging.electron_beam_tilt_params
     _em_imaging.specimen_id
     _em_imaging.detector_id
     _em_imaging.scans_id
     _em_imaging.microscope_model
     _em_imaging.specimen_holder_model
     _em_imaging.details
     _em_imaging.date
     _em_imaging.accelerating_voltage
     _em_imaging.illumination_mode
     _em_imaging.mode
     _em_imaging.nominal_cs
     _em_imaging.nominal_defocus_min
     _em_imaging.nominal_defocus_max
     _em_imaging.tilt_angle_min
     _em_imaging.tilt_angle_max
     _em_imaging.tilt_angle_increment
     _em_imaging.second_tilt_axis_flag
     _em_imaging.nominal_magnification
     _em_imaging.calibrated_magnification
     _em_imaging.electron_source
     _em_imaging.electron_dose
     _em_imaging.energy_filter
     _em_imaging.energy_window_min
     _em_imaging.energy_window_max
     _em_imaging.temperature
     _em_imaging.cryogen
     _em_imaging.detector_distance
     _em_imaging.recording_temperature_minimum
     _em_imaging.recording_temperature_maximum
     _em_imaging.c2_aperture_diameter
     _em_imaging.alignment_procedure
     _em_imaging.Cs_corrector
     _em_imaging.Cc_corrector
     _em_imaging.phase_plate
     _em_detector.id
     _em_detector.details
     _em_detector.class
     _em_detector.type
     _em_detector.detective_quantum_efficiency
     _em_image_scans.id
     _em_image_scans.number_digital_images
     _em_image_scans.details
     _em_image_scans.scanner_model
     _em_image_scans.scanner_sampling_size
     _em_image_scans.apix_sampling
     _em_image_scans.od_range
     _em_image_scans.quant_bit_size
     _em_image_scans.width
     _em_image_scans.height
     _em_image_scans.sampling_size
     _em_image_scans.frames_per_image
     _em_2d_crystal_symmetry.id
     _em_2d_crystal_symmetry.length_a
     _em_2d_crystal_symmetry.length_b
     _em_2d_crystal_symmetry.angle_gamma
     _em_2d_crystal_symmetry.details
     _em_2d_crystal_symmetry.angle_alpha
     _em_2d_crystal_symmetry.angle_beta
     _em_2d_crystal_symmetry.length_c
     _em_2d_crystal_symmetry.thickness_c
     _em_2d_crystal_symmetry.space_group_name_H-M
     _em_point_symmetry.entry_id
     _em_point_symmetry.symmetry_type
     _em_point_symmetry.cyclic_symmetry
     _em_helical_symmetry.id
     _em_helical_symmetry.entity_assembly_id
     _em_helical_symmetry.details
     _em_helical_symmetry.dyad
     _em_helical_symmetry.axial_symmetry
     _em_helical_symmetry.angular_rotation_per_subunit
     _em_helical_symmetry.axial_rise_per_subunit
     _em_helical_symmetry.hand
     _em_2d_projection_selection.entry_id
     _em_2d_projection_selection.num_particles
     _em_2d_projection_selection.method
     _em_2d_projection_selection.details
     _em_3d_reconstruction.entry_id
     _em_3d_reconstruction.entity_assembly_id
     _em_3d_reconstruction.method
     _em_3d_reconstruction.spatial_filtering
     _em_3d_reconstruction.masking
     _em_3d_reconstruction.details
     _em_3d_reconstruction.resolution
     _em_3d_reconstruction.resolution_method
     _em_3d_reconstruction.magnification_calibration
     _em_3d_reconstruction.ctf_correction_method
     _em_3d_reconstruction.ctf_correction_type
     _em_3d_reconstruction.nominal_pixel_size
     _em_3d_reconstruction.actual_pixel_size
     _em_3d_reconstruction.num_particles
     _em_3d_reconstruction.num_class_averages
     _em_3d_reconstruction.software
     _em_3d_reconstruction.initial_model_type
     _em_3d_reconstruction.initial_model_details
     _em_euler_assignment.id
     _em_euler_assignment.name
     _em_euler_assignment.method
     _em_euler_assignment.num_reference_projections
     _em_euler_assignment.merit_function
     _em_euler_assignment.angular_sampling
     _em_euler_assignment.details
     _em_electron_crystallography.entry_id
     _em_electron_crystallography.num_meas_intensities
     _em_electron_crystallography.num_structure_factors
     _em_electron_crystallography.details
     _em_electron_crystallography.d_res_high
     _em_electron_crystallography.overall_phase_residual
     _em_electron_crystallography.overall_phase_error
     _em_electron_crystallography.rejection_criteria_phase_error
     _em_electron_crystallography.Fourier_space_coverage
     _em_electron_crystallography.r_merge
     _em_electron_crystallography.r_sym
     _em_electron_crystallography_shell.id
     _em_electron_crystallography_shell.res_low
     _em_electron_crystallography_shell.res_high
     _em_electron_crystallography_shell.phase_residual
     _em_electron_crystallography_shell.num_structure_factors
     _em_electron_crystallography_shell.num_meas_intensities
     _em_electron_crystallography_tilt.id
     _em_electron_crystallography_tilt.tilt_angle
     _em_electron_crystallography_tilt.num_diffraction_patterns
     _em_electron_crystallography_tilt.num_micrograph_images
     _em_tomography.id
     _em_tomography.entry_id
     _em_tomography.tilt_angle_incr
     _em_tomography.num_raw_images
     _em_tomography.details
     _em_3d_subvolume_selection.entry_id
     _em_3d_subvolume_selection.num_subvolumes
     _em_3d_subvolume_selection.num_tomograms
     _em_3d_subvolume_selection.method
     _em_3d_subvolume_selection.details
     _em_3d_subvolume_classification.id
     _em_3d_subvolume_classification.name
     _em_3d_subvolume_classification.method
     _em_3d_subvolume_classification.num_classes
     _em_3d_subvolume_classification.merit_function
     _em_3d_subvolume_classification.details
     _em_3d_fitting.id
     _em_3d_fitting.method
     _em_3d_fitting.target_criteria
     _em_3d_fitting.software_name
     _em_3d_fitting.details
     _em_3d_fitting.overall_b_value
     _em_3d_fitting.ref_space
     _em_3d_fitting.ref_protocol
     _em_3d_fitting_list.id
     _em_3d_fitting_list.3d_fitting_id
     _em_3d_fitting_list.pdb_entry_id
     _em_3d_fitting_list.pdb_chain_id
     _em_3d_fitting_list.details
     _emd.emd_entry_id
     _emd.title
     _emd_map.emd_entry_id
     _emd_map.annotation_details
     _emd_map.format
     _emd_map.sizeKb
     _emd_map.axisOrderFast
     _emd_map.axisOrderMedium
     _emd_map.axisOrderSlow
     _emd_map.cell_angle_alpha
     _emd_map.cell_angle_beta
     _emd_map.cell_angle_gamma
     _emd_map.cell_length_a
     _emd_map.cell_length_b
     _emd_map.cell_length_c
     _emd_map.data_type
     _emd_map.details
     _emd_map.num_columns
     _emd_map.num_rows
     _emd_map.num_sections
     _emd_map.origin_column
     _emd_map.origin_row
     _emd_map.origin_section
     _emd_map.pixel_x
     _emd_map.pixel_y
     _emd_map.pixel_z
     _emd_map.spaceGroupNumber
     _emd_map.spacing_x
     _emd_map.spacing_y
     _emd_map.spacing_z
     _emd_map.density_min
     _emd_map.density_max
     _emd_map.density_mean
     _emd_map.density_stddev
     _emd_map.contour_level
     _emd_map.contour_level_source
     _emd_files.id
     _emd_files.type
     _emd_files.file_name
     _emd_status.emd_entry_id
     _emd_status.current_status
     _emd_status.last_update
     _emd_status.deposition_date
     _emd_status.map_release_date
     _emd_status_history.id
     _emd_status_history.date
     _emd_status_history.code
     _emd_status_history.processing_site
     _emd_status_history.annotator_initials
     _emd_status_history.details
     _emd_obsolete_supersede.id
     _emd_obsolete_supersede.obsoleted_emd_entry_id
     _emd_obsolete_supersede.supersede_emd_entry_id
     _emd_obsolete_supersede.date
     _emd_obsolete_supersede.details
     _emd_auxiliary.id
     _emd_auxiliary.link
     _emd_auxiliary.link_data_type
     _emd_auxiliary.details
     _emd_database_related.db_name
     _emd_database_related.db_id
     _emd_database_related.details
     _emd_database_related.frame_relationship_flag
     _emd_database_related.fitted_coordinates_flag
     _emd_mask.id
     _emd_mask.annotation_details
     _emd_mask.format
     _emd_mask.sizeKb
     _emd_mask.axisOrderFast
     _emd_mask.axisOrderMedium
     _emd_mask.axisOrderSlow
     _emd_mask.cell_angle_alpha
     _emd_mask.cell_angle_beta
     _emd_mask.cell_angle_gamma
     _emd_mask.cell_length_a
     _emd_mask.cell_length_b
     _emd_mask.cell_length_c
     _emd_mask.data_type
     _emd_mask.details
     _emd_mask.num_columns
     _emd_mask.num_rows
     _emd_mask.num_sections
     _emd_mask.origin_column
     _emd_mask.origin_row
     _emd_mask.origin_section
     _emd_mask.pixel_x
     _emd_mask.pixel_y
     _emd_mask.pixel_z
     _emd_mask.spaceGroupNumber
     _emd_mask.spacing_x
     _emd_mask.spacing_y
     _emd_mask.spacing_z
     _emd_mask.density_min
     _emd_mask.density_max
     _emd_mask.density_mean
     _emd_mask.density_stddev
     _emd_mask.contour_level
     _emd_mask.contour_level_source

  + added various items to capture depositor information for the wwPDB
    deposition and annotation system.
    _pdbx_chem_comp_depositor_info.ordinal
    _pdbx_chem_comp_depositor_info.comp_id
    _pdbx_chem_comp_depositor_info.name
    _pdbx_chem_comp_depositor_info.upload_file_type
    _pdbx_chem_comp_depositor_info.upload_file_name
    _pdbx_chem_comp_depositor_info.formula
    _pdbx_chem_comp_depositor_info.type
    _pdbx_chem_comp_depositor_info.descriptor
    _pdbx_chem_comp_depositor_info.descriptor_type
    _pdbx_chem_comp_depositor_info.detailes
    _pdbx_struct_ref_depositor_info.biol_id
    _pdbx_struct_ref_depositor_info.db_code
    _pdbx_struct_ref_depositor_info.db_name
    _pdbx_struct_ref_depositor_info.entity_id
    _pdbx_struct_ref_depositor_info.id
    _pdbx_struct_ref_depositor_info.db_accession
    _pdbx_struct_ref_depositor_info.seq_one_letter_code
    _pdbx_struct_ref_depositor_info.align_begin
    _pdbx_struct_ref_seq_depositor_info.align_id
    _pdbx_struct_ref_seq_depositor_info.db_align_beg
    _pdbx_struct_ref_seq_depositor_info.db_align_end
    _pdbx_struct_ref_seq_depositor_info.details
    _pdbx_struct_ref_seq_depositor_info.ref_id
    _pdbx_struct_ref_seq_depositor_info.db_accession
    _pdbx_struct_ref_seq_depositor_info.db_code
    _pdbx_struct_ref_depositor_info.db_name
    _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
    _pdbx_struct_ref_seq_dif_depositor_info.align_id
    _pdbx_struct_ref_seq_dif_depositor_info.db_mon_id
    _pdbx_struct_ref_seq_dif_depositor_info.db_seq_id
    _pdbx_struct_ref_seq_dif_depositor_info.details
    _pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id
    _pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id
    _pdbx_struct_ref_seq_dif_depositor_info.db_accession
    _pdbx_struct_ref_seq_dif_depositor_info.db_code
    _pdbx_struct_ref_dif_depositor_info.db_name
    _pdbx_struct_ref_dif_depositor_info.annotation
    _pdbx_struct_assembly_prop_depositor_info.biol_id
    _pdbx_struct_assembly_prop_depositor_info.type
    _pdbx_struct_assembly_prop_depositor_info.value
    _pdbx_struct_assembly_prop_depositor_info.details
    _pdbx_struct_assembly_depositor_info.details
    _pdbx_struct_assembly_depositor_info.id
    _pdbx_struct_assembly_depositor_info.method_details
    _pdbx_struct_assembly_depositor_info.oligomeric_details
    _pdbx_struct_assembly_depositor_info.oligomeric_count
    _pdbx_struct_assembly_depositor_info.matrix_flag
    _pdbx_struct_assembly_depositor_info.upload_file_name
    _pdbx_struct_assembly_gen_depositor_info.asym_id_list
    _pdbx_struct_assembly_gen_depositor_info.assembly_id
    _pdbx_struct_assembly_gen_depositor_info.oper_expression
    _pdbx_struct_oper_list_depositor_info.id
    _pdbx_struct_oper_list_depositor_info.type
    _pdbx_struct_oper_list_depositor_info.name
    _pdbx_struct_oper_list_depositor_info.symmetry_operation
    _pdbx_struct_oper_list_depositor_info.matrix[1][1]
    _pdbx_struct_oper_list_depositor_info.matrix[1][2]
    _pdbx_struct_oper_list_depositor_info.matrix[1][3]
    _pdbx_struct_oper_list_depositor_info.matrix[2][1]
    _pdbx_struct_oper_list_depositor_info.matrix[2][2]
    _pdbx_struct_oper_list_depositor_info.matrix[2][3]
    _pdbx_struct_oper_list_depositor_info.matrix[3][1]
    _pdbx_struct_oper_list_depositor_info.matrix[3][2]
    _pdbx_struct_oper_list_depositor_info.matrix[3][3]
    _pdbx_struct_oper_list_depositor_info.vector[1]
    _pdbx_struct_oper_list_depositor_info.vector[2]
    _pdbx_struct_oper_list_depositor_info.vector[3]
    _pdbx_point_symmetry_depositor_info.entry_id
    _pdbx_point_symmetry_depositor_info.Schoenflies_symbol
    _pdbx_point_symmetry_depositor_info.circular_symmetry
    _pdbx_point_symmetry_depositor_info.H-M_notation
    _pdbx_helical_symmetry_depositor_info.entry_id
    _pdbx_helical_symmetry_depositor_info.number_of_operations
    _pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits
    _pdbx_helical_symmetry_depositor_info.rise_per_n_subunits
    _pdbx_helical_symmetry_depositor_info.n_subunits_divisor
    _pdbx_helical_symmetry_depositor_info.dyad_axis
    _pdbx_helical_symmetry_depositor_info.circular_symmetry
    _pdbx_solvent_atom_site_mapping.id
    _pdbx_solvent_atom_site_mapping.label_alt_id
    _pdbx_solvent_atom_site_mapping.label_asym_id
    _pdbx_solvent_atom_site_mapping.label_atom_id
    _pdbx_solvent_atom_site_mapping.label_comp_id
    _pdbx_solvent_atom_site_mapping.label_seq_id
    _pdbx_solvent_atom_site_mapping.pdbx_align
    _pdbx_solvent_atom_site_mapping.PDB_ins_code
    _pdbx_solvent_atom_site_mapping.pre_auth_asym_id
    _pdbx_solvent_atom_site_mapping.pre_auth_atom_id
    _pdbx_solvent_atom_site_mapping.pre_auth_comp_id
    _pdbx_solvent_atom_site_mapping.pre_auth_seq_id
    _pdbx_solvent_atom_site_mapping.pre_PDB_ins_code
    _pdbx_solvent_atom_site_mapping.pre_auth_alt_id
    _pdbx_solvent_atom_site_mapping.auth_asym_id
    _pdbx_solvent_atom_site_mapping.auth_atom_id
    _pdbx_solvent_atom_site_mapping.auth_comp_id
    _pdbx_solvent_atom_site_mapping.auth_seq_id
    _pdbx_solvent_atom_site_mapping.auth_alt_id
    _pdbx_solvent_atom_site_mapping.occupancy
    _pdbx_solvent_atom_site_mapping.Cartn_x
    _pdbx_solvent_atom_site_mapping.Cartn_y
    _pdbx_solvent_atom_site_mapping.Cartn_z
    _pdbx_solvent_atom_site_mapping.pre_Cartn_x
    _pdbx_solvent_atom_site_mapping.pre_Cartn_y
    _pdbx_solvent_atom_site_mapping.pre_Cartn_z
    _pdbx_entity_src_gen_depositor_info.alt_source_flag
    _pdbx_entity_src_gen_depositor_info.seq_type
    _pdbx_entity_src_gen_depositor_info.beg_seq_num
    _pdbx_entity_src_gen_depositor_info.end_seq_num
    _pdbx_molecule_features_depositor_info.entity_id
    _pdbx_molecule_features_depositor_info.class
    _pdbx_molecule_features_depositor_info.type
    _pdbx_molecule_features_depositor_info.name
    _pdbx_molecule_features_depositor_info.details
  + added flag for filtering  STRUCT_CONN linkages relative to chemical component
    leaving atom assignments.
    _struct_conn.pdbx_leaving_atom_flag
;
  
5.103  2012-08-29  
;
  Changes (jdw/jy):
  + Update enumerations for _pdbx_family_prd_audit.action_type and _pdbx_prd_audit.action_type
  + Update enumerations for _pdbx_reference_molecule.class/type, _pdbx_molecule_features.class/type
  + Added category for publication reference data - PDBX_REFERENCE_PUBLICATION_LIST
;
  
5.104  2012-09-01  
;
  Changes (jdw):
  + Added category pdbx_audit_support extension.
  + Incorporated D&A alternate descriptions and boundary values.
;
  
5.105  2012-09-06  
;
  Changes (jdw):
  + Revised definition of _struct_conn.pdbx_leaving_atom_flag.
  + Add definition _pdbx_solvent_atom_site_mapping.symmetry/symmetry_as_xyz
;
  
5.106  2012-09-18  
;
  Changes (jdw):
  + remove existing EM dictionary which duplicates new EM item definitions
  + add categories pdbx_reference_linked_entity,  pdbx_reference_linked_entity_list,  pdbx_reference_linked_entity_link.
;
  
5.107  2012-09-19  
;
  Changes (jdw):
  +  Rename categories to: pdbx_reference_linked_entity, pdbx_reference_linked_entity_comp_list,
     pdbx_reference_linked_entity_link, and  pdbx_reference_linked_entity_comp_link
     and distinguish inter and intra entity linkages.
  +  Revised enumeration for _pdbx_reference_linked_entity.link_to_entity_type
;
  
5.108  2012-10-03  
;
  Changes (jdw):
  + Adjust mandatory codes for items in the pdbx_contact_author category.
  + Update all current extension dictionaries in
  + Correct version number typo.
;
  
5.109  2012-10-15  
;
  Changes (jdw):
  + pdbx_chem_comp_instance_depositor_info
  + Update joint enumerations for _pdbx_reference_molecule.class.
  + Update enumeration list for _em_imaging.specimen_holder_model
;
  
5.110  2012-11-07  
;
  Changes (ss,sv,jdw):
  +Added item _pdbx_entity_src_gen_depositor_info.entity_id
  +Removed item _pdbx_entity_src_gen_depositor_info.alt_source_flag and _pdbx_entity_src_gen_depositor_info.gene_src_strain
  +Items _pdbx_entity_src_gen_depositor_info.beg_seq_num and _pdbx_entity_src_gen_depositor_info.end_seq_num set to mandatory
  +Data types for _pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id set to int
;
  
5.111  2012-11-08  
;
  Changes (cl,jdw):
  + Update to the 3DEM data categories -
;
  
5.112  2012-11-12  
;
  Changes (cl,jdw):
  + Update to the 3DEM data categories -
;
  
5.113  2012-12-04  
;
  Changes (eu,ag):
  + Add _pdbx_nmr_exptl.sample_state
;
  
5.114  2012-12-14  
;
  Changes (eu,ag):
  + Added items   _pdbx_nmr_assigned_chem_shift_list.label,   _pdbx_nmr_assigned_chem_shift_list.conditions_label,
   _pdbx_nmr_spectral_peak_list.label, and   _pdbx_nmr_spectral_peak_list.conditions_label
;
  
5.115  2013-02-06  
;
  Changes (jdw,kh):
  + Add categories pdbx_chem_comp_subcomponent_struct_conn and pdbx_chem_comp_subcomponent_entity_list.
  + For item _pdbx_chem_comp_subcomponent_entity_list.type change data type to uline and extend enumeration.
  + Set mandatory codes to optional for categories emd, emd_map and pdbx_nmr_software_task
;
  
5.116  2013-02-13  
;
  Changes (jdw):
  + added _pdbx_helical_symmetry_depositor_info.status_flag and _pdbx_point_symmetry_depositor_info.status_flag
  + updated the collection of advisory boundary values --
;
  
5.117  2013-02-13  
;
  Changes (jdw):
   + Added internal categories -depui_validation_status_flags, pdbx_depui_upload, pdbx_depui_status_flags
;
  
5.118  2013-02-20  
;
  Changes (jdw):
   + Added internal category pdbx_chem_comp_upload_depositor_info to hold potentially multiple
     data files per chemical component.
;
  
5.119  2013-02-20  
;
  Changes (jdw):
      + restore main public version of mmcif_pdbx-def-2.dic
      + added _pdbx_depui_status_flags.prediction_target and category pdbx_depui_entity_status_flags
;
  
5.120  2013-03-01  
;
  Changes (jdw):
     + consolidated pdbx_struct_ref_depositor_info  into pdbx_struct_ref_seq_depositor_info
;
  
5.121  2013-03-07  
;
  Changes (jdw):
     + bulk import of RCSB local enumerations into internal pdbx_item_enumeration containers,
;
  
5.122  2013-03-11  
;
  Changes (jdw):
  + add items  _pdbx_depui_status_flags.primary_citation_status,  _pdbx_depui_status_flags.reference_citation_status,
               _pdbx_depui_status_flags.corresponding_author_status
;
  
5.123  2013-03-12  
;
  Changes (jdw):
  + add category pdbx_depui_entity_features
;
  
5.124  2013-03-15  
;
  Changes (jdw):
  + add optional items _pdbx_validate_main_chain_plane.label_alt_id, _pdbx_validate_planes.lable_alt_id, _pdbx_validate_torsion.label_alt_id
;
  
5.125  2013-04-08  
;
  Changes (jdw):
  + add items _pdbx_struct_ref_seq_dif_depositor_info.entity_id and _pdbx_chem_comp_instance_depositor_info.formula
;
  
5.126  2013-04-16  
;
  Changes (jdw):
  + Set _pdbx_contact_author.role and _pdbx_contact_author.role internally mandatory.
  + Set _pdbx_contact_author.name_mi  optional
  + Relax regular expression for  _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
  + Set _entity_poly.pdbx_seq_one_letter_code, _entity_src_gen.pdbx_gene_src_scientific_name, _entity_src_nat.pdbx_organism_scientific internally mandatory.
  + Add _pdbx_depui_status_flags.has_helical_symmetry, _pdbx_depui_status_flags.has_point_symmetry, _pdbx_depui_status_flags.has_cyclic_symmetry
  +
;
  
5.127  2013-04-27  
;
  Changes (jdw):
  + Update alternate descriptions and enumerations for deposition system.
;
  
5.128  2013-05-23  
;
  Changes (jdw):
  + add item _entity_poly.pdbx_sequence_evidence_code
;
  
5.129  2013-05-29  
;
  Changes (jdw):
  + _pdbx_database_status.pdbx_annotator replaces _pdbx_database_status.rcsb_annotator
;
  
5.130  2013-06-14  
;
  Changes (jdw):
  + added _pdbx_depui_status_flags.has_accepted_terms_and_conditions
  + updated advisory and hard limits to include equivalence on the boundary endpoints.
;
  
5.131  2013-06-14  
;
  Changes (jdw):
 + update enumerations for _pdbx_struct_ref_seq_depositor_info.db_name
;
  
5.132  2013-06-16  
;
  Changes (jdw):
 + add
    _pdbx_seq_map_depositor_info.entity_id
    _pdbx_seq_map_depositor_info.auth_asym_id
    _pdbx_seq_map_depositor_info.one_letter_code
    _pdbx_seq_map_depositor_info.one_letter_code_mod
;
  
5.133  2013-06-18  
;
  Changes (jdw):
   + updated advisory limits for  _reflns_shell.d_res_low and _refine_ls_shell.d_res_low
;
  
5.134  2013-08-27  
;
  Changes (jdw):
    + Added status flags --
      _pdbx_depui_status_flags.is_ligand_processing_complete
      _pdbx_depui_status_flags.sample_xyz_sequence_alignments_valid
      _pdbx_depui_entity_status_flags.sample_xyz_sequence_alignments_valid
    + Added local category context to all internal categories.
;
  
5.135  2013-10-17  
;
  Changes (jdw):
    + added _pdbx_depui_upload.file_content_type and remove enumeration from
      _pdbx_depui_upload.file_type.
    + includes any local meta-data changes coded into the deposition system.
    + update internal metadata for deposition system
    + add data categories for messaging pdbx_deposition_message_file_reference and pdbx_deposition_message_info
    + update mandatory codes and category group assignments
    + Reassign context RCSB_LOCAL to WWPDB_LOCAL
    + update software application enumerations.
    + Update category and item item context values in categories audit_contact_author, pdbx_database_proc, pdbx_entity_name,
      struct_biol_gen, atom_site and  pdbx_database_status.
    + add internal items _pdbx_database_status.date_begin_processing, _pdbx_database_status.date_end_processing,
      _pdbx_database_status.date_begin_deposition, _pdbx_database_status.date_begin_release_preparation,
      _pdbx_database_status.date_author_release_request
;
  
5.136  2013-11-22  
;
  Changes (cl/jdw):
  + new EMD mapping extension dictionary added.
  + local context of _pdbx_database_status.status_code_sf removed.
  + Update context to  WWPDB_LOCAL for item  _entity_poly.pdbx_sequence_evidence_code
  + Update context values to WWPDB_LOCAL for categories database_PDB_remark and pdbx_contact_author
  + multiple updates of EMD/EM extensions.
  + category group updates
;
  
5.137  2013-12-10  
;
  Changes (jdw):
  + Update mandatory codes for category pdbx_contact_author.
  + Update enumerations for category software.
;
  
5.138  2013-12-20  
;
  Changes (jdw):
  + Update mandatory codes for category pdbx_contact_author.
  + Update enumerations for category software.
;
  
5.139  2014-01-17  
;
    Changes (jdw):
    + Update enumerations for item _pdbx_database_status.status_code
    + add category pdbx_related_exp_data_set
    + In pdbx_related_exp_data_set limit references to DOI types
    + Update item descriptions and examples for _pdbx_depui_entity_features.type,_entity_poly.pdbx_target_identifier,_reflns.pdbx_Rsym_value,
      _refine.pdbx_solvent_vdw_probe_radii,_refine.pdbx_solvent_ion_probe_radii,_citation.pdbx_database_id_DOI,_entity.pdbx_description,
      and _exptl_crystal_grow.pdbx_details.
    + Update of internal descriptions and enumerations for deposition system.
;
  
5.140  2014-01-20  
;
    Changes (ep/jdw):
    + Update of internal descriptions and enumerations for deposition system.
;
  
5.141  2014-01-21  
;
    Changes (ep/jdw):
    + Update of internal descriptions and enumerations for deposition system.
;
  
5.142  2014-01-23  
;
    Changes (ep/jdw):
    + Update of internal descriptions and enumerations for deposition system.
;
  
5.143  2014-01-24  
;
    Changes (ep/jdw):
    + Update of internal descriptions and enumerations for deposition system.
;
  
5.144  2014-02-06  
;
    Changes (cl/jdw):
    + Update of enumerations for save__em_experiment.reconstruction_method
;
  
5.145  2014-02-10  
;
    Changes (cl/jdw):
    + Update of enumerations for 3DEM extension dictionary.
    + Add categories pdbx_depui_entry_details and pdbx_data_processing_status.
    + Added definitions _atom_type.pdbx_scat_Cromer_Mann_a5,_atom_type.pdbx_scat_Cromer_Mann_b5,_refine.pdbx_average_fsc_overall,
       _refine.pdbx_average_fsc_work,_refine.pdbx_average_fsc_free,_refine_ls_shell.pdbx_fsc_work,_refine_ls_shell.pdbx_fsc_free,
       _refine_hist.pdbx_number_residues_total,_refine_hist.pdbx_B_iso_mean_ligand,_refine_hist.pdbx_B_iso_mean_solvent,
       _atom_site_anisotrop.pdbx_PDB_model_num
;
  
5.146  2014-02-11  
;
    Changes (eu/jdw):
    + new items _pdbx_nmr_software.details,_pdbx_nmr_exptl_sample.concentration_err,_pdbx_nmr_spectrometer.name,
    _pdbx_nmr_assigned_chem_shift_list.conditions_label,_pdbx_nmr_spectral_dim.sweep_width_units,
    _pdbx_nmr_spectral_dim.center_frequency_offset,_pdbx_nmr_spectral_dim.under_sampling_type,
    _pdbx_nmr_chem_shift_software.software_label
    + updates for deposition enumerations and mandator codes for NMR extensions.
;
  
5.147  2014-02-18  
;
    Changes (jdw):
    + update diffraction detector enumerations/
;
  
5.148  2014-02-19  
;
    Changes (jdw):
    + update regular expressions one-letter code sequences
    + add mandatory codes to pdbx_nmr_chem_shift_ref and pdbx_nmr_constraint_file
;
  
5.149  2014-02-20  
;
    Changes (jdw):
    + update deposition mandatory codes and enumerations.
;
  
5.150  2014-02-25  
;
    Changes (cl/ep/jdw):
    + update EM deposition specific metadata items.
;
  
5.151  2014-03-01  
;
    Changes (ep/jdw):
    + update  deposition specific enumerations in category pdbx_database_related
;
  
5.152  2014-03-04  
;
    Changes (ep/jdw):
    + change type of _pdbx_struct_assembly_depositor_info.oligomeric_count to line
    + update  deposition specific enumerations in category software
;
  
5.153  2014-03-07  
;
    Changes (eu/jdw):
    + add item _pdbx_nmr_refine.software_ordinal
    + update enumeration for _pdbx_database_status.dep_release_code_struct_fact
;
  
5.154  2014-03-10  
;
    Changes (ag/eu/jdw):
    + Update deposition closed enumeration flags for NMR extension definitions.
;
  
5.155  2014-03-12  
;
    Changes (hy/jdw):
    + Add preliminary items for _reflns.pdbx_CC_half,_reflns.pdbx_R_split,_reflns_shell.pdbx_CC_half and _reflns_shell.pdbx_R_split.
;
  
5.156  2014-03-24  
;
    Changes (ep/jdw):
    + Update detector enumerations
;
  
5.157  2014-03-28  
;
    Changes (ep/jdw):
    + Update internal enumerations and boundary values for deposition system -
;
  
5.158  2014-04-03  
;
    Changes (jdw):
    + Make context for _entity_poly.pdbx_explicit_linking_flag local.
    + extend enumeration for _pdbx_contact_author.id.
;
  
5.159  2014-04-10  
;
    Changes (cl/jdw):
    + Update in EM extension dictionary in support of new  deposition system.
;
  
5.160  2014-05-02  
;
    Changes (jdw):
    + Items _entity_src_gen.pdbx_src_id, _entity_src_nat.pdbx_src_id _pdbx_entity_src_syn.pdbx_src_id added to
      category key and set to mandatory code  = yes.
    + Update internal enumerations for deposition system.
;
  
5.161  2014-05-07  
;
    Changes (jdw):
    + update enumerations in category  pdbx_SG_project
;
  
5.162  2014-05-08  
;
    Changes (ep/jdw):
    + update enumerations in category  software
;
  
5.163  2014-05-30  
;
    Changes (jdw):
    + remove redundant mandatory code for _pdbx_database_status.data_hold_nmr_contraints
;
  
5.164  2014-06-03  
;
    Changes (jdw):
    + Update mandatory codes in category pdbx_database_status
;
  
5.165  2014-06-05  
;
    Changes (cl/jdw):
    + Update em extensions and add deposition specific em categories -
    + Add save__pdbx_depui_status_flags.has_viewed_validation_report
;
  
5.166  2014-06-06  
;
    Changes (jdw):
    + Add item _pdbx_struct_conn_angle.ptnr3_symmetry
    + Add category pdbx_database_status_history
;
  
5.167  2014-06-15  
;
    Changes (jdw):
    + added _pdbx_depui_status_flags.validated_model_file_name, _pdbx_depui_status_flags.merge_prior_model_file_name,
            _pdbx_depui_status_flags.merge_replace_model_file_name, _pdbx_depui_status_flags.merge_output_model_file_name
    + Corrected/removed item-linked relation to _struct_ref_seq_dif.db_mon_id.
    + Updated _refine.pdbx_method_to_determine_structure
    + Update examples in category pdbx_data_processing_status
;
  
5.168  2014-07-10  
;
    Changes (cl,ep,jdw):
    + update of EM extensions definitions, examples and enumerations
    + update of enumerations for deposition forms.
;
  
5.169  2014-07-16  
;
    Changes (ep,jdw):
    + update of enumerations for deposition forms.
;
  
5.170  2014-07-17  
;
    Changes (cl,ep,jdw):
    + update of enumerations for 3DEM and other deposition forms.
;
  
5.171  2014-07-21  
;
    Changes (jdw):
    + _pdbx_depui_status_flags.has_viewed_validation_report made optional
;
  
5.172  2014-07-30  
;
    Changes (cl,jdw):
    + update of EM extensions definitions, examples and enumerations
;
  
5.173  2014-08-28  
;
    Changes (cl,jdw):
    + update of EM extensions definitions, examples and enumerations
;
  
5.174  2014-09-02  
;
    Changes (cl,ep,jdw):
    + update of EM extensions definitions, examples and enumerations
;
  
5.175  2014-09-10  
;
    Changes (ep,jdw):
    + update of NMR alternative mandatory codes and examples
;
  
5.176  2014-09-11  
;
    Changes (to,jdw):
    + add _pdbx_depui_validation_status_flags.residual_B_factors_flag
;
  
5.177  2014-09-25  
;
    Changes (ep,jdw):
    + update detector enumerations for deposition system.
;
  
5.178  2014-10-14  
;
    Changes (ep,jdw):
    + update enumerations for deposition system.
;
  
5.179  2014-10-20  
;
    Changes (es,cl,jdw):
    + EMD dictionary update
;
  
5.180  2014-10-21  
;
    Changes (es,cl,jdw):
    + EMD dictionary update - make all categories optional --
;
  
5.181  2014-10-28  
;
    Changes (ag,ez,jdw):
    + NMR updates for deposition system -
;
  
5.182  2014-11-07  
;
    Changes (ag,ez,jdw):
    + NMR updates for deposition system -
;
  
5.183  2014-11-21  
;
    Changes (es,cl,jdw):
    + EMD extension dictionary update
;
  
5.184  2014-12-02  
;
    Changes (es,jdw):
    + EMD extension dictionary update
;
  
5.185  2014-12-17  
;
    Changes (ag,ep,jdw):
    + NMR updates for deposition system
;
  
5.186  2015-02-01  
;
    Changes (zf,jdw):
    + NMR updates for deposition system
;
  
5.187  2015-02-03  
;
    Changes (es,cl,jdw):
    + EMD extension dictionary update
;
  
5.188  2015-02-10  
;
    Changes (es,jdw):
    + EMD extension dictionary update
;
  
5.189  2015-02-20  
;
    Changes (es,ep,jdw):
    + EMD extension dictionary update
    + Enumeration updates
;
  
5.190  2015-02-28  
;
    Changes (ep,jdw):
    + Enumeration updates -
    + removed _pdbx_poly_seq_scheme.hetero relationship with _entity_poly_seq.hetero
;
  
5.191  2015-03-10  
;
    Changes (es,jdw):
    + EMD extension dictionary update
;
  
5.192  2015-03-18  
;
    Changes (ep,jdw):
    + Add item _pdbx_depui_entry_details.replace_pdb_id
    + Enumeration updates
;
  
5.193  2015-03-31  
;
    Changes (cs,jdw):
    + remove relationship between _pdbx_reference_entity_subcomponents.prd_id and _pdbx_reference_molecule_list.prd_id
;
  
5.194  2015-04-22  
;
    Changes (ep,jdw):
    + enumeration updates
    + add item _pdbx_contact_author.identifier_ORCID.
    + add chem_comp_model_group extensions.
;
  
5.195  2015-04-28  
;
    Changes (es,jdw):
    + EMD  extension dictionary update
;
  
5.196  2015-04-30  
;
    Changes (ep,jdw):
    + enumeration updates
;
  
5.197  2015-05-06  
;
    Changes (ep,ms,jdw):
    + enumeration updates
;
  
5.198  2015-06-03  
;
    Changes (es,cl,jdw):
    + EMD extension update
;
  
5.199  2015-06-09  
;
    Changes (cl):
    + EMD extension update
;
  
5.200  2015-06-19  
;
    Changes (cl):
    + EMD extension update
;
  
5.201  2015-06-24  
;
    Changes (es):
    + EMD extension update
;
  
5.202  2015-06-26  
;
    Changes (es):
    + EMD regular expression update
;
  
5.203  2015-06-30  
;
    Changes (es):
    + EMD data type refinement
;
  
5.204  2015-07-06  
;
    Changes (es,cl):
    + EMD data type refinement
;
  
5.205  2015-07-17  
;
    Changes (ep,jw):
    + enumeration updates
;
  
5.206  2015-07-20  
;
    Changes (jw):
    + add new category pdbx_audit_conform_extension
;
  
5.207  2015-08-06  
;
    Changes (ep,jw):
    + enumeration updates
;
  
5.208  2015-08-14  
;
    Changes (cl,jw):
    + EM extension update
;
  
5.209  2015-08-30  
;
    Changes (ep,jw):
    + Enumeration updates
;
  
5.210  2015-08-31  
;
    Changes (cl,jw):
    + EM extension update
;
  
5.211  2015-09-08  
;
    Changes (es):
    + EMD extension update
;
  
5.212  2015-09-08  
;
    Changes (cl):
    + EM extension update
;
  
5.213  2015-10-01  
;
    Changes (jdw):
    + _pdbx_nmr_systematic_chem_shift_offset.ordinal replaces the natural category key for this category.
    + Enumeration updates
;
  
5.214  2015-10-08  
;
    Changes (ep):
    + Enumeration updates
    + regex update for type author
;
  
5.215  2015-10-13  
;
    Changes (es):
    + EMD extension update
;
  
5.216  2015-10-14  
;
    Changes (cl):
    + Add  _emd_admin.header_release_date,   _emd_admin.obsoleted_date and  _em_admin.header_release_date
;
  
5.217  2015-10-15  
;
    Changes (jw):
    + add item _pdbx_depui_entry_details.wwpdb_site_id
;
  
5.218  2015-10-22  
;
    Changes (es):
    + EMD extension update
;
  
5.219  2015-10-22  
;
    Changes (cl):
    + EM extension update
;
  
5.220  2015-10-30  
;
    Changes (ep):
    + Enumeration updates
;
  
5.221  2015-11-02  
;
    Changes (ep):
    + Enumeration updates
;
  
5.222  2015-11-11  
;
    Changes (es):
    + EMD extension update
;
  
5.223  2015-11-11  
;
    Changes (jw):
    + Adjust local context for selected NMR and EM data categories.
;
  
5.224  2015-11-19  
;
    Changes (es):
    + EMD extension update
;
  
5.225  2015-11-24  
;
    Changes (es):
    + EMD extension update
;
  
5.226  2015-11-24  
;
    Changes (cl):
    + EM extension update
;
  
5.227  2015-11-24  
;
    Changes (ep):
    + DCC extension update
;
  
5.228  2015-11-28  
;
    Changes (es):
    + EMD extension update
;
  
5.229  2015-12-03  
;
    Changes (jdw):
    + Category context changed for pdbx_nmr_spectral_peak_list
;
  
5.230  2015-12-03  
;
    Changes (es):
    + EMD extension update
;
  
5.231  2015-12-04  
;
    Changes (cl):
    + EM extension update
;
  
5.232  2015-12-07  
;
    Changes (ep):
    + enumeration updates
;
  
5.233  2015-12-08  
;
    Changes (cl,ep):
    + EM extension update
;
  
5.234  2016-01-06  
;
    Changes (ep):
    + description text updates
;
  
5.235  2016-01-21  
;
    Changes (jw):
    + update context for EM data items -
    + add _em_admin.map_hold_date
;
  
5.236  2016-01-26  
;
    Changes (cl,ep):
    + update enumerations and descriptions for EM data items -
;
  
5.237  2016-02-01  
;
    Changes (es):
    + update enumerations and descriptions for EMD data items -
;
  
5.238  2016-02-03  
;
    Changes (jy):
    + enumeration update for item _pdbx_database_status.methods_development_category
;
  
5.239  2016-02-09  
;
    Changes (cl,ap):
    + enumeration update for item _em_imaging.specimen_holder_model
      and _emd_microscopy.specimen_holder_model
    + set local context for categories em_virus_natural_host and em_virus_shell
;
  
5.240  2016-02-24  
;
    Changes (cl,ep):
    + Update local context for selected em_* categories.
    + Add internal data item _pdbx_database_status.auth_req_rel_date
;
  
5.241  2016-03-08  
;
    Changes (ep):
    + Update local context for selected em_* categories.
    + Update internal enumerations for detectors and secondary structure types.
;
  
5.242  2016-03-21  
;
    Changes (jw):
    + add regular expression for ORCID
;
  
5.243  2016-03-25  
;
    Changes (jy,zf):
    + add extensions for group depositions
;
  
5.244  2016-03-31  
;
    Changes (jw):
    + add extensions to capture results from ligand binding assays
;
  
5.245  2016-04-02  
;
    Changes (PDBj):
    + _diffrn_source.type/_diffrn_source.pdbx_synchrotron_beamline deposition enumeration update BL-21 -> PX-BL21
;
  
5.246  2016-04-11  
;
    Changes (ep):
    + deposition beamline enumeration updates
;
  
5.247  2016-04-27  
;
    Changes (ep):
    + deposition beamline enumeration updates
    + add extensions to support pdbx_struct_assembly evidence
;
  
5.248  2016-05-03  
;
    Changes (ep):
    + CAPRI added to _pdbx_database_status.methods_development_category
    + Correct pdbx_nmr_chem_shift_ref.mol_common_name enumeration
    + Add RDC to pdbx_nmr_constraint_file.constraint_subtype enumeration
    + Correct limits of em_3d_crystal_entity.space_group_num
    + EMD updates to status (HOLD8W), remove 'JEM3400FSC CRYOHOLDER', add new microscopes
;
  
5.249  2016-05-24  
;
    Changes (ep):
    + deposition _software.name enumerations updated (CRANK, CRANK2, EVAL15, KYLIN)
    + Add AichiSR synchrotron and beamline BL2S1 to deposiiton diffrn_source
    + Add 'dipolar recoupling' and 'spin diffusion' to _pdbx_nmr_constraint_file.constraint_subtype
    + Add DECTRIS PILATUS3 R 300K detector
    + Update examples to include correct items:
        _pdbx_audit_conform_extension
        _pdbx_chem_comp_depositor_info
        _pdbx_chem_comp_instance_depositor_info
        _pdbx_depui_upload
        _pdbx_deposition_message_info
        _pdbx_deposition_message_file_reference
        _pdbx_struct_ref_seq_depositor_info
        _em_db_reference
        _em_entity_assembly_molwt
        _em_entity_assembly_naturalsource
        _em_image_recording
        _em_interpret_figure
        _em_structure_factors_depositor_info
        _em_volume_selection
        _em_particle_selection
        _em_mask_depositor_info
        _pdbx_struct_special_symmetry
        _pdbx_reference_publication_list
        _pdbx_nmr_chem_shift_ref
        _pdbx_nmr_chem_shift_reference
        _pdbx_reference_entity_poly_link
;
  
5.250  2016-06-04  
;
    Changes (ep):
    + Reduce _pdbx_nmr_exptl_sample_conditions.temperature_units enumeration for deposition system
    + Add deposition system enumeration _diffrn_detector.type with numerous DECTRIS detectors
    + Update examples for:
        _em_author_list
        _em_depui
        _em_grid_pretreatment
        _em_diffraction
        _em_diffraction_shell
        _em_diffraction_stats
        _em_final_classification
        _em_euler_angle_assignment
        _em_ctf_correction
        _em_image_processing
        _em_fsc_curve
        _emd_microscopy
        _emd_image_recording
        _pdbx_deposit_group_index
        _pdbx_entity_src_gen_depositor_info
    + Create parent/child definitions for:
        _em_imaging.specimen_id
        _em_image_scans.image_recording_id
        _em_3d_reconstruction.image_processing_id
        _em_diffraction_stats.image_processing_id
        _em_image_recording.imaging_id
        _em_final_classification.image_processing_id
        _em_startup_model.image_processing_id
        _em_euler_angle_assignment.image_processing_id
        _em_ctf_correction.image_processing_id
        _em_volume_selection.image_processing_id
        _em_image_processing.image_recording.id
        _emd_microscopy.emd_specimen_id
        _emd_image_recording.emd_microscopy_id
        _emd_image_digitization.emd_image_recording_id'
        _emd_image_processing.emd_image_recording_id'
        _emd_startup_model.emd_image_processing_id
        _emd_angle_assignment.emd_image_processing_id
        _emd_final_reconstruction.emd_image_processing_id
        _emd_final_classification.emd_image_processing_id
        _emd_particle_selection.emd_image_processing_id
        _emd_volume_selection.emd_image_processing_id
        _emd_ctf_correction.emd_image_processing_id
        _emd_crystallography_stats.emd_image_processing_id
;
  
5.251  2016-07-05  
;
    Changes (ep):
    + Change description of reflns.pdbx_CC_half and reflns_shell.pdbx_CC_half
      to refer to a decimal value.
    + Remove local context for _pdbx_deposit_group.group_id
    + Update enumerations for _pdbx_nmr_chem_shift_ref.atom_group and
      _pdbx_nmr_exptl_sample_conditions.pH_units
    + Description updates to several emd related categories
    + Deposition updates to BRUKER IMUS MICROFOCUS source and RAYONIX
      MX225-HS/MX170-HS detectors
    + Range limits for reflns.pdbx_CC_half
    + _pdbx_item_linked_group and _pdbx_item_linked_group_list updates for
      pdbx_chem_comp_model_*, em_*, emd_* and_pdbx_struct_special_symmetry
      categories
;
  
5.252  2016-07-27  
;
    Changes (ep):
    + emd_virus_shell.triangulation and _em_virus_shell.triangulation, changle value to positive integer
    + Add DECTRIS PILATUS3 R CdTe detectors to diffrn_detector.type
;
  
5.253  2016-08-26  
;
    Changes (ep):
    + Add enumeration for emd_map.contour_level_source and em_map.contour_level_source
;
  
5.254  2016-09-19  
;
    Changes (ep):
    + Extend enumeration for pdbx_nmr_chem_shift_ref.mol_common_name to include
      'methionine' and 'deuterium oxide'
    + Add SLAC sector MFX
    + Correct example for pdbx_reference_linked_entity_link
    + Enhanced EM extension dictionary
;
  
5.255  2016-09-28  
;
    Changes (ep):
    + Add range limits for reflns.pdbx_CC_half and reflns_shell.pdbx_CC_half
    + Add pdbx_deposit_group.group_title and pdbx_deposit_group.group_description
    + emd_microscopy.microscope add FEI/PHILIPS CM10
    + em_imaging.microscope_model add FEI/PHILIPS CM10, JEOL 100B, SIEMENS SULEIKA
    + Enhanced EM extension dictionary
    + Add_ndb_struct_na_base_pair.propel as alias for _ndb_struct_na_base_pair.propeller
;
  
5.256  2016-10-18  
;
    Changes (ep):
    + em_vitrification.instrument add ZEISS PLUNGE FREEZER CRYOBOX
    + Add em_3d_reconstruction/emd_final_reconstruction refinement_type
      attribute to replace fsc_type.
    + _emd_admin.hold_expiry_date renamed _emd_admin.map_hold_date
;
  
5.257  2016-11-22  
;
    Changes (ep):
    + struct_keywords.pdbx_keywords add documented enumerations
    + pdbx_released_exp_data_set.data_set_type add EMPIAR
    + diffrn_detector.type: Add Bruker PHOTON II, TVIPS TEMCAM-F416
    + diffrn_source.type add Excillum MetalJet sealed tube generators
    + pdbx_data_processing_status.task_name: update examples and provide
      annotation enumeration
    + make pdbx_nmr_refine.software_ordinal a key for category
    + em_entity_assembly_molwt: Make units and value non-mandatory
;
  
5.258  2016-11-29  
;
    Changes (ep):
    + Add missing detectors to em_image_recording.file_or_detector_model
    + Add HITACHI EF3000 to em_imaging.microscope_model
    + For deprecated em_* categories, change context to WWPDB_DEPRECATED and
      provide mapping to replacement
;
  
5.259  2016-11-30  
;
    Changes (ep):
    + Allow 0.0 in range for em_diffraction_stats.overall_phase_error
    + _em_entity_assembly_recombinant.plasmid: make non-mandatory
    + Flag _em_helical_entity, em_helical_entity.hand,
     _em_single_particle_entity, _em_virus_entity.ictvdb_id, as deprecated
     in V5RC and provide forward reference possible.
;
  
5.260  2016-11-30  
;
    Changes (jdw):
     + Add item _audit_author.identifier_ORCID
     + Add category pdbx_entity_instance_feature
;
  
5.261  2016-12-06  
;
    Changes (ep/esg/cl):
    + Allow 0.0 in range for emd_crystallography_stats.overall_phase_error
    + emd_recombinant_expression.plasmid: make non-mandatory
    + Reclassify the category_group for em_ categories
    + Add pdbx_biocurator_comment and pdbx_depositor_comment
;
  
5.262  2016-12-19  
;
    Changes (ep/jb):
    + Update pdbx_struct_assembly_gen_depositor_info category for better support
      of assemblies.
    + Add pdbx_entity_instance_feature.auth_seq_num and auth_comp_id
    + Add DECTRIS EIGER X 500K to diffrn_detector.type
    + Add "FRM II BEAMLINE BIODIFF" to diffrn_source.type
    + Remove context for audit_author.identifier_ORCID
    + Item context added for audit_author.address
;
  
5.263  2017-01-03  
;
    Changes (jw/ep):
    + add units micrometres, micrometres_squared, teraphotons_per_pulse, kiloelectron_volts,
      microjoules, hertz, femtoseconds, microliters_per_min
    + add category group xfel_group
    + incorporate draft xfel dictionary extension
    + incorporate draft diffraction data extension and supporting category group
    + Add _pdbx_struct_assembly_gen_depositor_info.all_chains
;
  
5.264  2017-01-05  
;
    Changes (ep/M. Hekkelman):
    + Change _pdbx_struct_assembly_gen_depositor_info.chain_id_list non-mandatory
    + Correct inconsistent mandatory setting for _atom_site.label_alt_id,
      _atom_site.label_comp_id, _atom_site.label_atom_id,
      _diffrn_refln.wavelength_id, _atom_site.label_entity_id,
      _atom_site.label_seq_id, _refln.wavelength_id, _atom_site.label_asym_id,
      _struct_conn.ptnr1_label_atom_id, _struct_conn.ptnr2_label_atom_id,
      _struct_mon_prot_cis.label_alt_id, _struct_site_gen.label_alt_id
    + Split up pdbx_struct_assembly_auth_evidence into
      pdbx_struct_assembly_auth_classification. Export categories to v5rc
    + Make _pdbx_struct_assembly_gen_depositor_info.chain_id_list,
      _pdbx_struct_assembly_gen_depositor_info.full_matrices,
      _pdbx_struct_assembly_gen_depositor_info.at_unit_matrix,
      non-mandatory for archive, but mandatory depui
    + Make pdbx_nmr_refine.software_ordinal a key for category internally
    + Add adamantane to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
;
  
5.265  2017-02-05  
;
    Changes (ep):
    + Add BRUKER TURBO X-RAY SOURCE and OXFORD DIFFRACTION NOVA to list of
      X-ray sources for deposition system.
    + Define 4x3_matrix, id_list, symmetry_operation as regular expressions
      for use in deposition system to validate
      pdbx_struct_assembly_gen_depositor_info
    + Add pdbx_struct_assembly_gen_depositor_info.symmetry_operation
;
  
5.266  2017-02-11  
;
    Changes (ep):
    + For 4x3_matrix - allow spaces at start of row
    + add pdbx_struct_assembly_auth_evidence_depositor_info. Change parent of pdbx_struct_assembly_gen_depositor_info
      to pdbx_struct_assembly_depositor_info
    + export pdbx_binding_assay to public in v5rc
;
  
5.267  2017-02-15  
;
    Changes (ep):
    + Export pdbx_entity_instance_feature to public in v5rc
    + For pdbx_entity_instance_feature.comp_id change parent to atom_site.label_comp_id
    + Add parent atom_site.auth_comp_id to pdbx_entity_instance_feature.auth_comp_id
;
  
5.268  2017-02-17  
;
    Changes (ep):
    + Add internal pdbx_binding_assay.auth_comp_id
    + Provide limits for pdbx_binding_assay.assay_pH and
      pdbx_binding_assay.assay_temperature
    + Make pdbx_binding_assay.assay_type, pdbx_binding_assay.assay_value and
      pdbx_binding_assay.assay_value_type non-mandatory
;
  
5.269  2017-02-27  
;
    Changes (ep):
    + Add STARANISO to deposition software.name enumeration list
    + Add NSRRC BEAMLINE TPS 05A synchrotron beamline to diffrn.source.type
    + Update deposition example for refins.pdbx_starting_model
    + Add "MAATEL BIODIFF" to diffrn_detector.type
    + Update pdbx_struct_assembly_auth_evidence.experimental_support
      enumeration to include 'immunoprecipitation'
;
  
5.270  2017-03-01  
;
    Changes (ep):
    + Update pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
      enumeration to include 'immunoprecipitation'
;
  
5.271  2017-03-09  
;
    Changes (ep):
    + Add category group assignments for pdbx_unobs_or_zero_occ_residues,
      pdbx_unobs_or_zero_occ_atoms, pdbx_struct_mod_residue,
      pdbx_distant_solvent_atoms, _pdbx_struct_special_symmetry, pdbx_pdb_compnd,
      pdbx_pdb_source
    + Update context values to WWPDB_LOCAL for pdbx_remediation_atom_site_mapping
    + Parent for _pdbx_remediation_atom_site_mapping.auth_alt_id removed.
    + Add MIRAS, SIR to deposition enumeration for _refine.pdbx_method_to_determine_struct
    + Change type for pdbx_hybrid.residue_names to line based on usage
    + Add category keys for pdbx_source and pdbx_refine_ls_restr_ncs
    + To support data from pdb_extract, added pdbx_crystal_alignment category
      and updates to exisitin pdbx_phasing_MR, reflns_shell, reflns categories
    + For 4x3 matrix - require space between columns
    + Add new categories to support versioning: pdbx_audit_revision_history,
      pdbx_audit_revision_category, pdbx_audit_revision_group, pdbx_audit_revision_item,
      pdbx_audit_revision_details
    + For v5rc: Set item context on the following to WWPDB_LOCAL:
      _atom_site.Cartn_x_esd, _atom_site.Cartn_y_esd, _atom_site.Cartn_z_esd,
      _atom_site.occupancy_esd, _atom_site.B_iso_or_equiv_esd,
      _atom_site_anisotrop.U[1][1]_esd, _atom_site_anisotrop.U[2][2]_esd,
      _atom_site_anisotrop.U[3][3]_esd, _atom_site_anisotrop.U[1][2]_esd,
      _atom_site_anisotrop.U[1][3]_esd, _atom_site_anisotrop.U[2][3]_esd
;
  
5.272  2017-03-14  
;
    Changes (ep):
    + For v5rc: Set category context to WWPDB_LOCAL for pdbx_version,
      database_PDB_rev and database_PDB_rev_record
    + Add ssbond to enumeration for pdbx_data_processing_status.status
    + Set WWPDB_LOCAL context for em_2d_crystal_entity.c_sampling_length in
      v5_next but not v5rc.
;
  
5.273  2017-03-20  
;
    Changes (ep):
    + For v5rc: Set category context to WWPDB_LOCAL for computing
    + For v5rc: Remove context on the following due to existing data in archive
      _atom_site.Cartn_x_esd, _atom_site.Cartn_y_esd, _atom_site.Cartn_z_esd,
      _atom_site.occupancy_esd, _atom_site.B_iso_or_equiv_esd,
      _atom_site_anisotrop.U[1][1]_esd, _atom_site_anisotrop.U[2][2]_esd,
      _atom_site_anisotrop.U[3][3]_esd, _atom_site_anisotrop.U[1][2]_esd,
      _atom_site_anisotrop.U[1][3]_esd, _atom_site_anisotrop.U[2][3]_esd
    + Add 'Bruker METALJET' to _diffrn_detector.type enumeration
    + Flag _pdbx_audit_revision_details.type as mandatory for deposition.
    + Add _pdbx_crystal_alignment.ybeam_esd
    + Make _refine_B_iso.pdbx_residue_num, _refine_B_iso.pdbx_strand,
      _refine_B_iso.pdbx_residue_name non-mandatory
    + Correct examples for pdbx_audit_revision_history and
      pdbx_audit_revision_group
    + Update enumeration for _pdbx_audit_revision_group.group
    + Create/update examples for emd_molecular_mass, emd_vitrification,
      emd_angle_assignment, emd_particle, emd_volume, emd_modelling_initial_model
;
  
5.274  2017-03-20  
;
    Changes (ep):
    + For v5rc: Remove category context for database_PDB_rev
      and database_PDB_rev_record
    + Add 'Force Field X' to deposition enumeration for software.name
;
  
5.275  2017-03-28  
;
    Changes (ep/mg):
    + Move 'Bruker METLJET' from diffrn_detector.type enumeration to
      diffrn_source.type
    + Change 'SSRF BEAMLINE BL17U' ine diffrn_source.type enumerate to
      'SSRF BEAMLINE BL17U1'
    + Add 'Agrovata', 'DIMPLE', 'SHELXL-97' to software.name deposition
      enumeration
;
  
5.276  2017-04-06  
;
    Changes (ep/mrs):
    + Correct capitalization of enumerations in pdbx_contact_author.contry
      and pdbx_audit_support.country.
    + Correct capitalization of enumerations of _
      pdbx_SG_project.full_name_of_center
    + Update archive enumerations for pdbx_nmr_exptl_sample.concentration_units
      to match deposition enumeration
    + For deprecated em_* categories, in which a forward reference is provided
      to new item in dictonary, provide the reverse mapping as well.
    + For v5rc: For deprecated computing category provide forward references
      to software category
    + For v5rc: export _pdbx_database_status.recvd_initial_deposition_date
      and indicate replaces database_PDB_rev.date_original
    + For v5rc: remove pdbx_binding_assay category
    + Extend enumeration for _pdbx_nmr_constraint_file.constraint_subtype
      ('PRE', 'PRE solvent', 'CSP')
    + For v5rc: For deprecated pdbx_version category provide replacement
      items names
;
  
5.277  2017-04-08  
;
    Changes (ep):
    + For v50: correct  WWPDB_LOCAL context for
      _pdbx_database_status.date_begin_release_preparation, and remove
      context for _pdbx_database_status.status_code_cs
;
  
5.278  2017-04-18  
;
    Changes (ep):
    + Add WWPDB_LOCAL context for entry.pdbx_DOI
    + Add 'Direct Drive' to _pdbx_nmr_spectrometer.model deposition enumeration
    + For v50: Mark as WWPDB_LOCAL context for database_PDB_rev
      and database_PDB_rev_record
;
  
5.279  2017-04-20  
;
    Changes (ep):
    + Add 'Data processing' to _pdbx_audit_revision_group.group enumeration
    + Add 'Obsolete' to _pdbx_audit_revision_details.type
    + Change enumeration in _emd_map.endian_type and _em_map.endian_type
      from 'small' to 'little'
;
  
5.280  2017-05-18  
;
    Changes (ep):
    + Add pdbx_supporting_exp_data_set category
    + Add _pdbx_depui_status_flags.has_sas_data and
      _pdbx_depui_status_flags.is_sas_deposited
    + Add NSLS-II and MAX_IV synchrotrons to deposition enumeration lists
    + Extend software.name enumeration list for deposition system.
    + Add BIOISIS to pdbx_database_release.db_name enumeration list.
    + Add regular expression for author names (audit_author.name,
      citation_author.name) for deposition system
    + Make deposition taxonomy mandatory (_entity_src_nat.pdbx_ncbi_taxonomy_id,
     _pdbx_entity_src_syn.ncbi_taxonomy_id,
     _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id,
     _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id)
    + Add detector types and scattering types to deposition enumerations for
      diffrn_detector.type and diffrn_source.source
;
  
5.281  2017-05-29  
;
    Changes (ep):
    + Add depositon specific enumerations for
      diffrn_detector.pdbx_collection_date and
      entity_poly.pdbx_seq_one_letter_code.
    + Make pdbx_depui_status_flags.has_viewed_validation_report mandatory
      for deposition
    + Add pdbx_contact_author.legacy_address to replace audit_contact_author.address.
    + Correct enumerations for deposition _diffrn_source.pdbx_synchrotron_site
      (MAX II, MAX IV)
    + Add beamlines 'PAL/PLS BEAMLINE 6D', 'ILL BEAMLINE LADI',
      'ILL BEAMLINE LADI III' to deposition diffrn_source.type
;
  
5.282  2017-06-19  
;
    Changes (ep):
    + Add depositon specific open enumeration for
      _pdbx_audit_support.funding_organization
;
  
5.283  2017-06-27  
;
    Changes (ep):
    + Change type for pdbx_database_status.recvd_initial_deposition_date to
      yyyy-mm-dd from yyyy-mm-dd:hh:mm for xsd type checking
    + Add 'FEI FALCON III (4k x 4k)' to enumeration for
      em/emd_image_recording.film_or_detector_model
    + Correct type of source for deposition for 'Xenocs GeniX 3D Cu HF' in
      diffrn_source.type enumeration
;
  
5.284  2017-07-01  
;
    Changes (ep):
    + Add pdbx_depui_status_flags.use_sas_refine
    + Extend deposition enumeration of software.name
;
  
5.285  2017-07-08  
;
    Changes (ep):
    + Extend deposition enumeration for _pdbx_audit_support.funding_organization
    + For em_ related categories, set context based on public V50
    + Add 'carbohydrate dihedral angle' to _pdbx_nmr_constraint_file.constraint_type
    + Extend soft limit range for em_image_recording.avg_electron_dose_per_image/
      emd_image_recording.average_electron_dose_per_image
    + Set pdbx_depui_status_flags.is_grant_funded mandatory for deposition
;
  
5.286  2017-07-12  
;
    Changes (jw):
    + _pdbx_diffrn_data_section.type_scaled correct enumeration
    + Remove range limits for _pdbx_diffrn_image_proc.phi_value
    + Rename _pdbx_xfel_sample_delivery_injection.type to
      _pdbx_xfel_sample_delivery_injection.description
    + Change type of _pdbx_xfel_detector.detector from 'code' to 'line'
;
  
5.287  2017-07-16  
;
    Changes (jw/ns):
    + Correct enumeration in _pdbx_diffrn_data_section_contents.content_type
    + Changed _pdbx_xfel_data_reduction.frames_hits to
      _pdbx_xfel_data_reduction.frame_hits.
    + Add _pdbx_xfel_data_reduction.crystal_hits,
      _pdbx_xfel_data_reduction.droplet_hits,
      and _pdbx_xfel_data_reduction.lattices_indexed
;
  
5.288  2017-07-17  
;
    Changes (Pdbx/mmCIF Working Group):
        + replace items names d_resolution_* with d_limit_* and update related definitions.
        + add item _pdbx_diffrn_merge_rejected_list.details
        + add items _pdbx_diffrn_merge_image_list.image_id_begin and _pdbx_diffrn_merge_image_list.image_id_end
        + add items _pdbx_diffrn_unmerged_cell.Bravais_lattice
        + add items _pdbx_diffrn_unmerged_refln.scan_id and _pdbx_diffrn_unmerged_refln.scale_value
        + add category pdbx_diffrn_scan
;
  
5.289  2017-08-03  
;
    Changes (ep):
    + Reintegrate duplicate save frames
    + Add 'PDB_ACC' to database_2.database_id  enumeration
    + Correct type for pdbx_nmr_exptl_sample.concentration_units to
      match enumeration
    + Add MCMR (Midwest Center for Macromolecular Research) to
      pdbx_SG_project.initial_of_center and pdbx_SG_project.full_name_of_center
;
  
5.290  2017-08-30  
;
    Changes (ep):
    + Add 'FISCHIONE INSTRUMENTS DUAL AXIS TOMOGRAPHY HOLDER' to
      emd_microscopy.specimen_holder_model and em_imaging.specimen_holder_model
      enumerations
    + Add soft and hard limits for reflns.pdbx_Rrim_I_all,
      reflns_shell.pdbx_Rrim_I_all, reflns.pdbx_Rpim_I_all,
      reflns_shell.pdbx_Rpim_I_all, reflns_shell.pdbx_Rrim_I_all_anomalous,
      reflns_shell.pdbx_Rpim_I_all_anomalous, reflns.pdbx_Rrim_I_all_anomalous,
      reflns.pdbx_Rpim_I_all_anomalous
    + Add DepUI enumeration for em_software.name and emd_software.name
    + Make pdbx_struct_assembly_auth_evidence.details and
      pdbx_struct_assembly_depositor_info.details mandatory at deposition
    + Update enumeration for _pdbx_audit_support.funding_organization
    + Add _pdbx_deposit_group.group_type
    + Remove ESRF BEAMLINE ID30A from diffrn_source.type
    + Update software.name enumeration with role software used (for deposition)
;
  
5.291  2017-09-10  
;
    Changes (ep):
    + Add 'RMVD' to enumeration for pdbx_database_status.status_code,
      pdbx_database_status.status_code_sf, pdbx_database_status.status_code_mr,
      pdbx_database_status.status_code_cs
    + Add enumeration for emd_grid.model and em_sample_support.grid_type
    + Add enumeration for em_imaging_optics.energyfilter_name
      and emd_specialist_optics.energyfilter_name
    + Correct capitalization of BRUKER METALJET in diffrn_source.type
    + Add entity_branch_extension to dictionary (adds pdbx_entity_branch_link,
      pdbx_entity_branch_list and adds to entity.type)
;
  
5.292  2017-10-18  
;
    Changes (ep/jmb):
    + Add _pdbx_depui_validation_status_flags.tls_no_aniso to flag TLS
      records without anisotropic ones during deposition
    + Add _pdbx_depui_validation_status_flags.adp_outliers_zero to flag
      zero B factors during deposition
    + Update _pdbx_audit_support.funding_organization enumeration
    + Add European XFEL site and beamlines to diffrn_source.type,
      diffrn_source.pdbx_synchrotron_beamline and
      diffrn_source.pdbx_synchrotron_site
    + pdbx_database_related.db_name deposition enumeration extended to
      include matching content_type context.
    + Add upper range limit for reflns.percent_possible_obs and
      reflns_shell.percent_possible_obs
    + Require reflns.pdbx_R_split and reflns_shell.pdbx_R_split to be positive
      and create advisory limits for deposition.
    + Add 'LIQUID ANODE' to Deposition enumeration for diffrn_source.source.
      Change METALJET generators in diffrn_source.type to match.
    + Extend enumeration for pdbx_struct_assembly_auth_evidence.experimental_support
;
  
5.293  2017-11-27  
;
    Changes (ep/ar/cl):
    + Correct spelling errors in category_group_list.description
    + Add item_sub_category.id for TLS definitions in pdbx_refine_tls
    + Add _citation_author.identifier_ORCID with WWPDB_LOCAL context
    + Add SPOTITON to em_virtification.instrument/emd_vitrification.instrument
      enumeration
    + Add GATAN K3 detectors to _emd_image_recording.film_or_detector_model and
      _em_image_recording.film_or_detector_model enumeration
    + Add 'GIF Bioquantum' to _em_imaging_optics.energyfilter_name and
      _emd_specialist_optics.energyfilter_name enumeration
    + Update deposition description for citation_author.name
    + Add SwissFEL and PAL-XFEL enumerations to diffrn_source category enumerations
    + Set maximum of 30 seconds for _em_image_recording.average_exposure_time and
      _emd_image_recording.average_exposure_time
    + Add 'HOLD FOR 4 WEEKS' to enumeration pdbx_database_status.dep_release_code_struct_fact
;
  
5.294  2018-01-11  
;
    Changes (ep):
    + Add "SLAC LCLS BEAMLINE AMO" to _diffrn_source.type, add
      "AMO" to _diffrn_source.pdbx_synchrotron_breamline to deposition
      enumerations.
    + Correct _diffrn_source.type for "BRUKER D8 QUEST" - is a SEALED TUBE.
    + Update/add range limits for _emd_microscopy.nominal_defocus_max,
      _emd_microscopy.nominal_defocus_min, _em_imaging.nominal_defocus_max,
      _em_imaging.nominal_defocus_min, _emd_image_recording.average_exposure_time,
      _em_image_recording.average_exposure_time, _emd_microscopy.nominal_magnification,
      _em_imaging.nominal_magnification, _em_focused_ion_beam.initial_thickness,
      _emd_sectioning_focused_ion_beam.initial_thickness, _em_focused_ion_beam.current,
      _emd_sectioning_focused_ion_beam.current, _em_imaging.nominal_cs,
      _em_imaging.c2_aperature_diameter, _em_imaging.calibrated_defocus_max,
      _emd_microscopy.nominal_cs, _emd_microscopy.c2_aperature_diameter,
      _emd_microscopy.calibrated_defocus_max.
    + Add 'ISOLDE" to enumeration for _software.name
    + Add "JEOL CRYO ARM 200" and "JEOL CRYO ARM 300" to
      _emd_microscopy.microscope and _em_imaging.microscope_model
    + Improve date_dep regular expression to prevent zero dates
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add 'HOLD FOR 8 WEEKS' to enumeration pdbx_database_status.dep_release_code_struct_fact
    + Add 'Bruker PHOTON III' and correct type of 'Bruker PHOTON II' in
      _diffrn_detector.type enumeration.
    + Add 'GRAPHENE OXIDE' to _em_sample_support.grid_material enumeration
;
  
5.295  2018-02-07  
;
    Changes (ep):
    + Add SIMBAD to _software.name enumeration
    + Add 'Sculptor', 'SUPER' and 'FOCUS' to em_software.name and
      _emd_software.name enumerations
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Extend _pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
      enumeration
    + Change data type for _emd_specialist_optics.energyfilter_upper and
      _emd_specialist_optics.energyfilter_lower to float from text
    + Remove 4x3_matrix and implement 3x4_matrices
    + Add enumeration for _pdbx_deposit_group.group_type
    + Add _em_imaging_optics.energyfilter_slit_width and
      _emd_specialist_optics.energyfilter_slit_width.
    + Switch to closed enumeration for _pdbx_audit_support.funding_organization.
    + Change type of _pdbx_depui_validation_status_flags.adp_outliers_zero to text
;
  
5.296  2018-03-06  
;
    Changes (ep):
    + Ensure _diffrn_detector.type, _diffrn_source.pdbx_synchrotron_beamline,
      _diffrn_source.pdbx_synchrotron_site enumerations complete
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add RNA-Puzzles to _pdbx_database_status.methods_development_category enumeration
    + Add _pdbx_audit_support.details
;
  
5.297  2018-03-22  
;
    Changes (ep):
    + Add "MAXIMUM LIKELIHOOD" to _emd_angle_assignment.type and
      _emd_angle_assignment.type enumeration
    + Extend range for _em_image_recording.average_exposure_time and
      _emd_image_recording.average_exposure_time
    + Update diffrn_source category deposition related enumerations
;
  
5.298  2018-04-17  
;
    Changes (ep):
    + Allow any number of digits for emd_id
    + Add "PSI JUNGFRAU 1M" to diffn_detector.type enumeration
    + Add pdbx_depui_status_flags.merged_fail
;
  
5.299  2018-05-12  
;
    Changes (ep):
    + Update pdbx_item_enumeration.detail for _pdbx_nmr_spectrometer.model
    + Extend enumeration for _pdbx_audit_support.funding_organization
;
  
5.300  2018-06-07  
;
    Changes (ep):
    + Update pdbx_deposit_group.group_type enumeration
    + Extend ranges to match EMDB schema for em_imaging.calibrated_defocus_max,
      _emd_microscopy.calibrated_defocus_max,
      _em_start_model.random_conical_tilt_angle,
      _emd_startup_model.random_conical_tilt_angle,
      _emd_microscopy.nominal_cs,
      _em_imaging.nominal_cs
    + Change units for emd_fiducial_markers.diameter and
      _em_fiducial_markers.diameter
    + Change units, range, and mandatory flag for
      _em_focused_ion_beam.dose_rate
    + Add 'JEOL 3100FEF' to em_imaging.microscope_model and
      emd_microscopy.microscope
;
  
5.301  2018-06-25  
;
    Changes (ep):
    + Update point_group regular expression type
    + Add beamline 'SACLA BEAMLINE BL2' and 'APS BEAMLINE 34-ID'
      to _diffrn_source.type enumeration
    + Change context of _citation_author.identifier_ORCID to make public
    + Extend enumerations with _pdbx_audit_support.funding_organization
    + Provide deposition specific help text for _pdbx_nmr_representative.conformer_id
    + Make _pdbx_contact_author.identifier_ORCID mandatory during deposition
;
  
5.302  2018-07-03  
;
    Changes (ep):
    + Update xfel extension to v3
;
  
5.303  2018-07-23  
;
    Changes (ep):
    + Extend _software.language enumeration
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add COUNTER-DIFFUSION to deposition enumeration for _exptl_crystal_grow.method
    + Add 'JEOL CRYOSPECPORTER' to _em_imaging.specimen_holder_model and
      _emd_microscopy.specimen_holder_model enumerations
    + Extend deposition enumerations for _software.name
    + Add range limits to xfel extension
    + Require _atom_site.pdbx_PDB_model_num non-zero positive integer
    + For deposition, require _pdbx_nmr_representative.conformer_id to be positive integer
;
  
5.304  2018-08-01  
;
    Changes (ep):
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Correct _emd_software.emd_microscopy_id parent relationship
    + Update entity_branch_extension
;
  
5.305  2018-08-16  
;
    Changes (ep):
    + Update entity_branch_extension
    + Update limits of pdbx_serial_crystallography_sample_delivery_injection.injector_temperature
;
  
5.306  2018-09-04  
;
    Changes (ep):
    + Correct _diffrn_source.type enumeration for 'MICROMAX-003'
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add Diamond beamlines VMXi and VMXm to _diffrn_source.type
    + Add "Gorgon" and "Pathwalking" to _em_software.name and _emd_software.name
;
  
5.307  2018-10-15  
;
    Changes (ep/jmb):
    + Correct examples for _pdbx_related_exp_data_set
    + _diffrn_detector.type correct type for 'BRUKER PHOTON 100'
    + Extend audit content types to support 'Chemical component'
    + Add cisTEM and Toaz to em_software.name and emd_software.name
    + Update _pdbx_audit_support.funding_organization enumeration
;
  
5.308  2018-11-08  
;
    Changes (ep):
    + Add Buccaneer to _em_software.name/_emd_software.name enumeration
    + Add enumeration to _pdbx_prd_audit.processing_site
    + Add CHESS BEAMLINE G3, PAL-XFEL BEAMLINE NCI beamlines
    + Add Rigaku HyPic-6000HE detector
    + Add newer AVANCE spectrometers to _pdbx_nmr_spectrometer.model
    + Adjust limits for _refine.ls_d_res_high to not include 0
    + Remove use of non_negative_int as regular expression incorrect
    + Add citation_doi and exp_data_doi for use in citation and pdbx_related_exp_data_set
;
  
5.309  2018-11-09  
;
    + Add various em_* categories to em_group
    + Add 'Science and Technology Funding Council' and 'Global Challenges Research Fund'
      to _pdbx_audit_support.funding_organization
    + _pdbx_audit_support.funding_organization mandatory for deposition
    + _em_imaging.c2_aperture_diameter units changed to microns and lower limit changed to 1
    + _pdbx_nmr_chem_shift_ref.mol_common_name add glucose to enumeration
;
  
5.310  2018-12-03  
;
    Changes (ep):
    + Change ec-type to support new enzyme classifications
    + Add TRANSLOCASE to _struct_keywords.pdbx_keywords enumeration
;
  
5.311  2018-12-10  
;
    Changes (ep):
    + Extend chem_comp-extension by adding _pdbx_chem_comp_synonyms.type and
      _chem_comp_atom.pdbx_stnd_atom_id
;
  
5.312  2019-01-29  
;
    Changes (ep):
    + Adjust contexts for _pdbx_chem_comp_audit.annotator and
      _pdbx_chem_comp_audit.details and chem_comp-extension.
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Set maximum for _em_imaging.accelerating_voltage to 400
    + Require _reflns.pdbx_number_measured_all to be positive
    + For deposition, make _refine.pdbx_method_to_determine_struct,
      _refine.pdbx_starting_model, _reflns_shell.number_unique_obs
      mandatory
    + Add 'Excillum MetalJet D2 70 kV' and 'ELETTRA BEAMLINE 11.2C
      to _diffrn_source.type enumeration
    + Change _em_3d_fitting_list.pdb_chain_id type to asym_id
;
  
5.313  2019-02-03  
;
    Changes (ep):
    + Revert change for _refine.pdbx_starting_model being mandatory in deposition
    + Add enumeration for struct_conn.conn_type_id
    + Extend _pdbx_audit_support.funding_organization with KU Leuven
      and Lundbeckfonden
;
  
5.314  2019-03-20  
;
    Changes (ep):
    + Extend _pdbx_audit_support.funding_organization
    + Restrict _entity.pdbx_number_of_molecules to integers
    + Remove polysaccharide(D) and polysaccharide(L)  type from entity_poly.type
    + Update example for _audit_author.identifier_ORCID and
      _citation_author.identifier_ORCID with an invalid checksum
    + Add "LaB6 thermoionic" to _diffrn_source.type enumeration
    + Add emClairity to em_software.name and emd_software.name enumeration
    + Change lower limit for _refine.ls_d_res_low, _refine_ls_shell.d_res_low,
      _refine_ls_shell.d_res_high to not include 0.0
    + Remove enumerations from _struct_conn.pdbx_role, _struct_conn.ptnr1_role,
      _struct_conn.ptnr2_role
;
  
5.315  2019-04-01  
;
    Changes (ep):
    + Add _pdbx_entry_details.has_ligand_of_interest flag
    + Add 'carbonyl carbon' to _pdbx_nmr_chem_shift_ref.atom_group enumeration
    + Extend _pdbx_audit_support.funding_organization
    + Create deposition enumeration for _pdbx_nmr_software.name
;
  
5.316  2019-04-11  
;
    Changes (ep):
    + Add Amber to _em_software.name and _emd_software.name enumeration
    + Extend _pdbx_audit_support.funding_organization
    + Change type of _pdbx_struct_assembly_gen.asym_id_list to text
;
  
5.317  2019-04-24  
;
    Changes (ep):
    + Make _emd_depui.obsolete_instructions, _em_depui.obsolete_instructions,
      em_admin.replace_existing_entry_flag and _emd_admin.replace_existing_entry_flag
      non-mandatory.
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Increase soft upper limit for _reflns_shell.Rmerge_I_obs
    + Add _pdbx_depui_status_flags.post_rel_replacement_reason
    + Add _pdbx_database_status.post_rel_recvd_coord_date, _pdbx_database_status.post_rel_recvd_coord,
      _pdbx_database_status.post_rel_status.
    + Create type 'id_list_spc' for an id list with spaces. Use for
      pdbx_struct_assembly_gen_depositor_info.chain_id_list
;
  
5.318  2019-05-16  
;
    Changes (ep/jb):
    + Add PDB-REDO to software.name enumeration
    + Set upper limit for _exptl_crystal_grow.pH to 14.0
    + Update examples for exptl_crystal_grow.method to match enumeration
    + Add newer AVANCE spectrometers to _pdbx_nmr_spectrometer.model and cleanup
      old partial names
;
  
5.319  2019-05-21  
;
    Changes (ep/rp):
    + Add emd_map_upload extension
    + Remove local context from _pdbx_entry_details.has_ligand_of_interest
    + Add Fragon to software.name enumeration
    + Make pdbx_nmr_chem_shift_software.software_label non-mandatory
;
  
5.320  2019-06-11  
;
    Changes (ep/jmb):
    + Add enumeration for _struct_conn.pdbx_role
    + Adjust descriptions involving country to include region.
    + Rename pdbx_entity_descriptor to pdbx_entity_branch_descriptor
    + Adjust limits of _emd_image_recording.average_electron_dose_per_image and
      _em_image_recording.avg_electron_dose_per_image"
    + Add DECTRIS EIGER2 detectors to _diffrn_detector.type
    + Increase high soft limit for _reflns_shell.pdbx_Rsym_value
;
  
5.321  2019-07-10  
;
    Changes (ep):
    + Expand _diffrn_detector.type, _software.name, _pdbx_audit_support.funding_organiation enumerations
    + Make _pdbx_refine_tls_group.pdbx_refine_id and _pdbx_refine_tls.pdbx_refine_id mandatory
;
  
5.322  2019-08-19  
;
    Changes (ep/jmb):
    + Correct capitalization in _pdbx_nmr_spectrometer.model
    + Expand _diffrn_detector.type, _pdbx_audit_support.funding_organiation enumerations
    + Adjust advisory limits for _reflns.pdbx_Rrim_I_all, _reflns.pdbx_Rpim_I_all, _reflns.pdbx_R_split
    + Add _atom_type.pdbx_scat_Z, _atom_type.pdbx_N_electrons
    + Define emd_id_ci and pdb_id_ci for case insensitive id codes
;
  
5.323  2019-09-11  
;
    Changes (ep):
    + Expand _pdbx_audit_support.funding_organiation enumerations
    + Provide upper limit for _refine_ls_shell.R_factor_R_free
    + Added _pdbx_depui_status_flags.post_rel_replacement_reason_details
      and _pdbx_audit_revision_details.details
    + Update description of _atom_site.label_alt_id
    + Add _refine.pdbx_R_complete and _refine_ls_shell.pdbx_R_complete
;
  
5.324  2019-10-10  
;
    Changes (ep):
    + Adjust range limits for _reflns.pdbx_CC_star, _reflns_shell.pdbx_CC_star
    + Adjust range limits for _reflns.pdbx_R_split, _reflns_shell.pdbx_R_split
    + For deposition, set limits for _exptl_crystal_grow.temp
    + Not not allow 0 values during deposition for reflns_shell.Rmerge_I_all,
      _reflns_shell.Rmerge_I_obs, _reflns.pdbx_Rmerge_I_obs,
      _reflns.pdbx_Rmerge_I_all, reflns.pdbx_Rsym_value,
      _reflns_shell.pdbx_Rsym_value
    + Create internal enumeration for struct_ref_seq_dif.details
    + Expand _pdbx_audit_support.funding_organiation enumerations
    + Use a new type deposition_email for pdbx_contact_author.email
;
  
5.325  2019-10-21  
;
    Changes (ep):
    + Add newer DECTRIS EIGER detectors to _diffrn_detector.type
    + Extend _pdbx_audit_support.funding_organiation enumerations
    + _em_imaging.specimen_holder_model and _emd_microscopy.specimen_holder_model
      add 'GATAN ELSA 698 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER' and
      'FISCHIONE 2550' to enumeration
    + _em_imaging.microscope_model and _emd_microscopy.microscope add
      'TFS GLACIOS' and 'TFS KRIOS' to enumeration.
;
  
5.326  2019-10-28  
;
    Changes (ep):
    + Remove duplicate enumerations from _diffrn_detector.type
    + Correct deposition_email type name
;
  
5.327  2019-11-12  
;
    Changes (ep):
    + Extend pdbx_database_status to include nmr_data contents.
    + Reorganize _pdbx_audit_support.funding_organization such that details
    will include the country.
    + Extend em_software.name to include ERRASER
    + Set upper limit for _diffrn.ambient_temp to 450
    + Add TFA to _pdbx_nmr_chem_shift_ref.mol_common_name. Add fluorine
      to _pdbx_nmr_chem_shift_ref.atom_group
    + Add 'TFS TAOLS' to _em_imaging.microscope_model
    + Correct soft limits for _reflns.percent_possible_obs
    + Make _struct_keywords.pdbx_keywords mandatory for deposition
    + Add soft limits for _reflns.pdbx_CC_half
;
  
5.328  2019-11-26  
;
    Changes (ep):
    + Extend _pdbx_audit_support.funding_organization
    + Add alpha and beta linking D/L saccharide to _chem_comp.type
    + Add 'CONDENSED IUPAC CARBOHYDRATE SYMBOL','IUPAC CARBOHYDRATE SYMBOL'
      'SNFG CARBOHYDRATE SYMBOL' to _pdbx_chem_comp_identifier.type
    + Corrected example for pdbx_entity_branch_link
    + Add 'CARBOHYDRATE ANOMER', 'CARBOHYDRATE ISOMER', 'CARBOHYDRATE RING'
      to examples for pdbx_chem_comp_feature.type
;
  
5.329  2019-12-18  
;
    Changes (ep):
    + Extend _diffrn_detector.type enumeration to include BIX-3, BIX-4
      and iBIX
    + Add _pdbx_chem_comp_synoyms.ordinal as future key
;
  
5.330  2020-01-26  
;
    Changes (ep):
    + Add _pdbx_chem_comp_synoyms.ordinal as key for category (make mandatory)
    + Extend deposition enumeration for pdbx_database_related to include 'split' and 'complete structure'
    + Extend pdbx_nmr_software.name (I-PINE)
    + Limit _reflns.pdc_Rrim_I_all to be less than 5
    + Extend pdbx_audit_support enumeration
    + Add 'ICON' and 'ISOLDE' to  _em_software.name and _emd_software.name enumeration. Remove
      duplicate 'CryoSPARC'
    + Improve description of _em_buffer.pH
    + Add 'NICKEL/TITANIUM' to _em_sample_support.grid_material and _emd_grid.material
    + Create deposition enumeration for _emd_specialist_optics.phase_plate and _em_imaging_optics.phase_plate
    + Add GOLD to emd_support_film.material
;
  
5.331  2020-02-04  
;
    Changes (ep):
    + Add "branched" to pdbx_reference_molecule.represent_as
    + Add 'HITACHI H3000 UHVEM' to _em_imaging.microscope_model
    + Extend pdbx_audit_support enumeration
;
  
5.332  2020-03-03  
;
    Changes (pkeller/ep):
    + Changes to pdbx_refine_tls_group to enforce consistency between TLS group definitions and structure:
        Make the following items children of the corresponding items in atom_site:
        _pdbx_refine_tls_group.beg_auth_asym_id, _pdbx_refine_tls_group.beg_auth_seq_id,
        _pdbx_refine_tls_group.end_label_asym_id, _pdbx_refine_tls_group.end_auth_seq_id
        Add new items _pdbx_refine_tls_group.beg_PDB_ins_code, _pdbx_refine_tls_group.end_PDB_ins_code
    + Add _atom_type.pdbx_scat_Cromer_Mann_a6 and _atom_type.pdbx_scat_Cromer_Mann_b6
    + Add PDBC to examples/enumerations for _pdbx_database_status.deposit_site,
      _pdbx_database_status.process_site, pdbx_chem_comp_audit.processing_site, _chem_comp.pdbx_processing_site,
      _pdbx_prd_audit.processing_site, pdbx_family_prd_audit.processing_site, em_admin.deposition_site,
      _pdbx_chem_comp_model_audit.processing_site, _emd_admin.deposition_site
    + Set upper limit for _refine.ls_R_factor_obs, refine.ls_R_factor_R_free, refine.ls_R_factor_R_work to 1.0
    + Change hard limits to soft for _em_imaging.accelerating_voltage
    + Extend pdbx_audit_support enumeration
    + Add CoMAND to _pdbx_nmr_software.name enumeration
    + Make _pdbx_reference_entity_sequence.type and _pdbx_reference_entity_list.type into enumerations.
;
  
5.333  2020-04-13  
;
    Changes (jt/ep):
    + Add 'ELETTRA BEAMLINE XRD2' to _diffrn_source.type and _diffrn_source.pdbx_synchrotron_beamline
    + Add new funding agency: 'Technology Agency of the Czech Republic',
    'German Federal Ministry for Economic Affairs and Energy',
    'Alzheimer Forschung Initiative e.V.', 'Spar Nord Foundation'
    + Add "GOLD" enumeration to em_support_film.material
    + Add "FEI Falcon IV (4k X 4k)" to _em_image_recording.film_or_detector_model
    + Add "JADAS" and "crYOLO" to em_software.name
    + Add _pdbx_branch_scheme.pdb_ins_code
    + Remove local contet from _pdbx_database_status.status_code_nmr_data
;
  
5.334  2020-05-26  
;
    Changes (ep):
    + Incorpoate branch chain dictionary extension
    + Extend enumeration of pdbx_audit_support.funding_organization
    + Correct diffrn_source.type for "ORNL Spallation Neutron Source BEAMLINE MANDI"
      to indicate spallation source.
    + Add "oligosaccharide" to _pdbx_reference_entity_poly.type
    + Add 'cxi.merge' to _software.name enumeration. Remove 'BUSTER-TNT'
    + Limit _reflns_shell.Rmerge_I_obs in deposition
    + Extend enumeration of _pdbx_reference_molecule.class
;
  
5.335  2020-06-05  
;
    Changes (ep):
    + Remove local contexts from the following categories:
      _pdbx_chem_comp_synonyms, _pdbx_chem_comp_related, _pdbx_chem_comp_atom_related,
      _pdbx_entity_branch_list, _pdbx_entity_branch_link, _pdbx_entity_branch, _pdbx_branch_scheme
    + Remove local contexts from the following attributs:
      _struct_conn.pdbx_ptnr1_atom_stereo_config, _struct_conn.pdbx_ptnr1_leaving_atom_id,
      _struct_conn.pdbx_ptnr2_atom_stereo_config, _struct_conn.pdbx_ptnr2_leaving_atom_id,
      _entity_name_com.pdbx_provenance
;
  
5.336  2020-06-08  
;
    Changes (ep):
    + Add new funding agency: 'Consortia for HIV/AIDS Vaccine Development'
    and 'Tower Cancer Research Foundation'
    + Synchronize pdbx_molecule_features.class enumeration from _pdbx_reference_molecule.class
    + _em_software.name enumeration add DIALS
    + Add 'SSRL BEAMLINE BL12-1' to _diffrn_source.type enumeration
;
  
5.337  2020-06-23  
;
    Changes (ep):
    + Add 'Transport activator' to _pdbx_reference_molecule.class and _pdbx_molecule_features.class
    + Remove 'ELETTRA BEAMLINE XRD2' to _diffrn_source.type and _diffrn_source.pdbx_synchrotron_beamline.
    'ELETTRA BEAMLINE 11.2C' is the same one.
    + Add 'S-Glycosylation' to enumeration for _struct_conn.pdbx_role
    + Add 'eTasED' to em_software.name enumeration
    + Restrict type of em_single_particle_entity.id to integer
    + Add 'Remediation' to pdbx_audit_revision_details.type enumeration
;
  
5.338  2020-07-11  
;
    Changes (ep):
    + Add "MANACA" to _diffrn_source.pdbx_synchrtron_beamline,
      "LNLS SIRUS BEAMLINE MANACA" to _diffrn_source.type and
      "LNLS SIRUS" to _diffrn_source.pdbx_synchrotron enumerations.
    + Update descripion of _atom_site.id to reflect current PDB usage
    + Document that attributes in _reflns_shell category apply to multiple
      shells and not just highest resolution shell
    + Require _emd_helical_parameters.delta_z to be greater that 0
    + Add "The Mark Foundation" to _pdbx_audit_support.funding_organization"
    + Correct "deposition_email" type to be POSIX compliant
;
  
5.339  2020-07-20  
;
    Changes (ep):
    + Add "Synthetic opioid" and "Transition state mimetic' to
      _pdbx_reference_molecule.class and _pdbx_molecule_features.class
      enumerations.
    + Add "The Mark Foundation", "Canada Research Chairs" and "The Swedish Foundation for Strategic Research"
      to _pdbx_audit_support.funding_organization"
    + Add 'PELCO Ultrathin Carbon with Lacey Carbon' to _em_sample_support.grid_type enumeration
;
  
5.340  2020-08-19  
;
    Changes (ep):
    + Create enumeration for pdbx_chem_comp_feture.type
    + Remove ranges for _diffrn_source.pdbx_wavelength_list as not compatible with code type 'line'
    + Update funding enumerations
    + Add SHELXT to _software.name enumeration
    + Remove obsolete enumberations from chem_comp.type 'D-saccharide 1,4 and 1,6 linking',
       'L-saccharide 1,4 and 1,4 linking', 'L-saccharide 1,4 and 1,6 linking',
       'D-saccharide 1,4 and 1,4 linking'
    + Close the enumerations for _pdbx_nmr_constraint_file.constraint_subtype and
       _pdbx_nmr_systematic_chem_shift_offset.type
    + Range for _emd_helical_parameters.delta_phi extended to include 180.0
    + Add 'NMR relaxation study' to _pdbx_struct_assembly_auth_evidence.experimental_support
       eumeration
;
  
5.341  2020-09-08  
;
    Changes (ep):
    + Update funding enumerations
    + Add advisory limits for _em_focused_io_beam.final_thickness
      and _emd_sectioning_focused_ion_beam.final_thickness
    + Add  'methylene carbons' to _pdbx_nmr_chem_shift_ref.atom_group enumeraton
    + Change type of struct_ncs_oper.id, struct_ncs_end_gen.oper_id, pdbx_struct_ncs_virus_gen.oper_id
      to int to match current PDB practice
    + Change _pdbx_struct_assembly.details mandatory based on current use.
    + Change type of pdbx_database_released.db_id type from line to pdbx_related_db_id
;
  
5.342  2020-10-05  
;
    Changes (ep):
    + Remove trailing newlines from dictionary
    + Update funding enumerations
    + Add 'TMSP' to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
    + Add 'CRISpy' to _software.name enumeration
    + Add pdbx_PDB_obsoleted_db_id for list of PDB ids that are obsoleted
    + Add upper limit for reflns_shell.percent_possible_all
    + Add AUCO to enumeraion for _pdbx_database_status.status_code_cs and
      _pdbx_database_status.status_code_mr
;
  
5.343  2020-10-27  
;
    Changes (ep):
    + Remove unused definition of non_negative_int type
    + add STOPGAP and novaSTA to _emd_software.name and _em_software.name enumerations
    + add PRIME and ULTIMA to _software.name enumeration
    + Update funding enumerations
    + Set upper limits for _reflns_shell.Rmerge_I_obs and _reflns.pdbx_Rmerge_I_obs
    + Change code for _pdbx_depui_entry_details.replace_pdb_id to pdbx_PDB_obsoleted_db_id
    + Extend enumeration for _struct_conf_type.id to include "BEND" and "OTHER"
    + Add SYNTHETIC to _emd_supramolecule.source and _em_entity_assembly.source
    + Add categories _em_entity_assembly_synthetic and _emd_synthetic_source
    + Add attribute _atom_site.pdbx_atom_ambiguity
    + Add category pdbx_database_doi
;
  
5.344  2020-11-10  
;
    Changes (ep):
    + Create categories _em_virus_synthetic and _emd_virus_synthetic
    + Add 'TFE' to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
    + Update funding enumerations
    + Make _diffrn_refln.standard_code and _diffrn_refln.scale_group_code
      non-mandatory
;
  
5.345  2021-01-05  
;
    Changes (ep/mw/cv):
    + Addition of _diffrn_refln.pdbx_image_id and _diffrn_refln.pdbx_scan_angle
    + Duplicate words cleanup in descriptions
    + Add enumerations for _pdbx_exptl_crystal_grow_sol.volume_units and
      _pdbx_exptl_crystal_grow_comp.conc_units
    + Add usage information to description of _atom_site
    + Update funding enumerations _pdbx_audit_support.funding_organization
    + Add 'ARP/wARP' to _em_software.name and _emd_software.name enumeration
    + Add _database_2.pdbx_database_acceession and _database_2.pdbx_DOI
    + Add _emd_specialist_optics.details and _em_imaging_optics.details
    + Change attributes to non-mandatory: _em_diffraction_stats.overall_phase_error,
      _em_diffraction_stats.overall_phase_residual, _em_diffraction_stats.r_sym,
      _emd_crystallography_stats.r_sym, _emd_crystallography_stats.overall_phase_error,
      and _emd_crystallography_stats.overall_phase_residual.
    + Change type to float for _em_focused_ion_beam.duration and _emd_sectioning_focused_ion_beam.duration
;
  
5.346  2021-01-20  
;
    Changes (ep):
    + Add LAUENORM to _software.name enumeration
    + Add 'JEOL 1000EES' to _em_imaging.microscope_model and _emd_microscopy.microscope
    + Add _citation.pdbx_database_id_patent to record patents
    + Update funding enumerations _pdbx_audit_support.funding_organization
;
  
5.347  2021-02-16  
;
    Changes (Global Phasing Ltd.):
    + Add items for anomalous diffraction statistics
       _reflns.pdbx_redundancy_anomalous, _reflns.pdbx_CC_half_anomalous,
       _reflns.pdbx_absDiff_over_sigma_anomalous, _reflns.pdbx_percent_possible_anomalous,
       _reflns_shell.pdbx_redundancy_anomalous, _reflns_shell.pdbx_CC_half_anomalous,
       _reflns_shell.pdbx_absDiff_over_sigma_anomalous,
       and _reflns_shell.pdbx_percent_possible_anomalous
    + Add items to cater for anistropic diffraction
      Ellipsoid fit to the cut-off surface:
         _reflns.pdbx_aniso_diffraction_limit_axis_?_ortho[?],
         _reflns.pdbx_aniso_diffraction_limit_?
      Anisotropic B tensor:
         _reflns.pdbx_aniso_B_tensor_eigenvector_?_ortho[?],
         _reflns.pdbx_aniso_B_tensor_eigenvalue_?
      Statistics specific to anisotropic diffraction:
         _reflns.pdbx_percent_possible_*,
	 _reflns_shell.pdbx_percent_possible_*
         for ellipsoidal/spherical and anomalous/non-anomalous diffraction.

      Also add _reflns.pdbx_orthogonalization_convention and new subcategories
      unit_vector and eigendecomposition
    + Add items for a per-reflection signal and parameter-free definition of
      the cut-off surface
      _reflns.pdbx_observed_signal_threshold, _reflns.pdbx_signal_type,
      _reflns.pdbx_signal_details, reflns.pdbx_signal_software_id,
      _pdbx_refln_signal_binning.ordinal,
      _pdbx_refln_signal_binning.upper_threshold,
      _refln.pdbx_signal, _refln.pdbx_signal_status
    + Add and modify items to cater better for umerged reflection data
        Add _diffrn_refln.pdbx_detector_x, _diffrn_refln.pdbx_detector_y,
           _diffrn_refln.pdbx_scale_value
        Modify _diffrn_refln.pdbx_image_id, _diffrn_refln.pdbx_scan_angle
;
  
5.348  2021-03-10  
;
    Changes (jt):
    + Update funding enumerations _pdbx_audit_support.funding_organization
;
  
5.349  2021-03-15  
;
    Changes (ep/jw):
    + Add category pdbx_audit_conform
    + Update funding enumerations _pdbx_audit_support.funding_organization
    + Update descriptions for _entity_poly.pdbx_seq_one_letter_code_can and
      _entity_poly.pdbx_seq_one_letter_code
   +  Add "PSI JUNGFRAU 4M" to _diffrn_detector.type enumerations
;
  
5.350  2021-04-19  
;
    Changes (ep):
    + Add hard limits to _emd_sectioning_focused_ion_beam.initial_thickness and
      _em_focused_ion_beam.initial_thickness
    + Update description of _struct_ref_seq_dif.pdbx_auth_seq_num
    + Add "ALS BREAMLINE 2.0.1" to _diffrn_source.type enumeration. "2.0.1" added to
      enumeration for _diffrn_source.pdbx_synchrotron_beamline.
    + Update _pdbx_audit_support.funding_organization enumeration
    + Add 'subTOM' to _em_software.name enumeration and _emd_software.name
    + Deprecate _emd_map_upload.pixel_spacing and replace by _emd_map_upload.pixel_spacing_{x,y,z}
    + Change _emd_map.symmetry_space_group and _em_map.symmetry_space_group type from line to int
    + Add acetonitrile to enumeration for _pdbx_nmr_chem_shift_ref.mol_common_name
;
  
5.351  2021-06-02  
;
    Changes (ep):
    + Add 'NMR Distance Restraints' and 'electron microscopy' to enumerations for _pdbx_struct_assembly_auth_evidence.experimental_support
      and pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
    + Create new attribute _pdbx_depui_status_flags.has_accepted_assemblies
    + Create new attribute _pdbx_database_status.date_accepted_terms_and_conditions
    + Update description of _reflns.pdbx_redundancy
    + Extend _pdbx_audit_support.funding_organization enumeration.
    + Add 'TFS TUNDRA' to _em_imaging.microscope_model and
      _emd_microscopy.microscope
;
  
5.352  2021-06-08  
;
    Changes (ep):
    + Add _item_enumeration.pdbx_value_display for _exptl.method
    + Add SIFTS extension - creating categories _pdbx_sifts_xref_db,
      _pdbx_sifts_xref_db_segments, _pdbx_sifts_unp_segments and attributes
      _atom_site.pdbx_label_index, _atom_site.pdbx_sifts_xref_db_name,
      _atom_site.pdbx_sifts_xref_db_acc, _atom_site.pdbx_sifts_xref_db_num,
      _atom_site.pdbx_sifts_xref_db_res
;
  
5.353  2021-06-30  
;
    Changes (ep):
    + Add "GN" to _pdbx_nmr_spectrometer.model enumeration
    + Update examples for _database_2.pdbx_database_accession
      and _database_2.pdbx_DOI
    + Update enumeration and details for _pdbx_nmr_spectrometer.field_strength
    + Extend _pdbx_audit_support.funding_organization enumeration.
    + Update description of _pdbx_molecule_features.prd_id
    + Add 'UCSF ChimeraX' to _em_software.name
    + Mark _struct.pdbx_descriptor as local context
    + Add limits for _refine.ls_percent_reflns_obs
    + Add _em_author_list.identifier_ORCID and _emd_author_list.identifier_ORCID
;
  
5.354  2021-07-08  
;
    Changes (ep):
    + Extend _pdbx_audit_support.funding_organization enumeration.
    + Make _pdbx_contact_author.name_salutation non-mandatory
;
  
5.355  2021-07-18  
;
    Changes (ep):
    + Extend _pdbx_audit_support.funding_organization enumeration.
    + Correct captilatization in description of _pdbx_nmr_spectrometer.field_strength
    + Add "SSRF BEAMLINE BL10U2" and "SSRF BEAMLINE BL02U1" to _diffrn_source.type enumeration
;
  
5.356  2021-08-03  
;
    Changes (ep):
    + Extend _pdbx_audit_support.funding_organization enumeration.
    + Add internal _struct.pdbx_center_of_mass_x, _struct.pdbx_center_of_mass_y,
     _struct.pdbx_center_of_mass_z.
    + Add _em_entity_assembly.chimera and _emd_supramolecule.chimera
;
  
5.357  2021-09-01  
;
    Changes (ep):
    + Using new conditional context for pdbx_contact_author, selectively all
      principal investogator information out
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Extend _em_software.name and _emd_software.name enumerations
    + Add _em_image_recording.avg_electron_dose_per_subtomogram and
      _emd_image_recording.average_electron_dose_per_subtomogram
    + Extend _em_map.type, _emd_map.type and _emd_map_upload.type enumerations
;
  
5.358  2021-09-09  
;
    Changes (ep):
    + Correct advisory limits for _em_image_recording.avg_electron_dose_per_subtomogram
      and _emd_image_recording.average_electron_dose_per_subtomogram
    + Extend _pdbx_audit_support.funding_organization enumeration.
;
  
5.359  2021-10-11  
;
    Changes (ep):
    + Update deposition help text for _diffrn.abient_temp
    + Extend _pdbx_audit_support.funding_organization enumeration.
    + Add "BRUKER IMUS 3.0 MICROFOCUS" to _diffrn_source.type enumeration
    + Add IPET and TomoAlign to _em_software.name enumeration
    + Change pdx_item_tye for _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
;
  
5.360  2021-10-31  
;
    Changes (ep):
    + pdbx_prd_audit.processing_site enumeration change PDBe to PDBE to be consistent with rest of dictionary.
    + Extend _pdbx_audit_support.funding_organization enumeration.
    + _refine.ls_R_factor_R_free and _refine.ls_R_factor_obs remove over broad advisory range
    + Add "RIGAKU PhotonJet-R" to _diffrn_source.type enumeration
    + Enhance pdb_id and pdb_id_ci to support PDB extented codes
;
  
5.361  2021-12-07  
;
    Changes (ep/Antanas Vaitkus):
    + Correct capitalization of angstrom in descriptions
    + Correct capitalization of kelvins as a unit. Remove the word
      "degrees" in context of it
    + Add "SCINTILLATION" to _diffrn_detector.detector enumeration
    + Add "Cyberstar LaBr3", "DECTRIS EIGER2 S 1M", "DECTRIS EIGER2 S 4M",
      "DECTRIS EIGER2 S 9M", "DECTRIS EIGER2 S 16M" to
      _diffrn_detector.type deposition enumeration
    + Add "ESRF BEAMLINE ID22" to _diffrn_source.type enumertion
    + Add "GSAS", "ISOLDE" and "PRODD" to _software.name enumeration
    + Extend _pdbx_sudit_support.funding_organization enumeration
    + Add "TFS Selectris" and "TFS Selectris X" to _em_imaging_optics.energyfilter_name
    + Add "FEI tomography" to _em_software.name enumeration
    + Add pdbx_initial_refinement_model category and definitions for
      _em_3d_fitting.initial_refinement_model_id, _em_3d_fitting_list.chain_id,
      _em_3d_fitting_list.chain_residue_range
    + Add _pdbx_struct_oper_list.full_matrix
;
  
5.362  2022-01-12  
;
    Changes (ep):
    + Introduce _pdbx_entity_remapping and _pdbx_chain_remapping categories
    + Extend _pdbx_sudit_support.funding_organization enumeration
    + Add "xia2.multiplex" to _software.name enumeration
    + Extend enumeration _database_2.database_id to include "AFDB", "SMR",
      "MODBASE", "AFDB"
    + Add _struct.pdbx_structure_determination_methodology
    + Add "EMS Lacey Carbon" to _emd_grid.model and _em_sample_support.grid_type
;
  
5.363  2022-02-02  
;
    Changes (ep):
    + Adjust enumerations in _database_2.database_id
    + Extend _pdbx_sudit_support.funding_organization enumeration
;
  
5.364  2022-02-23  
;
    Changes (ep/Aaron Brewster):
    + Enchanced descriptions and addition of attributes to better support
      serial crystallography.
      New definitions:
       _pdbx_serial_crystallography_data_reduction.lattices_merged
       _cell.pdbx_esd_method
       _reflns.pdbx_CC_split_method,
       _exptl_crystal.pdbx_mosaic_method
       _exptl_crystal.pdbx_mosaic_block_size
       _exptl_crystal.pdbx_mosaic_block_size_esd
       _pdbx_crystal_alignment.overall_beam_divergence
       _pdbx_crystal_alignment.overall_beam_divergence_esd
      Updated definitions (description, ranges)
       _pdbx_crystal_alignment.crossfire_x, _pdbx_crystal_alignment.crossfire_x_esd,
       _pdbx_crystal_alignment.crossfire_y, _pdbx_crystal_alignment.crossfire_y_esd,
       _exptl_crystal.pdbx_mosaicity
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Added 'ESRF BEAMLINE BM07' to _diffrn_source.type enumeration and 'BM07' to
      diffrn_source.pdbx_synchrotron_beamline
    + Clean up enumeration in pdbx_initial_refinement_model.source_name
    + Add pdbx_chem_comp_audit to audit_group
;
  
5.365  2022-03-16  
;
    Changes (ep):
    + Cleanup enumeration of _pdbx_initial_refinement_model.source_name
    + Add PRIME-X to _software.name enumeration
    + Enhance description of _entity_poly.pdbx_seq_one_letter_code_can
      to describe chromophore handling
    + Extend _pdbx_audit_support.funding_organization enumeration
;
  
5.366  2022-04-13  
;
    Changes (ep):
    + Add _em_depui.composite_map_deposition and _emd_depui.composite_map_deposition
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add pdbx_data_usage category
;
  
5.367  2022-06-01  
;
    Changes (ep):
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add "POSITION SENSITIVE DETECTOR" to _diffrn_detector.detector enumeration
    + Add Careless and Xtrapol8 to _software.name PDBX enumeration
    + Add "5ATM 3HE, CURVED 120X30 DEGREES" to _diffrn_detector.type enumeration
;
  
5.368  2022-07-19  
;
    Changes (ep/mw):
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add "DIRECT ELECTRON APOLLO (4k x 4k)" to _em_image_recording.film_or_detector_mode enumeration
    + Initial model extension added to dictionary (_pdbx_initial_refinement)
    + pdbx_investigation category added to the model
    + Add "CHESS BEAMLINE 7B2" to _diffrn_source.type enumeration
    + include 0 in the range for _reflns.pdbx_aniso_B_tensor_eigenvalue_*
    + Mark _struct.pdbx_structure_determination_methodology as internal to WWPDB
;
  
5.369  2022-08-31  
;
    Changes (ep/rp/cv):
    + Consolidate EMD/EM namespaces
    + Update _pdbx_audit_support
    + Correct _atom_type.scat_Cromer_Mann_* example
    + Add cctbx.xfel.merge and STARGazer to _software.name enumeration
    + Add "DECTRIS EIGER2 R 4M" to _diffrn_detector.type
    + Expand range of _em_image_scans.sampling_size to 100.0
;
  
5.370  2022-10-25  
;
    Changes (ep):
    + Add _em_3d_fitting_list.accession_code,
      _em_3d_fitting_list.source_name,
      _em_3d_fitting_list.type
    + Deprecate _em_3d_fitting.initiali_refinement_model_id
    + Extend em_software.name list to include CryoDRGN and CryoDRGN2
    + Add "DECTRIS EIGER2 X CdTe 9M" and "DECTRIS EIGER2 XE CdTe 9M"
      to _diffrn_detector.type
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Mark _pdbx_nmr_chem_shift_ref.atom_group and
      _pdbx_nmr_constraint_file.constraint_type as closed enumeration
;
  
5.371  2022-12-01  
;
    Changes (ep/cv/ab):
    + Integrate unmerged data by bringing in minimal imgCIF dictionary and
      define new categories _pdbx_diffrn_batch, _pdbx_diffrn_cell, _pdbx_diffrn_orientation
      _pdbx_diffrn_batch_scan, _pdbx_diffrn_detector_panel_mapping. Add
      _diffrn_refln.frame_id, _diffrn_refln.pdbx_batch_id, _diffrn_refln.pdbx_detector_obs_fast,
      _diffrn_refln.pdbx_detector_obs_slow, _diffrn_refln.pdbx_detector_calc_fast,
      _diffrn_refln.pdbx_detector_calc_slow, _diffrn_refln.pdbx_panel_mapping_id
    + Define uchar5 data type _chem_comp.three_letter_code
;
  
5.372  2022-12-15  
;
    Changes (ep):
    + Mark _pdbx_initial_refinement_model.type as non-mandatory for deposition system
    + Attributes for _struct_ncs_oper changed to mandatory
    + Deposition type for _em_imaging.nominal_defocus_max and
      _em_imaging.nominal_defocus_min to int
    + Add "RIGAKU PhotonJet-S" and "BRUKER IMUS DIAMOND MICROFOCUS"
      to _diffrn_source.type
    + Add EMIRA to _em_software.name enumeration
    + Add CSBID to _pdbx_SG_project.full_name_of_center, _pdbx_SG_project.initial_of_center
      enumerations
    + Extend _pdbx_audit_support.funding_organization enumeration
;
  
5.373  2023-01-09  
;
    Changes (ep):
    + Add 'PDB-Dev' to _pdbx_database_related.db_name enumeration
;
  
5.374  2023-01-28  
;
    Changes (ep):
    + Change _pdbx_sifts_xref_db.res_type enumeration to examples
    + Add pdbx_sifts_xref_db_segments.seq_id_start and
      pdbx_sifts_xref_db_segments.seq_id_start as keys for category.
;
  
5.375  2023-03-07  
;
    Changes (ep):
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add 'Ewald Sphere Correction' to _em_software.name enumeration
;
  
5.376  2023-03-14  
;
    Changes (ep):
    + Move 'EWALD SPHERE CORRECTION' to _em_software.category enumeration
    + Add _pdbx_depui_entry_details.validated_identifier_ORCID
    + Add "Malvern Panalytical PIXcel 1D" to _diffrn_detector.type enumeration
    + Add "TFS FALCON 4i (4k x 4x)" to _em_image_recording.film_or_detector_model
    + Extend _pdbx_audit_support.funding_organization enumeration
;
  
5.377  2023-04-12  
;
    + Add 'HOLD FOR 6 WEEKS' to enumerations for _pdbx_database_status.dep_release_code_struct_fact
      and _pdbx_database_status.dep_release_code_nmr_constraints
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add _reflns.pdbx_redundancy lower limit of 0.
    + Add 'Histidine' to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
    + Update pdbx_nmr_software.name list
;
  
5.378  2023-05-03  
;
    Changes (ep):
    + Correct "TFS FALCON 4i (4k x 4k)" to _em_image_recording.film_or_detector_model
    + Add 'Au-flat 1.2/1.3' to _em_sample_support.grid_type enumeration
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add IPLT to _em_software.name enumeration
    + Adjust entity_id_list data type to be alphanumeric entities which is more in line with
      entity.id type.
    + Define pdb_id_u data type as case insensitive
    + Change data type for _em_3d_fitting_list.pdb_entry_id to pdb_id_u
;
  
5.379  2023-06-01  
;
    Changes (ep/cl):
    + Add _ndb_struct_na_base_pair.hbond_type_leontis_westhof to eventually replace
      _ndb_struct_na_base_pair.hbond_type_12
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Change "LNLS SIRUS" to "LNLS SIRIUS" in _diffrn_source.pdbx_synchrotron_site
      and _diffrn_source.type enumerations
    + Change type of _em_obsolete.id to code
    + Make _diffrn.pdbx_serial_crystal_experiment mandatory for deposition
;
  
5.380  2023-06-12  
;
    Changes (ep):
    + Change type of _em_3d_fitting_list.pdb_entry_id to pdb_id_u
    + Add "MALVERN PANALYTICAL EMPYREAN TUBE" to _diffrn_source.type enumeration
    + Add _em_entity_assembly_naturalsource.details
    + Remove open enumeration from _pdbx_nmr_chem_shift_ref.mol_common_name
    + Make _pdbx_reference_entity_sequence.one_letter_codes non-mandatory
    + Extend _pdbx_audit_support.funding_organization enumeration
;
  
5.381  2023-06-18  
;
    Changes (ep):
    + Add AUCO to enumeration of _pdbx_database_status.status_code_nmr_data
    + Correct pdb_id_u regular expression
    + Add PTM remediation categories and data
      _chem_comp.pdbx_pcm, _chem_comp_atom.pdbx_backbone_atom_flag,
      _chem_comp_atom.pdbx_n_terminal_atom_flag, _chem_comp_atom.pdbx_c_terminal_atom_flag,
      category pdbx_chem_comp_pcm, _pdbx_entry_details.has_protein_modification,
      category pdbx_modification_feature
;
  
5.382  2023-07-17  
;
    Changes (ep):
    + Add  "JEOL 1400/HR + YPS FEG" to _em_imaginh.microscope_model enumeration
    + Add "DECTRIS SINGLA (1k x 1k)" to _em_image_recording.film_or_detector_model enumeration
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add 'consensus EM volume' and 'focused EM volume' to pdbx_database_related.content_type  
    + Add 'Modify backbone' to _pdbx_chem_comp_audit.action_type enumeration
    + Add 'Modify backbone' to _pdbx_chem_comp_audit.action_type enumeration
    + Add Servalcat to _em_softare.name, and _software.name enumerations
;
  
5.383  2023-07-24  
;
    Changes (ep):
    + Add _em_3d_fitting_list.initial_refinement_model_id
    + Add "PSI JUNGFRAU 8M" to _diffrn_detector.type enumeration
    + Add autoPX to _software.name enumeration
    + Add "SSRF BEAMLINE BL03HB" and "SSRF BEAMLINE BL17UM" to
      _diffrn_source.type
    + Extend _pdbx_audit_support.funding_organization enumeration
;
  
5.384  2023-08-02  
;
    Changes (ep):
    + Correct pdbx_item_linked_group_list definitions for pdbx_entity_branch_link 
    + Add PDB-Dev to pdbx_initial_refinement_model.source_name enumeration
    + Temporary removal atom_site.label_atom_id -> chem_comp_atom.atom_id parent/child relationship
;
  
5.385  2023-08-15  
;
    Changes (ep):
    + Extend _pdbx_audit_support.funding_organization enumeration
    + Add "CRYOSOL VITROJET"  to em_vitrification.instrument
;
  
5.386  2023-08-22  
;
Changes (ep):
  + Add em_admin.process_site and em_admin.composite_map
  + For many EM categories and EMDB_PUBLIC
;
  
5.387  2023-08-28  
;
Changes (ep):
  + Add EMDB_PUBLIC context to em_staining and em_final_classification
    categories
  + author data type extended to support structural genomics names
  + Add 'I3' to _em_software.name enumeration
  + Add "RIGAKU HyPix-Arc 150" to _diffrn_detector.type
;
  
5.388  2023-10-02  
;
Changes (ep):
  + Extend _pdbx_audit_support.funding_organization enumeration
  + PTM extension updates to enumerations
  + Add Poky to _pdbx_nmr_softare.name enumeration
;
  
5.389  2023-10-23  
;
Changes (ep):
  + author data type was corrected from 5.387 version so options properly checked
  + Extend _pdbx_audit_support.funding_organization enumeration
  + Add "MAR CCD 300 mm" to _diffrn_detector.type
  + Add definitions for _pdbx_chem_comp_depositor.upload_file_name,
    _pdbx_chem_comp_depositor.upload_file_type
  + Add example for _em_start_model.emdb_id
;
  
5.390  2023-11-20  
;
Changes (ep):
  + Remove NDB, BMCD, and BIOISIS from the pdbx_enumeration_list for pdbx_database_related.db_name
  + Add 'DECTRIS PILATUS4' detectors to _diffrn_detector.type
  + Extend _pdbx_audit_support.funding_organization enumeration
;
  
5.391  2023-12-03  
;
Changes (ep):
  + Extend _pdbx_audit_support.funding_organization enumeration
  + Add ARTINA to pdbx_nmr_software.name enumeration
  + Add "DECTRIS ELA (1k x 0.5k)" to em_image_recording.film_or_detector_model enumeration
  + Add PanthaRhei and PACEtomo to em_software.name enumeration
  + Add 'CEOS CEFID' to _em_imaging_optics.energyfilter_name enumeration
;
  
5.392  2023-01-16  
;
Changes (ep):
  + em_software.name enumeration change "PanthaRhei" to "Pantha Rhei"
  + Add "GATAN K3 BIOCONTINUUM (6k x 4k)" to _em_image_recording.film_or_detector_model
  + Add "RIGAKU HyPix-Arc 100" to _diffrn_detector.type enumeration
  + Add pdbx_item_description to _entity.details
  + Extend _pdbx_audit_support.funding_organization enumeration
  + Add IPCAS to _software.name enumeration
;
  
5.393  2024-01-22  
;
Changes (ep):
  + Add pdbx_enumeration_enumeration for pdbx_initial_refinement_model.type removing "other"
  + Add new "DECTRIS PILATUS4 (R,X,XE) CdTe" detectors to _diffrn_detector.type enumeration
  + Add "GATAN ALPINE (2.3k x 3.2k)" to _em_image_recording.film_or_detector_model
  + Extend _pdbx_audit_support.funding_organization enumeration
;
  
5.394  2024-01-29  
;
Changes (ep):
  + Add enumeration for _pdbx_database_related.db_name
  + Add "NMRtist" to pdbx_nmr_software.name enumeration
;
  
5.395  2024-02-04  
;
Changes (ep):
  + Add "int_list" data type for a comma separated list of positive integers.
    Use for pdbx_item_type for -pdbx_initial_refinement_model.entity_id_list.
    Update description for pdbx_initial_refinement_model.entity_id_list.
  + Add "STFC Large Pixel Detector" to _diffrn_detector.type enumeration.
;
  
5.396  2024-03-04  
;
Changes (ep/mgb):
  + Update ptm-extension
  + Example for _entity_poly.pdbx_seq_one_letter_code updted changing PTO -> TPO
  + Enumeration for _software.name "MAIN" has roles added.
  + Add CSearch to _software.name enumeration
  + Add ASTRA-TOOLBOX to _em_software enumeration
  + Add 4D-STEM to _em_iaging.mode enumeration
  + Add PDB-Dev to _database_2.database_id
  + Update funding enumerations
;
  
5.397  2024-03-20  
;
Changes (ep):
  + Add Robetta, PHYRE and InsightII to _pdbx_initial_refinement_model.source_name enumeration
  + Update funding enumerations
;
  
5.398  2024-04-01  
;
Changes (ep):
Changes (ep/mgb):
  + Add "DECTRIS ARINA (0.2k x 0.2k)" to _em_image_recording.film_or_detector_model
    enumeration
  + Add RAPD to _software.name enumeration
  + PTM extension add None to enumerations, and support alt ids.
  + Update funding enumerations
;
  
5.399  2024-04-15  
;
Changes (ep):
  + Extend enumeration of _pdbx_chem_comp_depositor_info.type based on use
  + Extend _diffrn_source.type enumeration with "PETRA III, DESY BEAMLINE P09 HiPhaX"
;
  
5.400  2024-04-29  
;
Changes (ep/mgb):
  + Remove biological function information from pdbx_modification_feature
  + Extend em_author_list to support Center for Structural Biology of Infectious Diseases (CSBID)
  + Change type of _pdbx_chem_comp_upload_depositor_info.upload_file_type
    to uline to reflect usage. Add JPG and PDBX to enumeration.
;
  
5.401  2024-05-20  
;
Changes (ep/mgb):
  + Remove "D-amino acid" from enumeration from pdbx_modification_feature.type,
    pdbx_chem_comp_pcm.type.
  + Removed direct linking modifications from enumeration list for _pdbx_chem_comp_pcm.category
  + Add "Modify PCM" to pdbx_chem_comp_audit.action_type enumeration.
  + Add parent/child relationships for _pdbx_nmr_spectral_peak_software.software_id
    and _pdbx_nmr_chem_shift_software.software_id to _pdbx_nmr_software.ordinal
;
  
5.402  2024-06-05  
;
Changes (ep):
  + Add "home-built" to pdbx_nmr_spectrometer.model for deposition enumeration.
  + Extend enumerations for pdbx_chem_comp_pcm and pdbx_modification_feature
;
  
5.403  2024-06-14  
;
Changes (ep):
  + Change context of em_admin to include some attributes in PDB public files
;
  
5.404  2024-08-26  
;
Changes (ep/mgb):
  + Add "BURKER D8 VENTURE" and "BRUKER IMUS DIAMOND II" to _diffrn_source.type enumeration
  + Add 'Quantifoil Active R2/1', 'Quantifoil Active R1.6/0.9', 'Quantifoil Active R1.2/0.8',
    'SPT Labtech self-wicking R1.2/0.8' to em_sample_support.grid_type enumeration
  + Add "SPT LABTECH CHAMELEON" to _em_vitrification.equipment
  + For _em_imaging.microscope_model create a pdbx_item_enumeration list removing "FEI TITAN" and "FEI TITAN KRIOS"
  + Add SDF and TIF to _pdbx_chem_comp_upload_depositor_info.upload_file_type enumeration
  + PTM extension enumeration list update
;
  
5.405  2024-09-23  
;
Changes (ep/mgb):
  + PTM extension enumeration list update
  + Update description of OBS enumeration value in _pdbx_database_status.status_code,
    _pdbx_database_status.author_release_status_code, _pdbx_database_status.status_code_sf,
    _pdbx_database_status.status_code_mr, _pdbx_database_status.status_code_cs,
    _pdbx_database_status.status_code_nmr_data, _pdbx_database_status.post_rel_status
  + Change key for _pdbx_domain_range to newly created _pdbx_domain_range.id
;
  
5.406  2024-10-22  
;
Changes (ep):
  + Add _pdbx_depui_status_flags.assembly_inferred
  + Add "Quantifoil R1/4" to _em_sample_support.grid_type enumeration
  + Add "SILICON DIOXIDE" to _em_sample_support.film_material enumeration
  + Update enumerations for _pdbx_nmr_constraint_file.constraint_type and _pdbx_nmr_constraint_file.constraint_subtype
;
  
5.407  2024-11-06  
;
Changes (ep):
  + Add enumeration for _diffrn.pdbx_serial_crystal_experiment
  + Add ssbond to enumeration for _pdbx_data_processing_status.task_name
  + Add DSA to enumeration for _pdbx_nmr_chem_shift_ref.mol_common_name
  + Add "SILICON DIOXIDE" to em_support_film.material enumeration
;
  
5.408  2024-12-16  
;
Changes (ep/mw/mgb):
  + Add "MAX IV BEAMLINE MicroMAX" to _diffrn_source.type enumeration and MicroMAX to
    _diffrn_source.pdbx_synchrotron_beamline
  + Update examples for _pdbx_chem_comp_feature
  + Add refine_ls_shell.correlation_coeff_Fo_to_Fc, _refine_ls_shell.correlation_coeff_I_to_Fcsqd_free,
    _refine_ls_shell.correlation_coeff_I_to_Fcsqd_work, _refine.correlation_coeff_I_to_Fcsqd_free,
    _refine.correlation_coeff_I_to_Fcsqd_work
  + Add "TFS TITAN THEMIS" to _em_imaging.microscope_mode enumeration
  + Extend experimental data types enumerations to _pdbx_audit_revision_history.data_content_type,
    _pdbx_audit_revision_group.data_content_type, _pdbx_audit_revision_category.data_content_type,
    _pdbx_audit_revision_details.data_content_type, _pdbx_audit_revision_item.data_content_type
  + Extend enumber of _pdbx_audit_revision_details.type to include data focused values
  + added "Methacrylation" type to enumeration list for
    _pdbx_chem_comp_pcm.type
    _pdbx_modification_feature.type
;
  
5.409  2025-01-08  
;
Changes (ep):
  + Add "FAST_DP" to _software.name enumeration
  + Change context to support EMDB for _pdbx_audit_revision_history,
    _pdbx_audit_revision_group, _pdbx_audit_revision_category,
    _pdbx_audit_revision_details, _pdbx_audit_revision_item
    categories.
;
  
5.410  2025-01-28  
;
Changes (ep):
  + Add _em_motion_correction category.
  + Add _em_imaging.objective_aperture, _em_imaging.microscope_serial_number
    and _em_imaging.microscope_version
  + Add "EMReady" and "PyTo" to em_software.name enumeration
  + Remove "NAME" from _pdbx_nmr_software.name enumeration
;
  
5.411  2025-03-04  
;
Changes (ep):
  + Extend author data type to include "Center for Structures of Membrane Proteins (CSMP)"
  + Change _pdbx_contact_author.phone to not be mandatory for depositions
  + Add _software.pdbx_reference_DOI, _em_software.reference_DOI
  + Add _refine_ls_restr.pdbx_Zscore
  + Updated examples in _database_2.database_code
  + Add gemmi to _software.name PDBx enumeration
  + Add 'M' to _em_software.name enumeration.
;
  
5.412  2025-06-01  
;
Changes (ep):
  + Add DeepEMhancer to _em_software.name enumeration
  + Add HexAuFoil to _em_sample_support.grid_type enumeration
  + Add "PSI JUNGFRAU 9M" and "PSI JUNGFRAU 10M" detectors to
    _diffrn_detector.type
  + Add "N6-benzoyllysine", "N6-isonicotinyllysine",
    and "N6-methacryllysine" to enumeration list for
    _pdbx_chem_comp_pcm.type and _pdbx_modification_feature.type
;
  
5.413  2025-08-25  
;
Changes (ep):
  + Update enumeration for _chem_comp.pdbx_comp_type
  + Add 'Modify metal description' to _pdbx_chem_comp_audit.action_type
    eumeration
  + Add "EMS Formvar Carbon" to _em_sample_support.grid_type
  + Add Velox, EPU-D, CrystFEL, TOMOMAN to _em_software.name enumeration
  + Add Laueprocess to _software.name enumeration
;
  
5.414  2025-09-02  
;
Changes (ep):
  + Add MX3 and "BL09U MX-ES" to _diffrn_source.pdbx_synchrotron_beamline
    enumeration
  + Add "AUSTRALIAN SYNCHROTRON BEAMLINE MX3" and
    "NanoTerasu BEAMLINE BL09U MX-ES" to
    _diffrn_source.type enumeration
  + Add NanoTerasu to _diffrn_source.pdbx_synchrotron_site
;
  
5.415  2025-11-04  
;
Changes (ep):
  + Update metallo chemical component extension v0.12
  + Add MemBrain, AreTomo, DataSMART, CryoSMART to _em_software.name enumeration
  + Add "TFS FALCON C (2k x 2k) to _em_image_recording.film_or_detector_model
  + Add 'DECTRIS PILATUS 1M' detector to _diffrn_detector.type
  + Add ANTcryo ANTA grids to _em_sample_support.grid_type
  + Add SHUIUMU TOTEM microscopes to _em_imgaing.microscope_model enumeration
  + Add AutoPD to _software.name enumeration
  + Add _pdbx_related_exp_data_set.db_source
;
  
5.416  2025-11-26  
;
Changes (ep):
  + Correct SHUIUMU TOTEM microscope names in _em_imgaing.microscope_model enumeration
  + Correct symmetry_operation regular expression to include lower case z
  + Update metallo chemical component extension to v0.13
  + Adjust advisory limits for _reflns_shell.pdbx_Rrim_I_all
;
  
5.417  2025-12-15  
;
Changes (ep):
  + Add new DECTRIS detectors to _diffrn_detector.type enumeraton"
  + Add ModelAngelo to _em_software.name enumeration
  + Add "ALBA BEAMLINE XAIRA" to _diffrn_source.type enumeration
;
  
5.418  2026-01-10  
;
Changes (ep):
  + Remove upper limit for reflns.pdbx_Rrim_I_all
  + Remove pdbx_item_type from _pdbx_database_related.db_id as item_type already includes.
  + Add GisSPA to _em_software.name enumeration
  + Include MicroED extension
;
  
5.419  2026-01-10  
;
Changes (ep):
  + MicroED extension added to dictionary
  + Extend enumeration for _em_sample_support.grid_type to include
    "Quantifoil R1/1", "Quantifoil R1/2", "Quantifoil R3/5", "Quantifoil R1.2/20"
  + Add SmartScope to _em_software.name enumeration
  + For deposition, add a pdbx_wavelength_list data type
;
  
5.420  2026-03-25  
;
Changes (ep/CV-GPhL):
  + Change datatype nanometer(s) to nanometre(s) to be consistent throughout
  + _diffrn_source.type add "HEPS BEAMLINE ID02U1A",
    _diffrn_source.pdbx_synchrotron_site add "HEPS",
    _diffrn_source.pdbx_synchrotron_beamlin add "ID02U1A"
  + Extend enumeration of pdbx_related_exp_data_set.db_source
  + Add "raw EM image data" to _pdbx_related_exp_data_set.data_set_type and remove EMPIAR
;
  
5.421  2026-04-06  
;
Changes (ep):
  + Extend description of _pdbx_struct_assembly_prop
  + Add "metal coordination" to enumeration for _pdbx_data_processing_status.task_name
;
  
5.422  2026-04-27  
;
Changes (ep/CV-GPhL):
  + Add electron diffraction software to _software.name (2DX, IPLT).  Change EPU to EPU-D.
  + Add ELECTRON MICROSCOPE names to _diffrn_source.type
  + Add "ELECTRON DETECTOR" to _diffrn_detector.detctor enumeration
  + Add electron detectors to _diffrn_detector.type and update types.
;
  
#
loop_
_sub_category.id
_sub_category.description
cartesian_coordinate       
;              The collection of x, y, and z components of a position specified
               with reference to a Cartesian (orthogonal angstrom) coordinate
               system.
;
  
cartesian_coordinate_esd   
;              The collection of estimated standard deviations of the x, y, and
               z components of a position specified with reference to a
               Cartesian (orthogonal angstrom) coordinate system.
;
  
fractional_coordinate      
;              The collection of x, y, and z components of a position specified
               with reference to unit cell directions.
;
  
fractional_coordinate_esd  
;              The collection of estimated standard deviations of the x, y, and
               z components of a position specified with reference to unit cell
               directions.
;
  
matrix                     "              The collection of elements of a matrix."  
miller_index               
;              The collection of h, k, and l components of the Miller index of
               a reflection.
;
  
cell_length                "              The collection of a, b, and c axis lengths of a unit cell."  
cell_length_esd            
;              The collection of estimated standard deviations of the a, b, and
               c axis lengths of a unit cell.
;
  
cell_angle                 "              The collection of alpha, beta, and gamma angles of a unit cell."  
cell_angle_esd             
;              The collection of estimated standard deviations of the alpha,
               beta, and gamma angles of a unit cell.
;
  
mm_atom_site_auth_label    
;              The collection of asym id, atom id, comp id and seq id
               components of an author's alternative specification for
               a macromolecular atom site.
;
  
mm_atom_site_label         
;              The collection of alt id, asym id, atom id, comp id and seq id
               components of the label for a macromolecular atom site.
;
  
vector                     "              The collection of elements of a vector."  
unit_vector                "              The collection of elements of a vector whose norm equals 1."  
eigendecomposition         
;              The collection of items making up the Eigendecomposition of a
               matrix. For an n x n matrix, instances of this subcategory will
               consist of n Eigenvectors of dimension n, and n Eigenvalues.
;
  
#
loop_
_category_group_list.id
_category_group_list.parent_id
_category_group_list.description
inclusive_group               .                "              The parent category group containing all of the data categories in the macromolecular dictionary."  
atom_group                    inclusive_group  "              Categories that describe the properties of atoms."  
array_data_group              inclusive_group  "             Categories that describe array data."  
axis_group                    inclusive_group  "             Categories that describe axes."  
audit_group                   inclusive_group  
;              Categories that describe dictionary maintenance and
               identification.
;
  
cell_group                    inclusive_group  "              Categories that describe the unit cell."  
chemical_group                inclusive_group  "              Categories that describe chemical features derived from the experimental coordinate data."  
chem_comp_group               inclusive_group  "              Categories that define the chemical structure and nomenclature of the momoners and ligands in the experiment."  
chem_comp_dictionary_group    inclusive_group  
;              Categories defining chemical structure and nomenclature of the momoners and ligands used in
               the Chemical Component Dictionary.
;
  
chem_comp_model_group         inclusive_group  "              Categories defining structural models for chemical components defined in the Chemical Component Dictionary."  
bird_dictionary_group         inclusive_group  
;              Categories defining chemical structure and nomenclature of the small polymer molecules used in
               the Biologically Interesting Molecule Reference Dictionary (BIRD).
;
  
bird_family_dictionary_group  inclusive_group  "              Categories defining families of related molecules used in the Biologically Interesting Molecule Reference Dictionary (BIRD)."  
chem_link_group               inclusive_group  
;              Categories that describe links between components of
               chemical structure.
;
  
citation_group                inclusive_group  "              Categories that provide bibliographic references."  
computing_group               inclusive_group  "              Categories that describe the computational details of the experiment."  
compliance_group              inclusive_group  
;              Categories that are included in this dictionary specifically to
               comply with previous dictionaries.
;
  
database_group                inclusive_group  
;              Categories that hold references to entries in databases that
               contain related information.
;
  
diffrn_group                  inclusive_group  "              Categories that describe details of the diffraction experiment."  
em_group                      inclusive_group  "              Categories that describe 3-dimensional electron microscopy."  
em_legacy_group               inclusive_group  "              Categories that describe 3-dimensional electron microscopy (legacy)."  
emdb_admin_group              inclusive_group  "              Administrative Categories for Electron Microscopy Data Bank."  
emdb_extension_group          inclusive_group  "              Categories that describe 3-dimensional electron microscopy (EMDB extension)."  
entity_group                  inclusive_group  "              Categories that describe the unique chemical and molecular entities."  
entry_group                   inclusive_group  "              Categories that pertain to the entire data block."  
exptl_group                   inclusive_group  "              Categories that hold details of the experimental conditions."  
geom_group                    inclusive_group  "              Categories that hold details of molecular and crystal geometry."  
iucr_group                    inclusive_group  
;              Categories that are used for manuscript submission and
               internal processing by the staff of the International Union of
               Crystallography.
;
  
nmr_group                     inclusive_group  "              Categories that describe Nuclear Magnetic Spectroscopy experiments."  
pdb_group                     inclusive_group  
;              Categories that pertain to the file-format or data-processing
               codes used by the Protein Data Bank.
;
  
phasing_group                 inclusive_group  "              Categories that describe phasing."  
refine_group                  inclusive_group  "              Categories that describe refinement."  
refln_group                   inclusive_group  "              Categories that describe the details of reflection measurements."  
struct_group                  inclusive_group  "              Categories that contain details about the experimental structure."  
symmetry_group                inclusive_group  "              Categories that describe symmetry information."  
pdbx_group                    inclusive_group  "             Categories which have been added to support the data archiving and exchange for the Protein Data Bank."  
pdbx_erf_group                inclusive_group  
;             Categories which are used by RCSB PDB to store derived
              and computed data.
;
  
ccp4_group                    inclusive_group  "             Categories from the CCP4 harvest dictionary."  
ndb_group                     inclusive_group  "             Categories which are used by the Nucleic Acid Database."  
rcsb_group                    inclusive_group  "             Categories which are used internally by the RCSB PDB."  
protein_production_group      inclusive_group  "             Categories which describe the details of protein production."  
solution_scattering_group     inclusive_group  "             Categories which describe the details of solution scattering experiments."  
validate_group                inclusive_group  
;              Categories that describe geometric properties
               of residues that deviate from expected standards
               by 6 * the expected RMSD
;
  
view_group                    inclusive_group  "             Categories which are used to storing view transformations."  
em_specimen                   inclusive_group  "              Categories that describe electron microscopy specimens."  
em_sample                     inclusive_group  "              Categories that describe electron microscopy samples."  
em_crystallography            inclusive_group  "              Categories that describe electron crystallography."  
em_fitting                    inclusive_group  "              Categories that describe electron microscopy fitting."  
em_tomography                 inclusive_group  "              Categories that describe electron tomography."  
em_imaging                    inclusive_group  "              Categories that describe electron microscopy imaging."  
em_reconstruction             inclusive_group  "              Categories that describe electron microscopy reconstruction."  
em_symmetry_group             inclusive_group  "              Categories that describe electron microscopy symmetry."  
em_experiment                 inclusive_group  "              Categories that describe electron microscopy experimental details."  
em_symmetry                   inclusive_group  "              Categories that describe electron microscopy symmetry details."  
emd_group                     inclusive_group  "              Categories describing electron microscopy that are used by the wwPDB deposition and annotation system."  
chem_comp_model_group         inclusive_group  "              Categories describing experimental and computational models for individual chemical components."  
dcc_group                     inclusive_group  "              Categories output by the crystallographic data utility application DCC."  
xfel_group                    inclusive_group  "              Categories that describe X-ray Free Electron Laser (XFEL) data collection and experimental details."  
diffrn_data_set_group         inclusive_group  "              Categories extending the description of measured diffraction data."  
branch_group                  inclusive_group  "              Categories that describe branched chain carbohydrates."  
reference_sequence_group      inclusive_group  "              Categories that describe SIFTS mapping of sequence data."  
#
loop_
_item_type_list.code
_item_type_list.primitive_code
_item_type_list.construct
_item_type_list.detail
code                      char   
;[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "              code item types/single words ..."  
ucode                     uchar  
;[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "              code item types/single words  (case insensitive) ..."  
line                      char   
;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "              char item types / multi-word items ..."  
uline                     uchar  
;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "              char item types / multi-word items (case insensitive)..."  
text                      char   
;[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "              text item types / multi-line text ..."  
int                       numb   "[+-]?[0-9]+"  
;              int item types are the subset of numbers that are the negative
               or positive integers.
;
  
float                     numb   -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?  
;              float item types are the subset of numbers that are the floating
               numbers.
;
  
name                      uchar  "_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+"  "              name item types take the form..."  
idname                    uchar  "[_A-Za-z0-9]+"  "              idname item types take the form..."  
any                       char   .*  "              A catch all for items that may take any form..."  
yyyy-mm-dd                char   "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]"  
;
               Standard format for CIF dates.
;
  
yyyy-mm-dd:hh:mm-flex     char   "[0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])?"  
;
               Flexible date-time format.
;
  
uchar3                    uchar  "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?"  
;
               data item for 3 character codes
;
  
uchar5                    uchar  "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]?"  
;
               data item for 5 character codes
;
  
uchar1                    uchar  "[+]?[A-Za-z0-9]"  
;
               data item for 1 character codes
;
  
symop                     char   ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?  
;              symop item types take the form n_klm, where n refers to the
               symmetry operation that is applied to the coordinates in the
               ATOM_SITE category identified by _atom_site_label.  It must
               match a number given in _symmetry_equiv_pos_site_id.

               k, l, and m refer to the translations that are subsequently
               applied to the symmetry transformed coordinates to generate
               the atom used.  These translations (x,y,z) are related to
               (k,l,m) by
                     k = 5 + x
                     l = 5 + y
                     m = 5 + z
               By adding 5 to the translations, the use of negative numbers
               is avoided.
;
  
atcode                    char   
;[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "              Character data type for atom names  ..."  
yyyy-mm-dd:hh:mm          char   "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?"  
;
               Standard format for CIF dates with optional time stamp.
;
  
fax                       uchar  
;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "              code item types/single words  (case insensitive) ..."  
phone                     uchar  
;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "              code item types/single words  (case insensitive) ..."  
email                     uchar  
;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "              code item types/single words  (case insensitive) ..."  
int-range                 numb   "[+-]?[0-9]+-[+-]?[0-9]+"  
;              range of integer item types are the subset of numbers that are the negative
               or positive integers.
;
  
float-range               numb   -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)?  
;              int item types are the subset of numbers that are the floating
               numbers.
;
  
code30                    char   .?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?  "A string value, not allowed to exceed 30 characters."  
binary                    char   
;\n--CIF-BINARY-FORMAT-SECTION--\n\
[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\
\n--CIF-BINARY-FORMAT-SECTION----
;
  
;              binary items are presented as MIME-like ascii-encoded
               sections in an imgCIF.  In a CBF, raw octet streams
               are used to convey the same information.
;
  
operation_expression      char   
;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "              sequence of parenthetical integer ranges and character codes"  
ec-type                   char   "([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-)))(([ ]*,[ ]*)([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-))))*"  
;
               Approximate format of Enzyme Commission EC number. 1.2.3.4 with
               optional parts.
;
  
seq-one-letter-code       char   (([\nUGPAVLIMCFYWHKRQNEDSTX]+)?|(\([0-9A-Z][0-9A-Z]?[0-9A-Z]?\))?)+  "  One letter code sequence supporting parenthetical modified residues with 3-letter codes"  
ucode-alphanum-csv        uchar  "[A-Za-z0-9]+(,[A-Za-z0-9]+)?"  "              comma separated alpha numeric codes (single words)  (case insensitive) ..."  
point_symmetry            char   "[CD][1-9]|[CD][1-9][0-9]*|T|O|I"  "              Encodes point symmetry as Cn, Dn, T, O, or I  (case sensitive), where n is a positive integer."  
asym_id                   char   "[A-Za-z0-9]+"  "              A single chain or asym ids."  
id_list                   char   "[A-Za-z0-9]+(,[A-Za-z0-9]+)*"  "              A list of comma separated chain or asym ids."  
id_list_spc               char   "[ \t]*[A-Za-z0-9]+([ \t]*,[ \t]*[A-Za-z0-9]+)*[ \t]*"  "              A list of comma separated chain or asym ids with optional spaces."  
3x4_matrices              char   "(((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){3})*((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){2}((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n?([\t ]*\n)*))[ \t]*"  
;              A set of 3x4 matrices separated by spaces and newlines on each line.
               Final newline optional. Optional spaces at start of lines. Blank lines accepted.
;
  
3x4_matrix                char   "((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){2}((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n?([\t ]*\n)*))[ \t]*"  
;              A 3x4 matrix separated by spaces and newlines on each line.
               Final newline optional. Optional spaces at start of lines. Blank lines accepted.
;
  
pdbx_related_db_id        char   
;[][_.:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "              code item types/single words without semi-colon or comma ..."  
pdbx_PDB_obsoleted_db_id  char   "[0-9][0-9a-zA-Z]{3}( [0-9][0-9a-zA-Z]{3})*"  "              List of PDB ids for obsoletion - space separated"  
positive_int              numb   "[1-9][0-9]*"  "Positive integers (1,2,3,..)"  
emd_id                    char   EMD-[0-9]{4,}  "EMDB code"  
pdb_id                    char   ([1-9][A-Z0-9]{3}|PDB_[A-Z0-9]{8})  "PDB code (upper cases)"  
pdb_id_u                  uchar  ([1-9][A-Za-z0-9]{3}|[Pp][Dd][Bb]_[A-Za-z0-9]{8})  "PDB code (case insensitive)"  
point_group               char   (C[1-9][0-9]*|D[2-9]|D[1-9][0-9]+|O|T|I)  "Point group symmetry in Schoenflies notation"  
point_group_helical       char   "[CD][1-9][0-9]*"  "Point group symmetry for helices in Schoenflies notation"  
boolean                   char   YES|NO  "Boolean type"  
author                    char   "(([A-Za-z0-9_]+(( |-|'|\. )[A-Za-z0-9_]+)*( Jr.| III)?, [A-Za-z0-9_]\.(-?[A-Za-z0-9_]+\.)*)|(Seattle Structural Genomics Center for Infectious Disease.*)|(Structural Genomics Consortium.*)|(QCRG Structural Biology Consortium.*)|(Center for Structural Genomics of Infectious Diseases.*)|(Center for Structural Biology of Infectious Diseases.*)|(Center for Structures of Membrane Proteins.*))"  "Author name in PDB format: Taylor, C.A."  
orcid_id                  char   "[0-9]{4}-[0-9]{4}-[0-9]{4}-([0-9]{3}X|[0-9]{4})"  "ORCID pattern - dddd-dddd-dddd-dddd|dddX"  
symmetry_operation        char   "[-+0-9XxYyZz/ ]+,[-+0-9XxYyZz/ ]+,[-+0-9XxYyZz/ ]+"  "Allowed characters for use in symmetry operation such as 1/2-x,y,1/2-z"  
sequence_dep              char   "[a-zA-Z0-9\t \r\n\v\f\(\)]+$"  "Deposition specific one letter code"  
date_dep                  char   ([1-9][0-9](([02468][048])|([13579][26]))-02-29)|[1-9][0-9][0-9][0-9]-((((0[1-9])|(1[0-2]))-((0[1-9])|(1[0-9])|(2[0-8])))|((((0[13578])|(1[02]))-31)|(((0[1,3-9])|(1[0-2]))-(29|30))))  "Deposition specific date with better checking"  
citation_doi              char   10\..*  "Citation DOI specification."  
exp_data_doi              char   10\.[0-9]{4,9}/[-._;()/:A-Za-z0-9]+  "Experimental dataset DOI"  
deposition_email          uchar  "[a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\.[a-zA-Z0-9.-]+"  "code item types/single words  (case insensitive) ..."  
pdbx_wavelength_list      char   "((([0-9]+(\.[0-9]*)?)|(\.[0-9]+))|(([0-9]+(\.[0-9]*)?)|(\.[0-9]+)) *- *(([0-9]+(\.[0-9]*)?)|(\.[0-9]+)) *) *(, *((([0-9]+(\.[0-9]*)?)|(\.[0-9]+))|(([0-9]+(\.[0-9]*)?)|(\.[0-9]+)) *- *(([0-9]+(\.[0-9]*)?)|(\.[0-9]+)) *) *)*"  "Comma separated list of wavelengths and ranges"  
entity_id_list            uchar  "[0-9A-Za-z]+(,[0-9A-Za-z]+)*"  "comma separated alphanumeric codes (no spaces)  ..."  
int_list                  uchar  "[1-9][0-9]*(,[1-9][0-9]*)*"  "comma separated list of positive integers (no spaces)  ..."  
uniprot_ptm_id            char   PTM-[0-9]{4}  "UniProt PTM List Accession ID Pattern - PTM-XXXX"  
#
loop_
_item_units_list.code
_item_units_list.detail
metres                                      "metres (metres)"  
centimetres                                 "centimetres (metres * 10^( -2)^)"  
millimetres                                 "millimetres (metres * 10^( -3)^)"  
micrometres                                 "micrometres (metres * 10^( -6)^)"  
nanometres                                  "nanometres  (metres * 10^( -9)^)"  
angstroms                                   "angstroms   (metres * 10^(-10)^)"  
picometres                                  "picometres  (metres * 10^(-12)^)"  
femtometres                                 "femtometres (metres * 10^(-15)^)"  
reciprocal_metres                           "reciprocal metres (metres^(-1)^)"  
reciprocal_centimetres                      "reciprocal centimetres ((metres * 10^( -2))^(-1))"  
reciprocal_millimetres                      "reciprocal millimetres ((metres * 10^( -3)^)^(-1)^)"  
reciprocal_nanometres                       "reciprocal nanometres  ((metres * 10^( -9)^)^(-1)^)"  
reciprocal_angstroms                        "reciprocal angstroms   ((metres * 10^(-10)^)^(-1)^)"  
reciprocal_picometres                       "reciprocal picometres  ((metres * 10^(-12)^)^(-1)^)"  
micrometres_squared                         "micrometres squared (metres * 10^( -6)^)^2^"  
nanometres_squared                          "nanometres squared (metres * 10^( -9)^)^2^"  
angstroms_squared                           "angstroms squared  (metres * 10^(-10)^)^2^"  
8pi2_angstroms_squared                      "8pi^2^ * angstroms squared (metres * 10^(-10)^)^2^"  
picometres_squared                          "picometres squared (metres * 10^(-12)^)^2^"  
nanometres_cubed                            "nanometres cubed (metres * 10^( -9)^)^3^"  
angstroms_cubed                             "angstroms cubed  (metres * 10^(-10)^)^3^"  
picometres_cubed                            "picometres cubed (metres * 10^(-12)^)^3^"  
kilopascals                                 kilopascals  
gigapascals                                 gigapascals  
hours                                       hours  
minutes                                     minutes  
seconds                                     seconds  
microseconds                                "microseconds (seconds * 10^( -6)^)"  
femtoseconds                                "femtoseconds (seconds * 10^( -15)^)"  
degrees                                     "degrees (of arc)"  
milliradians                                "milliradians (of arc)"  
degrees_per_minute                          "degrees (of arc) per minute"  
celsius                                     "degrees (of temperature) Celsius"  
kelvins                                     "temperature in Kelvin"  
electrons                                   electrons  
electrons_squared                           "electrons squared"  
electrons_per_nanometres_cubed              " electrons per nanometres cubed (electrons/(metres * 10^( -9)^)^(-3)^)"  
electrons_per_angstroms_cubed               " electrons per angstroms cubed (electrons/(metres * 10^(-10)^)^(-3)^)"  
electrons_per_picometres_cubed              " electrons per picometres cubed (electrons/(metres * 10^(-12)^)^(-3)^)"  
ions_per_cm_squared_per_sec                 " ions per centimetre squared per second (ions/(meters * 10^(-2)^)^(-2)/second^)"  
kilowatts                                   kilowatts  
milliamperes                                milliamperes  
kilovolts                                   kilovolts  
volts                                       volts  
arbitrary                                   " arbitrary system of units."  
angstroms_degrees                           "angstroms * degrees"  
degrees_squared                             "degrees squared"  
mg_per_ml                                   "milliliter per milligram"  
ml_per_min                                  "milliliters per minute"  
microliters_per_min                         "microliters per minute"  
milliliters                                 "liter / 1000"  
milligrams                                  "grams / 1000"  
megadaltons                                 megadaltons  
kilodaltons                                 kilodaltons  
kilodaltons/nanometre                       kilodaltons/nanometre  
microns_squared                             "micrometres squared (metres * 10^( -6)^)^2^"  
microns                                     "micrometres  (metres * 10^( -6)^)"  
electrons_angstrom_squared                  "electrons square angstrom"  
electron_volts                              "electron volts"  
kiloelectron_volts                          "KeV (electron volts * 10^( 3)^)"  
millimolar                                  millimolar  
megagrams_per_cubic_metre                   "megagrams per cubic metre"  
pixels_per_millimetre                       "pixels per millimetre"  
counts                                      counts  
counts_per_photon                           "counts per photon"  
pascals                                     pascals  
teraphotons_per_pulse                       "(photons * 10^( 12)^) per pulse"  
joules                                      Joules  
microjoules                                 "joules * 10^( -6)^"  
hertz                                       "reciprocal seconds"  
pixels_per_element                          "(image) pixels per (array) element"  
degrees_per_second                          "degrees (of arc) per second"  
electrons_per_angstroms_squared             "electrons per angstroms squared (electrons/(metres * 10^(-10)^)^(-2)^)"  
electrons_per_angstroms_squared_per_second  "electrons per angstroms squared (electrons/(metres * 10^(-10)^)^(-2)/second^)"  
#
loop_
_item_units_conversion.from_code
_item_units_conversion.to_code
_item_units_conversion.operator
_item_units_conversion.factor
metres                          centimetres                     *  1.0E+02  
metres                          millimetres                     *  1.0E+03  
metres                          nanometres                      *  1.0E+09  
metres                          angstroms                       *  1.0E+10  
metres                          picometres                      *  1.0E+12  
metres                          femtometres                     *  1.0E+15  
centimetres                     millimetres                     *  1.0E+01  
centimetres                     nanometres                      *  1.0E+07  
centimetres                     angstroms                       *  1.0E+08  
centimetres                     picometres                      *  1.0E+10  
centimetres                     femtometres                     *  1.0E+13  
millimetres                     centimetres                     *  1.0E-01  
millimetres                     nanometres                      *  1.0E+06  
millimetres                     angstroms                       *  1.0E+07  
millimetres                     picometres                      *  1.0E+09  
millimetres                     femtometres                     *  1.0E+12  
nanometres                      centimetres                     *  1.0E-07  
nanometres                      millimetres                     *  1.0E-06  
nanometres                      angstroms                       *  1.0E+01  
nanometres                      picometres                      *  1.0E+03  
nanometres                      femtometres                     *  1.0E+06  
angstroms                       centimetres                     *  1.0E-08  
angstroms                       millimetres                     *  1.0E-07  
angstroms                       nanometres                      *  1.0E-01  
angstroms                       picometres                      *  1.0E+02  
angstroms                       femtometres                     *  1.0E+05  
picometres                      centimetres                     *  1.0E-10  
picometres                      millimetres                     *  1.0E-09  
picometres                      nanometres                      *  1.0E-03  
picometres                      angstroms                       *  1.0E-02  
picometres                      femtometres                     *  1.0E+03  
femtometres                     centimetres                     *  1.0E-13  
femtometres                     millimetres                     *  1.0E-12  
femtometres                     nanometres                      *  1.0E-06  
femtometres                     angstroms                       *  1.0E-05  
femtometres                     picometres                      *  1.0E-03  
reciprocal_centimetres          reciprocal_millimetres          *  1.0E-01  
reciprocal_centimetres          reciprocal_nanometres           *  1.0E-07  
reciprocal_centimetres          reciprocal_angstroms            *  1.0E-08  
reciprocal_centimetres          reciprocal_picometres           *  1.0E-10  
reciprocal_millimetres          reciprocal_centimetres          *  1.0E+01  
reciprocal_millimetres          reciprocal_nanometres           *  1.0E-06  
reciprocal_millimetres          reciprocal_angstroms            *  1.0E-07  
reciprocal_millimetres          reciprocal_picometres           *  1.0E-09  
reciprocal_nanometres           reciprocal_centimetres          *  1.0E+07  
reciprocal_nanometres           reciprocal_millimetres          *  1.0E+06  
reciprocal_nanometres           reciprocal_angstroms            *  1.0E-01  
reciprocal_nanometres           reciprocal_picometres           *  1.0E-03  
reciprocal_angstroms            reciprocal_centimetres          *  1.0E+08  
reciprocal_angstroms            reciprocal_millimetres          *  1.0E+07  
reciprocal_angstroms            reciprocal_nanometres           *  1.0E+01  
reciprocal_angstroms            reciprocal_picometres           *  1.0E-02  
reciprocal_picometres           reciprocal_centimetres          *  1.0E+10  
reciprocal_picometres           reciprocal_millimetres          *  1.0E+09  
reciprocal_picometres           reciprocal_nanometres           *  1.0E+03  
reciprocal_picometres           reciprocal_angstroms            *  1.0E+01  
nanometres_squared              angstroms_squared               *  1.0E+02  
nanometres_squared              picometres_squared              *  1.0E+06  
angstroms_squared               nanometres_squared              *  1.0E-02  
angstroms_squared               picometres_squared              *  1.0E+04  
angstroms_squared               8pi2_angstroms_squared          *  78.9568  
picometres_squared              nanometres_squared              *  1.0E-06  
picometres_squared              angstroms_squared               *  1.0E-04  
nanometres_cubed                angstroms_cubed                 *  1.0E+03  
nanometres_cubed                picometres_cubed                *  1.0E+09  
angstroms_cubed                 nanometres_cubed                *  1.0E-03  
angstroms_cubed                 picometres_cubed                *  1.0E+06  
picometres_cubed                nanometres_cubed                *  1.0E-09  
picometres_cubed                angstroms_cubed                 *  1.0E-06  
kilopascals                     gigapascals                     *  1.0E-06  
gigapascals                     kilopascals                     *  1.0E+06  
hours                           minutes                         *  6.0E+01  
hours                           seconds                         *  3.6E+03  
hours                           microseconds                    *  3.6E+09  
minutes                         hours                           /  6.0E+01  
minutes                         seconds                         *  6.0E+01  
minutes                         microseconds                    *  6.0E+07  
seconds                         hours                           /  3.6E+03  
seconds                         minutes                         /  6.0E+01  
seconds                         microseconds                    *  1.0E+06  
microseconds                    hours                           /  3.6E+09  
microseconds                    minutes                         /  6.0E+07  
microseconds                    seconds                         /  1.0E+06  
celsius                         kelvins                         -    273.0  
kelvins                         celsius                         +    273.0  
electrons_per_nanometres_cubed  electrons_per_angstroms_cubed   *  1.0E+03  
electrons_per_nanometres_cubed  electrons_per_picometres_cubed  *  1.0E+09  
electrons_per_angstroms_cubed   electrons_per_nanometres_cubed  *  1.0E-03  
electrons_per_angstroms_cubed   electrons_per_picometres_cubed  *  1.0E+06  
electrons_per_picometres_cubed  electrons_per_nanometres_cubed  *  1.0E-09  
electrons_per_picometres_cubed  electrons_per_angstroms_cubed   *  1.0E-06  
#
loop_
_pdbx_comparison_operator_list.code
_pdbx_comparison_operator_list.description
=        Equal  
>=       "greater or equal"  
!=       "Not equal"  
<        "Less than"  
not_set  "If not set"  
true     "Always true"  
#
loop_
_pdbx_conditional_context_list.ordinal_id
_pdbx_conditional_context_list.context_id
_pdbx_conditional_context_list.target_item_name
_pdbx_conditional_context_list.target_item_value
_pdbx_conditional_context_list.cmp_op
_pdbx_conditional_context_list.log_op
1  WWPDB_NOT_ACCEPT_GDPR_20210924  "_pdbx_database_status.date_accepted_terms_and_conditions"  ?                                      not_set  ?   
2  WWPDB_NOT_ACCEPT_GDPR_20210924  "_pdbx_database_status.date_accepted_terms_and_conditions"  2021-09-24                             <        or  
3  WWPDB_NOT_PI                    "_pdbx_contact_author.role"                                 ?                                      not_set  ?   
4  WWPDB_NOT_PI                    "_pdbx_contact_author.role"                                 "principal investigator/group leader"  !=       or  
5  WWPDB_ALWAYS_SUPPRESS           "_pdbx_contact_author.role"                                 ?                                      true     ?   
#
loop_
_pdbx_dictionary_component.datablock_id
_pdbx_dictionary_component.dictionary_component_id
_pdbx_dictionary_component.title
_pdbx_dictionary_component.version
mmcif_pdbx-base.dic                     mmcif_pdbx-base.dic                     "mmCIF/PDBx base dictionary"                                 0.50   
mmcif_xfel_extensions-v3.dic            mmcif_xfel_extensions-v3.dic            "PDBx/mmCIF XFELDictionary License Extension"                0.0.2  
mmcif_pdbx_audit_support-extension.dic  mmcif_pdbx_audit_support-extension.dic  "mmCIF/PDBx Audit support extension"                         0.24   
mmcif_pdbx_sifts.dic                    mmcif_pdbx_sifts.dic                    "PDBx/mmCIF Dictionary Sifts Extension"                      0.0.2  
mmcif_pdbx_license.dic                  mmcif_pdbx_license.dic                  "PDBx/mmCIF Dictionary License Extension"                    0.0.1  
initial-model-extension.dic             initial-model-extension.dic             "PDBx/mmCIF Initial model extension"                         0.10   
ptm-extension.dic                       ptm-extension.dic                       "PDBx/mmCIF PTM extension"                                   0.13   
chem_comp-metallo-extension.dic         chem_comp-metallo-extension.dic         "PDBx/mmCIF extension to support metalloprotein annotation"  0.13   
electron_diffrn-extension.dic           electron_diffrn-extension.dic           "PDBx/mmCIF Electron Diffraction Extension"                  0.6    
#
loop_
_pdbx_dictionary_component_history.dictionary_component_id
_pdbx_dictionary_component_history.version
_pdbx_dictionary_component_history.update
_pdbx_dictionary_component_history.revision
mmcif_pdbx-base.dic                     0.1    2022-10-12  
;
Changes (ep):
+ Initial version splitting out extensions
;
  
mmcif_pdbx-base.dic                     0.2    2022-10-25  
;
Changes (ep):
  + Extend em_software.name list to include CryoDRGN and CryoDRGN2
  + Add "DECTRIS EIGER2 X CdTe 9M" and "DECTRIS EIGER2 XE CdTe 9M" to _diffrn_detector.type
  + Add "NSRRC TPS 07A" to _diffrn_source.type
  + Mark _pdbx_nmr_chem_shift_ref.atom_group and _pdbx_nmr_constraint_file.constraint_type as closed enumeration
;
  
mmcif_pdbx-base.dic                     0.3    2022-12-01  
;
Changes (ep):
  + Change type of _chem_comp.three_letter_code to uchar5
;
  
mmcif_pdbx-base.dic                     0.4    2022-12-13  
;
Changes (ep):
  + Attributes for _struct_ncs_oper changed to mandatory
  + Deposition type for _em_imaging.nominal_defocus_max and
    _em_imaging.nominal_defocus_min to int
  + Add "RIGAKU PhotonJet-S" and "BRUKER IMUS DIAMOND MICROFOCUS"
    to _diffrn_source.type
  + Add EMIRA to _em_software.name enumeration
  + Add CSBID to _pdbx_SG_project.full_name_of_center, _pdbx_SG_project.initial_of_center
    enumerations
;
  
mmcif_pdbx-base.dic                     0.5    2023-01-09  
;
Changes (ep):
  + Add 'PDB-Dev' to _pdbx_database_related.db_name enumeration
;
  
mmcif_pdbx-base.dic                     0.6    2023-03-07  
;
Changes (ep):
  + Add 'Ewald Sphere Correction' to _em_software.name enumeration
;
  
mmcif_pdbx-base.dic                     0.7    2023-03-14  
;
Changes (ep):
  + Move 'EWALD SPHERE CORRECTION' to _em_software.category enumeration
  + Add _pdbx_depui_entry_details.validated_identifier_ORCID
  + Add "Malvern Panalytical PIXcel 1D" to _diffrn_detector.type enumeration
  + Add "TFS FALCON 4i (4k x 4x)" to _em_image_recording.film_or_detector_model
;
  
mmcif_pdbx-base.dic                     0.8    2023-04-12  
;
Changes (ep):
  + Add 'HOLD FOR 6 WEEKS' to enumerations for _pdbx_database_status.dep_release_code_struct_fact
    and _pdbx_database_status.dep_release_code_nmr_constraints
  + Add _reflns.pdbx_redundancy lower limit of 0.
  + Add 'Histidine' to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
  + Update pdbx_nmr_software.name list
;
  
mmcif_pdbx-base.dic                     0.9    2023-04-12  
;
Changes (ep):
  + Correct "TFS FALCON 4i (4k x 4k)" to _em_image_recording.film_or_detector_model
  + Add 'Au-flat 1.2/1.3' to _em_sample_support.grid_type enumeration
  + Add IPLT to _em_software.name enumeration
;
  
mmcif_pdbx-base.dic                     0.10   2023-06-01  
;
Changes (ep/cl):
  + Add _ndb_struct_na_base_pair.hbond_type_leontis_westhof to eventually replace
    _ndb_struct_na_base_pair.hbond_type_12
  + Change "LNLS SIRUS" to "LNLS SIRIUS" in _diffrn_source.pdbx_synchrotron_site
     and _diffrn_source.type enumerations
  + Change type of _em_obsolete.id to code
;
  
mmcif_pdbx-base.dic                     0.11   2023-06-12  
;
Changes (ep):
  + Change type of _em_3d_fitting_list.pdb_entry_id to pdb_id_u
  + Add "MALVERN PANALYTICAL EMPYREAN TUBE" to _diffrn_source.type enumeration
  + Add _em_entity_assembly_naturalsource.details
  + Remove open enumeration from _pdbx_nmr_chem_shift_ref.mol_common_name
  + Make _pdbx_reference_entity_sequence.one_letter_codes non-mandatory
;
  
mmcif_pdbx-base.dic                     0.12   2023-06-18  
;
Changes (ep):
  + Add AUCO to enumeration of _pdbx_database_status.status_code_nmr_data
;
  
mmcif_pdbx-base.dic                     0.13   2023-07-15  
;
Changes (ep):
  + Add  "JEOL 1400/HR + YPS FEG" to _em_imaginh.microscope_model enumeration
  + Add "DECTRIS SINGLA (1k x 1k)" to _em_image_recording.film_or_detector_model enumeration
  + Add 'consensus EM volume' and 'focused EM volume' to pdbx_database_related.content_type
  + Add 'Modify backbone' to _pdbx_chem_comp_audit.action_type enumeration
  + Add Servalcat to _em_softare.name, and _software.name enumerations
;
  
mmcif_pdbx-base.dic                     0.14   2023-07-24  
;
Changes (ep):
  + Add "PSI JUNGFRAU 8M" to _diffrn_detector.type enumeration
  + Add autoPX to _software.name enumeration
  + Add "SSRF BEAMLINE BL03HB" and "SSRF BEAMLINE BL17UM" to
    _diffrn_source.type
;
  
mmcif_pdbx-base.dic                     0.15   2023-07-24  
;
Changes (ep):
 + Temporary removal atom_site.label_atom_id -> chem_comp_atom.atom_id parent/child relationship
;
  
mmcif_pdbx-base.dic                     0.16   2023-08-15  
;
Changes (ep):
  + Add 'CRYOSOL VITROJET' to em_vitrification.instrument enumeration
;
  
mmcif_pdbx-base.dic                     0.17   2023-08-22  
;
Changes (ep):
  + Add em_admin.process_site and em_admin.composite_map
  + For many EM categories and EMDB_PUBLIC
;
  
mmcif_pdbx-base.dic                     0.18   2023-10-02  
;
Changes (ep):
  + Add Poky to _pdbx_nmr_softare.name enumeration
;
  
mmcif_pdbx-base.dic                     0.19   2023-10-23  
;
Changes (ep):
  + Add "MAR CCD 300 mm" to _diffrn_detector.type
  + Add definitions for _pdbx_chem_comp_depositor.upload_file_name,
    _pdbx_chem_comp_depositor.upload_file_type
  + Add example for _em_start_model.emdb_id
;
  
mmcif_pdbx-base.dic                     0.20   2023-11-21  
;
Changes (ep):
  + Remove NDB, BMCD, and BIOISIS from the pdbx_enumeration_list for pdbx_database_related.db_name
  + Add 'DECTRIS PILATUS4' detectors to _diffrn_detector.type
;
  
mmcif_pdbx-base.dic                     0.21   2023-12-03  
;
Changes (ep):
  + Add ARTINA to pdbx_nmr_software.name enumeration
  + Add "DECTRIS ELA (1k x 0.5k)" to em_image_recording.film_or_detector_model enumeration
  + Add PanthaRhei and PACEtomo to em_software.name enumeration
  + Add 'CEOS CEFID' to _em_imaging_optics.energyfilter_name enumeration
;
  
mmcif_pdbx-base.dic                     0.22   2024-01-16  
;
Changes (ep):
  + em_software.name enumeration change "PanthaRhei" to "Panta Rhei"
  + Add "GATAN K3 BIOCONTINUUM (6k x 4k)" to _em_image_recording.film_or_detector_model
  + Add "RIGAKU HyPix-Arc 100" to _diffrn_detector.type enumeration
  + Add pdbx_item_description to _entity.details
  + Add IPCAS to _software.name enumeration
;
  
mmcif_pdbx-base.dic                     0.23   2024-01-22  
;
Changes (ep):
  + Add new "DECTRIS PILATUS4 (R,X,XE) CdTe" detectors to _diffrn_detector.type enumeration
  + Add "GATAN ALPINE (2.3k x 3.2k)" to _em_image_recording.film_or_detector_model
;
  
mmcif_pdbx-base.dic                     0.24   2024-01-30  
;
Changes (ep):
  + Add enumeration for _pdbx_database_related.db_name
  + Add "NMRtist" to pdbx_nmr_software.name enumeration
;
  
mmcif_pdbx-base.dic                     0.25   2024-02-04  
;
Changes (ep):
  + Add "STFC Large Pixel Detector" to _diffrn_detector.type enumeration.
;
  
mmcif_pdbx-base.dic                     0.26   2024-03-04  
;
Changes (ep):
  + Example for _entity_poly.pdbx_seq_one_letter_code updted changing PTO -> TPO
  + Enumeration for _software.name "MAIN" has roles added.
  + Add CSearch to _software.name enumeration
  + Add ASTRA-TOOLBOX to _em_software enumeration
  + Add 4D-STEM to _em_iaging.mode enumeration
  + Add PDB-Dev to _database_2.database_id
;
  
mmcif_pdbx-base.dic                     0.27   2024-04-01  
;
Changes (ep):
  + Add "DECTRIS ARINA (0.2k x 0.2k)" to _em_image_recording.film_or_detector_model
    enumeration
  + Add RAPD to _software.name enumeration
;
  
mmcif_pdbx-base.dic                     0.28   2024-04-15  
;
Changes (ep):
  + Extend enumeration of _pdbx_chem_comp_depositor_info.type based on use
  + Extend _diffrn_source.type enumeration with "PETRA III, DESY BEAMLINE P09 HiPhaX"
;
  
mmcif_pdbx-base.dic                     0.29   2024-04-29  
;
Changes (ep):
  + Change type of _pdbx_chem_comp_upload_depositor_info.upload_file_type
    to uline to reflect usage. Add JPG and PDBX to enumeration.
;
  
mmcif_pdbx-base.dic                     0.30   2024-05-20  
;
Changes (ep):
  + Add "Modify PCM" to pdbx_chem_comp_audit.action_type enumeration.
  + Add parent/child relationships for _pdbx_nmr_spectral_peak_software.software_id
    and _pdbx_nmr_chem_shift_software.software_id to _pdbx_nmr_software.ordinal
;
  
mmcif_pdbx-base.dic                     0.31   2024-06-05  
;
Changes (ep):
  + Add "home-built" to pdbx_nmr_spectrometer.model for deposition enumeration.
;
  
mmcif_pdbx-base.dic                     0.32   2024-08-26  
;
Changes (ep):
  + Add "BURKER D8 VENTURE" and "BRUKER IMUS DIAMOND II" to _diffrn_source.type enumeration
  + Add 'Quantifoil Active R2/1', 'Quantifoil Active R1.6/0.9', 'Quantifoil Active R1.2/0.8',
    'SPT Labtech self-wicking R1.2/0.8' to em_sample_support.grid_type enumeration
  + Add "SPT LABTECH CHAMELEON" to _em_vitrification.equipment
  + For _em_imaging.microscope_model create a pdbx_item_enumeration list removing "FEI TITAN" and "FEI TITAN KRIOS"
  + Add SDF and TIF to _pdbx_chem_comp_upload_depositor_info.upload_file_type enumeration
;
  
mmcif_pdbx-base.dic                     0.33   2024-09-23  
;
Changes (ep):
  + Update description of OBS enumeration value in _pdbx_database_status.status_code,
    _pdbx_database_status.author_release_status_code, _pdbx_database_status.status_code_sf,
    _pdbx_database_status.status_code_mr, _pdbx_database_status.status_code_cs,
    _pdbx_database_status.status_code_nmr_data, _pdbx_database_status.post_rel_status
  + Change key for _pdbx_domain_range to newly created _pdbx_domain_range.id
;
  
mmcif_pdbx-base.dic                     0.34   2024-10-22  
;
Changes (ep):
  + Add _pdbx_depui_status_flags.assembly_inferred
  + Add "Quantifoil R1/4" to _em_sample_support.grid_type enumeration
  + Add "SILICON DIOXIDE" to _em_sample_support.film_material enumeration
  + Update enumerations for _pdbx_nmr_constraint_file.constraint_type and _pdbx_nmr_constraint_file.constraint_subtype
;
  
mmcif_pdbx-base.dic                     0.35   2024-11-06  
;
Changes (ep):
  + Add ssbond to enumeration for _pdbx_data_processing_status.task_name
  + Add DSA to enumeration for _pdbx_nmr_chem_shift_ref.mol_common_name
  + Add "SILICON DIOXIDE" to em_support_film.material enumeration
;
  
mmcif_pdbx-base.dic                     0.36   2024-12-16  
;
Changes (ep/mw):
  + Add "MAX IV BEAMLINE MicroMAX" to _diffrn_source.type enumeration and MicroMAX to
    _diffrn_source.pdbx_synchrotron_beamline
  + Update examples for _pdbx_chem_comp_feature
  + Add refine_ls_shell.correlation_coeff_Fo_to_Fc, _refine_ls_shell.correlation_coeff_I_to_Fcsqd_free,
    _refine_ls_shell.correlation_coeff_I_to_Fcsqd_work, _refine.correlation_coeff_I_to_Fcsqd_free,
    _refine.correlation_coeff_I_to_Fcsqd_work
  + Add "TFS TITAN THEMIS" to _em_imaging.microscope_mode enumeration
  + Extend experimental data types enumerations to _pdbx_audit_revision_history.data_content_type,
    _pdbx_audit_revision_group.data_content_type, _pdbx_audit_revision_category.data_content_type,
    _pdbx_audit_revision_details.data_content_type, _pdbx_audit_revision_item.data_content_type
  + Extend enumber of _pdbx_audit_revision_details.type to include data focused values
;
  
mmcif_pdbx-base.dic                     0.37   2025-01-08  
;
Changes (ep):
  + Add "FAST_DP" to _software.name enumeration
  + Change context to support EMDB for _pdbx_audit_revision_history,
    _pdbx_audit_revision_group, _pdbx_audit_revision_category,
    _pdbx_audit_revision_details, _pdbx_audit_revision_item
    categories.
;
  
mmcif_pdbx-base.dic                     0.38   2025-01-28  
;
Changes (ep):
  + Add _em_motion_correction category.
  + Add _em_imaging.objective_aperture, _em_imaging.microscope_serial_number
    and _em_imaging.microscope_version
  + Add "EMReady" and "PyTo" to em_software.name enumeration
  + Remove "NAME" from _pdbx_nmr_software.name enumeration
;
  
mmcif_pdbx-base.dic                     0.39   2025-03-17  
;
Changes (ep):
  + Change _pdbx_contact_author.phone to not be mandatory for depositions
  + Add _software.pdbx_reference_DOI, _em_software.reference_DOI
  + Add _refine_ls_restr.pdbx_Zscore
  + Updated examples in _database_2.database_code
  + Add gemmi to _software.name PDBx enumeration
  + Add 'M' to _em_software.name enumeration.
;
  
mmcif_pdbx-base.dic                     0.40   2025-06-01  
;
Changes (ep):
  + Add DeepEMhancer to _em_software.name enumeration
  + Add HexAuFoil to _em_sample_support.grid_type enumeration
  + Add "PSI JUNGFRAU 9M" and "PSI JUNGFRAU 10M" detectors to
    _diffrn_detector.type
;
  
mmcif_pdbx-base.dic                     0.41   2025-08-25  
;
Changes (ab/ep):
  + Update enumeration for _chem_comp.pdbx_comp_type
  + Add 'Modify metal description' to _pdbx_chem_comp_audit.action_type
    eumeration
  + Add chem-comp_metallo-extension to dictionary
  + Add "EMS Formvar Carbon" to _em_sample_support.grid_type
  + Add Velox, EPU-D, CrystFEL, TOMOMAN to _em_software.name enumeration
  + Add Laueprocess to _software.name enumeration
;
  
mmcif_pdbx-base.dic                     0.42   2025-09-02  
;
Changes (ep):
  + Add MX3 and "BL09U MX-ES" to _diffrn_source.pdbx_synchrotron_beamline
    enumeration
  + Add "AUSTRALIAN SYNCHROTRON BEAMLINE MX3" and
    "NanoTerasu BEAMLINE BL09U MX-ES" to
    _diffrn_source.type enumeration
  + Add NanoTerasu to _diffrn_source.pdbx_synchrotron_site
;
  
mmcif_pdbx-base.dic                     0.43   2025-11-05  
;
Changes (ep):
  + Add MemBrain, AreTomo, DataSMART, CryoSMART to _em_software.name enumeration
  + Add "TFS FALCON C (2k x 2k) to _em_image_recording.film_or_detector_model
  + Add 'DECTRIS PILATUS 1M' detector to _diffrn_detector.type
  + Add ANTcryo ANTA grids to _em_sample_support.grid_type
  + Add SHUIUMU TOTEM microscopes to _em_imgaing.microscope_model enumeration
  + Add AutoPD to _software.name enumeration
  + Add _pdbx_related_exp_data_set.db_source
;
  
mmcif_pdbx-base.dic                     0.44   2025-11-26  
;
Changes (ep):
  + Correct SHUIUMU TOTEM microscope names in _em_imgaing.microscope_model enumeration
  + Adjust advisory limits for _reflns_shell.pdbx_Rrim_I_all
;
  
mmcif_pdbx-base.dic                     0.45   2025-12-15  
;
Changes (ep):
  + Add new DECTRIS detectors to _diffrn_detector.type enumeraton"
  + Add ModelAngelo to _em_software.name enumeration
  + Add "ALBA BEAMLINE XAIRA" to _diffrn_source.type enumeration
;
  
mmcif_pdbx-base.dic                     0.46   2026-01-20  
;
Changes (ep):
  + Remove upper limit for reflns.pdbx_Rrim_I_all
  + Remove pdbx_item_type from _pdbx_database_related.db_id as item_type already includes.
  + Add GisSPA to _em_software.name enumeration
  + Adjust advisory limits for _reflns_shell.pdbx_Rrim_I_all
  + For _software.name DIMPLE add utilization information
;
  
mmcif_pdbx-base.dic                     0.47   2026-03-15  
;
Changes (ep):
  + Extend enumeration for _em_sample_support.grid_type to include
    "Quantifoil R1/1", "Quantifoil R1/2", "Quantifoil R3/5", "Quantifoil R1.2/20"
  + Add SmartScope to _em_software.name enumeration
  + Add various MicroED processing software to _software.name enumeration
  + For deposition, add a pdbx_wavelength_list data type
;
  
mmcif_pdbx-base.dic                     0.48   2026-03-25  
;
Changes (ep/CV-GPhL):
  + Change datatype nanometer(s) to nanometre(s) to be consistent throughout
  + _diffrn_source.type add "HEPS BEAMLINE ID02U1A",
    _diffrn_source.pdbx_synchrotron_site add "HEPS",
    _diffrn_source.pdbx_synchrotron_beamlin add "ID02U1A"
  + Extend enumeration of pdbx_related_exp_data_set.db_source
  + Add "raw EM image data" to _pdbx_related_exp_data_set.data_set_type and remove EMPIAR
;
  
mmcif_pdbx-base.dic                     0.49   2026-04-06  
;
Changes (ep/CV-GPhL):
  + Extend description of _pdbx_struct_assembly_prop
  + Add "metal coordination" to enumeration for _pdbx_data_processing_status.task_name
;
  
mmcif_pdbx-base.dic                     0.50   2026-04-27  
;
Changes (ep/cs):
  + Add electron diffraction software to _software.name (2DX, IPLT).  Change EPU to EPU-D.
  + Add ELECTRON MICROSCOPE names to _diffrn_source.type
  + Add "ELECTRON DETECTOR" to _diffrn_detector.detctor enumeration
  + Add electron detectors to _diffrn_detector.type and update types.
;
  
mmcif_xfel_extensions-v3.dic            0.0.1  2023-05-31  
;
Changes (ep):
+ Make _diffrn.pdbx_serial_crystal_experiment mandatory for deposition
;
  
mmcif_xfel_extensions-v3.dic            0.0.2  2024-10-31  
;
Changes (ep):
+ Add enumeration for _diffrn.pdbx_serial_crystal_experiment
;
  
mmcif_pdbx_audit_support-extension.dic  0.1    2012-04-11  
;
Changes (JW):
+ Initial version
;
  
mmcif_pdbx_audit_support-extension.dic  0.2    2012-05-02  
;
Changes (JW):
+ Remove author relationship
;
  
mmcif_pdbx_audit_support-extension.dic  0.3    2012-09-01  
;
Changes (JW):
+ Adjust data types
;
  
mmcif_pdbx_audit_support-extension.dic  0.4    2022-10-18  
;
Changes (EP):
+ Version separated from core dictonary.  Many intermediate versions took place.
;
  
mmcif_pdbx_audit_support-extension.dic  0.5    2022-10-25  
;
Changes (EP):
+ Add "Department of Education of the Basque Government", "Department of Science and Innovation, South Africa",
  "Defense Advanced Research Projects Agency (DARPA)", "Weston Havens Foundation", "Jacob and Lena Joels Memorial Foundation, Hebrew University of Jerusalem",
  "'Ministry of Education and Science of the Republic of Kazakhstan", "University of College London", "Bulgairan National Science Fund"
;
  
mmcif_pdbx_audit_support-extension.dic  0.6    2022-12-13  
;
Changes (EP):
+ Add "Gatsby Charitable Foundation", "Emergence program from University Grenoble Alpes",
  "Vrije Universiteit Brussel", ">Instruct-ERIC Center (Helsinki)"
+ Change country for "Spar Nord Foundation" to Denmark
;
  
mmcif_pdbx_audit_support-extension.dic  0.7    2023-01-09  
;
Changes (EP):
+ Add 'Ministry of Agriculture, Forestry and Fisheries (MAFF)', 'The Australian Cancer Research Fund'
 'The Brian M. Davis Charitable Foundation Centenary Fellowship',
 'The Walter and Eliza Hall Institute of Medical Research'
;
  
mmcif_pdbx_audit_support-extension.dic  0.8    2023-03-07  
;
Changes (EP):
+ Add 'Becton-Dickinson and Company', 'McKnight Foundation', 'Roechling Stiftung', 'ROME Therapeutics, Inc.',  'University of Alicante',
  'University of Oxford, Medical Sciences Internal Fund (MSIF)'
;
  
mmcif_pdbx_audit_support-extension.dic  0.9    2023-03-14  
;
Changes (EP):
+ Add 'Alexs Lemonade Stand Foundation for Cancer', 'Clas Groschinsky Memorial Fund',
  'Sven and Dagmar Salens Foundation'
;
  
mmcif_pdbx_audit_support-extension.dic  0.10   2023-04-12  
;
Changes (EP):
+ Add 'Diamond Light Source', 'Palacky University of Olomouc', 'University of Southhampton'
;
  
mmcif_pdbx_audit_support-extension.dic  0.11   2023-05-03  
;
Changes (EP):
+ Add 'Compagnia di San Paolo Foundation', 'Emerson Collective', 'Johns Hopkins University',
  'La Region Occitanie', 'Maryland Stem Cell Research Fund', 'Willowcroft Foundation'
;
  
mmcif_pdbx_audit_support-extension.dic  0.12   2023-06-01  
;
Changes (EP):
+ Add 'Sven och Lilly Lawskis fond for naturvetenskaplig forskning', 'Uppsala Antibiotic Center',
  'The Helen and Milton A. Kimmelman Center for Biomolecular Structure and Assembly'
;
  
mmcif_pdbx_audit_support-extension.dic  0.13   2023-06-12  
;
Changes (EP):
+ Add 'Fondation pour la Recherche Medicale (FRM)', 'La ligue contre le cancer',
  'Region Auvergne Rhone Alpes'
;
  
mmcif_pdbx_audit_support-extension.dic  0.14   2023-07-15  
;
Changes (EP):
+ Add 'Ecole polytechnique', 'Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg'
;
  
mmcif_pdbx_audit_support-extension.dic  0.15   2023-07-24  
;
Changes (EP):
+ Add 'Independent Research Fund Denmark - Technology and Production Sciences', 'Research England',
  'Innovate UK'
;
  
mmcif_pdbx_audit_support-extension.dic  0.15   2023-08-15  
;
Changes (EP):
+ Correct typo in 'National Aeronautics Space Administration (NASA, United States)'
+ Add 'The Foundation for Barnes-Jewish Hospital'
;
  
mmcif_pdbx_audit_support-extension.dic  0.16   2023-08-22  
;
Changes (EP):
+ Correct typo in 'National Aeronautics Space Administration (NASA, United States)'
+ Add EMDB_PUBLIC for pdbx_audit_support
;
  
mmcif_pdbx_audit_support-extension.dic  0.17   2023-10-01  
;
Changes (EP):
+ Add 'Commonwealth Scientific and Industrial Research Organisation (CSIRO)',
  'Flanders Innovation & Entrepreneurship (VLAIO)', 'Helen Hay Whitney Foundation',
  'Innoviris', 'Institut National de la Sante et de la Recherche Medicale (INSERM)',
  'Service public de Wallonie', 'Shapiro-Silverberg Fund for the Advancement of Translational Research'
+ Correct 'Foundation for Science and Technology' Portugal vs UK
;
  
mmcif_pdbx_audit_support-extension.dic  0.18   2023-10-23  
;
Changes (EP):
+ Add 'Brain & Behaviour Research Foundation' and 'Generalitat Valenciana'
;
  
mmcif_pdbx_audit_support-extension.dic  0.19   2023-11-20  
;
Changes (EP):
+ Add 'Aligning Science Across Parkinsons (ASAP)', 'Breast Cancer Now', 'Cystic Fibrosis Trust',
  'DanScatt', 'ETH Zurich', 'German Academic Scholarship Foundation', 'Germanys Excellence Strategy',
  'Gerty Cori Programme, Medical Faculty, University of Munster', 'Ghent University Special Research Fund (BOF)',
  'Independent Research Fund Denmark - Medical Sciences', 'Jardine Foundation', 'Max IV Laboratory',
  'Rosetrees Trust', 'Swiss State Secretariat for Education, Research and Innovation'
;
  
mmcif_pdbx_audit_support-extension.dic  0.20   2023-12-03  
;
Changes (EP):
+ Add 'CA18103 - Innovation with Glycans: new frontiers from synthesis to new biological targets (INNOGLY)',
  'CA18132 - Functional Glyconanomaterials for the Development of Diagnostics and Targeted Therapeutic Probes (GLYCONanoPROBES)',
  'Branco Weiss Fellowship - Society in Science'
;
  
mmcif_pdbx_audit_support-extension.dic  0.21   2024-01-16  
;
Changes (EP):
+ Add 'The Ehlers-Danlos Society', 'Heidelberg ImmunoTherapeutics GmbH',
  'NextGenerationEU-MUR PNRR Extended Partnership initiative on Emerging Infectious Diseases (INF-ACT)',
  'European Foundation for the Study of Diabetes (EFSD)', 'European Cooperation in Science and Technology (COST) action',
  'Kempe Foundation'
+ Remove 'CA18103 - Innovation with Glycans: new frontiers from synthesis to new biological targets (INNOGLY)' 'European Union',
  'CA18132 - Functional Glyconanomaterials for the Development of Diagnostics and Targeted Therapeutic Probes (GLYCONanoPROBES)'
;
  
mmcif_pdbx_audit_support-extension.dic  0.22   2024-03-04  
;
Changes (EP):
+ Add 'IdEx Universite Paris Cite' and 'Fraunhofer Cluster of Excellence Immune-Mediated Diseases'
;
  
mmcif_pdbx_audit_support-extension.dic  0.23   2024-03-20  
;
Changes (EP):
+ Add 'Dorothea Schloezer Program from the Georg-August University of Goettingen',
  'Erik, Karin and Gosta Selander Foundation', 'The Swedish Society of Medicine',
  'Life Sciences Research Foundation'
;
  
mmcif_pdbx_audit_support-extension.dic  0.24   2024-04-01  
;
Changes (EP):
+ Add 'Aarhus University Research Foundation', 'BigC Cancer Charity',
  'Maersk Foundation',  'USC Zumberge Award'
;
  
mmcif_pdbx_sifts.dic                    0.0.1  2021-08-01  
;
Changes (EP/PC):
+ Initial version
;
  
mmcif_pdbx_sifts.dic                    0.0.2  2022-08-01  
;
Changes (EP):
+ Change _pdbx_sifts_xref_db.res_type enumeration to examples
+ Add pdbx_sifts_xref_db_segments.seq_id_start and
  pdbx_sifts_xref_db_segments.seq_id_start as keys for category.
;
  
mmcif_pdbx_license.dic                  0.0.1  2022-03-16  
;
Changes (EP):
+ Initial version
;
  
initial-model-extension.dic             0.1    2021-12-02  
;
Changes (EP):
+ Initial version
;
  
initial-model-extension.dic             0.2    2022-10-25  
;
Changes (EP):
+ Mark _em_3d_fitting.initial_refinement_model_id as deprecated
+ Remove context from pdbx_initial_refinement_model, _em_3d_fitting_list.chain_id,
  _em_3d_fitting_list.chain_residue_range.
+ Add _em_3d_fitting_list.type, _em_3d_fitting_list.source_name, _em_3d_fitting_list.accession_code
;
  
initial-model-extension.dic             0.3    2022-12-13  
;
Changes (EP):
+ Mark _pdbx_initial_refinement_model.type as non-mandatory for deposition system.
;
  
initial-model-extension.dic             0.4    2023-05-03  
;
Changes (EP):
+ Adjust entity_id_list data type to be alphanumeric entities which is more in line with
  entity.id type.
;
  
initial-model-extension.dic             0.5    2023-07-24  
;
Changes (EP):
+ Add _em_3d_fitting_list.initial_refinement_model_id
;
  
initial-model-extension.dic             0.6    2023-08-02  
;
Changes (EP):
+ Add PDB-Dev to pdbx_initial_refinement_model.source_name enumeration
;
  
initial-model-extension.dic             0.7    2023-08-22  
;
Changes (EP):
+ Add EMDB_PUBLIC context to pdbx_initial_refinement_model
;
  
initial-model-extension.dic             0.8    2024-01-22  
;
Changes (EP):
+ Add pdbx_enumeration_enumeration for pdbx_initial_refinement_model.type removing "other"
;
  
initial-model-extension.dic             0.9    2024-01-22  
;
Changes (EP):
+ Add "int_list" data type for a comma separated list of positive integers.
  Use for pdbx_item_type for -pdbx_initial_refinement_model.entity_id_list.
  Update description for pdbx_initial_refinement_model.entity_id_list.
;
  
initial-model-extension.dic             0.10   2024-03-20  
;
Changes (EP):
+ Add Robetta, PHYRE and InsightII to _pdbx_initial_refinement_model.source_name enumeration
;
  
ptm-extension.dic                       0.1    2023-05-26  
;  
  Changes (mgb)
  + added new item type for UniProt PTM Accession IDs (PTM-XXXX) 
  + added new item for PTM project to flag if the CCD can be used to 
    represent a protein modification
      _chem_comp.pdbx_pcm
  + added new category for PTM project list all protein modifications in the CCD
      _pdbx_chem_comp_pcm.pcm_id                                        
      _pdbx_chem_comp_pcm.comp_id 			
      _pdbx_chem_comp_pcm.modified_residue_id
      _pdbx_chem_comp_pcm.type                                             
      _pdbx_chem_comp_pcm.category                                      
      _pdbx_chem_comp_pcm.position                             
      _pdbx_chem_comp_pcm.polypeptide_position 
      _pdbx_chem_comp_pcm.comp_id_linking_atom
      _pdbx_chem_comp_pcm.modified_residue_id_linking_atom
      _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
      _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
  + added new item for PTM project to flag if an entry contains protein modifications
      _pdbx_entry_details.has_protein_modification
  + added new category for PTM project list all protein modifications in the entry
      _pdbx_modification_feature.ordinal
      _pdbx_modification_feature.label_comp_id
      _pdbx_modification_feature.label_asym_id
      _pdbx_modification_feature.label_seq_id
      _pdbx_modification_feature.modified_residue_label_comp_id
      _pdbx_modification_feature.modified_residue_label_asym_id
      _pdbx_modification_feature.modified_residue_label_seq_id
      _pdbx_modification_feature.auth_comp_id
      _pdbx_modification_feature.auth_asym_id
      _pdbx_modification_feature.auth_seq_id
      _pdbx_modification_feature.PDB_ins_code
      _pdbx_modification_feature.modified_residue_auth_comp_id
      _pdbx_modification_feature.modified_residue_auth_asym_id
      _pdbx_modification_feature.modified_residue_auth_seq_id
      _pdbx_modification_feature.modified_residue_PDB_ins_code
      _pdbx_modification_feature.comp_id_linking_atom
      _pdbx_modification_feature.modified_residue_id_linking_atom
      _pdbx_modification_feature.modified_residue_id
      _pdbx_modification_feature.ref_pcm_id
      _pdbx_modification_feature.ref_comp_id
      _pdbx_modification_feature.type
      _pdbx_modification_feature.category
      _pdbx_modification_feature.biological_function
      _pdbx_modification_feature.biological_function_details
;
  
ptm-extension.dic                       0.2    2023-09-22  
;
  Changes (mgb)
  + added additional PTM types to enumeration list for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
  + added N as a value to enumeration list for
      _pdbx_entry_details.has_protein_modification
  + updated item descriptions for 
      _chem_comp_atom.pdbx_n_terminal_atom_flag
      _chem_comp_atom.pdbx_c_terminal_atom_flag
;
  
ptm-extension.dic                       0.3    2024-02-07  
;
  Changes (mgb)
  + added additional PTM types to enumeration list for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
  + Updated PTM categories in enumeration list for
      _pdbx_chem_comp_pcm.category
      _pdbx_modification_feature.category
  + added new items to _pdbx_modification_feature
      _pdbx_modification_feature.symmetry
      _pdbx_modification_feature.modified_residue_symmetry
;
  
ptm-extension.dic                       0.4    2024-03-25  
;
  Changes (mgb)
  + added None to PTM types enumeration list
  + made PTM type items mandatory
  + added new items to _pdbx_modification_feature
      _pdbx_modification_feature.label_alt_id
      _pdbx_modification_feature.modified_residue_label_alt_id
;
  
ptm-extension.dic                       0.5    2024-04-29  
;
  Changes (mgb)
  + removed biological function items
;
  
ptm-extension.dic                       0.6    2024-05-08  
;
  Changes (mgb)
  + removed "D-amino acid" from enumeration list for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
  + removed direct linking modifications from enumeration list for
      _pdbx_chem_comp_pcm.category
;
  
ptm-extension.dic                       0.7    2024-05-31  
;
  Changes (mgb)
  + added "Amino acid" types to enumeration list for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
  + added "Amino acid" to enumeration list for
      _pdbx_chem_comp_pcm.category
      _pdbx_modification_feature.category
  + changed capitalisation of "ADP-ribose" for
      _pdbx_chem_comp_pcm.category
      _pdbx_modification_feature.category
;
  
ptm-extension.dic                       0.8    2024-08-14  
;
  Changes (mgb)
  + added "Carbohydrate" types to enumeration list for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
  + added "Triphosphorylation" type to enumeration list for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
  + reordered type enumeration lists for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
;
  
ptm-extension.dic                       0.9    2024-09-23  
;
  Changes (mgb)
  + added "Dimethylamination" type to enumeration list for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
;
  
ptm-extension.dic                       0.10   2024-11-26  
;
  Changes (mgb)
  + added "Methacrylation" type to enumeration list for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
;
  
ptm-extension.dic                       0.11   2024-06-01  
;
  Changes (dh/ep)
  + added "N6-benzoyllysine", "N6-isonicotinyllysine",
    and "N6-methacryllysine" 
    types to enumeration list for
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
;
  
ptm-extension.dic                       0.12   2025-08-25  
;
  Changes (ab/ep)
  + added "Metal coordination" type to
    enumeration for:
      _pdbx_chem_comp_pcm.type
      _pdbx_modification_feature.type
;
  
ptm-extension.dic                       0.13   2026-03-16  
;
  Changes (ep)
  + Add CMPylation to _pdbx_chem_comp_pcm.type and _pdbx_modification_feature.type enumerations
;
  
chem_comp-metallo-extension.dic         0.1    2025-01-09  
;  
  Changes (ep/ab)
  + Initial version
;
  
chem_comp-metallo-extension.dic         0.2    2025-01-14  
;  
  Changes (ep/ab)
  + Example updates to pdbx_chem_comp_precursor_identifier and
    pdbx_chem_comp_precursor_descriptor
  + Descriptions update for pdbx_chem_comp_precursor_identifier and
    pdbx_chem_comp_precursor_descriptor
;
  
chem_comp-metallo-extension.dic         0.3    2025-02-27  
;  
  Changes (ep/ab)
  + Add provenance and id attributes to _pdbx_chem_comp_atom_feature, remove validated and validation_software
  + Add _pdbx_nonpoly_atom_feature
  + Remove atom_id and instance_id from _pdbx_nonpoly_feature, add label_asym_id
  + Add category _pdbx_nonpoly_atom_feature_evidence
;
  
chem_comp-metallo-extension.dic         0.4    2025-04-06  
;  
  Changes (ep/ab)
  + Add _pdbx_nonpoly_feature_evidence category
  + Add enumeration for _pdbx_nonpoly_atom_feature_evidence.type
  + Add _pdbx_non_poly_atom_feature.type_interpretations
  + Add enumeration for _pdbx_chem_comp_precursor_descriptor.source
  + Add _pdbx_nonpoly_atom_feature.assessment.  Change type to uline
;
  
chem_comp-metallo-extension.dic         0.5    2025-04-22  
;  
  Changes (ep/cs/ab)
  + Correct enumeration for _pdbx_chem_comp_precursor_set.class
  + Change enumeration for _pdbx_nonpoly_atom_feature.assessment to 'Expected',
    'Unexpected'
  + Update description of _pdbx_chem_comp_precursor.precursor_comp_id
  + Update enumeration for _pdbx_chem_comp_precursor_descriptor.source, and
    _pdbx_chem_comp_precursor_identifier.source
  + Remove _pdbx_nonpoly_atom_feature.type_interpretation
;
  
chem_comp-metallo-extension.dic         0.6    2025-05-05  
;  
  Changes (ab)
  + Update enumeration for _pdbx_chem_comp_atom_feature.provenance
;
  
chem_comp-metallo-extension.dic         0.7    2025-05-19  
;  
  Changes (ab)
  + Update example for _pdbx_chem_comp_atom_feature
  + Add "No reference" to enumeration for _pdbx_nonpoly_atom_feature.assessment
  + Update example for _pdbx_nonpoly_atom_feature
  + Change metalCoord to MetalCoord in to _pdbx_nonpoly_atom_feature.provenance and
    _pdbx_chem_comp_atom_feature.provenance enumerations
  + Change _pdbx_chem_comp_precursor_set.details to be non-mandatory
;
  
chem_comp-metallo-extension.dic         0.8    2025-06-18  
;  
  Changes (ab)
  + Remove 'Coordination geometry' and 'Coordination number' from _pdbx_nonpoly_atom_feature_evidence.type
    enumeration
;
  
chem_comp-metallo-extension.dic         0.9    2025-06-19  
;  
  Changes (ab)
  + Remove _pdbx_chem_comp_precursor_set, _pdbx_chem_comp_precursor,
    _pdbx_chem_comp_precursor_descriptor, _pdbx_chem_comp_precursor_identifier
  + _pdbx_depui_status_flags.metal_experiment_evidence
;
  
chem_comp-metallo-extension.dic         0.10   2025-08-12  
;  
  Changes (ab)
  + Add _pdbx_chem_comp_atom_coordination, _pdbx_chem_comp_atom_coordination_sphere,
    _pdbx_nonpoly_atom_coordination, _pdbx_nonpoly_atom_coordination_sphere
  + Remove _pdbx_nonpoly_atom_feature.assessment
  + Update enumeration for _pdbx_nonpoly_atom_feature.type
  + Revert any changes to _pdbx_chem_comp_atom_feature
;
  
chem_comp-metallo-extension.dic         0.11   2025-08-20  
;  
  Changes (ab)
  + Category keys for _chem_comp_attrom_coordination changed to _pdbx_chem_comp_atom_coordination.geometry_id
    and _pdbx_chem_comp_atom_coordination.provenance
  + _pdbx_chem_comp_atom_coordination.ordinal and _pdbx_nonpoly_atom_coordination.ordinal removed
  + _pdbx_chem_comp_atom_coordination.geometry_software renamed _pdbx_chem_comp_atom_coordination.geometry.
    _pdbx_chem_comp_atom_coordination.geometry_pdb renamed _pdbx_chem_comp_atom_coordination.geometry_generic
  + _pdbx_nonpoly_atom_coordination category keys changed to __pdbx_nonpoly_atom_coordination.geometry_id and
    __pdbx_nonpoly_atom_coordination.provenance.
  + _pdbx_nonpoly_atom_coordination.alt_id and _pdbx_nonpoly_atom_coordination_sphere.alt_id added
  + _pdbx_nonpoly_atom_coordination.geometry_software renamed _pdbx_nonpoly_atom_coordination.geometry and
    _pdbx_nonpoly_atom_coordination.geometry_pdb renamed _pdbx_nonpoly_atom_coordination.geometry_generic
  + Category keys for _pdbx_nonpoly_atom_coordination_sphere changed to
   _pdbx_nonpoly_atom_coordination_sphere.geometry_id, _pdbx_nonpoly_atom_coordination_sphere.comp_id
    and _pdbx_nonpoly_atom_coordination_sphere.atom_id
  + _pdbx_nonpoly_atom_coordination_sphere.id removed.
;
  
chem_comp-metallo-extension.dic         0.12   2025-10-17  
;  
  Changes (ab/ep)
  + Add category _pdbx_nonpoly_atom_coordination_sphere_order
  + Change attribute names in _pdbx_nonpoly_atom_coordination and
    _pdbx_nonpoly_atom_coordination_sphere from comp_id, atom_id, alt_id
    to label_comp_id, label_atom_id, label_alt_id
  + Add attributes label_seq_id, auth_asym_id, auth_comp_id, auto_atom_id,
    PDB_ins_code to _pdbx_nonpoly_atom_coordination and
    _pdbx_nonpoly_atom_coordination_sphere
  + Add pdbx_chem_comp_atom_coordination.geometry_abbr
;
  
chem_comp-metallo-extension.dic         0.13   2025-11-24  
;  
  Changes (ab/ep)
  + Remove _pdbx_nonpoly_atom_coordination.geometry, add
    _pdbx_nonpoly_atom_coordination.geometry_calculated and
    _pdbx_nonpoly_atom_coordination.software_remark
  + Add _pdbx_nonpoly_atom_coordination_sphere.id
  + Remove _pdbx_nonpoly_atom_coordination_sphere_order.geometry_id
    and add new key _pdbx_nonpoly_atom_coordination_sphere_order.sphere_id
    and _pdbx_nonpoly_atom_coordination_sphere_order.symmetry_operation
  + Change _pdbx_chem_comp_atom_coordination.geometry to
    _pdbx_chem_comp_atom_coordination.geometry_calculated
;
  
electron_diffrn-extension.dic           0.1    2023-08-30  
;  
  Changes (ep/cs):
  + Initial version
;
  
electron_diffrn-extension.dic           0.2    2023-09-08  
;  
  Changes (ep/cs):
  + Remove changes to _exptl category, create _pdbx_exptl_subtype
;
  
electron_diffrn-extension.dic           0.3    2023-10-20  
;  
  Changes (ep/cs):
  + Remove None from _pdbx_exptl_subtype.method_type enumeration
;
  
electron_diffrn-extension.dic           0.4    2025-06-10  
;  
  Changes (ep/cs):
  + Update enumeration for _pdbx_exptl_subtype.method_type
  + Reduced enumeration list for _pdbx_electron_diffrn_source.instrument_model
  + Remove _pdbx_electron_diffrn_source.wavelength
  + Remove "TUNGSTEN HAIRPIN" from _pdbx_electron_diffrn_source.electron_source enumeration
  + Reduce enumeration list for _pdbx_electron_diffrn_detector.detector_camera
  + Add _pdbx_electron_diffrn_continuous_rotation.angle_per_image
;
  
electron_diffrn-extension.dic           0.5    2025-06-17  
;  
  Changes (ep/cs):
  + Change _pdbx_electron_diffrn_continuous_rotation.exposure_time_per_frame to
    _pdbx_electron_diffrn_continuous_rotation.exposure_time_per_image
  + Change     _pdbx_electron_diffrn_discrete_angle.exposure_time_per_frame to
    _pdbx_electron_diffrn_discrete_angle.exposure_time_per_image
;
  
electron_diffrn-extension.dic           0.6    2025-06-17  
;  
  Changes (ep/cs):
  + Remove _pdbx_electron_diffrn, _pdbx_electron_diffn_source,
    _pdbx_electron_diffn_detector, pdbx_electron_diffn_continuous_rotation,
    _pdbx_electron_diffn_discrete_angle, _pdbx_electro_diffrn_crystal_group
    categories
  + Remove electron_diffrn_group
  + Add new categories _pdbx_diffrn_ed, _pdbx_extl_crystal_process
  + Add _pdbx_exptl_crystal_cryo_treatment.cryogen, _diffrn_measurement.angle_start
    _diffrn_measurement.angle_end, _diffrn_measurement.rotation_rate,
    _diffrn_measurement.exposure_time_per_frame, _diffrn_measurement.rotation_mode,
    _diffrn_measurement.precession, _diffrn_measurement.sample_tracking,
    _diffrn_measurement.sample_tracking_method
;
  
#
loop_
_pdbx_item_linked_group.category_id
_pdbx_item_linked_group.link_group_id
_pdbx_item_linked_group.label
_pdbx_item_linked_group.context
_pdbx_item_linked_group.condition_id
pdbx_serial_crystallography_data_reduction                 1  pdbx_xfel_data_reduction:diffrn:1                                                         .  .  
pdbx_serial_crystallography_measurement                    1  pdbx_xfel_measurement:diffrn:1                                                            .  .  
pdbx_serial_crystallography_sample_delivery                1  pdbx_xfel_sample_delivery:diffrn:1                                                        .  .  
pdbx_serial_crystallography_sample_delivery_injection      1  pdbx_xfel_sample_delivery_injection:diffrn:1                                              .  .  
pdbx_serial_crystallography_sample_delivery_fixed_target   1  pdbx_xfel_sample_delivery_fixed_target:diffrn:1                                           .  .  
pdbx_branch_scheme                                         1  pdbx_branch_scheme:atom_site:1                                                            .  .  
pdbx_branch_scheme                                         2  pdbx_branch_scheme:entity:2                                                               .  .  
pdbx_branch_scheme                                         3  pdbx_branch_scheme:pdbx_entity_branch_list:3                                              .  .  
pdbx_entity_branch                                         1  pdbx_entity_branch:entity:1                                                               .  .  
pdbx_entity_branch_link                                    1  pdbx_entity_branch_link:chem_comp_atom:1                                                  .  .  
pdbx_entity_branch_link                                    2  pdbx_entity_branch_link:chem_comp_atom:2                                                  .  .  
pdbx_entity_branch_link                                    3  pdbx_entity_branch_link:chem_comp_atom:3                                                  .  .  
pdbx_entity_branch_link                                    4  pdbx_entity_branch_link:chem_comp_atom:4                                                  .  .  
pdbx_entity_branch_link                                    5  pdbx_entity_branch_link:pdbx_entity_branch_list:5                                         .  .  
pdbx_entity_branch_link                                    6  pdbx_entity_branch_link:pdbx_entity_branch_list:6                                         .  .  
pdbx_entity_branch_list                                    1  pdbx_entity_branch_list:chem_comp:1                                                       .  .  
pdbx_entity_branch_list                                    2  pdbx_entity_branch_list:entity:2                                                          .  .  
struct_conn                                                5  struct_conn:chem_comp_atom:5                                                              .  .  
struct_conn                                                6  struct_conn:chem_comp_atom:6                                                              .  .  
pdbx_chem_comp_related                                     1  pdbx_chem_comp_related:chem_comp:1                                                        .  .  
pdbx_chem_comp_atom_related                                1  pdbx_chem_comp_atom_related:chem_comp:1                                                   .  .  
pdbx_chem_comp_atom_related                                2  pdbx_chem_comp_atom_related:chem_comp_atom:2                                              .  .  
pdbx_chem_comp_atom_related                                2  pdbx_chem_comp_atom_related:pdbx_chem_comp_related:3                                      .  .  
reflns                                                     2  reflns:software:2                                                                         .  .  
pdbx_sifts_unp_segments                                    1  pdbx_sifts_unp_segments:struct_asym:1                                                     .  .  
pdbx_sifts_unp_segments                                    2  pdbx_sifts_unp_segments:entity_poly_seq:2                                                 .  .  
pdbx_sifts_unp_segments                                    3  pdbx_sifts_unp_segments:entity_poly_seq:3                                                 .  .  
pdbx_sifts_unp_segments                                    4  pdbx_sifts_unp_segments:entity_poly_seq:4                                                 .  .  
pdbx_sifts_xref_db                                         1  pdbx_sifts_xref_db:entity_poly_seq:1                                                      .  .  
pdbx_sifts_xref_db                                         2  pdbx_sifts_xref_db:struct_asym:2                                                          .  .  
pdbx_sifts_xref_db_segments                                1  pdbx_sifts_xref_db_segments:entity_poly_seq:1                                             .  .  
pdbx_sifts_xref_db_segments                                2  pdbx_sifts_xref_db_segments:entity_poly_seq:2                                             .  .  
pdbx_sifts_xref_db_segments                                3  pdbx_sifts_xref_db_segments:entity_poly_seq:3                                             .  .  
pdbx_sifts_xref_db_segments                                4  pdbx_sifts_xref_db_segments:struct_asym:4                                                 .  .  
pdbx_chain_remapping                                       1  pdbx_chain_remapping:entity:1                                                             .  .  
pdbx_chain_remapping                                       2  pdbx_chain_remapping:atom_site:2                                                          .  .  
pdbx_entity_remapping                                      1  pdbx_entity_remapping:entity:1                                                            .  .  
em_3d_fitting_list                                         2  em_3d_fitting_list:pdbx_initial_refinement_model:1                                        .  .  
emd_angle_assignment                                       1  emd_angle_assignment:emd_image_processing:1                                               .  .  
emd_buffer                                                 1  emd_buffer:emd_specimen:1                                                                 .  .  
emd_buffer_component                                       1  emd_buffer_component:emd_buffer:1                                                         .  .  
emd_crystal_formation                                      1  emd_crystal_formation:emd_specimen:1                                                      .  .  
emd_crystallography_stats                                  1  emd_crystallography_stats:emd_image_processing:1                                          .  .  
emd_ctf_correction                                         1  emd_ctf_correction:emd_image_processing:1                                                 .  .  
emd_embedding                                              1  emd_embedding:emd_specimen:1                                                              .  .  
emd_fiducial_markers                                       1  emd_fiducial_markers:emd_tomography_preparation:1                                         .  .  
emd_final_classification                                   1  emd_final_classification:emd_image_processing:1                                           .  .  
emd_final_reconstruction                                   1  emd_final_reconstruction:emd_image_processing:1                                           .  .  
emd_grid                                                   1  emd_grid:emd_specimen:1                                                                   .  .  
emd_grid_pretreatment                                      1  emd_grid_pretreatment:emd_grid:1                                                          .  .  
emd_helical_parameters                                     1  emd_helical_parameters:emd_image_processing:1                                             .  .  
emd_high_pressure_freezing                                 1  emd_high_pressure_freezing:emd_tomography_preparation:1                                   .  .  
emd_image_digitization                                     1  emd_image_digitization:emd_image_recording:1                                              .  .  
emd_image_processing                                       1  emd_image_processing:emd_image_recording:1                                                .  .  
emd_image_recording                                        1  emd_image_recording:emd_microscopy:1                                                      .  .  
emd_layer_lines                                            1  emd_layer_lines:emd_structure_determination:1                                             .  .  
emd_microscopy                                             1  emd_microscopy:emd_specimen:1                                                             .  .  
emd_modelling_initial_model                                1  emd_modelling_initial_model:emd_modelling:1                                               .  .  
emd_particle_selection                                     1  emd_particle_selection:emd_image_processing:1                                             .  .  
emd_sectioning_focused_ion_beam                            1  emd_sectioning_focused_ion_beam:emd_tomography_preparation:1                              .  .  
emd_sectioning_ultramicrotomy                              1  emd_sectioning_ultramicrotomy:emd_tomography_preparation:1                                .  .  
emd_shadowing                                              1  emd_shadowing:emd_specimen:1                                                              .  .  
emd_software                                               1  emd_software:emd_image_processing:1                                                       .  .  
emd_software                                               2  emd_software:emd_microscopy:2                                                             .  .  
emd_software                                               3  emd_software:emd_modelling:3                                                              .  .  
emd_staining                                               1  emd_staining:emd_specimen:1                                                               .  .  
emd_startup_model                                          1  emd_startup_model:emd_image_processing:1                                                  .  .  
emd_structure_factors                                      1  emd_structure_factors:emd_structure_determination:1                                       .  .  
emd_support_film                                           1  emd_support_film:emd_grid:1                                                               .  .  
emd_symmetry_point                                         1  emd_symmetry_point:emd_image_processing:1                                                 .  .  
emd_three_d_crystal_parameters                             1  emd_three_d_crystal_parameters:emd_image_processing:1                                     .  .  
emd_tomography_preparation                                 1  emd_tomography_preparation:emd_specimen:1                                                 .  .  
emd_two_d_crystal_parameters                               1  emd_two_d_crystal_parameters:emd_image_processing:1                                       .  .  
emd_virus                                                  1  emd_virus:emd_supramolecule:1                                                             .  .  
emd_virus_natural_host                                     1  emd_virus_natural_host:emd_supramolecule:1                                                .  .  
emd_virus_shell                                            1  emd_virus_shell:emd_supramolecule:1                                                       .  .  
emd_virus_synthetic                                        1  emd_virus_synthetic:emd_supramolecule:1                                                   .  .  
emd_vitrification                                          1  emd_vitrification:emd_specimen:1                                                          .  .  
emd_volume_selection                                       1  emd_volume_selection:emd_image_processing:1                                               .  .  
emd_modelling                                              1  emd_modelling:pdbx_initial_refinement_model:1                                             .  .  
pdbx_chem_comp_pcm                                         1  pdbx_chem_comp_pcm:chem_comp:1                                                            .  .  
pdbx_modification_feature                                  1  pdbx_modification_feature:atom_site:1                                                     .  .  
pdbx_modification_feature                                  2  pdbx_modification_feature:atom_site:2                                                     .  .  
pdbx_chem_comp_atom_coordination                           1  pdbx_chem_comp_atom_coordination:chem_comp_atom:1                                         .  .  
pdbx_chem_comp_atom_coordination_sphere                    1  pdbx_chem_comp_atom_coordination_sphere:chem_comp_atom:1                                  .  .  
pdbx_chem_comp_atom_coordination_sphere                    2  pdbx_chem_comp_atom_coordination_sphere:pdbx_chem_comp_atom_coordination:2                .  .  
pdbx_nonpoly_atom_coordination                             1  pdbx_nonpoly_atom_coordination:atom_site:1                                                .  .  
pdbx_nonpoly_atom_coordination_sphere                      1  pdbx_nonpoly_atom_coordination_sphere:atom_site:1                                         .  .  
pdbx_nonpoly_atom_coordination_sphere                      2  pdbx_nonpoly_atom_coordination_sphere:pdbx_nonpoly_atom_coordination:1                    .  .  
pdbx_nonpoly_atom_coordination_sphere_order                1  pdbx_nonpoly_atom_coordination_sphere_order:atom_site:1                                   .  .  
pdbx_nonpoly_atom_coordination_sphere_order                2  pdbx_nonpoly_atom_coordination_sphere_order:pdbx_nonpoly_atom_coordination_sphere:1       .  .  
pdbx_nonpoly_feature                                       1  pdbx_nonpoly_feature:atom_site:1                                                          .  .  
pdbx_nonpoly_feature_evidence                              1  pdbx_nonpoly_feature_evidence:atom_site:1                                                 .  .  
pdbx_nonpoly_atom_feature                                  1  pdbx_nonpoly_atom_feature:atom_site:1                                                     .  .  
pdbx_nonpoly_atom_feature_evidence                         1  pdbx_nonpoly_atom_feature_evidence:atom_site:1                                            .  .  
diffrn_refln                                               6  diffrn_refln:diffrn_scan_frame:6                                                          .  .  
diffrn_refln                                               7  diffrn_refln:pdbx_diffrn_batch:7                                                          .  .  
diffrn_refln                                               8  diffrn_refln:pdbx_diffrn_detector_panel_mapping:8                                         .  .  
pdbx_diffrn_batch                                          1  pdbx_diffrn_batch:diffrn:1                                                                .  .  
pdbx_diffrn_batch                                          2  pdbx_diffrn_batch:pdbx_diffrn_cell:2                                                      .  .  
pdbx_diffrn_batch                                          3  pdbx_diffrn_batch:diffrn_radiation_wavelength:3                                           .  .  
pdbx_diffrn_batch                                          4  pdbx_diffrn_batch:space_group:4                                                           .  .  
pdbx_diffrn_batch                                          5  pdbx_diffrn_batch:diffrn_detector:5                                                       .  .  
pdbx_diffrn_batch                                          6  pdbx_diffrn_batch:pdbx_diffrn_orientation:6                                               .  .  
pdbx_diffrn_detector_panel_mapping                         1  pdbx_diffrn_detector_panel_mapping:diffrn_detector:1                                      .  .  
pdbx_diffrn_detector_panel_mapping                         2  pdbx_diffrn_detector_panel_mapping:array_structure:2                                      .  .  
pdbx_diffrn_detector_panel_mapping                         2  pdbx_diffrn_detector_panel_mapping:array_structure_list:3                                 .  .  
array_data                                                 1  array_data:array_structure:1                                                              .  .  
array_intensities                                          1  array_intensitites:array_structure:1                                                      .  .  
array_intensities                                          2  array_intensitites:array_data:2                                                           .  .  
array_structure_list                                       1  array_structure_list:array_structure:1                                                    .  .  
array_structure_list_axis                                  1  array_structure_list_axis:array_structure_list:1                                          .  .  
array_structure_list_section                               1  array_structure_list_section:array_structure:1                                            .  .  
array_structure_list_section                               2  array_structure_list_section:array_structure_list:2                                       .  .  
diffrn_data_frame                                          1  diffrn_data_frame:array_structure:1                                                       .  .  
diffrn_data_frame                                          2  diffrn_data_frame:array_data:2                                                            .  .  
diffrn_data_frame                                          3  diffrn_data_frame:array_structure_list_section:3                                          .  .  
diffrn_data_frame                                          4  diffrn_data_frame:diffrn_detector_element:4                                               .  .  
diffrn_detector_axis                                       1  diffrn_detector_axis:diffrn_detector:1                                                    .  .  
diffrn_scan                                                1  diffrn_scan:diffrn_data_frame:1                                                           .  .  
diffrn_scan_axis                                           1  diffrn_scan_axis:diffrn_scan:1                                                            .  .  
diffrn_scan_frame                                          1  diffrn_scan_frame:diffrn_scan:1                                                           .  .  
diffrn_scan_frame                                          2  diffrn_scan_frame:diffrn_data_frame:2                                                     .  .  
diffrn_scan_frame_axis                                     1  diffrn_scan_frame_axis:diffrn_data_frame:1                                                .  .  
pdbx_diffrn_ed                                             1  pdbx_diffrn_ed:diffrn:1                                                                   .  .  
pdbx_exptl_subtype                                         1  pdbx_exptl_subtype:exptl:1                                                                .  .  
pdbx_exptl_crystal_process                                 1  pdbx_exptl_crystal_process:exptl_crystal:1                                                .  .  
pdbx_diffrn_data_section_experiment                        1  pdbx_diffrn_data_section_experiment:pdbx_diffrn_data_section:1                            .  .  
pdbx_diffrn_data_section_index                             1  pdbx_diffrn_data_section_index:pdbx_diffrn_data_section:1                                 .  .  
pdbx_diffrn_data_section_site                              1  pdbx_diffrn_data_section_site:pdbx_diffrn_data_section:1                                  .  .  
pdbx_diffrn_merged_cell                                    1  pdbx_diffrn_merged_cell:pdbx_diffrn_data_section:1                                        .  .  
pdbx_diffrn_symmetry                                       1  pdbx_diffrn_symmetry:pdbx_diffrn_data_section:1                                           .  .  
pdbx_diffrn_merge_stat                                     1  pdbx_diffrn_merge_stat:pdbx_diffrn_data_section:1                                         .  .  
pdbx_diffrn_merge_image_list                               1  pdbx_diffrn_merge_image_list:pdbx_diffrn_merge_crystal_list:1                             .  .  
pdbx_diffrn_merge_image_list                               2  pdbx_diffrn_merge_image_list:pdbx_diffrn_data_section_index:2                             .  .  
pdbx_diffrn_merge_crystal_list                             1  pdbx_diffrn_merge_crystal_list:pdbx_diffrn_data_section_index:1                           .  .  
pdbx_diffrn_merge_rejected_list                            1  pdbx_diffrn_merge_rejected_list:pdbx_diffrn_data_section_index:1                          .  .  
pdbx_diffrn_unmerged_refln                                 1  pdbx_diffrn_unmerged_refln:pdbx_diffrn_scan:1                                             .  .  
atom_site                                                  2  atom_site:atom_sites_footnote:2                                                           .  .  
atom_site                                                  3  atom_site:atom_type:3                                                                     .  .  
atom_site                                                  4  atom_site:chem_comp:4                                                                     .  .  
atom_site                                                  6  atom_site:chemical_conn_atom:6                                                            .  .  
atom_site                                                  7  atom_site:entity:7                                                                        .  .  
atom_site                                                  8  atom_site:entity_poly_seq:8                                                               .  .  
atom_site                                                  9  atom_site:pdbx_poly_seq_scheme:9                                                          .  .  
atom_site                                                 10  atom_site:pdbx_refine_tls:10                                                              .  .  
atom_site                                                 11  atom_site:struct_asym:11                                                                  .  .  
atom_site                                                 12  atom_site:struct_ncs_dom:12                                                               .  .  
atom_site_anisotrop                                        1  atom_site_anisotrop:atom_site:1                                                           .  .  
atom_site_anisotrop                                        2  atom_site_anisotrop:atom_type:2                                                           .  .  
atom_sites                                                 1  atom_sites:entry:1                                                                        .  .  
atom_sites_alt                                             1  atom_sites_alt:atom_site:1                                                                .  .  
atom_sites_alt_gen                                         1  atom_sites_alt_gen:atom_sites_alt:1                                                       .  .  
atom_sites_alt_gen                                         2  atom_sites_alt_gen:atom_sites_alt_ens:2                                                   .  .  
cell                                                       1  cell:entry:1                                                                              .  .  
cell_measurement                                           1  cell_measurement:entry:1                                                                  .  .  
chem_comp_angle                                            1  chem_comp_angle:chem_comp_atom:1                                                          .  .  
chem_comp_angle                                            2  chem_comp_angle:chem_comp_atom:2                                                          .  .  
chem_comp_angle                                            3  chem_comp_angle:chem_comp_atom:3                                                          .  .  
chem_comp_atom                                             2  chem_comp_atom:chem_comp:2                                                                .  .  
chem_comp_bond                                             1  chem_comp_bond:chem_comp_atom:1                                                           .  .  
chem_comp_bond                                             2  chem_comp_bond:chem_comp_atom:2                                                           .  .  
chem_comp_bond                                             2  chem_comp_bond:chem_comp:3                                                                .  .  
chem_comp_chir                                             1  chem_comp_chir:chem_comp:1                                                                .  .  
chem_comp_chir                                             2  chem_comp_chir:chem_comp_atom:2                                                           .  .  
chem_comp_chir_atom                                        1  chem_comp_chir_atom:chem_comp:1                                                           .  .  
chem_comp_chir_atom                                        2  chem_comp_chir_atom:chem_comp_atom:2                                                      .  .  
chem_comp_chir_atom                                        3  chem_comp_chir_atom:chem_comp_chir:3                                                      .  .  
chem_comp_link                                             1  chem_comp_link:chem_comp:1                                                                .  .  
chem_comp_link                                             2  chem_comp_link:chem_comp:2                                                                .  .  
chem_comp_link                                             3  chem_comp_link:chem_link:3                                                                .  .  
chem_comp_plane                                            1  chem_comp_plane:chem_comp:1                                                               .  .  
chem_comp_plane_atom                                       1  chem_comp_plane_atom:chem_comp:1                                                          .  .  
chem_comp_plane_atom                                       2  chem_comp_plane_atom:chem_comp_atom:2                                                     .  .  
chem_comp_plane_atom                                       3  chem_comp_plane_atom:chem_comp_plane:3                                                    .  .  
chem_comp_tor                                              1  chem_comp_tor:chem_comp_atom:1                                                            .  .  
chem_comp_tor                                              2  chem_comp_tor:chem_comp_atom:2                                                            .  .  
chem_comp_tor                                              3  chem_comp_tor:chem_comp_atom:3                                                            .  .  
chem_comp_tor                                              4  chem_comp_tor:chem_comp_atom:4                                                            .  .  
chem_comp_tor_value                                        1  chem_comp_tor_value:chem_comp_atom:1                                                      .  .  
chem_comp_tor_value                                        2  chem_comp_tor_value:chem_comp_tor:2                                                       .  .  
chem_link_angle                                            1  chem_link_angle:chem_link:1                                                               .  .  
chem_link_bond                                             1  chem_link_bond:chem_link:1                                                                .  .  
chem_link_chir                                             1  chem_link_chir:chem_link:1                                                                .  .  
chem_link_chir_atom                                        1  chem_link_chir_atom:chem_link_chir:1                                                      .  .  
chem_link_plane                                            1  chem_link_plane:chem_link:1                                                               .  .  
chem_link_plane_atom                                       1  chem_link_plane_atom:chem_link_plane:1                                                    .  .  
chem_link_tor                                              1  chem_link_tor:chem_link:1                                                                 .  .  
chem_link_tor_value                                        1  chem_link_tor_value:chem_link_tor:1                                                       .  .  
chemical                                                   1  chemical:entry:1                                                                          .  .  
chemical_conn_atom                                         1  chemical_conn_atom:atom_type:1                                                            .  .  
chemical_conn_bond                                         1  chemical_conn_bond:chemical_conn_atom:1                                                   .  .  
chemical_conn_bond                                         2  chemical_conn_bond:chemical_conn_atom:2                                                   .  .  
chemical_formula                                           1  chemical_formula:entry:1                                                                  .  .  
citation_author                                            1  citation_author:citation:1                                                                .  .  
citation_editor                                            1  citation_editor:citation:1                                                                .  .  
computing                                                  1  computing:entry:1                                                                         .  .  
database                                                   1  database:entry:1                                                                          .  .  
database_PDB_matrix                                        1  database_PDB_matrix:entry:1                                                               .  .  
database_PDB_rev_record                                    1  database_PDB_rev_record:database_PDB_rev:1                                                .  .  
diffrn                                                     1  diffrn:exptl_crystal:1                                                                    .  .  
diffrn_detector                                            1  diffrn_detector:diffrn:1                                                                  .  .  
diffrn_measurement                                         1  diffrn_measurement:diffrn:1                                                               .  .  
diffrn_orient_matrix                                       1  diffrn_orient_matrix:diffrn:1                                                             .  .  
diffrn_orient_refln                                        1  diffrn_orient_refln:diffrn:1                                                              .  .  
diffrn_radiation                                           1  diffrn_radiation:diffrn:1                                                                 .  .  
diffrn_radiation                                           2  diffrn_radiation:diffrn_radiation_wavelength:2                                            .  .  
diffrn_refln                                               1  diffrn_refln:diffrn:1                                                                     .  .  
diffrn_refln                                               2  diffrn_refln:diffrn_attenuator:2                                                          .  .  
diffrn_refln                                               3  diffrn_refln:diffrn_radiation_wavelength:3                                                .  .  
diffrn_refln                                               4  diffrn_refln:diffrn_scale_group:4                                                         .  .  
diffrn_refln                                               5  diffrn_refln:diffrn_standard_refln:5                                                      .  .  
diffrn_reflns                                              1  diffrn_reflns:diffrn:1                                                                    .  .  
diffrn_source                                              1  diffrn_source:diffrn:1                                                                    .  .  
diffrn_standard_refln                                      1  diffrn_standard_refln:diffrn:1                                                            .  .  
diffrn_standards                                           1  diffrn_standards:diffrn:1                                                                 .  .  
em_2d_crystal_entity                                       1  em_2d_crystal_entity:em_image_processing:1                                                .  .  
em_2d_projection_selection                                 1  em_2d_projection_selection:entry:1                                                        .  .  
em_3d_crystal_entity                                       1  em_3d_crystal_entity:em_image_processing:1                                                .  .  
em_3d_fitting                                              1  em_3d_fitting:entry:1                                                                     .  .  
em_3d_fitting_list                                         1  em_3d_fitting_list:em_3d_fitting:1                                                        .  .  
em_3d_reconstruction                                       1  em_3d_reconstruction:citation:1                                                           .  .  
em_3d_reconstruction                                       2  em_3d_reconstruction:entry:2                                                              .  .  
em_3d_reconstruction                                       3  em_3d_reconstruction:em_image_processing:3                                                .  .  
em_admin                                                   1  em_admin:entry:1                                                                          .  .  
em_assembly                                                1  em_assembly:entry:1                                                                       .  .  
em_buffer                                                  1  em_buffer:em_specimen:1                                                                   .  .  
em_buffer_component                                        1  em_buffer_component:em_buffer:1                                                           .  .  
em_crystal_formation                                       1  em_crystal_formation:em_specimen:1                                                        .  .  
em_ctf_correction                                          1  em_ctf_correction:em_image_processing:1                                                   .  .  
em_depositor_info                                          1  em_depositor_info:entry:1                                                                 .  .  
em_detector                                                1  em_detector:entry:1                                                                       .  .  
em_diffraction_stats                                       1  em_diffraction_stats:em_image_processing:1                                                .  .  
em_embedding                                               1  em_embedding:em_specimen:1                                                                .  .  
em_entity_assembly_molwt                                   1  em_entity_assembly_molwt:em_entity_assembly:1                                             .  .  
em_entity_assembly_naturalsource                           1  em_entity_assembly_naturalsource:em_entity_assembly:1                                     .  .  
em_entity_assembly_recombinant                             1  em_entity_assembly_recombinant:em_entity_assembly:1                                       .  .  
em_entity_assembly_synthetic                               1  em_entity_assembly_synthetic:em_entity_assembly:1                                         .  .  
em_euler_angle_assignment                                  1  em_euler_angle_assignment:em_image_processing:1                                           .  .  
em_experiment                                              1  em_experiment:entry:1                                                                     .  .  
em_fiducial_markers                                        1  em_fiducial_markers:em_tomography_specimen:1                                              .  .  
em_figure_depositor_info                                   1  em_figure_depositor_info:em_experiment:1                                                  .  .  
em_final_classification                                    1  em_final_classification:em_image_processing:1                                             .  .  
em_focused_ion_beam                                        1  em_focused_ion_beam:em_tomography_specimen:1                                              .  .  
em_grid_pretreatment                                       1  em_grid_pretreatment:em_sample_support:1                                                  .  .  
em_helical_entity                                          1  em_helical_entity:em_image_processing:1                                                   .  .  
em_high_pressure_freezing                                  1  em_high_pressure_freezing:em_tomography_specimen:1                                        .  .  
em_image_processing                                        1  em_image_processing:em_image_recording:1                                                  .  .  
em_image_recording                                         1  em_image_recording:em_imaging:1                                                           .  .  
em_image_scans                                             1  em_image_scans:citation:1                                                                 .  .  
em_image_scans                                             2  em_image_scans:entry:2                                                                    .  .  
em_image_scans                                             3  em_image_scans:em_image_recording:3                                                       .  .  
em_imaging                                                 1  em_imaging:citation:1                                                                     .  .  
em_imaging                                                 2  em_imaging:entry:2                                                                        .  .  
em_imaging                                                 3  em_imaging:em_specimen:3                                                                  .  .  
em_imaging_optics                                          1  em_imaging_optics:em_imaging:1                                                            .  .  
em_layer_lines                                             1  em_layer_lines:em_experiment:1                                                            .  .  
em_layer_lines_depositor_info                              1  em_layer_lines_depositor_info:em_experiment:1                                             .  .  
em_map                                                     1  em_map:entry:1                                                                            .  .  
em_map_depositor_info                                      1  em_map_depositor_info:entry:1                                                             .  .  
em_map_depositor_info                                      2  em_map_depositor_info:em_experiment:2                                                     .  .  
em_motion_correction                                       1  em_motion_correction:em_image_processing:1                                                .  .  
em_particle_selection                                      1  em_particle_selection:em_image_processing:1                                               .  .  
em_sample_preparation                                      1  em_sample_preparation:entry:1                                                             .  .  
em_sample_support                                          1  em_sample_support:citation:1                                                              .  .  
em_sample_support                                          2  em_sample_support:em_specimen:2                                                           .  .  
em_shadowing                                               1  em_shadowing:em_specimen:1                                                                .  .  
em_single_particle_entity                                  1  em_single_particle_entity:em_3d_reconstruction:1                                          .  .  
em_software                                                1  em_software:em_3d_fitting:1                                                               .  .  
em_software                                                2  em_software:em_image_processing:2                                                         .  .  
em_software                                                3  em_software:em_imaging:3                                                                  .  .  
em_specimen                                                1  em_specimen:em_experiment:1                                                               .  .  
em_staining                                                1  em_staining:em_specimen:1                                                                 .  .  
em_start_model                                             1  em_start_model:em_image_processing:1                                                      .  .  
em_structure_factors                                       1  em_structure_factors:em_experiment:1                                                      .  .  
em_structure_factors_depositor_info                        1  em_structure_factors_depositor_info:em_experiment:1                                       .  .  
em_support_film                                            1  em_support_film:em_sample_support:1                                                       .  .  
em_tomography_specimen                                     1  em_tomography_specimen:em_specimen:1                                                      .  .  
em_ultramicrotomy                                          1  em_ultramicrotomy:em_tomography_specimen:1                                                .  .  
em_virus_entity                                            1  em_virus_entity:em_entity_assembly:1                                                      .  .  
em_virus_natural_host                                      1  em_virus_natural_host:em_entity_assembly:1                                                .  .  
em_virus_synthetic                                         1  em_virus_synthetic:em_entity_assembly:1                                                   .  .  
em_virus_shell                                             1  em_virus_shell:em_entity_assembly:1                                                       .  .  
em_vitrification                                           1  em_vitrification:citation:1                                                               .  .  
em_vitrification                                           2  em_vitrification:entry:2                                                                  .  .  
em_vitrification                                           3  em_vitrification:em_specimen:3                                                            .  .  
em_volume_selection                                        1  em_volume_selection:em_image_processing:1                                                 .  .  
entity                                                     1  entity:entity:1                                                                           .  .  
entity_keywords                                            1  entity_keywords:entity:1                                                                  .  .  
entity_link                                                1  entity_link:chem_link:1                                                                   .  .  
entity_link                                                2  entity_link:entity:2                                                                      .  .  
entity_link                                                3  entity_link:entity:3                                                                      .  .  
entity_link                                                4  entity_link:entity_poly_seq:4                                                             .  .  
entity_link                                                5  entity_link:entity_poly_seq:5                                                             .  .  
entity_name_com                                            1  entity_name_com:entity:1                                                                  .  .  
entity_name_sys                                            1  entity_name_sys:entity:1                                                                  .  .  
entity_poly                                                1  entity_poly:entity:1                                                                      .  .  
entity_poly_seq                                            1  entity_poly_seq:chem_comp:1                                                               .  .  
entity_poly_seq                                            2  entity_poly_seq:entity_poly:2                                                             .  .  
entity_src_gen                                             1  entity_src_gen:entity:1                                                                   .  .  
entity_src_gen                                             2  entity_src_gen:pdbx_construct:2                                                           .  .  
entity_src_nat                                             1  entity_src_nat:entity:1                                                                   .  .  
entry_link                                                 1  entry_link:entry:1                                                                        .  .  
exptl                                                      1  exptl:entry:1                                                                             .  .  
exptl_crystal_face                                         1  exptl_crystal_face:exptl_crystal:1                                                        .  .  
exptl_crystal_grow                                         1  exptl_crystal_grow:exptl_crystal:1                                                        .  .  
exptl_crystal_grow_comp                                    1  exptl_crystal_grow_comp:exptl_crystal:1                                                   .  .  
geom                                                       1  geom:entry:1                                                                              .  .  
geom_angle                                                 1  geom_angle:atom_site:1                                                                    .  .  
geom_angle                                                 2  geom_angle:atom_site:2                                                                    .  .  
geom_angle                                                 3  geom_angle:atom_site:3                                                                    .  .  
geom_bond                                                  1  geom_bond:atom_site:1                                                                     .  .  
geom_bond                                                  2  geom_bond:atom_site:2                                                                     .  .  
geom_contact                                               1  geom_contact:atom_site:1                                                                  .  .  
geom_contact                                               2  geom_contact:atom_site:2                                                                  .  .  
geom_hbond                                                 1  geom_hbond:atom_site:1                                                                    .  .  
geom_hbond                                                 2  geom_hbond:atom_site:2                                                                    .  .  
geom_hbond                                                 3  geom_hbond:atom_site:3                                                                    .  .  
geom_torsion                                               1  geom_torsion:atom_site:1                                                                  .  .  
geom_torsion                                               2  geom_torsion:atom_site:2                                                                  .  .  
geom_torsion                                               3  geom_torsion:atom_site:3                                                                  .  .  
geom_torsion                                               4  geom_torsion:atom_site:4                                                                  .  .  
journal                                                    1  journal:entry:1                                                                           .  .  
ndb_struct_conf_na                                         1  ndb_struct_conf_na:entry:1                                                                .  .  
ndb_struct_feature_na                                      1  ndb_struct_feature_na:entry:1                                                             .  .  
ndb_struct_na_base_pair                                    1  ndb_struct_na_base_pair:atom_site:1                                                       .  .  
ndb_struct_na_base_pair                                    2  ndb_struct_na_base_pair:atom_site:2                                                       .  .  
ndb_struct_na_base_pair_step                               1  ndb_struct_na_base_pair_step:atom_site:1                                                  .  .  
ndb_struct_na_base_pair_step                               2  ndb_struct_na_base_pair_step:atom_site:2                                                  .  .  
ndb_struct_na_base_pair_step                               3  ndb_struct_na_base_pair_step:atom_site:3                                                  .  .  
ndb_struct_na_base_pair_step                               4  ndb_struct_na_base_pair_step:atom_site:4                                                  .  .  
pdbx_atom_site_aniso_tls                                   1  pdbx_atom_site_aniso_tls:atom_site:1                                                      .  .  
pdbx_atom_site_aniso_tls                                   2  pdbx_atom_site_aniso_tls:atom_sites_alt:2                                                 .  .  
pdbx_atom_site_aniso_tls                                   3  pdbx_atom_site_aniso_tls:pdbx_refine_tls:3                                                .  .  
pdbx_audit                                                 1  pdbx_audit:audit:1                                                                        .  .  
pdbx_audit                                                 2  pdbx_audit:entry:2                                                                        .  .  
pdbx_audit_revision_category                               1  pdbx_audit_revision_category:pdbx_audit_revision_history:1                                .  .  
pdbx_audit_revision_details                                1  pdbx_audit_revision_details:pdbx_audit_revision_history:1                                 .  .  
pdbx_audit_revision_group                                  1  pdbx_audit_revision_group:pdbx_audit_revision_history:1                                   .  .  
pdbx_audit_revision_item                                   1  pdbx_audit_revision_item:pdbx_audit_revision_history:1                                    .  .  
pdbx_buffer_components                                     1  pdbx_buffer_components:pdbx_buffer:1                                                      .  .  
pdbx_chem_comp_atom_edit                                   1  pdbx_chem_comp_atom_edit:pdbx_chem_comp_import:1                                          .  .  
pdbx_chem_comp_audit                                       1  pdbx_chem_comp_audit:chem_comp:1                                                          .  .  
pdbx_chem_comp_bond_edit                                   1  pdbx_chem_comp_bond_edit:pdbx_chem_comp_import:1                                          .  .  
pdbx_chem_comp_descriptor                                  1  pdbx_chem_comp_descriptor:chem_comp:1                                                     .  .  
pdbx_chem_comp_feature                                     1  pdbx_chem_comp_feature:chem_comp:1                                                        .  .  
pdbx_chem_comp_identifier                                  1  pdbx_chem_comp_identifier:chem_comp:1                                                     .  .  
pdbx_chem_comp_import                                      1  pdbx_chem_comp_import:chem_comp:1                                                         .  .  
pdbx_chem_comp_model_atom                                  1  pdbx_chem_comp_model_atom:pdbx_chem_comp_model:1                                          .  .  
pdbx_chem_comp_model_audit                                 1  pdbx_chem_comp_model_audit:pdbx_chem_comp_model_atom:1                                    .  .  
pdbx_chem_comp_model_bond                                  1  pdbx_chem_comp_model_bond:pdbx_chem_comp_model_atom:1                                     .  .  
pdbx_chem_comp_model_descriptor                            1  pdbx_chem_comp_model_descriptor:pdbx_chem_comp_model:1                                    .  .  
pdbx_chem_comp_model_feature                               1  pdbx_chem_comp_model_feature:pdbx_chem_comp_model:1                                       .  .  
pdbx_chem_comp_model_reference                             1  pdbx_chem_comp_model_reference:pdbx_chem_comp_model:1                                     .  .  
pdbx_construct                                             1  pdbx_construct:entity:1                                                                   .  .  
pdbx_construct                                             2  pdbx_construct:entry:2                                                                    .  .  
pdbx_construct                                             3  pdbx_construct:pdbx_robot_system:3                                                        .  .  
pdbx_construct_feature                                     1  pdbx_construct_feature:entry:1                                                            .  .  
pdbx_construct_feature                                     2  pdbx_construct_feature:pdbx_construct:2                                                   .  .  
pdbx_coordinate_model                                      1  pdbx_coordinate_model:struct_asym:1                                                       .  .  
pdbx_database_doi                                          1  pdbx_database_doi:database_2:1                                                            .  .  
pdbx_database_message                                      1  pdbx_database_message:entry:1                                                             .  .  
pdbx_database_proc                                         1  pdbx_database_proc:entry:1                                                                .  .  
pdbx_database_status                                       1  pdbx_database_status:entry:1                                                              .  .  
pdbx_database_status_history                               1  pdbx_database_status_history:entry:1                                                      .  .  
pdbx_deposit_group_index                                   1  pdbx_deposit_group_index:pdbx_deposit_group:1                                             .  .  
pdbx_diffrn_reflns_shell                                   1  pdbx_diffrn_reflns_shell:diffrn:1                                                         .  .  
pdbx_domain_range                                          1  pdbx_domain_range:atom_site:1                                                             .  .  
pdbx_domain_range                                          2  pdbx_domain_range:atom_site:2                                                             .  .  
pdbx_domain_range                                          3  pdbx_domain_range:pdbx_domain:3                                                           .  .  
pdbx_entity_assembly                                       1  pdbx_entity_assembly:entity:1                                                             .  .  
pdbx_entity_assembly                                       2  pdbx_entity_assembly:struct_biol:2                                                        .  .  
pdbx_entity_instance_feature                               1  pdbx_entity_instance_feature:atom_site:1                                                  ,  ,  
pdbx_entity_name                                           1  pdbx_entity_name:entity:1                                                                 .  .  
pdbx_entity_nonpoly                                        1  pdbx_entity_nonpoly:chem_comp:1                                                           .  .  
pdbx_entity_nonpoly                                        2  pdbx_entity_nonpoly:entity:2                                                              .  .  
pdbx_entity_nonpoly                                        3  pdbx_entity_nonpoly:pdbx_nonpoly_scheme:3                                                 .  .  
pdbx_entity_prod_protocol                                  1  pdbx_entity_prod_protocol:entity:1                                                        .  .  
pdbx_entity_prod_protocol                                  2  pdbx_entity_prod_protocol:entry:2                                                         .  .  
pdbx_entity_src_gen_character                              1  pdbx_entity_src_gen_character:entity:1                                                    .  .  
pdbx_entity_src_gen_character                              2  pdbx_entity_src_gen_character:entry:2                                                     .  .  
pdbx_entity_src_gen_character                              3  pdbx_entity_src_gen_character:pdbx_robot_system:3                                         .  .  
pdbx_entity_src_gen_chrom                                  1  pdbx_entity_src_gen_chrom:entity:1                                                        .  .  
pdbx_entity_src_gen_chrom                                  2  pdbx_entity_src_gen_chrom:entry:2                                                         .  .  
pdbx_entity_src_gen_chrom                                  3  pdbx_entity_src_gen_chrom:pdbx_buffer:3                                                   .  .  
pdbx_entity_src_gen_chrom                                  4  pdbx_entity_src_gen_chrom:pdbx_buffer:4                                                   .  .  
pdbx_entity_src_gen_chrom                                  5  pdbx_entity_src_gen_chrom:pdbx_construct:5                                                .  .  
pdbx_entity_src_gen_chrom                                  6  pdbx_entity_src_gen_chrom:pdbx_robot_system:6                                             .  .  
pdbx_entity_src_gen_clone                                  1  pdbx_entity_src_gen_clone:entity:1                                                        .  .  
pdbx_entity_src_gen_clone                                  2  pdbx_entity_src_gen_clone:entry:2                                                         .  .  
pdbx_entity_src_gen_clone                                  3  pdbx_entity_src_gen_clone:pdbx_construct:3                                                .  .  
pdbx_entity_src_gen_clone                                  4  pdbx_entity_src_gen_clone:pdbx_robot_system:4                                             .  .  
pdbx_entity_src_gen_clone_ligation                         1  pdbx_entity_src_gen_clone_ligation:pdbx_entity_src_gen_clone:1                            .  .  
pdbx_entity_src_gen_clone_recombination                    1  pdbx_entity_src_gen_clone_recombination:pdbx_entity_src_gen_clone:1                       .  .  
pdbx_entity_src_gen_express                                1  pdbx_entity_src_gen_express:entity:1                                                      .  .  
pdbx_entity_src_gen_express                                2  pdbx_entity_src_gen_express:entry:2                                                       .  .  
pdbx_entity_src_gen_express                                3  pdbx_entity_src_gen_express:pdbx_construct:3                                              .  .  
pdbx_entity_src_gen_express                                4  pdbx_entity_src_gen_express:pdbx_construct:4                                              .  .  
pdbx_entity_src_gen_express                                5  pdbx_entity_src_gen_express:pdbx_robot_system:5                                           .  .  
pdbx_entity_src_gen_express_timepoint                      1  pdbx_entity_src_gen_express_timepoint:pdbx_entity_src_gen_express:1                       .  .  
pdbx_entity_src_gen_fract                                  1  pdbx_entity_src_gen_fract:entity:1                                                        .  .  
pdbx_entity_src_gen_fract                                  2  pdbx_entity_src_gen_fract:entry:2                                                         .  .  
pdbx_entity_src_gen_fract                                  3  pdbx_entity_src_gen_fract:pdbx_construct:3                                                .  .  
pdbx_entity_src_gen_fract                                  4  pdbx_entity_src_gen_fract:pdbx_robot_system:4                                             .  .  
pdbx_entity_src_gen_lysis                                  1  pdbx_entity_src_gen_lysis:entity:1                                                        .  .  
pdbx_entity_src_gen_lysis                                  2  pdbx_entity_src_gen_lysis:entry:2                                                         .  .  
pdbx_entity_src_gen_lysis                                  3  pdbx_entity_src_gen_lysis:pdbx_buffer:3                                                   .  .  
pdbx_entity_src_gen_lysis                                  4  pdbx_entity_src_gen_lysis:pdbx_construct:4                                                .  .  
pdbx_entity_src_gen_lysis                                  5  pdbx_entity_src_gen_lysis:pdbx_robot_system:5                                             .  .  
pdbx_entity_src_gen_prod_digest                            1  pdbx_entity_src_gen_prod_digest:entity:1                                                  .  .  
pdbx_entity_src_gen_prod_digest                            2  pdbx_entity_src_gen_prod_digest:entry:2                                                   .  .  
pdbx_entity_src_gen_prod_digest                            3  pdbx_entity_src_gen_prod_digest:pdbx_construct:3                                          .  .  
pdbx_entity_src_gen_prod_digest                            4  pdbx_entity_src_gen_prod_digest:pdbx_robot_system:4                                       .  .  
pdbx_entity_src_gen_prod_other                             1  pdbx_entity_src_gen_prod_other:entity:1                                                   .  .  
pdbx_entity_src_gen_prod_other                             2  pdbx_entity_src_gen_prod_other:entry:2                                                    .  .  
pdbx_entity_src_gen_prod_other                             3  pdbx_entity_src_gen_prod_other:pdbx_construct:3                                           .  .  
pdbx_entity_src_gen_prod_other                             4  pdbx_entity_src_gen_prod_other:pdbx_robot_system:4                                        .  .  
pdbx_entity_src_gen_prod_other_parameter                   1  pdbx_entity_src_gen_prod_other_parameter:pdbx_entity_src_gen_prod_other:1                 .  .  
pdbx_entity_src_gen_prod_pcr                               1  pdbx_entity_src_gen_prod_pcr:entity:1                                                     .  .  
pdbx_entity_src_gen_prod_pcr                               2  pdbx_entity_src_gen_prod_pcr:entry:2                                                      .  .  
pdbx_entity_src_gen_prod_pcr                               3  pdbx_entity_src_gen_prod_pcr:pdbx_construct:3                                             .  .  
pdbx_entity_src_gen_prod_pcr                               4  pdbx_entity_src_gen_prod_pcr:pdbx_construct:4                                             .  .  
pdbx_entity_src_gen_prod_pcr                               5  pdbx_entity_src_gen_prod_pcr:pdbx_construct:5                                             .  .  
pdbx_entity_src_gen_prod_pcr                               6  pdbx_entity_src_gen_prod_pcr:pdbx_robot_system:6                                          .  .  
pdbx_entity_src_gen_proteolysis                            1  pdbx_entity_src_gen_proteolysis:entity:1                                                  .  .  
pdbx_entity_src_gen_proteolysis                            2  pdbx_entity_src_gen_proteolysis:entry:2                                                   .  .  
pdbx_entity_src_gen_proteolysis                            3  pdbx_entity_src_gen_proteolysis:pdbx_buffer:3                                             .  .  
pdbx_entity_src_gen_proteolysis                            4  pdbx_entity_src_gen_proteolysis:pdbx_construct:4                                          .  .  
pdbx_entity_src_gen_proteolysis                            5  pdbx_entity_src_gen_proteolysis:pdbx_robot_system:5                                       .  .  
pdbx_entity_src_gen_pure                                   1  pdbx_entity_src_gen_pure:entity:1                                                         .  .  
pdbx_entity_src_gen_pure                                   2  pdbx_entity_src_gen_pure:entry:2                                                          .  .  
pdbx_entity_src_gen_pure                                   3  pdbx_entity_src_gen_pure:pdbx_buffer:3                                                    .  .  
pdbx_entity_src_gen_pure                                   4  pdbx_entity_src_gen_pure:pdbx_robot_system:4                                              .  .  
pdbx_entity_src_gen_refold                                 1  pdbx_entity_src_gen_refold:entity:1                                                       .  .  
pdbx_entity_src_gen_refold                                 2  pdbx_entity_src_gen_refold:entry:2                                                        .  .  
pdbx_entity_src_gen_refold                                 3  pdbx_entity_src_gen_refold:pdbx_buffer:3                                                  .  .  
pdbx_entity_src_gen_refold                                 4  pdbx_entity_src_gen_refold:pdbx_buffer:4                                                  .  .  
pdbx_entity_src_gen_refold                                 5  pdbx_entity_src_gen_refold:pdbx_buffer:5                                                  .  .  
pdbx_entity_src_gen_refold                                 6  pdbx_entity_src_gen_refold:pdbx_construct:6                                               .  .  
pdbx_entity_src_gen_refold                                 7  pdbx_entity_src_gen_refold:pdbx_robot_system:7                                            .  .  
pdbx_entity_src_syn                                        1  pdbx_entity_src_syn:entity:1                                                              .  .  
pdbx_entry_details                                         1  pdbx_entry_details:entry:1                                                                .  .  
pdbx_exptl_crystal_cryo_treatment                          1  pdbx_exptl_crystal_cryo_treatment:exptl_crystal:1                                         .  .  
pdbx_exptl_crystal_grow_comp                               1  pdbx_exptl_crystal_grow_comp:exptl_crystal:1                                              .  .  
pdbx_exptl_crystal_grow_comp                               2  pdbx_exptl_crystal_grow_comp:pdbx_exptl_crystal_grow_sol:2                                .  .  
pdbx_exptl_crystal_grow_sol                                1  pdbx_exptl_crystal_grow_sol:exptl_crystal:1                                               .  .  
pdbx_exptl_pd                                              1  pdbx_exptl_pd:entry:1                                                                     .  .  
pdbx_feature_assembly                                      1  pdbx_feature_assembly:citation:1                                                          .  .  
pdbx_feature_assembly                                      2  pdbx_feature_assembly:software:2                                                          .  .  
pdbx_feature_assembly                                      3  pdbx_feature_assembly:struct_biol:3                                                       .  .  
pdbx_feature_domain                                        1  pdbx_feature_domain:citation:1                                                            .  .  
pdbx_feature_domain                                        2  pdbx_feature_domain:pdbx_domain:2                                                         .  .  
pdbx_feature_domain                                        3  pdbx_feature_domain:software:3                                                            .  .  
pdbx_feature_entry                                         1  pdbx_feature_entry:citation:1                                                             .  .  
pdbx_feature_entry                                         2  pdbx_feature_entry:software:2                                                             .  .  
pdbx_feature_monomer                                       1  pdbx_feature_monomer:atom_site:1                                                          .  .  
pdbx_feature_monomer                                       2  pdbx_feature_monomer:citation:2                                                           .  .  
pdbx_feature_monomer                                       3  pdbx_feature_monomer:software:3                                                           .  .  
pdbx_feature_sequence_range                                1  pdbx_feature_sequence_range:citation:1                                                    .  .  
pdbx_feature_sequence_range                                2  pdbx_feature_sequence_range:pdbx_sequence_range:2                                         .  .  
pdbx_feature_sequence_range                                3  pdbx_feature_sequence_range:software:3                                                    .  .  
pdbx_helical_symmetry                                      1  pdbx_helical_symmetry:entry:1                                                             .  .  
pdbx_nmr_constraints                                       1  pdbx_nmr_constraints:entry:1                                                              .  .  
pdbx_nmr_details                                           1  pdbx_nmr_details:entry:1                                                                  .  .  
pdbx_nmr_ensemble                                          1  pdbx_nmr_ensemble:entry:1                                                                 .  .  
pdbx_nmr_ensemble_rms                                      1  pdbx_nmr_ensemble_rms:entry:1                                                             .  .  
pdbx_nmr_force_constants                                   1  pdbx_nmr_force_constants:entry:1                                                          .  .  
pdbx_nmr_refine                                            1  pdbx_nmr_refine:entry:1                                                                   .  .  
pdbx_nmr_representative                                    1  pdbx_nmr_representative:entry:1                                                           .  .  
pdbx_nonpoly_scheme                                        1  pdbx_nonpoly_scheme:atom_site:1                                                           .  .  
pdbx_nonpoly_scheme                                        2  pdbx_nonpoly_scheme:struct_asym:2                                                         .  .  
pdbx_phasing_MR                                            1  pdbx_phasing_MR:phasing_set:1                                                             .  .  
pdbx_point_symmetry                                        1  pdbx_point_symmetry:entry:1                                                               .  .  
pdbx_poly_seq_scheme                                       1  pdbx_poly_seq_scheme:entity_poly_seq:1                                                    .  .  
pdbx_poly_seq_scheme                                       2  pdbx_poly_seq_scheme:struct_asym:2                                                        .  .  
pdbx_prerelease_seq                                        1  pdbx_prerelease_seq:entity:1                                                              .  .  
pdbx_refine                                                1  pdbx_refine:entry:1                                                                       .  .  
pdbx_refine                                                2  pdbx_refine:refine:2                                                                      .  .  
pdbx_refine_aux_file                                       1  pdbx_refine_aux_file:refine:1                                                             .  .  
pdbx_refine_component                                      1  pdbx_refine_component:atom_site:1                                                         .  .  
pdbx_refine_tls                                            1  pdbx_refine_tls:refine:1                                                                  .  .  
pdbx_refine_tls_group                                      1  pdbx_refine_tls_group:pdbx_refine_tls:1                                                   .  .  
pdbx_refine_tls_group                                      2  pdbx_refine_tls_group:refine:2                                                            .  .  
pdbx_refine_tls_group                                      3  pdbx_refine_tls_group:struct_asym:3                                                       .  .  
pdbx_refine_tls_group                                      4  pdbx_refine_tls_group:struct_asym:4                                                       .  .  
pdbx_sequence_range                                        1  pdbx_sequence_range:atom_site:1                                                           .  .  
pdbx_sequence_range                                        2  pdbx_sequence_range:atom_site:2                                                           .  .  
pdbx_soln_scatter                                          1  pdbx_soln_scatter:entry:1                                                                 .  .  
pdbx_soln_scatter_model                                    1  pdbx_soln_scatter_model:pdbx_soln_scatter:1                                               .  .  
pdbx_struct_assembly_auth_classification                   1  pdbx_struct_asssembly_auth_classification:pdbx_struct_assembly:1                          .  .  
pdbx_struct_assembly_auth_evidence                         1  pdbx_struct_asssembly_auth_evidence:pdbx_struct_assembly:1                                .  .  
pdbx_struct_assembly_auth_evidence_depositor_info          1  pdbx_struct_asssembly_auth_evidence_depositor_info:pdbx_struct_assembly_depositor_info:1  .  .  
pdbx_struct_assembly_gen                                   1  pdbx_struct_assembly_gen:pdbx_struct_assembly:1                                           .  .  
pdbx_struct_assembly_gen_depositor_info                    1  pdbx_struct_assembly_gen_depositor_info:pdbx_struct_assembly_depositor_info:1             .  .  
pdbx_struct_asym_gen                                       1  pdbx_struct_asym_gen:pdbx_struct_entity_inst:1                                            .  .  
pdbx_struct_asym_gen                                       2  pdbx_struct_asym_gen:struct_asym:2                                                        .  .  
pdbx_struct_chem_comp_diagnostics                          1  pdbx_struct_chem_comp_diagnostics:atom_site:1                                             .  .  
pdbx_struct_chem_comp_feature                              1  pdbx_struct_chem_comp_feature:atom_site:1                                                 .  .  
pdbx_struct_conn_angle                                     1  pdbx_struct_conn_angle:atom_site:1                                                        .  .  
pdbx_struct_conn_angle                                     2  pdbx_struct_conn_angle:atom_site:2                                                        .  .  
pdbx_struct_conn_angle                                     3  pdbx_struct_conn_angle:atom_site:3                                                        .  .  
pdbx_struct_entity_inst                                    1  pdbx_struct_entity_inst:entity:1                                                          .  .  
pdbx_struct_mod_residue                                    1  pdbx_struct_mod_residue:atom_site:1                                                       .  .  
pdbx_struct_msym_gen                                       1  pdbx_struct_msym_gen:pdbx_struct_entity_inst:1                                            .  .  
pdbx_struct_ref_seq_deletion                               1  pdbx_struct_ref_seq_deletion:pdbx_poly_seq_scheme:1                                       .  .  
pdbx_struct_ref_seq_feature_prop                           1  pdbx_struct_ref_seq_feature_prop:pdbx_struct_ref_seq_feature:1                            .  .  
pdbx_struct_ref_seq_insertion                              1  pdbx_struct_ref_seq_insertion:pdbx_poly_seq_scheme:1                                      .  .  
pdbx_struct_sheet_hbond                                    1  pdbx_struct_sheet_hbond:atom_site:1                                                       .  .  
pdbx_struct_sheet_hbond                                    2  pdbx_struct_sheet_hbond:atom_site:2                                                       .  .  
pdbx_struct_sheet_hbond                                    3  pdbx_struct_sheet_hbond:struct_sheet:3                                                    .  .  
pdbx_struct_sheet_hbond                                    4  pdbx_struct_sheet_hbond:struct_sheet_range:4                                              .  .  
pdbx_struct_sheet_hbond                                    5  pdbx_struct_sheet_hbond:struct_sheet_range:5                                              .  .  
pdbx_unobs_or_zero_occ_atoms                               1  pdbx_unobs_or_zero_occ_atoms:atom_site:1                                                  .  .  
pdbx_unobs_or_zero_occ_atoms                               2  pdbx_unobs_or_zero_occ_atoms:chem_comp:2                                                  .  .  
pdbx_unobs_or_zero_occ_atoms                               3  pdbx_unobs_or_zero_occ_atoms:chem_comp:3                                                  .  .  
pdbx_unobs_or_zero_occ_atoms                               4  pdbx_unobs_or_zero_occ_atoms:struct_asym:4                                                .  .  
pdbx_unobs_or_zero_occ_residues                            1  pdbx_unobs_or_zero_occ_residues:atom_site:1                                               .  .  
pdbx_unobs_or_zero_occ_residues                            2  pdbx_unobs_or_zero_occ_residues:chem_comp:2                                               .  .  
pdbx_unobs_or_zero_occ_residues                            3  pdbx_unobs_or_zero_occ_residues:chem_comp:3                                               .  .  
pdbx_unobs_or_zero_occ_residues                            4  pdbx_unobs_or_zero_occ_residues:struct_asym:4                                             .  .  
pdbx_validate_chiral                                       1  pdbx_validate_chiral:atom_site:1                                                          .  .  
pdbx_validate_close_contact                                1  pdbx_validate_close_contact:atom_site:1                                                   .  .  
pdbx_validate_close_contact                                2  pdbx_validate_close_contact:atom_site:2                                                   .  .  
pdbx_validate_polymer_linkage                              1  pdbx_validate_polymer_linkage:atom_site:1                                                 .  .  
pdbx_validate_polymer_linkage                              2  pdbx_validate_polymer_linkage:atom_site:2                                                 .  .  
pdbx_validate_main_chain_plane                             1  pdbx_validate_main_chain_plane:atom_site:1                                                .  .  
pdbx_validate_peptide_omega                                1  pdbx_validate_peptide_omega:atom_site:1                                                   .  .  
pdbx_validate_peptide_omega                                2  pdbx_validate_peptide_omega:atom_site:2                                                   .  .  
pdbx_validate_planes                                       1  pdbx_validate_planes:atom_site:1                                                          .  .  
pdbx_validate_planes_atom                                  1  pdbx_validate_planes_atom:atom_site:1                                                     .  .  
pdbx_validate_planes_atom                                  2  pdbx_validate_planes_atom:pdbx_validate_planes:2                                          .  .  
pdbx_validate_rmsd_angle                                   1  pdbx_validate_rmsd_angle:atom_site:1                                                      .  .  
pdbx_validate_rmsd_angle                                   2  pdbx_validate_rmsd_angle:atom_site:2                                                      .  .  
pdbx_validate_rmsd_angle                                   3  pdbx_validate_rmsd_angle:atom_site:3                                                      .  .  
pdbx_validate_rmsd_bond                                    1  pdbx_validate_rmsd_bond:atom_site:1                                                       .  .  
pdbx_validate_rmsd_bond                                    2  pdbx_validate_rmsd_bond:atom_site:2                                                       .  .  
pdbx_validate_symm_contact                                 1  pdbx_validate_symm_contact:atom_site:1                                                    .  .  
pdbx_validate_symm_contact                                 2  pdbx_validate_symm_contact:atom_site:2                                                    .  .  
pdbx_validate_torsion                                      1  pdbx_validate_torsion:atom_site:1                                                         .  .  
pdbx_version                                               1  pdbx_version:entry:1                                                                      .  .  
pdbx_xplor_file                                            1  pdbx_xplor_file:refine:1                                                                  .  .  
phasing_MAD                                                1  phasing_MAD:entry:1                                                                       .  .  
phasing_MAD_clust                                          1  phasing_MAD_clust:phasing_MAD_expt:1                                                      .  .  
phasing_MAD_ratio                                          1  phasing_MAD_ratio:phasing_MAD_clust:1                                                     .  .  
phasing_MAD_ratio                                          2  phasing_MAD_ratio:phasing_MAD_expt:2                                                      .  .  
phasing_MAD_ratio                                          3  phasing_MAD_ratio:phasing_MAD_set:3                                                       .  .  
phasing_MAD_ratio                                          4  phasing_MAD_ratio:phasing_MAD_set:4                                                       .  .  
phasing_MAD_set                                            1  phasing_MAD_set:phasing_MAD_clust:1                                                       .  .  
phasing_MAD_set                                            2  phasing_MAD_set:phasing_MAD_expt:2                                                        .  .  
phasing_MAD_set                                            3  phasing_MAD_set:phasing_set:3                                                             .  .  
phasing_MIR                                                1  phasing_MIR:entry:1                                                                       .  .  
phasing_MIR_der                                            1  phasing_MIR_der:phasing_set:1                                                             .  .  
phasing_MIR_der                                            2  phasing_MIR_der:phasing_set:2                                                             .  .  
phasing_MIR_der_refln                                      1  phasing_MIR_der_refln:phasing_MIR_der:1                                                   .  .  
phasing_MIR_der_refln                                      2  phasing_MIR_der_refln:phasing_set:2                                                       .  .  
phasing_MIR_der_shell                                      1  phasing_MIR_der_shell:phasing_MIR_der:1                                                   .  .  
phasing_MIR_der_site                                       1  phasing_MIR_der_site:phasing_MIR_der:1                                                    .  .  
phasing_averaging                                          1  phasing_averaging:entry:1                                                                 .  .  
phasing_isomorphous                                        1  phasing_isomorphous:entry:1                                                               .  .  
phasing_set_refln                                          1  phasing_set_refln:phasing_set:1                                                           .  .  
publ                                                       1  publ:entry:1                                                                              .  .  
publ_manuscript_incl                                       1  publ_manuscript_incl:entry:1                                                              .  .  
refine                                                     1  refine:entry:1                                                                            .  .  
refine_B_iso                                               1  refine_B_iso:refine:1                                                                     .  .  
refine_analyze                                             1  refine_analyze:entry:1                                                                    .  .  
refine_analyze                                             2  refine_analyze:refine:2                                                                   .  .  
refine_funct_minimized                                     1  refine_funct_minimized:refine:1                                                           .  .  
refine_ls_restr                                            1  refine_ls_restr:refine:1                                                                  .  .  
refine_ls_restr_ncs                                        1  refine_ls_restr_ncs:refine:1                                                              .  .  
refine_ls_restr_ncs                                        2  refine_ls_restr_ncs:struct_asym:2                                                         .  .  
refine_ls_restr_ncs                                        3  refine_ls_restr_ncs:struct_ncs_dom:3                                                      .  .  
refine_ls_restr_ncs                                        4  refine_ls_restr_ncs:atom_site:4                                                           .  .  
refine_ls_restr_type                                       1  refine_ls_restr_type:refine_ls_restr:1                                                    .  .  
refine_ls_shell                                            1  refine_ls_shell:refine:1                                                                  .  .  
refine_occupancy                                           1  refine_occupancy:refine:1                                                                 .  .  
refln                                                      1  refln:diffrn_radiation_wavelength:1                                                       .  .  
refln                                                      2  refln:exptl_crystal:2                                                                     .  .  
refln                                                      3  refln:reflns_scale:3                                                                      .  .  
refln                                                      4  refln:diffrn:4                                                                            .  .  
reflns                                                     1  reflns:entry:1                                                                            .  .  
software                                                   1  software:citation:1                                                                       .  .  
struct                                                     1  struct:entry:1                                                                            .  .  
struct_asym                                                1  struct_asym:entity:1                                                                      .  .  
struct_biol                                                1  struct_biol:struct_biol:1                                                                 .  .  
struct_biol_gen                                            1  struct_biol_gen:struct_asym:1                                                             .  .  
struct_biol_gen                                            2  struct_biol_gen:struct_biol:2                                                             .  .  
struct_biol_keywords                                       1  struct_biol_keywords:struct_biol:1                                                        .  .  
struct_biol_view                                           1  struct_biol_view:struct_biol:1                                                            .  .  
struct_conf                                                1  struct_conf:atom_site:1                                                                   .  .  
struct_conf                                                2  struct_conf:atom_site:2                                                                   .  .  
struct_conf                                                3  struct_conf:struct_conf_type:3                                                            .  .  
struct_conn                                                1  struct_conn:atom_site:1                                                                   .  .  
struct_conn                                                2  struct_conn:atom_site:2                                                                   .  .  
struct_conn                                                3  struct_conn:atom_site:3                                                                   .  .  
struct_conn                                                4  struct_conn:atom_site:4                                                                   .  .  
struct_keywords                                            1  struct_keywords:entry:1                                                                   .  .  
struct_mon_details                                         1  struct_mon_details:entry:1                                                                .  .  
struct_mon_nucl                                            1  struct_mon_nucl:atom_site:1                                                               .  .  
struct_mon_prot                                            1  struct_mon_prot:atom_site:1                                                               .  .  
struct_mon_prot_cis                                        1  struct_mon_prot_cis:atom_site:1                                                           .  .  
struct_mon_prot_cis                                        2  struct_mon_prot_cis:atom_site:2                                                           .  .  
struct_ncs_dom                                             1  struct_ncs_dom:struct_ncs_ens:1                                                           .  .  
struct_ncs_dom_lim                                         1  struct_ncs_dom_lim:struct_asym:1                                                          .  .  
struct_ncs_dom_lim                                         2  struct_ncs_dom_lim:struct_asym:2                                                          .  .  
struct_ncs_dom_lim                                         3  struct_ncs_dom_lim:struct_ncs_dom:3                                                       .  .  
struct_ncs_ens_gen                                         1  struct_ncs_ens_gen:struct_ncs_dom:1                                                       .  .  
struct_ncs_ens_gen                                         2  struct_ncs_ens_gen:struct_ncs_dom:2                                                       .  .  
struct_ncs_ens_gen                                         3  struct_ncs_ens_gen:struct_ncs_ens:3                                                       .  .  
struct_ncs_ens_gen                                         4  struct_ncs_ens_gen:struct_ncs_oper:4                                                      .  .  
struct_ref                                                 1  struct_ref:entity:1                                                                       .  .  
struct_ref                                                 2  struct_ref:struct_biol:2                                                                  .  .  
struct_ref_seq                                             1  struct_ref_seq:entity_poly_seq:1                                                          .  .  
struct_ref_seq                                             2  struct_ref_seq:entity_poly_seq:2                                                          .  .  
struct_ref_seq_dif                                         2  struct_ref_seq_dif:entity_poly_seq:2                                                      .  .  
struct_ref_seq_dif                                         3  struct_ref_seq_dif:pdbx_poly_seq_scheme:3                                                 .  .  
struct_ref_seq_dif                                         4  struct_ref_seq_dif:struct_ref_seq:4                                                       .  .  
struct_sheet_hbond                                         1  struct_sheet_hbond:atom_site:1                                                            .  .  
struct_sheet_hbond                                         2  struct_sheet_hbond:atom_site:2                                                            .  .  
struct_sheet_hbond                                         3  struct_sheet_hbond:atom_site:3                                                            .  .  
struct_sheet_hbond                                         4  struct_sheet_hbond:atom_site:4                                                            .  .  
struct_sheet_hbond                                         5  struct_sheet_hbond:struct_sheet:5                                                         .  .  
struct_sheet_hbond                                         6  struct_sheet_hbond:struct_sheet_range:6                                                   .  .  
struct_sheet_hbond                                         7  struct_sheet_hbond:struct_sheet_range:7                                                   .  .  
struct_sheet_order                                         1  struct_sheet_order:struct_sheet:1                                                         .  .  
struct_sheet_order                                         2  struct_sheet_order:struct_sheet_range:2                                                   .  .  
struct_sheet_order                                         3  struct_sheet_order:struct_sheet_range:3                                                   .  .  
struct_sheet_range                                         1  struct_sheet_range:atom_site:1                                                            .  .  
struct_sheet_range                                         2  struct_sheet_range:atom_site:2                                                            .  .  
struct_sheet_range                                         3  struct_sheet_range:struct_sheet:3                                                         .  .  
struct_sheet_topology                                      1  struct_sheet_topology:struct_sheet:1                                                      .  .  
struct_sheet_topology                                      2  struct_sheet_topology:struct_sheet_range:2                                                .  .  
struct_sheet_topology                                      3  struct_sheet_topology:struct_sheet_range:3                                                .  .  
struct_site_gen                                            1  struct_site_gen:atom_site:1                                                               .  .  
struct_site_gen                                            2  struct_site_gen:struct_site:2                                                             .  .  
struct_site_keywords                                       1  struct_site_keywords:struct_site:1                                                        .  .  
struct_site_view                                           1  struct_site_view:struct_site:1                                                            .  .  
symmetry                                                   1  symmetry:entry:1                                                                          .  .  
pdbx_remediation_atom_site_mapping                         1  pdbx_remediation_atom_site_mapping:atom_site:1                                            .  .  
pdbx_remediation_atom_site_mapping                         2  pdbx_remediation_atom_site_mapping:atom_site:2                                            .  .  
pdbx_chem_comp_atom_feature                                1  pdbx_chem_comp_atom_feature:chem_comp_atom:1                                              .  .  
pdbx_struct_group_components                               1  pdbx_struct_group_components:pdbx_struct_group_list:1                                     .  .  
pdbx_struct_group_components                               2  pdbx_struct_group_components:atom_site:2                                                  .  .  
pdbx_struct_group_component_range                          1  pdbx_struct_group_component_range:pdbx_struct_group_list:1                                .  .  
pdbx_struct_group_component_range                          2  pdbx_struct_group_component_range:atom_site:2                                             .  .  
pdbx_struct_group_component_range                          3  pdbx_struct_group_component_range:atom_site:3                                             .  .  
pdbx_nmr_computing                                         1  pdbx_nmr_computing:entry:1                                                                .  .  
pdbx_atlas                                                 1  pdbx_atlas:entry:1                                                                        .  .  
pdbx_chem_comp_nonstandard                                 1  pdbx_chem_comp_nonstandard:chem_comp:1                                                    .  .  
pdbx_coord                                                 1  pdbx_coord:entry:1                                                                        .  .  
pdbx_database_PDB_master                                   1  pdbx_database_PDB_master:entry:1                                                          .  .  
pdbx_entity_func_bind_mode                                 1  pdbx_entity_func_bind_mode:entity:1                                                       .  .  
pdbx_entity_func_enzyme                                    1  pdbx_entity_func_enzyme:pdbx_entity_func_bind_mode:1                                      .  .  
pdbx_entity_func_other                                     1  pdbx_entity_func_other:pdbx_entity_func_bind_mode:1                                       .  .  
pdbx_entity_func_regulatory                                1  pdbx_entity_func_regulatory:pdbx_entity_func_bind_mode:1                                  .  .  
pdbx_entity_func_structural                                1  pdbx_entity_func_structural:pdbx_entity_func_bind_mode:1                                  .  .  
pdbx_entity_poly_domain                                    1  pdbx_entity_poly_domain:entity:1                                                          .  .  
pdbx_entity_poly_domain                                    2  pdbx_entity_poly_domain:entity_poly_seq:2                                                 .  .  
pdbx_entity_poly_domain                                    3  pdbx_entity_poly_domain:entity_poly_seq:3                                                 .  .  
pdbx_entity_poly_na_nonstandard                            1  pdbx_entity_poly_na_nonstandard:entity:1                                                  .  .  
pdbx_entity_poly_na_type                                   1  pdbx_entity_poly_na_type:entity:1                                                         .  .  
pdbx_entity_poly_protein_class                             1  pdbx_entity_poly_protein_class:entity:1                                                   .  .  
pdbx_na_struct_keywds                                      1  pdbx_na_struct_keywds:entry:1                                                             .  .  
pdbx_rms_devs_cov_by_monomer                               1  pdbx_rms_devs_cov_by_monomer:atom_site:1                                                  .  .  
pdbx_rms_devs_covalent                                     1  pdbx_rms_devs_covalent:entry:1                                                            .  .  
pdbx_sequence_pattern                                      1  pdbx_sequence_pattern:atom_site:1                                                         .  .  
pdbx_stereochemistry                                       1  pdbx_stereochemistry:atom_site:1                                                          .  .  
pdbx_stereochemistry                                       2  pdbx_stereochemistry:atom_site:2                                                          .  .  
pdbx_stereochemistry                                       3  pdbx_stereochemistry:atom_site:3                                                          .  .  
pdbx_stereochemistry                                       4  pdbx_stereochemistry:atom_site:4                                                          .  .  
pdbx_struct_biol_func                                      1  pdbx_struct_biol_func:struct_biol:1                                                       .  .  
pdbx_sugar_phosphate_geometry                              1  pdbx_sugar_phosphate_geometry:atom_site:1                                                 .  .  
pdbx_sugar_phosphate_geometry                              2  pdbx_sugar_phosphate_geometry:atom_site:2                                                 .  .  
pdbx_sugar_phosphate_geometry                              3  pdbx_sugar_phosphate_geometry:atom_site:3                                                 .  .  
pdbx_summary_flags                                         1  pdbx_summary_flags:entry:1                                                                .  .  
pdbx_view_category                                         1  pdbx_view_category:pdbx_view_category_group:1                                             .  .  
pdbx_view_item                                             1  pdbx_view_item:pdbx_view_category:1                                                       .  .  
pdbx_virtual_angle                                         1  pdbx_virtual_angle:atom_site:1                                                            .  .  
pdbx_virtual_bond                                          1  pdbx_virtual_bond:atom_site:1                                                             .  .  
pdbx_virtual_torsion                                       1  pdbx_virtual_torsion:atom_site:1                                                          .  .  
pdbx_data_processing_cell                                  1  pdbx_data_processing_cell:entry:1                                                         .  .  
pdbx_data_processing_detector                              1  pdbx_data_processing_detector:entry:1                                                     .  .  
pdbx_data_processing_reflns                                1  pdbx_data_processing_reflns:entry:1                                                       .  .  
pdbx_entity_name_instance                                  1  pdbx_entity_name_instance:pdbx_entity_name_taxonomy:1                                     .  .  
pdbx_entity_name_taxonomy                                  1  pdbx_entity_name_taxonomy:pdbx_entity_name_taxonomy_tree:1                                .  .  
pdbx_entity_name_taxonomy_tree                             1  pdbx_entity_name_taxonomy_tree:pdbx_entity_name_taxonomy_tree:1                           .  .  
pdbx_missing_atom_nonpoly                                  1  pdbx_missing_atom_nonpoly:atom_site:1                                                     .  .  
pdbx_missing_atom_poly                                     1  pdbx_missing_atom_poly:atom_site:1                                                        .  .  
pdbx_post_process_details                                  1  pdbx_post_process_details:entry:1                                                         .  .  
pdbx_post_process_status                                   1  pdbx_post_process_status:entry:1                                                          .  .  
pdbx_rmch_outlier                                          1  pdbx_rmch_outlier:atom_site:1                                                             .  .  
pdbx_struct_ncs_virus_gen                                  1  pdbx_struct_ncs_virus_gen:struct_asym:1                                                   .  .  
pdbx_struct_ncs_virus_gen                                  2  pdbx_struct_ncs_virus_gen:struct_ncs_oper:2                                               .  .  
pdbx_val_angle                                             1  pdbx_val_angle:atom_site:1                                                                .  .  
pdbx_val_angle                                             2  pdbx_val_angle:atom_site:2                                                                .  .  
pdbx_val_angle                                             3  pdbx_val_angle:atom_site:3                                                                .  .  
pdbx_val_bond                                              1  pdbx_val_bond:atom_site:1                                                                 .  .  
pdbx_val_bond                                              2  pdbx_val_bond:atom_site:2                                                                 .  .  
pdbx_val_chiral                                            1  pdbx_val_chiral:atom_site:1                                                               .  .  
pdbx_val_contact                                           1  pdbx_val_contact:atom_site:1                                                              .  .  
pdbx_val_contact                                           2  pdbx_val_contact:atom_site:2                                                              .  .  
pdbx_val_sym_contact                                       1  pdbx_val_sym_contact:atom_site:1                                                          .  .  
pdbx_val_sym_contact                                       2  pdbx_val_sym_contact:atom_site:2                                                          .  .  
pdbx_prd_audit                                             1  pdbx_prd_audit:pdbx_reference_molecule:1                                                  .  .  
pdbx_family_prd_audit                                      1  pdbx_family_prd_audit:pdbx_reference_molecule_family:1                                    .  .  
pdbx_reference_molecule_list                               1  pdbx_reference_molecule_list:pdbx_reference_molecule_family:1                             .  .  
pdbx_reference_molecule_annotation                         1  pdbx_reference_molecule_annotation:pdbx_reference_molecule_list:1                         .  .  
pdbx_reference_molecule_details                            1  pdbx_reference_molecule_details:pdbx_reference_molecule_list:1                            .  .  
pdbx_reference_molecule_synonyms                           1  pdbx_reference_molecule_synonyms:pdbx_reference_molecule_list:1                           .  .  
pdbx_reference_molecule_features                           1  pdbx_reference_molecule_features:pdbx_reference_molecule_list:1                           .  .  
pdbx_reference_molecule_related_structures                 1  pdbx_reference_molecule_related_structures:pdbx_reference_molecule_list:1                 .  .  
pdbx_reference_molecule_related_structures                 2  pdbx_reference_molecule_related_structures:citation:2                                     .  .  
pdbx_reference_entity_subcomponents                        1  pdbx_reference_entity_subcomponents:pdbx_reference_molecule:1                             .  .  
pdbx_reference_entity_poly                                 1  pdbx_reference_entity_poly:pdbx_reference_entity_list:1                                   .  .  
pdbx_reference_entity_poly_seq                             1  pdbx_reference_entity_poly_seq:pdbx_reference_entity_list:1                               .  .  
pdbx_reference_entity_src_nat                              1  pdbx_reference_entity_src_nat:pdbx_reference_entity_list:1                                .  .  
pdbx_reference_entity_sequence                             1  pdbx_reference_entity_sequence:pdbx_reference_entity_list:1                               .  .  
pdbx_reference_entity_nonpoly                              1  pdbx_reference_entity_nonpoly:pdbx_reference_entity_list:1                                .  .  
pdbx_reference_entity_list                                 1  pdbx_reference_entity_list:pdbx_reference_molecule:1                                      .  .  
pdbx_reference_entity_link                                 1  pdbx_reference_entity_link:pdbx_reference_entity_list:1                                   .  .  
pdbx_reference_entity_link                                 2  pdbx_reference_entity_link:pdbx_reference_entity_list:2                                   .  .  
pdbx_reference_entity_link                                 3  pdbx_reference_entity_link:pdbx_reference_entity_list:3                                   .  .  
pdbx_reference_entity_link                                 4  pdbx_reference_entity_link:pdbx_reference_entity_poly_seq:4                               .  .  
pdbx_reference_entity_link                                 5  pdbx_reference_entity_link:pdbx_reference_entity_poly_seq:5                               .  .  
pdbx_reference_entity_poly_link                            1  pdbx_reference_entity_poly_link:pdbx_reference_entity_poly:1                              .  .  
pdbx_reference_entity_poly_link                            2  pdbx_reference_entity_poly_link:pdbx_reference_entity_poly_seq:2                          .  .  
pdbx_reference_entity_poly_link                            3  pdbx_reference_entity_poly_link:pdbx_reference_entity_poly_seq:3                          .  .  
pdbx_reference_entity_poly_link                            4  pdbx_reference_entity_poly_link:pdbx_reference_entity_list:4                              .  .  
pdbx_molecule                                              1  pdbx_molecule:struct_asym:1                                                               .  .  
pdbx_distant_solvent_atoms                                 1  pdbx_distant_solvent_atoms:atom_site:1                                                    .  .  
pdbx_distant_solvent_atoms                                 2  pdbx_distant_solvent_atoms:chem_comp:2                                                    .  .  
pdbx_distant_solvent_atoms                                 3  pdbx_distant_solvent_atoms:chem_comp:3                                                    .  .  
pdbx_distant_solvent_atoms                                 4  pdbx_distant_solvent_atoms:struct_asym:4                                                  .  .  
pdbx_chem_comp_subcomponent_struct_conn                    1  pdbx_chem_comp_subcomponent_struct_conn:chem_comp_atom:1                                  .  .  
pdbx_chem_comp_subcomponent_struct_conn                    2  pdbx_chem_comp_subcomponent_struct_conn:chem_comp_atom:2                                  .  .  
pdbx_chem_comp_subcomponent_entity_list                    1  pdbx_chem_comp_subcomponent_entity_list:chem_comp:1                                       .  .  
pdbx_chem_comp_synonyms                                    1  pdbx_chem_comp_synonyms:chem_comp:1                                                       .  .  
pdbx_struct_special_symmetry                               1  pdbx_struct_special_symmetry:chem_comp:1                                                  .  .  
pdbx_struct_special_symmetry                               2  pdbx_struct_special_symmetry:struct_asym:2                                                .  .  
pdbx_struct_special_symmetry                               3  pdbx_struct_special_symmetry:atom_site:3                                                  .  .  
pdbx_nmr_chem_shift_experiment                             1  pdbx_nmr_chem_shift_experiment:pdbx_nmr_assigned_chem_shift_list:1                        .  .  
pdbx_nmr_chem_shift_software                               1  pdbx_nmr_chem_shift_software:pdbx_nmr_assigned_chem_shift_list:1                          .  .  
pdbx_nmr_chem_shift_software                               2  pdbx_nmr_chem_shift_software:pdbx_nmr_software:2                                          .  .  
pdbx_nmr_spectral_dim                                      1  pdbx_nmr_spectral_dim:pdbx_nmr_spectral_peak_list:1                                       .  .  
pdbx_nmr_spectral_peak_software                            1  pdbx_nmr_spectral_peak_software:pdbx_nmr_spectral_peak_list:1                             .  .  
pdbx_nmr_spectral_peak_software                            2  pdbx_nmr_spectral_peak_software:pdbx_nmr_software:2                                       .  .  
pdbx_nmr_systematic_chem_shift_offset                      1  pdbx_nmr_systematic_chem_shift_offset:pdbx_nmr_assigned_chem_shift_list:1                 .  .  
pdbx_entity_poly_comp_link_list                            1  pdbx_entity_poly_comp_link_list:chem_comp_atom:1                                          .  .  
pdbx_entity_poly_comp_link_list                            2  pdbx_entity_poly_comp_link_list:chem_comp_atom:2                                          .  .  
pdbx_entity_poly_comp_link_list                            3  pdbx_entity_poly_comp_link_list:chem_comp_atom:3                                          .  .  
pdbx_entity_poly_comp_link_list                            4  pdbx_entity_poly_comp_link_list:chem_comp_atom:4                                          .  .  
pdbx_entity_poly_comp_link_list                            5  pdbx_entity_poly_comp_link_list:entity_poly_seq:5                                         .  .  
pdbx_entity_poly_comp_link_list                            6  pdbx_entity_poly_comp_link_list:entity_poly_seq:6                                         .  .  
pdbx_linked_entity_instance_list                           1  pdbx_linked_entity_instance_list:pdbx_linked_entity:1                                     .  .  
pdbx_linked_entity_instance_list                           2  pdbx_linked_entity_instance_list:struct_asym:2                                            .  .  
pdbx_linked_entity_link_list                               1  pdbx_linked_entity_link_list:entity_poly_seq:1                                            .  .  
pdbx_linked_entity_link_list                               2  pdbx_linked_entity_link_list:entity_poly_seq:2                                            .  .  
pdbx_linked_entity_link_list                               3  pdbx_linked_entity_link_list:pdbx_linked_entity_list:3                                    .  .  
pdbx_linked_entity_link_list                               4  pdbx_linked_entity_link_list:pdbx_linked_entity_list:4                                    .  .  
pdbx_linked_entity_list                                    1  pdbx_linked_entity_list:entity:1                                                          .  .  
pdbx_linked_entity_list                                    2  pdbx_linked_entity_list:pdbx_linked_entity:2                                              .  .  
pdbx_point_symmetry_depositor_info                         1  pdbx_point_symmetry_depositor_info:entry:1                                                .  .  
pdbx_reference_linked_entity_comp_link                     1  pdbx_reference_linked_entity_comp_link:pdbx_reference_linked_entity_comp_list:1           .  .  
pdbx_reference_linked_entity_comp_link                     2  pdbx_reference_linked_entity_comp_link:pdbx_reference_linked_entity_comp_list:2           .  .  
pdbx_reference_linked_entity_comp_list                     1  pdbx_reference_linked_entity_comp_list:pdbx_reference_linked_entity:1                     .  .  
pdbx_reference_linked_entity_link                          1  pdbx_reference_linked_entity_link:pdbx_reference_linked_entity_comp_list:1                .  .  
pdbx_solvent_atom_site_mapping                             1  pdbx_solvent_atom_site_mapping:atom_site:1                                                .  .  
pdbx_entity_branch_descriptor                              1  pdbx_entity_branch_descriptor:entity:1                                                    .  .  
pdbx_helical_symmetry_depositor_info                       1  pdbx_helical_symmetry_depositor_info:entry:1                                              .  .  
struct_ref_seq                                             3  struct_ref_seq:pdbx_poly_seq_scheme:3                                                     .  .  
struct_ref_seq                                             4  struct_ref_seq:pdbx_poly_seq_scheme:4                                                     .  .  
struct_ref_seq                                             5  struct_ref_seq:struct_ref:5                                                               .  .  
#
loop_
_pdbx_item_linked_group_list.child_category_id
_pdbx_item_linked_group_list.link_group_id
_pdbx_item_linked_group_list.child_name
_pdbx_item_linked_group_list.parent_name
_pdbx_item_linked_group_list.parent_category_id
pdbx_serial_crystallography_data_reduction                 1  "_pdbx_serial_crystallography_data_reduction.diffrn_id"                "_diffrn.id"                                                diffrn                                  
pdbx_serial_crystallography_measurement                    1  "_pdbx_serial_crystallography_measurement.diffrn_id"                   "_diffrn.id"                                                diffrn                                  
pdbx_serial_crystallography_sample_delivery                1  "_pdbx_serial_crystallography_sample_delivery.diffrn_id"               "_diffrn.id"                                                diffrn                                  
pdbx_serial_crystallography_sample_delivery_injection      1  "_pdbx_serial_crystallography_sample_delivery_injection.diffrn_id"     "_diffrn.id"                                                diffrn                                  
pdbx_serial_crystallography_sample_delivery_fixed_target   1  "_pdbx_serial_crystallography_sample_delivery_fixed_target.diffrn_id"  "_diffrn.id"                                                diffrn                                  
pdbx_branch_scheme                                         1  "_pdbx_branch_scheme.asym_id"                                          "_atom_site.label_asym_id"                                  atom_site                               
pdbx_branch_scheme                                         1  "_pdbx_branch_scheme.mon_id"                                           "_atom_site.label_comp_id"                                  atom_site                               
pdbx_branch_scheme                                         1  "_pdbx_branch_scheme.pdb_mon_id"                                       "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_branch_scheme                                         1  "_pdbx_branch_scheme.pdb_seq_num"                                      "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_branch_scheme                                         1  "_pdbx_branch_scheme.pdb_ins_code"                                     "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_branch_scheme                                         1  "_pdbx_branch_scheme.pdb_asym_id"                                      "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_branch_scheme                                         2  "_pdbx_branch_scheme.entity_id"                                        "_entity.id"                                                entity                                  
pdbx_branch_scheme                                         3  "_pdbx_branch_scheme.num"                                              "_pdbx_entity_branch_list.num"                              pdbx_entity_branch_list                 
pdbx_entity_branch                                         1  "_pdbx_entity_branch.entity_id"                                        "_entity.id"                                                entity                                  
pdbx_entity_branch_link                                    1  "_pdbx_entity_branch_link.atom_id_1"                                   "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_entity_branch_link                                    2  "_pdbx_entity_branch_link.leaving_atom_id_1"                           "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_entity_branch_link                                    3  "_pdbx_entity_branch_link.atom_id_2"                                   "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_entity_branch_link                                    4  "_pdbx_entity_branch_link.leaving_atom_id_2"                           "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_entity_branch_link                                    5  "_pdbx_entity_branch_link.entity_branch_list_num_1"                    "_pdbx_entity_branch_list.num"                              pdbx_entity_branch_list                 
pdbx_entity_branch_link                                    5  "_pdbx_entity_branch_link.entity_id"                                   "_pdbx_entity_branch_list.entity_id"                        pdbx_entity_branch_list                 
pdbx_entity_branch_link                                    6  "_pdbx_entity_branch_link.entity_branch_list_num_2"                    "_pdbx_entity_branch_list.num"                              pdbx_entity_branch_list                 
pdbx_entity_branch_link                                    6  "_pdbx_entity_branch_link.entity_id"                                   "_pdbx_entity_branch_list.entity_id"                        pdbx_entity_branch_list                 
pdbx_entity_branch_list                                    1  "_pdbx_entity_branch_list.comp_id"                                     "_chem_comp.id"                                             chem_comp                               
pdbx_entity_branch_list                                    2  "_pdbx_entity_branch_list.entity_id"                                   "_entity.id"                                                entity                                  
struct_conn                                                5  "_struct_conn.pdbx_ptnr1_leaving_atom_id"                              "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
struct_conn                                                6  "_struct_conn.pdbx_ptnr2_leaving_atom_id"                              "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_chem_comp_related                                     1  "_pdbx_chem_comp_related.comp_id"                                      "_chem_comp.id"                                             chem_comp                               
pdbx_chem_comp_atom_related                                1  "_pdbx_chem_comp_atom_related.comp_id"                                 "_chem_comp.id"                                             chem_comp                               
pdbx_chem_comp_atom_related                                2  "_pdbx_chem_comp_atom_related.atom_id"                                 "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_chem_comp_atom_related                                3  "_pdbx_chem_comp_atom_related.related_type"                            "_pdbx_chem_comp_related.relationship_type"                 pdbx_chem_comp_related                  
reflns                                                     2  "_reflns.pdbx_signal_software_id"                                      "_software.name"                                            software                                
pdbx_sifts_unp_segments                                    1  "_pdbx_sifts_unp_segments.asym_id"                                     "_struct_asym.id"                                           struct_asym                             
pdbx_sifts_unp_segments                                    2  "_pdbx_sifts_unp_segments.seq_id_start"                                "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_sifts_unp_segments                                    3  "_pdbx_sifts_unp_segments.seq_id_end"                                  "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_sifts_unp_segments                                    4  "_pdbx_sifts_unp_segments.entity_id"                                   "_entity_poly_seq.entity_id"                                entity_poly_seq                         
pdbx_sifts_xref_db                                         1  "_pdbx_sifts_xref_db.entity_id"                                        "_entity_poly_seq.entity_id"                                entity_poly_seq                         
pdbx_sifts_xref_db                                         2  "_pdbx_sifts_xref_db.asym_id"                                          "_struct_asym.id"                                           struct_asym                             
pdbx_sifts_xref_db_segments                                1  "_pdbx_sifts_xref_db_segments.entity_id"                               "_entity_poly_seq.entity_id"                                entity_poly_seq                         
pdbx_sifts_xref_db_segments                                2  "_pdbx_sifts_xref_db_segments.seq_id_start"                            "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_sifts_xref_db_segments                                3  "_pdbx_sifts_xref_db_segments.seq_id_end"                              "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_sifts_xref_db_segments                                4  "_pdbx_sifts_xref_db_segments.asym_id"                                 "_struct_asym.id"                                           struct_asym                             
pdbx_chain_remapping                                       1  "_pdbx_chain_remapping.entity_id"                                      "_entity.id"                                                entity                                  
pdbx_chain_remapping                                       2  "_pdbx_chain_remapping.label_asym_id"                                  "_atom_site.label_asym_id"                                  atom_site                               
pdbx_chain_remapping                                       2  "_pdbx_chain_remapping.auth_asym_id"                                   "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_entity_remapping                                      1  "_pdbx_entity_remapping.entity_id"                                     "_entity.id"                                                entity                                  
em_3d_fitting_list                                         2  "_em_3d_fitting_list.initial_refinement_model_id"                      "_pdbx_initial_refinement_model.id"                         pdbx_initial_refinement_model           
emd_angle_assignment                                       1  "_emd_angle_assignment.emd_image_processing_id"                        "_emd_image_processing.id"                                  emd_image_processing                    
emd_buffer                                                 1  "_emd_buffer.emd_specimen_id"                                          "_emd_specimen.id"                                          emd_specimen                            
emd_buffer_component                                       1  "_emd_buffer_component.emd_buffer_id"                                  "_emd_buffer.id"                                            emd_buffer                              
emd_crystal_formation                                      1  "_emd_crystal_formation.emd_specimen_id"                               "_emd_specimen.id"                                          emd_specimen                            
emd_crystallography_stats                                  1  "_emd_crystallography_stats.emd_image_processing_id"                   "_emd_image_processing.id"                                  emd_image_processing                    
emd_ctf_correction                                         1  "_emd_ctf_correction.emd_image_processing_id"                          "_emd_image_processing.id"                                  emd_image_processing                    
emd_embedding                                              1  "_emd_embedding.emd_specimen_id"                                       "_emd_specimen.id"                                          emd_specimen                            
emd_fiducial_markers                                       1  "_emd_fiducial_markers.emd_tomography_preparation_id"                  "_emd_tomography_preparation.id"                            emd_tomography_preparation              
emd_final_classification                                   1  "_emd_final_classification.emd_image_processing_id"                    "_emd_image_processing.id"                                  emd_image_processing                    
emd_final_reconstruction                                   1  "_emd_final_reconstruction.emd_image_processing_id"                    "_emd_image_processing.id"                                  emd_image_processing                    
emd_grid                                                   1  "_emd_grid.emd_specimen_id"                                            "_emd_specimen.id"                                          emd_specimen                            
emd_grid_pretreatment                                      1  "_emd_grid_pretreatment.emd_grid_id"                                   "_emd_grid.id"                                              emd_grid                                
emd_helical_parameters                                     1  "_emd_helical_parameters.emd_image_processing_id"                      "_emd_image_processing.id"                                  emd_image_processing                    
emd_high_pressure_freezing                                 1  "_emd_high_pressure_freezing.emd_tomography_preparation_id"            "_emd_tomography_preparation.id"                            emd_tomography_preparation              
emd_image_digitization                                     1  "_emd_image_digitization.emd_image_recording_id"                       "_emd_image_recording.id"                                   emd_image_recording                     
emd_image_processing                                       1  "_emd_image_processing.emd_image_recording_id"                         "_emd_image_recording.id"                                   emd_image_recording                     
emd_image_recording                                        1  "_emd_image_recording.emd_microscopy_id"                               "_emd_microscopy.id"                                        emd_microscopy                          
emd_layer_lines                                            1  "_emd_layer_lines.emd_structure_determination_id"                      "_emd_structure_determination.id"                           emd_structure_determination             
emd_microscopy                                             1  "_emd_microscopy.emd_specimen_id"                                      "_emd_specimen.id"                                          emd_specimen                            
emd_modelling_initial_model                                1  "_emd_modelling_initial_model.emd_modelling_id"                        "_emd_modelling.id"                                         emd_modelling                           
emd_particle_selection                                     1  "_emd_particle_selection.emd_image_processing_id"                      "_emd_image_processing.id"                                  emd_image_processing                    
emd_sectioning_focused_ion_beam                            1  "_emd_sectioning_focused_ion_beam.emd_tomography_preparation_id"       "_emd_tomography_preparation.id"                            emd_tomography_preparation              
emd_sectioning_ultramicrotomy                              1  "_emd_sectioning_ultramicrotomy.emd_tomography_preparation_id"         "_emd_tomography_preparation.id"                            emd_tomography_preparation              
emd_shadowing                                              1  "_emd_shadowing.emd_specimen_id"                                       "_emd_specimen.id"                                          emd_specimen                            
emd_software                                               1  "_emd_software.emd_image_processing_id"                                "_emd_image_processing.id"                                  emd_image_processing                    
emd_software                                               2  "_emd_software.emd_microscopy_id"                                      "_emd_microscopy.id"                                        emd_microscopy                          
emd_software                                               3  "_emd_software.emd_modelling_id"                                       "_emd_modelling.id"                                         emd_modelling                           
emd_staining                                               1  "_emd_staining.emd_specimen_id"                                        "_emd_specimen.id"                                          emd_specimen                            
emd_startup_model                                          1  "_emd_startup_model.emd_image_processing_id"                           "_emd_image_processing.id"                                  emd_image_processing                    
emd_structure_factors                                      1  "_emd_structure_factors.emd_structure_determination_id"                "_emd_structure_determination.id"                           emd_structure_determination             
emd_support_film                                           1  "_emd_support_film.emd_grid_id"                                        "_emd_grid.id"                                              emd_grid                                
emd_symmetry_point                                         1  "_emd_symmetry_point.emd_image_processing_id"                          "_emd_image_processing.id"                                  emd_image_processing                    
emd_three_d_crystal_parameters                             1  "_emd_three_d_crystal_parameters.emd_image_processing_id"              "_emd_image_processing.id"                                  emd_image_processing                    
emd_tomography_preparation                                 1  "_emd_tomography_preparation.emd_specimen_id"                          "_emd_specimen.id"                                          emd_specimen                            
emd_two_d_crystal_parameters                               1  "_emd_two_d_crystal_parameters.emd_image_processing_id"                "_emd_image_processing.id"                                  emd_image_processing                    
emd_virus                                                  1  "_emd_virus.emd_supramolecule_id"                                      "_emd_supramolecule.id"                                     emd_supramolecule                       
emd_virus_natural_host                                     1  "_emd_virus_natural_host.emd_supramolecule_id"                         "_emd_supramolecule.id"                                     emd_supramolecule                       
emd_virus_shell                                            1  "_emd_virus_shell.emd_supramolecule_id"                                "_emd_supramolecule.id"                                     emd_supramolecule                       
emd_virus_synthetic                                        1  "_emd_virus_synthetic.emd_supramolecule_id"                            "_emd_supramolecule.id"                                     emd_supramolecule                       
emd_vitrification                                          1  "_emd_vitrification.emd_specimen_id"                                   "_emd_specimen.id"                                          emd_specimen                            
emd_volume_selection                                       1  "_emd_volume_selection.emd_image_processing_id"                        "_emd_image_processing.id"                                  emd_image_processing                    
emd_modelling                                              1  "_emd_modelling.initial_refinement_model_id"                           "_pdbx_initial_refinement_model.id"                         pdbx_initial_refinement_model           
pdbx_chem_comp_pcm                                         1  "_pdbx_chem_comp_pcm.comp_id"                                          "_chem_comp.id"                                             chem_comp                               
pdbx_modification_feature                                  1  "_pdbx_modification_feature.label_comp_id"                             "_atom_site.label_comp_id"                                  atom_site                               
pdbx_modification_feature                                  1  "_pdbx_modification_feature.label_asym_id"                             "_atom_site.label_asym_id"                                  atom_site                               
pdbx_modification_feature                                  1  "_pdbx_modification_feature.label_seq_id"                              "_atom_site.label_seq_id"                                   atom_site                               
pdbx_modification_feature                                  1  "_pdbx_modification_feature.label_alt_id"                              "_atom_site.label_alt_id"                                   atom_site                               
pdbx_modification_feature                                  1  "_pdbx_modification_feature.auth_comp_id"                              "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_modification_feature                                  1  "_pdbx_modification_feature.auth_asym_id"                              "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_modification_feature                                  1  "_pdbx_modification_feature.auth_seq_id"                               "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_modification_feature                                  1  "_pdbx_modification_feature.PDB_ins_code"                              "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_modification_feature                                  2  "_pdbx_modification_feature.modified_residue_label_comp_id"            "_atom_site.label_comp_id"                                  atom_site                               
pdbx_modification_feature                                  2  "_pdbx_modification_feature.modified_residue_label_asym_id"            "_atom_site.label_asym_id"                                  atom_site                               
pdbx_modification_feature                                  2  "_pdbx_modification_feature.modified_residue_label_seq_id"             "_atom_site.label_seq_id"                                   atom_site                               
pdbx_modification_feature                                  2  "_pdbx_modification_feature.modified_residue_label_alt_id"             "_atom_site.label_alt_id"                                   atom_site                               
pdbx_modification_feature                                  2  "_pdbx_modification_feature.modified_residue_auth_comp_id"             "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_modification_feature                                  2  "_pdbx_modification_feature.modified_residue_auth_asym_id"             "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_modification_feature                                  2  "_pdbx_modification_feature.modified_residue_auth_seq_id"              "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_modification_feature                                  2  "_pdbx_modification_feature.modified_residue_PDB_ins_code"             "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_chem_comp_atom_coordination                           1  "_pdbx_chem_comp_atom_coordination.comp_id"                            "_chem_comp_atom.comp_id"                                   chem_comp_atom                          
pdbx_chem_comp_atom_coordination                           1  "_pdbx_chem_comp_atom_coordination.atom_id"                            "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_chem_comp_atom_coordination_sphere                    1  "_pdbx_chem_comp_atom_coordination_sphere.comp_id"                     "_chem_comp_atom.comp_id"                                   chem_comp_atom                          
pdbx_chem_comp_atom_coordination_sphere                    1  "_pdbx_chem_comp_atom_coordination_sphere.atom_id"                     "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_chem_comp_atom_coordination_sphere                    2  "_pdbx_chem_comp_atom_coordination_sphere.geometry_id"                 "_pdbx_chem_comp_atom_coordination.geometry_id"             pdbx_chem_comp_atom_coordination        
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.label_comp_id"                        "_atom_site.label_comp_id"                                  atom_site                               
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.label_atom_id"                        "_atom_site.label_atom_id"                                  atom_site                               
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.label_asym_id"                        "_atom_site.label_asym_id"                                  atom_site                               
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.label_seq_id"                         "_atom_site.label_seq_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.label_alt_id"                         "_atom_site.label_alt_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.auth_asym_id"                         "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.auth_asym_id"                         "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.auth_comp_id"                         "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.auth_atom_id"                         "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination                             1  "_pdbx_nonpoly_atom_coordination.PDB_ins_code"                         "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.label_comp_id"                 "_atom_site.label_comp_id"                                  atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.label_atom_id"                 "_atom_site.label_atom_id"                                  atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.label_asym_id"                 "_atom_site.label_asym_id"                                  atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.label_seq_id"                  "_atom_site.label_seq_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.label_alt_id"                  "_atom_site.label_alt_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.auth_asym_id"                  "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.auth_atom_id"                  "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.auth_seq_id"                   "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.auth_comp_id"                  "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      1  "_pdbx_nonpoly_atom_coordination_sphere.PDB_ins_code"                  "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_nonpoly_atom_coordination_sphere                      2  "_pdbx_nonpoly_atom_coordination_sphere.geometry_id"                   "_pdbx_nonpoly_atom_coordination.geometry_id"               pdbx_nonpoly_atom_coordination          
pdbx_nonpoly_atom_coordination_sphere_order                1  "_pdbx_nonpoly_atom_coordination_sphere_order.label_comp_id"           "_atom_site.label_comp_id"                                  atom_site                               
pdbx_nonpoly_atom_coordination_sphere_order                1  "_pdbx_nonpoly_atom_coordination_sphere_order.label_atom_id"           "_atom_site.label_atom_id"                                  atom_site                               
pdbx_nonpoly_atom_coordination_sphere_order                1  "_pdbx_nonpoly_atom_coordination_sphere_order.label_asym_id"           "_atom_site.label_asym_id"                                  atom_site                               
pdbx_nonpoly_atom_coordination_sphere_order                1  "_pdbx_nonpoly_atom_coordination_sphere_order.label_seq_id"            "_atom_site.label_seq_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination_sphere_order                1  "_pdbx_nonpoly_atom_coordination_sphere_order.auth_asym_id"            "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination_sphere_order                1  "_pdbx_nonpoly_atom_coordination_sphere_order.auth_comp_id"            "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination_sphere_order                1  "_pdbx_nonpoly_atom_coordination_sphere_order.auth_atom_id"            "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_nonpoly_atom_coordination_sphere_order                1  "_pdbx_nonpoly_atom_coordination_sphere_order.PDB_ins_code"            "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_nonpoly_atom_coordination_sphere_order                2  "_pdbx_nonpoly_atom_coordination_sphere_order.sphere_id"               "_pdbx_nonpoly_atom_coordination_sphere.id"                 pdbx_nonpoly_atom_coordination_sphere   
pdbx_nonpoly_feature                                       1  "_pdbx_nonpoly_feature.label_asym_id"                                  "_atom_site.label_asym_id"                                  atom_site                               
pdbx_nonpoly_feature                                       1  "_pdbx_nonpoly_feature.label_comp_id"                                  "_atom_site.label_comp_id"                                  atom_site                               
pdbx_nonpoly_feature                                       1  "_pdbx_nonpoly_feature.label_seq_id"                                   "_atom_site.label_seq_id"                                   atom_site                               
pdbx_nonpoly_feature                                       1  "_pdbx_nonpoly_feature.auth_asym_id"                                   "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_nonpoly_feature                                       1  "_pdbx_nonpoly_feature.auth_seq_id"                                    "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_nonpoly_feature                                       1  "_pdbx_nonpoly_feature.auth_comp_id"                                   "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_nonpoly_feature                                       1  "_pdbx_nonpoly_feature.PDB_ins_code"                                   "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_nonpoly_atom_feature                                  1  "_pdbx_nonpoly_atom_feature.label_comp_id"                             "_atom_site.label_comp_id"                                  atom_site                               
pdbx_nonpoly_atom_feature                                  1  "_pdbx_nonpoly_atom_feature.label_atom_id"                             "_atom_site.label_atom_id"                                  atom_site                               
pdbx_nonpoly_atom_feature                                  1  "_pdbx_nonpoly_atom_feature.label_asym_id"                             "_atom_site.label_asym_id"                                  atom_site                               
pdbx_nonpoly_atom_feature                                  1  "_pdbx_nonpoly_atom_feature.label_seq_id"                              "_atom_site.label_seq_id"                                   atom_site                               
pdbx_nonpoly_atom_feature                                  1  "_pdbx_nonpoly_atom_feature.label_alt_id"                              "_atom_site.label_alt_id"                                   atom_site                               
pdbx_nonpoly_atom_feature                                  1  "_pdbx_nonpoly_atom_feature.auth_asym_id"                              "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_nonpoly_atom_feature                                  1  "_pdbx_nonpoly_atom_feature.auth_comp_id"                              "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_nonpoly_atom_feature                                  1  "_pdbx_nonpoly_atom_feature.auth_atom_id"                              "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_nonpoly_atom_feature                                  1  "_pdbx_nonpoly_atom_feature.PDB_ins_code"                              "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_nonpoly_feature_evidence                              1  "_pdbx_nonpoly_feature_evidence.label_comp_id"                         "_atom_site.label_comp_id"                                  atom_site                               
pdbx_nonpoly_feature_evidence                              1  "_pdbx_nonpoly_feature_evidence.label_asym_id"                         "_atom_site.label_asym_id"                                  atom_site                               
pdbx_nonpoly_feature_evidence                              1  "_pdbx_nonpoly_feature_evidence.label_seq_id"                          "_atom_site.label_seq_id"                                   atom_site                               
pdbx_nonpoly_feature_evidence                              1  "_pdbx_nonpoly_feature_evidence.auth_asym_id"                          "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_nonpoly_feature_evidence                              1  "_pdbx_nonpoly_feature_evidence.auth_comp_id"                          "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_nonpoly_feature_evidence                              1  "_pdbx_nonpoly_feature_evidence.PDB_ins_code"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_nonpoly_atom_feature_evidence                         1  "_pdbx_nonpoly_atom_feature_evidence.label_comp_id"                    "_atom_site.label_comp_id"                                  atom_site                               
pdbx_nonpoly_atom_feature_evidence                         1  "_pdbx_nonpoly_atom_feature_evidence.label_atom_id"                    "_atom_site.label_atom_id"                                  atom_site                               
pdbx_nonpoly_atom_feature_evidence                         1  "_pdbx_nonpoly_atom_feature_evidence.label_asym_id"                    "_atom_site.label_asym_id"                                  atom_site                               
pdbx_nonpoly_atom_feature_evidence                         1  "_pdbx_nonpoly_atom_feature_evidence.label_seq_id"                     "_atom_site.label_seq_id"                                   atom_site                               
pdbx_nonpoly_atom_feature_evidence                         1  "_pdbx_nonpoly_atom_feature_evidence.label_alt_id"                     "_atom_site.label_alt_id"                                   atom_site                               
pdbx_nonpoly_atom_feature_evidence                         1  "_pdbx_nonpoly_atom_feature_evidence.auth_asym_id"                     "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_nonpoly_atom_feature_evidence                         1  "_pdbx_nonpoly_atom_feature_evidence.auth_comp_id"                     "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_nonpoly_atom_feature_evidence                         1  "_pdbx_nonpoly_atom_feature_evidence.auth_atom_id"                     "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_nonpoly_atom_feature_evidence                         1  "_pdbx_nonpoly_atom_feature_evidence.PDB_ins_code"                     "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
diffrn_refln                                               6  "_diffrn_refln.frame_id"                                               "_diffrn_scan_frame.frame_id"                               diffrn_scan_frame                       
diffrn_refln                                               7  "_diffrn_refln.pdbx_batch_id"                                          "_pdbx_diffrn_batch.id"                                     pdbx_diffrn_batch                       
diffrn_refln                                               8  "_diffrn_refln.pdbx_panel_mapping_id"                                  "_pdbx_diffrn_detector_panel_mapping.id"                    pdbx_diffrn_detector_panel_mapping      
pdbx_diffrn_batch                                          1  "_pdbx_diffrn_batch.diffrn_id"                                         "_diffrn.id"                                                diffrn                                  
pdbx_diffrn_batch                                          2  "_pdbx_diffrn_batch.cell_id"                                           "_pdbx_diffrn_cell.id"                                      pdbx_diffrn_cell                        
pdbx_diffrn_batch                                          3  "_pdbx_diffrn_batch.wavelength_id"                                     "_diffrn_radiation_wavelength.id"                           diffrn_radiation_wavelength             
pdbx_diffrn_batch                                          4  "_pdbx_diffrn_batch.space_group_id"                                    "_space_group.id"                                           space_group                             
pdbx_diffrn_batch                                          5  "_pdbx_diffrn_batch.detector_id"                                       "_diffrn_detector.id"                                       diffrn_detector                         
pdbx_diffrn_batch                                          6  "_pdbx_diffrn_batch.orientation_id"                                    "_pdbx_diffrn_orientation.id"                               pdbx_diffrn_orientation                 
pdbx_diffrn_detector_panel_mapping                         1  "_pdbx_diffrn_detector_panel_mapping.detector_id"                      "_diffrn_detector.id"                                       diffrn_detector                         
pdbx_diffrn_detector_panel_mapping                         2  "_pdbx_diffrn_detector_panel_mapping.array_id"                         "_array_structure.id"                                       array_structure                         
pdbx_diffrn_detector_panel_mapping                         3  "_pdbx_diffrn_detector_panel_mapping.array_section_id"                 "_array_structure_list_section.id"                          array_structure_list_section            
array_data                                                 1  "_array_data.array_id"                                                 "_array_structure.id"                                       array_structure                         
array_intensities                                          1  "_array_intensities.array_id"                                          "_array_structure.id"                                       array_structure                         
array_intensities                                          2  "_array_intensities.binary_id"                                         "_array_data.binary_id"                                     array_data                              
array_structure_list                                       1  "_array_structure_list.array_id"                                       "_array_structure.id"                                       array_structure                         
array_structure_list_axis                                  1  "_array_structure_list_axis.axis_set_id"                               "_array_structure_list.axis_set_id"                         array_structure_list                    
array_structure_list_section                               1  "_array_structure_list_section.array_id"                               "_array_structure.id"                                       array_structure                         
array_structure_list_section                               2  "_array_structure_list_section.index"                                  "_array_structure_list.index"                               array_structure_list                    
diffrn_data_frame                                          1  "_diffrn_data_frame.array_id"                                          "_array_structure.id"                                       array_structure                         
diffrn_data_frame                                          2  "_diffrn_data_frame.binary_id"                                         "_array_data.binary_id"                                     array_data                              
diffrn_data_frame                                          3  "_diffrn_data_frame.array_section_id"                                  "_array_structure_list_section.id"                          array_structure_list_section            
diffrn_data_frame                                          4  "_diffrn_data_frame.detector_element_id"                               "_diffrn_detector_element.id"                               diffrn_detector_element                 
diffrn_detector_axis                                       1  "_diffrn_detector_axis.detector_id"                                    "_diffrn_detector.id"                                       diffrn_detector                         
diffrn_scan                                                1  "_diffrn_scan.frame_id_start"                                          "_diffrn_data_frame.id"                                     diffrn_data_frame                       
diffrn_scan                                                1  "_diffrn_scan.frame_id_end"                                            "_diffrn_data_frame.id"                                     diffrn_data_frame                       
diffrn_scan_axis                                           1  "_diffrn_scan_axis.scan_id"                                            "_diffrn_scan.id"                                           diffrn_scan                             
diffrn_scan_frame                                          1  "_diffrn_scan_frame.scan_id"                                           "_diffrn_scan.id"                                           diffrn_scan                             
diffrn_scan_frame                                          2  "_diffrn_scan_frame.frame_id"                                          "_diffrn_data_frame.id"                                     diffrn_data_frame                       
diffrn_scan_frame_axis                                     1  "_diffrn_scan_frame_axis.frame_id"                                     "_diffrn_data_frame.id"                                     diffrn_data_frame                       
pdbx_diffrn_ed                                             1  "_pdbx_diffrn_ed.diffrn_id"                                            "_diffrn.id"                                                diffrn                                  
pdbx_exptl_subtype                                         1  "_pdbx_exptl_subtype.exptl_method"                                     "_exptl.method"                                             exptl                                   
pdbx_exptl_crystal_process                                 1  "_pdbx_exptl_crystal_process.crystal_id"                               "_exptl_crystal.id"                                         exptl_crystal                           
pdbx_diffrn_data_section_experiment                        1  "_pdbx_diffrn_data_section_experiment.data_section_id"                 "_pdbx_diffrn_data_section.id"                              pdbx_diffrn_data_section                
pdbx_diffrn_data_section_index                             1  "_pdbx_diffrn_data_section_index.data_section_id"                      "_pdbx_diffrn_data_section.id"                              pdbx_diffrn_data_section                
pdbx_diffrn_data_section_site                              1  "_pdbx_diffrn_data_section_site.data_section_id"                       "_pdbx_diffrn_data_section.id"                              pdbx_diffrn_data_section                
pdbx_diffrn_merged_cell                                    1  "_pdbx_diffrn_merged_cell.data_section_id"                             "_pdbx_diffrn_data_section.id"                              pdbx_diffrn_data_section                
pdbx_diffrn_symmetry                                       1  "_pdbx_diffrn_symmetry.data_section_id"                                "_pdbx_diffrn_data_section.id"                              pdbx_diffrn_data_section                
pdbx_diffrn_merge_stat                                     1  "_pdbx_diffrn_merge_stat.data_section_id"                              "_pdbx_diffrn_data_section.id"                              pdbx_diffrn_data_section                
pdbx_diffrn_merge_image_list                               1  "_pdbx_diffrn_merge_image_list.crystal_id"                             "_pdbx_diffrn_merge_crystal_list.crystal_id"                pdbx_diffrn_merge_crystal_list          
pdbx_diffrn_merge_image_list                               2  "_pdbx_diffrn_merge_image_list.data_section_id"                        "_pdbx_diffrn_data_section_index.parent_data_section_id"    pdbx_diffrn_data_section_index          
pdbx_diffrn_merge_crystal_list                             1  "_pdbx_diffrn_merge_crystal_list.data_section_id"                      "_pdbx_diffrn_data_section_index.parent_data_section_id"    pdbx_diffrn_data_section_index          
pdbx_diffrn_merge_rejected_list                            1  "_pdbx_diffrn_merge_rejected_list.data_section_id"                     "_pdbx_diffrn_data_section_index.parent_data_section_id"    pdbx_diffrn_data_section_index          
pdbx_diffrn_unmerged_refln                                 1  "_pdbx_diffrn_unmerged_refln.scan_id"                                  "_pdbx_diffrn_scan.scan_id"                                 pdbx_diffrn_scan                        
atom_site                                                  2  "_atom_site.footnote_id"                                               "_atom_sites_footnote.id"                                   atom_sites_footnote                     
atom_site                                                  3  "_atom_site.type_symbol"                                               "_atom_type.symbol"                                         atom_type                               
atom_site                                                  4  "_atom_site.label_comp_id"                                             "_chem_comp.id"                                             chem_comp                               
atom_site                                                  6  "_atom_site.chemical_conn_number"                                      "_chemical_conn_atom.number"                                chemical_conn_atom                      
atom_site                                                  7  "_atom_site.label_entity_id"                                           "_entity.id"                                                entity                                  
atom_site                                                  8  "_atom_site.label_comp_id"                                             "_entity_poly_seq.mon_id"                                   entity_poly_seq                         
atom_site                                                  8  "_atom_site.label_entity_id"                                           "_entity_poly_seq.entity_id"                                entity_poly_seq                         
atom_site                                                  8  "_atom_site.label_seq_id"                                              "_entity_poly_seq.num"                                      entity_poly_seq                         
atom_site                                                  9  "_atom_site.auth_asym_id"                                              "_pdbx_poly_seq_scheme.pdb_strand_id"                       pdbx_poly_seq_scheme                    
atom_site                                                  9  "_atom_site.auth_comp_id"                                              "_pdbx_poly_seq_scheme.pdb_mon_id"                          pdbx_poly_seq_scheme                    
atom_site                                                  9  "_atom_site.auth_seq_id"                                               "_pdbx_poly_seq_scheme.pdb_seq_num"                         pdbx_poly_seq_scheme                    
atom_site                                                  9  "_atom_site.label_asym_id"                                             "_pdbx_poly_seq_scheme.asym_id"                             pdbx_poly_seq_scheme                    
atom_site                                                  9  "_atom_site.label_comp_id"                                             "_pdbx_poly_seq_scheme.mon_id"                              pdbx_poly_seq_scheme                    
atom_site                                                  9  "_atom_site.label_entity_id"                                           "_pdbx_poly_seq_scheme.entity_id"                           pdbx_poly_seq_scheme                    
atom_site                                                  9  "_atom_site.label_seq_id"                                              "_pdbx_poly_seq_scheme.seq_id"                              pdbx_poly_seq_scheme                    
atom_site                                                  9  "_atom_site.pdbx_PDB_ins_code"                                         "_pdbx_poly_seq_scheme.pdb_ins_code"                        pdbx_poly_seq_scheme                    
atom_site                                                 10  "_atom_site.pdbx_tls_group_id"                                         "_pdbx_refine_tls.id"                                       pdbx_refine_tls                         
atom_site                                                 11  "_atom_site.label_asym_id"                                             "_struct_asym.id"                                           struct_asym                             
atom_site                                                 11  "_atom_site.label_entity_id"                                           "_struct_asym.entity_id"                                    struct_asym                             
atom_site                                                 12  "_atom_site.pdbx_ncs_dom_id"                                           "_struct_ncs_dom.id"                                        struct_ncs_dom                          
atom_site_anisotrop                                        1  "_atom_site_anisotrop.id"                                              "_atom_site.id"                                             atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_auth_seq_id"                                "_atom_site.auth_seq_id"                                    atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_auth_alt_id"                                "_atom_site.pdbx_auth_alt_id"                               atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_auth_asym_id"                               "_atom_site.auth_asym_id"                                   atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_auth_atom_id"                               "_atom_site.auth_atom_id"                                   atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_auth_comp_id"                               "_atom_site.auth_comp_id"                                   atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_label_seq_id"                               "_atom_site.label_seq_id"                                   atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_label_alt_id"                               "_atom_site.label_alt_id"                                   atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_label_asym_id"                              "_atom_site.label_asym_id"                                  atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_label_atom_id"                              "_atom_site.label_atom_id"                                  atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_label_comp_id"                              "_atom_site.label_comp_id"                                  atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_PDB_ins_code"                               "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
atom_site_anisotrop                                        1  "_atom_site_anisotrop.pdbx_PDB_model_num"                              "_atom_site.pdbx_PDB_model_num"                             atom_site                               
atom_site_anisotrop                                        2  "_atom_site_anisotrop.type_symbol"                                     "_atom_type.symbol"                                         atom_type                               
atom_sites                                                 1  "_atom_sites.entry_id"                                                 "_entry.id"                                                 entry                                   
atom_sites_alt                                             1  "_atom_sites_alt.id"                                                   "_atom_site.label_alt_id"                                   atom_site                               
atom_sites_alt_gen                                         1  "_atom_sites_alt_gen.alt_id"                                           "_atom_sites_alt.id"                                        atom_sites_alt                          
atom_sites_alt_gen                                         2  "_atom_sites_alt_gen.ens_id"                                           "_atom_sites_alt_ens.id"                                    atom_sites_alt_ens                      
cell                                                       1  "_cell.entry_id"                                                       "_entry.id"                                                 entry                                   
cell_measurement                                           1  "_cell_measurement.entry_id"                                           "_entry.id"                                                 entry                                   
chem_comp_angle                                            1  "_chem_comp_angle.comp_id"                                             "_chem_comp_atom.comp_id"                                   chem_comp_atom                          
chem_comp_angle                                            1  "_chem_comp_angle.atom_id_1"                                           "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_angle                                            2  "_chem_comp_angle.atom_id_2"                                           "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_angle                                            3  "_chem_comp_angle.atom_id_3"                                           "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_atom                                             2  "_chem_comp_atom.comp_id"                                              "_chem_comp.id"                                             chem_comp                               
chem_comp_bond                                             1  "_chem_comp_bond.comp_id"                                              "_chem_comp_atom.comp_id"                                   chem_comp_atom                          
chem_comp_bond                                             1  "_chem_comp_bond.atom_id_1"                                            "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_bond                                             2  "_chem_comp_bond.comp_id"                                              "_chem_comp_atom.comp_id"                                   chem_comp_atom                          
chem_comp_bond                                             2  "_chem_comp_bond.atom_id_2"                                            "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_bond                                             3  "_chem_comp_bond.comp_id"                                              "_chem_comp.id"                                             chem_comp                               
chem_comp_chir                                             1  "_chem_comp_chir.comp_id"                                              "_chem_comp.id"                                             chem_comp                               
chem_comp_chir                                             2  "_chem_comp_chir.atom_id"                                              "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_chir_atom                                        1  "_chem_comp_chir_atom.comp_id"                                         "_chem_comp.id"                                             chem_comp                               
chem_comp_chir_atom                                        2  "_chem_comp_chir_atom.atom_id"                                         "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_chir_atom                                        3  "_chem_comp_chir_atom.chir_id"                                         "_chem_comp_chir.id"                                        chem_comp_chir                          
chem_comp_link                                             1  "_chem_comp_link.type_comp_1"                                          "_chem_comp.type"                                           chem_comp                               
chem_comp_link                                             2  "_chem_comp_link.type_comp_2"                                          "_chem_comp.type"                                           chem_comp                               
chem_comp_link                                             3  "_chem_comp_link.link_id"                                              "_chem_link.id"                                             chem_link                               
chem_comp_plane                                            1  "_chem_comp_plane.comp_id"                                             "_chem_comp.id"                                             chem_comp                               
chem_comp_plane_atom                                       1  "_chem_comp_plane_atom.comp_id"                                        "_chem_comp.id"                                             chem_comp                               
chem_comp_plane_atom                                       2  "_chem_comp_plane_atom.atom_id"                                        "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_plane_atom                                       3  "_chem_comp_plane_atom.plane_id"                                       "_chem_comp_plane.id"                                       chem_comp_plane                         
chem_comp_tor                                              1  "_chem_comp_tor.comp_id"                                               "_chem_comp_atom.comp_id"                                   chem_comp_atom                          
chem_comp_tor                                              1  "_chem_comp_tor.atom_id_1"                                             "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_tor                                              2  "_chem_comp_tor.atom_id_2"                                             "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_tor                                              3  "_chem_comp_tor.atom_id_3"                                             "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_tor                                              4  "_chem_comp_tor.atom_id_4"                                             "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
chem_comp_tor_value                                        1  "_chem_comp_tor_value.comp_id"                                         "_chem_comp_atom.comp_id"                                   chem_comp_atom                          
chem_comp_tor_value                                        2  "_chem_comp_tor_value.tor_id"                                          "_chem_comp_tor.id"                                         chem_comp_tor                           
chem_link_angle                                            1  "_chem_link_angle.link_id"                                             "_chem_link.id"                                             chem_link                               
chem_link_bond                                             1  "_chem_link_bond.link_id"                                              "_chem_link.id"                                             chem_link                               
chem_link_chir                                             1  "_chem_link_chir.link_id"                                              "_chem_link.id"                                             chem_link                               
chem_link_chir_atom                                        1  "_chem_link_chir_atom.chir_id"                                         "_chem_link_chir.id"                                        chem_link_chir                          
chem_link_plane                                            1  "_chem_link_plane.link_id"                                             "_chem_link.id"                                             chem_link                               
chem_link_plane_atom                                       1  "_chem_link_plane_atom.plane_id"                                       "_chem_link_plane.id"                                       chem_link_plane                         
chem_link_tor                                              1  "_chem_link_tor.link_id"                                               "_chem_link.id"                                             chem_link                               
chem_link_tor_value                                        1  "_chem_link_tor_value.tor_id"                                          "_chem_link_tor.id"                                         chem_link_tor                           
chemical                                                   1  "_chemical.entry_id"                                                   "_entry.id"                                                 entry                                   
chemical_conn_atom                                         1  "_chemical_conn_atom.type_symbol"                                      "_atom_type.symbol"                                         atom_type                               
chemical_conn_bond                                         1  "_chemical_conn_bond.atom_1"                                           "_chemical_conn_atom.number"                                chemical_conn_atom                      
chemical_conn_bond                                         2  "_chemical_conn_bond.atom_2"                                           "_chemical_conn_atom.number"                                chemical_conn_atom                      
chemical_formula                                           1  "_chemical_formula.entry_id"                                           "_entry.id"                                                 entry                                   
citation_author                                            1  "_citation_author.citation_id"                                         "_citation.id"                                              citation                                
citation_editor                                            1  "_citation_editor.citation_id"                                         "_citation.id"                                              citation                                
computing                                                  1  "_computing.entry_id"                                                  "_entry.id"                                                 entry                                   
database                                                   1  "_database.entry_id"                                                   "_entry.id"                                                 entry                                   
database_PDB_matrix                                        1  "_database_PDB_matrix.entry_id"                                        "_entry.id"                                                 entry                                   
database_PDB_rev_record                                    1  "_database_PDB_rev_record.rev_num"                                     "_database_PDB_rev.num"                                     database_PDB_rev                        
diffrn                                                     1  "_diffrn.crystal_id"                                                   "_exptl_crystal.id"                                         exptl_crystal                           
diffrn_detector                                            1  "_diffrn_detector.diffrn_id"                                           "_diffrn.id"                                                diffrn                                  
diffrn_measurement                                         1  "_diffrn_measurement.diffrn_id"                                        "_diffrn.id"                                                diffrn                                  
diffrn_orient_matrix                                       1  "_diffrn_orient_matrix.diffrn_id"                                      "_diffrn.id"                                                diffrn                                  
diffrn_orient_refln                                        1  "_diffrn_orient_refln.diffrn_id"                                       "_diffrn.id"                                                diffrn                                  
diffrn_radiation                                           1  "_diffrn_radiation.diffrn_id"                                          "_diffrn.id"                                                diffrn                                  
diffrn_radiation                                           2  "_diffrn_radiation.wavelength_id"                                      "_diffrn_radiation_wavelength.id"                           diffrn_radiation_wavelength             
diffrn_refln                                               1  "_diffrn_refln.diffrn_id"                                              "_diffrn.id"                                                diffrn                                  
diffrn_refln                                               2  "_diffrn_refln.attenuator_code"                                        "_diffrn_attenuator.code"                                   diffrn_attenuator                       
diffrn_refln                                               3  "_diffrn_refln.wavelength_id"                                          "_diffrn_radiation_wavelength.id"                           diffrn_radiation_wavelength             
diffrn_refln                                               4  "_diffrn_refln.scale_group_code"                                       "_diffrn_scale_group.code"                                  diffrn_scale_group                      
diffrn_refln                                               5  "_diffrn_refln.standard_code"                                          "_diffrn_standard_refln.code"                               diffrn_standard_refln                   
diffrn_reflns                                              1  "_diffrn_reflns.diffrn_id"                                             "_diffrn.id"                                                diffrn                                  
diffrn_source                                              1  "_diffrn_source.diffrn_id"                                             "_diffrn.id"                                                diffrn                                  
diffrn_standard_refln                                      1  "_diffrn_standard_refln.diffrn_id"                                     "_diffrn.id"                                                diffrn                                  
diffrn_standards                                           1  "_diffrn_standards.diffrn_id"                                          "_diffrn.id"                                                diffrn                                  
em_2d_crystal_entity                                       1  "_em_2d_crystal_entity.image_processing_id"                            "_em_image_processing.id"                                   em_image_processing                     
em_2d_projection_selection                                 1  "_em_2d_projection_selection.entry_id"                                 "_entry.id"                                                 entry                                   
em_3d_crystal_entity                                       1  "_em_3d_crystal_entity.image_processing_id"                            "_em_image_processing.id"                                   em_image_processing                     
em_3d_fitting                                              1  "_em_3d_fitting.entry_id"                                              "_entry.id"                                                 entry                                   
em_3d_fitting_list                                         1  "_em_3d_fitting_list.3d_fitting_id"                                    "_em_3d_fitting.id"                                         em_3d_fitting                           
em_3d_reconstruction                                       1  "_em_3d_reconstruction.citation_id"                                    "_citation.id"                                              citation                                
em_3d_reconstruction                                       2  "_em_3d_reconstruction.entry_id"                                       "_entry.id"                                                 entry                                   
em_3d_reconstruction                                       3  "_em_3d_reconstruction.image_processing_id"                            "_em_image_processing.id"                                   em_image_processing                     
em_admin                                                   1  "_em_admin.entry_id"                                                   "_entry.id"                                                 entry                                   
em_assembly                                                1  "_em_assembly.entry_id"                                                "_entry.id"                                                 entry                                   
em_buffer                                                  1  "_em_buffer.specimen_id"                                               "_em_specimen.id"                                           em_specimen                             
em_buffer_component                                        1  "_em_buffer_component.buffer_id"                                       "_em_buffer.id"                                             em_buffer                               
em_crystal_formation                                       1  "_em_crystal_formation.specimen_id"                                    "_em_specimen.id"                                           em_specimen                             
em_ctf_correction                                          1  "_em_ctf_correction.em_image_processing_id"                            "_em_image_processing.id"                                   em_image_processing                     
em_depositor_info                                          1  "_em_depositor_info.entry_id"                                          "_entry.id"                                                 entry                                   
em_detector                                                1  "_em_detector.entry_id"                                                "_entry.id"                                                 entry                                   
em_diffraction_stats                                       1  "_em_diffraction_stats.image_processing_id"                            "_em_image_processing.id"                                   em_image_processing                     
em_embedding                                               1  "_em_embedding.specimen_id"                                            "_em_specimen.id"                                           em_specimen                             
em_entity_assembly_molwt                                   1  "_em_entity_assembly_molwt.entity_assembly_id"                         "_em_entity_assembly.id"                                    em_entity_assembly                      
em_entity_assembly_naturalsource                           1  "_em_entity_assembly_naturalsource.entity_assembly_id"                 "_em_entity_assembly.id"                                    em_entity_assembly                      
em_entity_assembly_recombinant                             1  "_em_entity_assembly_recombinant.entity_assembly_id"                   "_em_entity_assembly.id"                                    em_entity_assembly                      
em_entity_assembly_synthetic                               1  "_em_entity_assembly_synthetic.entity_assembly_id"                     "_em_entity_assembly.id"                                    em_entity_assembly                      
em_euler_angle_assignment                                  1  "_em_euler_angle_assignment.image_processing_id"                       "_em_image_processing.id"                                   em_image_processing                     
em_experiment                                              1  "_em_experiment.entry_id"                                              "_entry.id"                                                 entry                                   
em_fiducial_markers                                        1  "_em_fiducial_markers.em_tomography_specimen_id"                       "_em_tomography_specimen.id"                                em_tomography_specimen                  
em_figure_depositor_info                                   1  "_em_figure_depositor_info.experiment_id"                              "_em_experiment.id"                                         em_experiment                           
em_final_classification                                    1  "_em_final_classification.image_processing_id"                         "_em_image_processing.id"                                   em_image_processing                     
em_focused_ion_beam                                        1  "_em_focused_ion_beam.em_tomography_specimen_id"                       "_em_tomography_specimen.id"                                em_tomography_specimen                  
em_grid_pretreatment                                       1  "_em_grid_pretreatment.sample_support_id"                              "_em_sample_support.id"                                     em_sample_support                       
em_helical_entity                                          1  "_em_helical_entity.image_processing_id"                               "_em_image_processing.id"                                   em_image_processing                     
em_high_pressure_freezing                                  1  "_em_high_pressure_freezing.em_tomography_specimen_id"                 "_em_tomography_specimen.id"                                em_tomography_specimen                  
em_image_processing                                        1  "_em_image_processing.image_recording_id"                              "_em_image_recording.id"                                    em_image_recording                      
em_image_recording                                         1  "_em_image_recording.imaging_id"                                       "_em_imaging.id"                                            em_imaging                              
em_image_scans                                             1  "_em_image_scans.citation_id"                                          "_citation.id"                                              citation                                
em_image_scans                                             2  "_em_image_scans.entry_id"                                             "_entry.id"                                                 entry                                   
em_image_scans                                             3  "_em_image_scans.image_recording_id"                                   "_em_image_recording.id"                                    em_image_recording                      
em_imaging                                                 1  "_em_imaging.citation_id"                                              "_citation.id"                                              citation                                
em_imaging                                                 2  "_em_imaging.entry_id"                                                 "_entry.id"                                                 entry                                   
em_imaging                                                 3  "_em_imaging.specimen_id"                                              "_em_specimen.id"                                           em_specimen                             
em_imaging_optics                                          1  "_em_imaging_optics.imaging_id"                                        "_em_imaging.id"                                            em_imaging                              
em_layer_lines                                             1  "_em_layer_lines.experiment_id"                                        "_em_experiment.id"                                         em_experiment                           
em_layer_lines_depositor_info                              1  "_em_layer_lines_depositor_info.experiment_id"                         "_em_experiment.id"                                         em_experiment                           
em_map                                                     1  "_em_map.entry_id"                                                     "_entry.id"                                                 entry                                   
em_map_depositor_info                                      1  "_em_map_depositor_info.entry_id"                                      "_entry.id"                                                 entry                                   
em_map_depositor_info                                      2  "_em_map_depositor_info.experiment_id"                                 "_em_experiment.id"                                         em_experiment                           
em_motion_correction                                       1  "_em_motion_correction.image_processing_id"                            "_em_image_processing.id"                                   em_image_processing                     
em_particle_selection                                      1  "_em_particle_selection.image_processing_id"                           "_em_image_processing.id"                                   em_image_processing                     
em_sample_preparation                                      1  "_em_sample_preparation.entry_id"                                      "_entry.id"                                                 entry                                   
em_sample_support                                          1  "_em_sample_support.citation_id"                                       "_citation.id"                                              citation                                
em_sample_support                                          2  "_em_sample_support.specimen_id"                                       "_em_specimen.id"                                           em_specimen                             
em_shadowing                                               1  "_em_shadowing.specimen_id"                                            "_em_specimen.id"                                           em_specimen                             
em_single_particle_entity                                  1  "_em_single_particle_entity.image_processing_id"                       "_em_3d_reconstruction.id"                                  em_3d_reconstruction                    
em_software                                                1  "_em_software.fitting_id"                                              "_em_3d_fitting.id"                                         em_3d_fitting                           
em_software                                                2  "_em_software.image_processing_id"                                     "_em_image_processing.id"                                   em_image_processing                     
em_software                                                3  "_em_software.imaging_id"                                              "_em_imaging.id"                                            em_imaging                              
em_specimen                                                1  "_em_specimen.experiment_id"                                           "_em_experiment.id"                                         em_experiment                           
em_staining                                                1  "_em_staining.specimen_id"                                             "_em_specimen.id"                                           em_specimen                             
em_start_model                                             1  "_em_start_model.image_processing_id"                                  "_em_image_processing.id"                                   em_image_processing                     
em_structure_factors                                       1  "_em_structure_factors.experiment_id"                                  "_em_experiment.id"                                         em_experiment                           
em_structure_factors_depositor_info                        1  "_em_structure_factors_depositor_info.experiment_id"                   "_em_experiment.id"                                         em_experiment                           
em_support_film                                            1  "_em_support_film.sample_support_id"                                   "_em_sample_support.id"                                     em_sample_support                       
em_tomography_specimen                                     1  "_em_tomography_specimen.specimen_id"                                  "_em_specimen.id"                                           em_specimen                             
em_ultramicrotomy                                          1  "_em_ultramicrotomy.em_tomography_specimen_id"                         "_em_tomography_specimen.id"                                em_tomography_specimen                  
em_virus_entity                                            1  "_em_virus_entity.entity_assembly_id"                                  "_em_entity_assembly.id"                                    em_entity_assembly                      
em_virus_natural_host                                      1  "_em_virus_natural_host.entity_assembly_id"                            "_em_entity_assembly.id"                                    em_entity_assembly                      
em_virus_shell                                             1  "_em_virus_shell.entity_assembly_id"                                   "_em_entity_assembly.id"                                    em_entity_assembly                      
em_virus_synthetic                                         1  "_em_virus_synthetic.entity_assembly_id"                               "_em_entity_assembly.id"                                    em_entity_assembly                      
em_vitrification                                           1  "_em_vitrification.citation_id"                                        "_citation.id"                                              citation                                
em_vitrification                                           2  "_em_vitrification.entry_id"                                           "_entry.id"                                                 entry                                   
em_vitrification                                           3  "_em_vitrification.specimen_id"                                        "_em_specimen.id"                                           em_specimen                             
em_volume_selection                                        1  "_em_volume_selection.image_processing_id"                             "_em_image_processing.id"                                   em_image_processing                     
entity                                                     1  "_entity.pdbx_parent_entity_id"                                        "_entity.id"                                                entity                                  
entity_keywords                                            1  "_entity_keywords.entity_id"                                           "_entity.id"                                                entity                                  
entity_link                                                1  "_entity_link.link_id"                                                 "_chem_link.id"                                             chem_link                               
entity_link                                                2  "_entity_link.entity_id_1"                                             "_entity.id"                                                entity                                  
entity_link                                                3  "_entity_link.entity_id_2"                                             "_entity.id"                                                entity                                  
entity_link                                                4  "_entity_link.entity_seq_num_1"                                        "_entity_poly_seq.num"                                      entity_poly_seq                         
entity_link                                                5  "_entity_link.entity_seq_num_2"                                        "_entity_poly_seq.num"                                      entity_poly_seq                         
entity_name_com                                            1  "_entity_name_com.entity_id"                                           "_entity.id"                                                entity                                  
entity_name_sys                                            1  "_entity_name_sys.entity_id"                                           "_entity.id"                                                entity                                  
entity_poly                                                1  "_entity_poly.entity_id"                                               "_entity.id"                                                entity                                  
entity_poly_seq                                            1  "_entity_poly_seq.mon_id"                                              "_chem_comp.id"                                             chem_comp                               
entity_poly_seq                                            2  "_entity_poly_seq.entity_id"                                           "_entity_poly.entity_id"                                    entity_poly                             
entity_src_gen                                             1  "_entity_src_gen.entity_id"                                            "_entity.id"                                                entity                                  
entity_src_gen                                             2  "_entity_src_gen.start_construct_id"                                   "_pdbx_construct.id"                                        pdbx_construct                          
entity_src_nat                                             1  "_entity_src_nat.entity_id"                                            "_entity.id"                                                entity                                  
entry_link                                                 1  "_entry_link.entry_id"                                                 "_entry.id"                                                 entry                                   
exptl                                                      1  "_exptl.entry_id"                                                      "_entry.id"                                                 entry                                   
exptl_crystal_face                                         1  "_exptl_crystal_face.crystal_id"                                       "_exptl_crystal.id"                                         exptl_crystal                           
exptl_crystal_grow                                         1  "_exptl_crystal_grow.crystal_id"                                       "_exptl_crystal.id"                                         exptl_crystal                           
exptl_crystal_grow_comp                                    1  "_exptl_crystal_grow_comp.crystal_id"                                  "_exptl_crystal.id"                                         exptl_crystal                           
geom                                                       1  "_geom.entry_id"                                                       "_entry.id"                                                 entry                                   
geom_angle                                                 1  "_geom_angle.atom_site_auth_asym_id_1"                                 "_atom_site.auth_asym_id"                                   atom_site                               
geom_angle                                                 1  "_geom_angle.atom_site_auth_atom_id_1"                                 "_atom_site.auth_atom_id"                                   atom_site                               
geom_angle                                                 1  "_geom_angle.atom_site_auth_comp_id_1"                                 "_atom_site.auth_comp_id"                                   atom_site                               
geom_angle                                                 1  "_geom_angle.atom_site_auth_seq_id_1"                                  "_atom_site.auth_seq_id"                                    atom_site                               
geom_angle                                                 1  "_geom_angle.atom_site_id_1"                                           "_atom_site.id"                                             atom_site                               
geom_angle                                                 1  "_geom_angle.atom_site_label_alt_id_1"                                 "_atom_site.label_alt_id"                                   atom_site                               
geom_angle                                                 1  "_geom_angle.atom_site_label_comp_id_1"                                "_atom_site.label_comp_id"                                  atom_site                               
geom_angle                                                 1  "_geom_angle.atom_site_label_atom_id_1"                                "_atom_site.label_atom_id"                                  atom_site                               
geom_angle                                                 1  "_geom_angle.atom_site_label_seq_id_1"                                 "_atom_site.label_seq_id"                                   atom_site                               
geom_angle                                                 1  "_geom_angle.atom_site_label_asym_id_1"                                "_atom_site.label_asym_id"                                  atom_site                               
geom_angle                                                 1  "_geom_angle.pdbx_atom_site_PDB_ins_code_1"                            "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_angle                                                 1  "_geom_angle.pdbx_PDB_model_num"                                       "_atom_site.pdbx_PDB_model_num"                             atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_auth_asym_id_2"                                 "_atom_site.auth_asym_id"                                   atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_auth_atom_id_2"                                 "_atom_site.auth_atom_id"                                   atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_auth_comp_id_2"                                 "_atom_site.auth_comp_id"                                   atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_auth_seq_id_2"                                  "_atom_site.auth_seq_id"                                    atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_id_2"                                           "_atom_site.id"                                             atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_label_alt_id_2"                                 "_atom_site.label_alt_id"                                   atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_label_comp_id_2"                                "_atom_site.label_comp_id"                                  atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_label_atom_id_2"                                "_atom_site.label_atom_id"                                  atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_label_seq_id_2"                                 "_atom_site.label_seq_id"                                   atom_site                               
geom_angle                                                 2  "_geom_angle.atom_site_label_asym_id_2"                                "_atom_site.label_asym_id"                                  atom_site                               
geom_angle                                                 2  "_geom_angle.pdbx_atom_site_PDB_ins_code_2"                            "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_auth_asym_id_3"                                 "_atom_site.auth_asym_id"                                   atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_auth_atom_id_3"                                 "_atom_site.auth_atom_id"                                   atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_auth_comp_id_3"                                 "_atom_site.auth_comp_id"                                   atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_auth_seq_id_3"                                  "_atom_site.auth_seq_id"                                    atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_id_3"                                           "_atom_site.id"                                             atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_label_alt_id_3"                                 "_atom_site.label_alt_id"                                   atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_label_comp_id_3"                                "_atom_site.label_comp_id"                                  atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_label_atom_id_3"                                "_atom_site.label_atom_id"                                  atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_label_seq_id_3"                                 "_atom_site.label_seq_id"                                   atom_site                               
geom_angle                                                 3  "_geom_angle.atom_site_label_asym_id_3"                                "_atom_site.label_asym_id"                                  atom_site                               
geom_angle                                                 3  "_geom_angle.pdbx_atom_site_PDB_ins_code_3"                            "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_auth_asym_id_1"                                  "_atom_site.auth_asym_id"                                   atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_auth_atom_id_1"                                  "_atom_site.auth_atom_id"                                   atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_auth_comp_id_1"                                  "_atom_site.auth_comp_id"                                   atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_auth_seq_id_1"                                   "_atom_site.auth_seq_id"                                    atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_id_1"                                            "_atom_site.id"                                             atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_label_alt_id_1"                                  "_atom_site.label_alt_id"                                   atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_label_comp_id_1"                                 "_atom_site.label_comp_id"                                  atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_label_atom_id_1"                                 "_atom_site.label_atom_id"                                  atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_label_seq_id_1"                                  "_atom_site.label_seq_id"                                   atom_site                               
geom_bond                                                  1  "_geom_bond.atom_site_label_asym_id_1"                                 "_atom_site.label_asym_id"                                  atom_site                               
geom_bond                                                  1  "_geom_bond.pdbx_atom_site_PDB_ins_code_1"                             "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_bond                                                  1  "_geom_bond.pdbx_PDB_model_num"                                        "_atom_site.pdbx_PDB_model_num"                             atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_auth_asym_id_2"                                  "_atom_site.auth_asym_id"                                   atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_auth_atom_id_2"                                  "_atom_site.auth_atom_id"                                   atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_auth_comp_id_2"                                  "_atom_site.auth_comp_id"                                   atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_auth_seq_id_2"                                   "_atom_site.auth_seq_id"                                    atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_id_2"                                            "_atom_site.id"                                             atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_label_alt_id_2"                                  "_atom_site.label_alt_id"                                   atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_label_comp_id_2"                                 "_atom_site.label_comp_id"                                  atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_label_atom_id_2"                                 "_atom_site.label_atom_id"                                  atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_label_seq_id_2"                                  "_atom_site.label_seq_id"                                   atom_site                               
geom_bond                                                  2  "_geom_bond.atom_site_label_asym_id_2"                                 "_atom_site.label_asym_id"                                  atom_site                               
geom_bond                                                  2  "_geom_bond.pdbx_atom_site_PDB_ins_code_2"                             "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_auth_asym_id_1"                               "_atom_site.auth_asym_id"                                   atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_auth_atom_id_1"                               "_atom_site.auth_atom_id"                                   atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_auth_comp_id_1"                               "_atom_site.auth_comp_id"                                   atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_auth_seq_id_1"                                "_atom_site.auth_seq_id"                                    atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_id_1"                                         "_atom_site.id"                                             atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_label_alt_id_1"                               "_atom_site.label_alt_id"                                   atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_label_comp_id_1"                              "_atom_site.label_comp_id"                                  atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_label_atom_id_1"                              "_atom_site.label_atom_id"                                  atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_label_seq_id_1"                               "_atom_site.label_seq_id"                                   atom_site                               
geom_contact                                               1  "_geom_contact.atom_site_label_asym_id_1"                              "_atom_site.label_asym_id"                                  atom_site                               
geom_contact                                               1  "_geom_contact.pdbx_atom_site_PDB_ins_code_1"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_contact                                               1  "_geom_contact.pdbx_PDB_model_num"                                     "_atom_site.pdbx_PDB_model_num"                             atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_auth_asym_id_2"                               "_atom_site.auth_asym_id"                                   atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_auth_atom_id_2"                               "_atom_site.auth_atom_id"                                   atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_auth_comp_id_2"                               "_atom_site.auth_comp_id"                                   atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_auth_seq_id_2"                                "_atom_site.auth_seq_id"                                    atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_id_2"                                         "_atom_site.id"                                             atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_label_alt_id_2"                               "_atom_site.label_alt_id"                                   atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_label_comp_id_2"                              "_atom_site.label_comp_id"                                  atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_label_atom_id_2"                              "_atom_site.label_atom_id"                                  atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_label_seq_id_2"                               "_atom_site.label_seq_id"                                   atom_site                               
geom_contact                                               2  "_geom_contact.atom_site_label_asym_id_2"                              "_atom_site.label_asym_id"                                  atom_site                               
geom_contact                                               2  "_geom_contact.pdbx_atom_site_PDB_ins_code_2"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_auth_asym_id_A"                                 "_atom_site.auth_asym_id"                                   atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_auth_atom_id_A"                                 "_atom_site.auth_atom_id"                                   atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_auth_comp_id_A"                                 "_atom_site.auth_comp_id"                                   atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_auth_seq_id_A"                                  "_atom_site.auth_seq_id"                                    atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_id_A"                                           "_atom_site.id"                                             atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_label_alt_id_A"                                 "_atom_site.label_alt_id"                                   atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_label_comp_id_A"                                "_atom_site.label_comp_id"                                  atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_label_atom_id_A"                                "_atom_site.label_atom_id"                                  atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_label_seq_id_A"                                 "_atom_site.label_seq_id"                                   atom_site                               
geom_hbond                                                 1  "_geom_hbond.atom_site_label_asym_id_A"                                "_atom_site.label_asym_id"                                  atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_auth_asym_id_D"                                 "_atom_site.auth_asym_id"                                   atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_auth_atom_id_D"                                 "_atom_site.auth_atom_id"                                   atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_auth_comp_id_D"                                 "_atom_site.auth_comp_id"                                   atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_auth_seq_id_D"                                  "_atom_site.auth_seq_id"                                    atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_id_D"                                           "_atom_site.id"                                             atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_label_alt_id_D"                                 "_atom_site.label_alt_id"                                   atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_label_comp_id_D"                                "_atom_site.label_comp_id"                                  atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_label_atom_id_D"                                "_atom_site.label_atom_id"                                  atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_label_seq_id_D"                                 "_atom_site.label_seq_id"                                   atom_site                               
geom_hbond                                                 2  "_geom_hbond.atom_site_label_asym_id_D"                                "_atom_site.label_asym_id"                                  atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_auth_asym_id_H"                                 "_atom_site.auth_asym_id"                                   atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_auth_atom_id_H"                                 "_atom_site.auth_atom_id"                                   atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_auth_comp_id_H"                                 "_atom_site.auth_comp_id"                                   atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_auth_seq_id_H"                                  "_atom_site.auth_seq_id"                                    atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_id_H"                                           "_atom_site.id"                                             atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_label_alt_id_H"                                 "_atom_site.label_alt_id"                                   atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_label_comp_id_H"                                "_atom_site.label_comp_id"                                  atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_label_atom_id_H"                                "_atom_site.label_atom_id"                                  atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_label_seq_id_H"                                 "_atom_site.label_seq_id"                                   atom_site                               
geom_hbond                                                 3  "_geom_hbond.atom_site_label_asym_id_H"                                "_atom_site.label_asym_id"                                  atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_auth_asym_id_1"                               "_atom_site.auth_asym_id"                                   atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_auth_atom_id_1"                               "_atom_site.auth_atom_id"                                   atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_auth_comp_id_1"                               "_atom_site.auth_comp_id"                                   atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_auth_seq_id_1"                                "_atom_site.auth_seq_id"                                    atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_id_1"                                         "_atom_site.id"                                             atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_label_alt_id_1"                               "_atom_site.label_alt_id"                                   atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_label_comp_id_1"                              "_atom_site.label_comp_id"                                  atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_label_atom_id_1"                              "_atom_site.label_atom_id"                                  atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_label_seq_id_1"                               "_atom_site.label_seq_id"                                   atom_site                               
geom_torsion                                               1  "_geom_torsion.atom_site_label_asym_id_1"                              "_atom_site.label_asym_id"                                  atom_site                               
geom_torsion                                               1  "_geom_torsion.pdbx_atom_site_PDB_ins_code_1"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_torsion                                               1  "_geom_torsion.pdbx_PDB_model_num"                                     "_atom_site.pdbx_PDB_model_num"                             atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_auth_asym_id_2"                               "_atom_site.auth_asym_id"                                   atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_auth_atom_id_2"                               "_atom_site.auth_atom_id"                                   atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_auth_comp_id_2"                               "_atom_site.auth_comp_id"                                   atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_auth_seq_id_2"                                "_atom_site.auth_seq_id"                                    atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_id_2"                                         "_atom_site.id"                                             atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_label_alt_id_2"                               "_atom_site.label_alt_id"                                   atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_label_comp_id_2"                              "_atom_site.label_comp_id"                                  atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_label_atom_id_2"                              "_atom_site.label_atom_id"                                  atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_label_seq_id_2"                               "_atom_site.label_seq_id"                                   atom_site                               
geom_torsion                                               2  "_geom_torsion.atom_site_label_asym_id_2"                              "_atom_site.label_asym_id"                                  atom_site                               
geom_torsion                                               2  "_geom_torsion.pdbx_atom_site_PDB_ins_code_2"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_auth_asym_id_3"                               "_atom_site.auth_asym_id"                                   atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_auth_atom_id_3"                               "_atom_site.auth_atom_id"                                   atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_auth_comp_id_3"                               "_atom_site.auth_comp_id"                                   atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_auth_seq_id_3"                                "_atom_site.auth_seq_id"                                    atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_id_3"                                         "_atom_site.id"                                             atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_label_alt_id_3"                               "_atom_site.label_alt_id"                                   atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_label_comp_id_3"                              "_atom_site.label_comp_id"                                  atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_label_atom_id_3"                              "_atom_site.label_atom_id"                                  atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_label_seq_id_3"                               "_atom_site.label_seq_id"                                   atom_site                               
geom_torsion                                               3  "_geom_torsion.atom_site_label_asym_id_3"                              "_atom_site.label_asym_id"                                  atom_site                               
geom_torsion                                               3  "_geom_torsion.pdbx_atom_site_PDB_ins_code_3"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_auth_asym_id_4"                               "_atom_site.auth_asym_id"                                   atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_auth_atom_id_4"                               "_atom_site.auth_atom_id"                                   atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_auth_comp_id_4"                               "_atom_site.auth_comp_id"                                   atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_auth_seq_id_4"                                "_atom_site.auth_seq_id"                                    atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_id_4"                                         "_atom_site.id"                                             atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_label_alt_id_4"                               "_atom_site.label_alt_id"                                   atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_label_comp_id_4"                              "_atom_site.label_comp_id"                                  atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_label_atom_id_4"                              "_atom_site.label_atom_id"                                  atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_label_seq_id_4"                               "_atom_site.label_seq_id"                                   atom_site                               
geom_torsion                                               4  "_geom_torsion.atom_site_label_asym_id_4"                              "_atom_site.label_asym_id"                                  atom_site                               
geom_torsion                                               4  "_geom_torsion.pdbx_atom_site_PDB_ins_code_4"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
journal                                                    1  "_journal.entry_id"                                                    "_entry.id"                                                 entry                                   
ndb_struct_conf_na                                         1  "_ndb_struct_conf_na.entry_id"                                         "_entry.id"                                                 entry                                   
ndb_struct_feature_na                                      1  "_ndb_struct_feature_na.entry_id"                                      "_entry.id"                                                 entry                                   
ndb_struct_na_base_pair                                    1  "_ndb_struct_na_base_pair.model_number"                                "_atom_site.pdbx_PDB_model_num"                             atom_site                               
ndb_struct_na_base_pair                                    1  "_ndb_struct_na_base_pair.i_label_asym_id"                             "_atom_site.label_asym_id"                                  atom_site                               
ndb_struct_na_base_pair                                    1  "_ndb_struct_na_base_pair.i_label_comp_id"                             "_atom_site.label_comp_id"                                  atom_site                               
ndb_struct_na_base_pair                                    1  "_ndb_struct_na_base_pair.i_label_seq_id"                              "_atom_site.label_seq_id"                                   atom_site                               
ndb_struct_na_base_pair                                    1  "_ndb_struct_na_base_pair.i_auth_asym_id"                              "_atom_site.auth_asym_id"                                   atom_site                               
ndb_struct_na_base_pair                                    1  "_ndb_struct_na_base_pair.i_auth_seq_id"                               "_atom_site.auth_seq_id"                                    atom_site                               
ndb_struct_na_base_pair                                    2  "_ndb_struct_na_base_pair.j_label_asym_id"                             "_atom_site.label_asym_id"                                  atom_site                               
ndb_struct_na_base_pair                                    2  "_ndb_struct_na_base_pair.j_label_comp_id"                             "_atom_site.label_comp_id"                                  atom_site                               
ndb_struct_na_base_pair                                    2  "_ndb_struct_na_base_pair.j_label_seq_id"                              "_atom_site.label_seq_id"                                   atom_site                               
ndb_struct_na_base_pair                                    2  "_ndb_struct_na_base_pair.j_auth_asym_id"                              "_atom_site.auth_asym_id"                                   atom_site                               
ndb_struct_na_base_pair                                    2  "_ndb_struct_na_base_pair.j_auth_seq_id"                               "_atom_site.auth_seq_id"                                    atom_site                               
ndb_struct_na_base_pair_step                               1  "_ndb_struct_na_base_pair_step.model_number"                           "_atom_site.pdbx_PDB_model_num"                             atom_site                               
ndb_struct_na_base_pair_step                               1  "_ndb_struct_na_base_pair_step.i_label_asym_id_1"                      "_atom_site.label_asym_id"                                  atom_site                               
ndb_struct_na_base_pair_step                               1  "_ndb_struct_na_base_pair_step.i_label_comp_id_1"                      "_atom_site.label_comp_id"                                  atom_site                               
ndb_struct_na_base_pair_step                               1  "_ndb_struct_na_base_pair_step.i_label_seq_id_1"                       "_atom_site.label_seq_id"                                   atom_site                               
ndb_struct_na_base_pair_step                               1  "_ndb_struct_na_base_pair_step.i_auth_asym_id_1"                       "_atom_site.auth_asym_id"                                   atom_site                               
ndb_struct_na_base_pair_step                               1  "_ndb_struct_na_base_pair_step.i_auth_seq_id_1"                        "_atom_site.auth_seq_id"                                    atom_site                               
ndb_struct_na_base_pair_step                               2  "_ndb_struct_na_base_pair_step.j_label_asym_id_1"                      "_atom_site.label_asym_id"                                  atom_site                               
ndb_struct_na_base_pair_step                               2  "_ndb_struct_na_base_pair_step.j_label_comp_id_1"                      "_atom_site.label_comp_id"                                  atom_site                               
ndb_struct_na_base_pair_step                               2  "_ndb_struct_na_base_pair_step.j_label_seq_id_1"                       "_atom_site.label_seq_id"                                   atom_site                               
ndb_struct_na_base_pair_step                               2  "_ndb_struct_na_base_pair_step.j_auth_asym_id_1"                       "_atom_site.auth_asym_id"                                   atom_site                               
ndb_struct_na_base_pair_step                               2  "_ndb_struct_na_base_pair_step.j_auth_seq_id_1"                        "_atom_site.auth_seq_id"                                    atom_site                               
ndb_struct_na_base_pair_step                               3  "_ndb_struct_na_base_pair_step.i_label_asym_id_2"                      "_atom_site.label_asym_id"                                  atom_site                               
ndb_struct_na_base_pair_step                               3  "_ndb_struct_na_base_pair_step.i_label_comp_id_2"                      "_atom_site.label_comp_id"                                  atom_site                               
ndb_struct_na_base_pair_step                               3  "_ndb_struct_na_base_pair_step.i_label_seq_id_2"                       "_atom_site.label_seq_id"                                   atom_site                               
ndb_struct_na_base_pair_step                               3  "_ndb_struct_na_base_pair_step.i_auth_asym_id_2"                       "_atom_site.auth_asym_id"                                   atom_site                               
ndb_struct_na_base_pair_step                               3  "_ndb_struct_na_base_pair_step.i_auth_seq_id_2"                        "_atom_site.auth_seq_id"                                    atom_site                               
ndb_struct_na_base_pair_step                               4  "_ndb_struct_na_base_pair_step.j_label_asym_id_2"                      "_atom_site.label_asym_id"                                  atom_site                               
ndb_struct_na_base_pair_step                               4  "_ndb_struct_na_base_pair_step.j_label_comp_id_2"                      "_atom_site.label_comp_id"                                  atom_site                               
ndb_struct_na_base_pair_step                               4  "_ndb_struct_na_base_pair_step.j_label_seq_id_2"                       "_atom_site.label_seq_id"                                   atom_site                               
ndb_struct_na_base_pair_step                               4  "_ndb_struct_na_base_pair_step.j_auth_asym_id_2"                       "_atom_site.auth_asym_id"                                   atom_site                               
ndb_struct_na_base_pair_step                               4  "_ndb_struct_na_base_pair_step.j_auth_seq_id_2"                        "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.id"                                         "_atom_site.id"                                             atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.type_symbol"                                "_atom_site.type_symbol"                                    atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.auth_comp_id"                               "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.auth_seq_id"                                "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.auth_atom_id"                               "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.auth_asym_id"                               "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.PDB_ins_code"                               "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.label_asym_id"                              "_atom_site.label_asym_id"                                  atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.label_atom_id"                              "_atom_site.label_atom_id"                                  atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.label_comp_id"                              "_atom_site.label_comp_id"                                  atom_site                               
pdbx_atom_site_aniso_tls                                   1  "_pdbx_atom_site_aniso_tls.label_seq_id"                               "_atom_site.label_seq_id"                                   atom_site                               
pdbx_atom_site_aniso_tls                                   2  "_pdbx_atom_site_aniso_tls.label_alt_id"                               "_atom_sites_alt.id"                                        atom_sites_alt                          
pdbx_atom_site_aniso_tls                                   3  "_pdbx_atom_site_aniso_tls.tls_group_id"                               "_pdbx_refine_tls.id"                                       pdbx_refine_tls                         
pdbx_audit                                                 1  "_pdbx_audit.current_version"                                          "_audit.revision_id"                                        audit                                   
pdbx_audit                                                 2  "_pdbx_audit.entry_id"                                                 "_entry.id"                                                 entry                                   
pdbx_audit_revision_category                               1  "_pdbx_audit_revision_category.data_content_type"                      "_pdbx_audit_revision_history.data_content_type"            pdbx_audit_revision_history             
pdbx_audit_revision_category                               1  "_pdbx_audit_revision_category.revision_ordinal"                       "_pdbx_audit_revision_history.ordinal"                      pdbx_audit_revision_history             
pdbx_audit_revision_details                                1  "_pdbx_audit_revision_details.data_content_type"                       "_pdbx_audit_revision_history.data_content_type"            pdbx_audit_revision_history             
pdbx_audit_revision_details                                1  "_pdbx_audit_revision_details.revision_ordinal"                        "_pdbx_audit_revision_history.ordinal"                      pdbx_audit_revision_history             
pdbx_audit_revision_group                                  1  "_pdbx_audit_revision_group.data_content_type"                         "_pdbx_audit_revision_history.data_content_type"            pdbx_audit_revision_history             
pdbx_audit_revision_group                                  1  "_pdbx_audit_revision_group.revision_ordinal"                          "_pdbx_audit_revision_history.ordinal"                      pdbx_audit_revision_history             
pdbx_audit_revision_item                                   1  "_pdbx_audit_revision_item.data_content_type"                          "_pdbx_audit_revision_history.data_content_type"            pdbx_audit_revision_history             
pdbx_audit_revision_item                                   1  "_pdbx_audit_revision_item.revision_ordinal"                           "_pdbx_audit_revision_history.ordinal"                      pdbx_audit_revision_history             
pdbx_buffer_components                                     1  "_pdbx_buffer_components.buffer_id"                                    "_pdbx_buffer.id"                                           pdbx_buffer                             
pdbx_chem_comp_atom_edit                                   1  "_pdbx_chem_comp_atom_edit.comp_id"                                    "_pdbx_chem_comp_import.comp_id"                            pdbx_chem_comp_import                   
pdbx_chem_comp_audit                                       1  "_pdbx_chem_comp_audit.comp_id"                                        "_chem_comp.id"                                             chem_comp                               
pdbx_chem_comp_bond_edit                                   1  "_pdbx_chem_comp_bond_edit.comp_id"                                    "_pdbx_chem_comp_import.comp_id"                            pdbx_chem_comp_import                   
pdbx_chem_comp_descriptor                                  1  "_pdbx_chem_comp_descriptor.comp_id"                                   "_chem_comp.id"                                             chem_comp                               
pdbx_chem_comp_feature                                     1  "_pdbx_chem_comp_feature.comp_id"                                      "_chem_comp.id"                                             chem_comp                               
pdbx_chem_comp_identifier                                  1  "_pdbx_chem_comp_identifier.comp_id"                                   "_chem_comp.id"                                             chem_comp                               
pdbx_chem_comp_import                                      1  "_pdbx_chem_comp_import.comp_id"                                       "_chem_comp.id"                                             chem_comp                               
pdbx_chem_comp_model_atom                                  1  "_pdbx_chem_comp_model_atom.model_id"                                  "_pdbx_chem_comp_model.id"                                  pdbx_chem_comp_model                    
pdbx_chem_comp_model_audit                                 1  "_pdbx_chem_comp_model_audit.model_id"                                 "_pdbx_chem_comp_model_atom.model_id"                       pdbx_chem_comp_model_atom               
pdbx_chem_comp_model_bond                                  1  "_pdbx_chem_comp_model_bond.atom_id_1"                                 "_pdbx_chem_comp_model_atom.atom_id"                        pdbx_chem_comp_model_atom               
pdbx_chem_comp_model_bond                                  1  "_pdbx_chem_comp_model_bond.atom_id_2"                                 "_pdbx_chem_comp_model_atom.atom_id"                        pdbx_chem_comp_model_atom               
pdbx_chem_comp_model_bond                                  1  "_pdbx_chem_comp_model_bond.model_id"                                  "_pdbx_chem_comp_model_atom.model_id"                       pdbx_chem_comp_model_atom               
pdbx_chem_comp_model_descriptor                            1  "_pdbx_chem_comp_model_descriptor.model_id"                            "_pdbx_chem_comp_model.id"                                  pdbx_chem_comp_model                    
pdbx_chem_comp_model_feature                               1  "_pdbx_chem_comp_model_feature.model_id"                               "_pdbx_chem_comp_model.id"                                  pdbx_chem_comp_model                    
pdbx_chem_comp_model_reference                             1  "_pdbx_chem_comp_model_reference.model_id"                             "_pdbx_chem_comp_model.id"                                  pdbx_chem_comp_model                    
pdbx_construct                                             1  "_pdbx_construct.entity_id"                                            "_entity.id"                                                entity                                  
pdbx_construct                                             2  "_pdbx_construct.entry_id"                                             "_entry.id"                                                 entry                                   
pdbx_construct                                             3  "_pdbx_construct.robot_id"                                             "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_construct_feature                                     1  "_pdbx_construct_feature.entry_id"                                     "_entry.id"                                                 entry                                   
pdbx_construct_feature                                     2  "_pdbx_construct_feature.construct_id"                                 "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_coordinate_model                                      1  "_pdbx_coordinate_model.asym_id"                                       "_struct_asym.id"                                           struct_asym                             
pdbx_database_doi                                          1  "_pdbx_database_doi.db_name"                                           "_database_2.database_id"                                   database_2                              
pdbx_database_message                                      1  "_pdbx_database_message.entry_id"                                      "_entry.id"                                                 entry                                   
pdbx_database_proc                                         1  "_pdbx_database_proc.entry_id"                                         "_entry.id"                                                 entry                                   
pdbx_database_status                                       1  "_pdbx_database_status.entry_id"                                       "_entry.id"                                                 entry                                   
pdbx_database_status_history                               1  "_pdbx_database_status_history.entry_id"                               "_entry.id"                                                 entry                                   
pdbx_deposit_group_index                                   1  "_pdbx_deposit_group_index.group_id"                                   "_pdbx_deposit_group.group_id"                              pdbx_deposit_group                      
pdbx_diffrn_reflns_shell                                   1  "_pdbx_diffrn_reflns_shell.diffrn_id"                                  "_diffrn.id"                                                diffrn                                  
pdbx_domain_range                                          1  "_pdbx_domain_range.beg_label_alt_id"                                  "_atom_site.label_alt_id"                                   atom_site                               
pdbx_domain_range                                          1  "_pdbx_domain_range.beg_label_asym_id"                                 "_atom_site.label_asym_id"                                  atom_site                               
pdbx_domain_range                                          1  "_pdbx_domain_range.beg_label_comp_id"                                 "_atom_site.label_comp_id"                                  atom_site                               
pdbx_domain_range                                          1  "_pdbx_domain_range.beg_label_seq_id"                                  "_atom_site.label_seq_id"                                   atom_site                               
pdbx_domain_range                                          1  "_pdbx_domain_range.beg_auth_asym_id"                                  "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_domain_range                                          1  "_pdbx_domain_range.beg_auth_comp_id"                                  "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_domain_range                                          1  "_pdbx_domain_range.beg_auth_seq_id"                                   "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_domain_range                                          2  "_pdbx_domain_range.end_label_alt_id"                                  "_atom_site.label_alt_id"                                   atom_site                               
pdbx_domain_range                                          2  "_pdbx_domain_range.end_label_asym_id"                                 "_atom_site.label_asym_id"                                  atom_site                               
pdbx_domain_range                                          2  "_pdbx_domain_range.end_label_comp_id"                                 "_atom_site.label_comp_id"                                  atom_site                               
pdbx_domain_range                                          2  "_pdbx_domain_range.end_label_seq_id"                                  "_atom_site.label_seq_id"                                   atom_site                               
pdbx_domain_range                                          2  "_pdbx_domain_range.end_auth_asym_id"                                  "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_domain_range                                          2  "_pdbx_domain_range.end_auth_comp_id"                                  "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_domain_range                                          2  "_pdbx_domain_range.end_auth_seq_id"                                   "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_domain_range                                          3  "_pdbx_domain_range.domain_id"                                         "_pdbx_domain.id"                                           pdbx_domain                             
pdbx_entity_assembly                                       1  "_pdbx_entity_assembly.entity_id"                                      "_entity.id"                                                entity                                  
pdbx_entity_assembly                                       2  "_pdbx_entity_assembly.biol_id"                                        "_struct_biol.id"                                           struct_biol                             
pdbx_entity_instance_feature                               1  "_pdbx_entity_instance_feature.asym_id"                                "_atom_site.label_asym_id"                                  atom_site                               
pdbx_entity_instance_feature                               1  "_pdbx_entity_instance_feature.auth_asym_id"                           "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_entity_instance_feature                               1  "_pdbx_entity_instance_feature.auth_comp_id"                           "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_entity_instance_feature                               1  "_pdbx_entity_instance_feature.comp_id"                                "_atom_site.label_comp_id"                                  atom_site                               
pdbx_entity_instance_feature                               1  "_pdbx_entity_instance_feature.seq_num"                                "_atom_site.label_seq_id"                                   atom_site                               
pdbx_entity_name                                           1  "_pdbx_entity_name.entity_id"                                          "_entity.id"                                                entity                                  
pdbx_entity_nonpoly                                        1  "_pdbx_entity_nonpoly.comp_id"                                         "_chem_comp.id"                                             chem_comp                               
pdbx_entity_nonpoly                                        2  "_pdbx_entity_nonpoly.entity_id"                                       "_entity.id"                                                entity                                  
pdbx_entity_nonpoly                                        3  "_pdbx_entity_nonpoly.entity_id"                                       "_pdbx_nonpoly_scheme.entity_id"                            pdbx_nonpoly_scheme                     
pdbx_entity_nonpoly                                        3  "_pdbx_entity_nonpoly.comp_id"                                         "_pdbx_nonpoly_scheme.mon_id"                               pdbx_nonpoly_scheme                     
pdbx_entity_prod_protocol                                  1  "_pdbx_entity_prod_protocol.entity_id"                                 "_entity.id"                                                entity                                  
pdbx_entity_prod_protocol                                  2  "_pdbx_entity_prod_protocol.entry_id"                                  "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_character                              1  "_pdbx_entity_src_gen_character.entity_id"                             "_entity.id"                                                entity                                  
pdbx_entity_src_gen_character                              2  "_pdbx_entity_src_gen_character.entry_id"                              "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_character                              3  "_pdbx_entity_src_gen_character.robot_id"                              "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_chrom                                  1  "_pdbx_entity_src_gen_chrom.entity_id"                                 "_entity.id"                                                entity                                  
pdbx_entity_src_gen_chrom                                  2  "_pdbx_entity_src_gen_chrom.entry_id"                                  "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_chrom                                  3  "_pdbx_entity_src_gen_chrom.equilibration_buffer_id"                   "_pdbx_buffer.id"                                           pdbx_buffer                             
pdbx_entity_src_gen_chrom                                  4  "_pdbx_entity_src_gen_chrom.elution_buffer_id"                         "_pdbx_buffer.id"                                           pdbx_buffer                             
pdbx_entity_src_gen_chrom                                  5  "_pdbx_entity_src_gen_chrom.end_construct_id"                          "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_chrom                                  6  "_pdbx_entity_src_gen_chrom.robot_id"                                  "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_clone                                  1  "_pdbx_entity_src_gen_clone.entity_id"                                 "_entity.id"                                                entity                                  
pdbx_entity_src_gen_clone                                  2  "_pdbx_entity_src_gen_clone.entry_id"                                  "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_clone                                  3  "_pdbx_entity_src_gen_clone.end_construct_id"                          "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_clone                                  4  "_pdbx_entity_src_gen_clone.robot_id"                                  "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_clone_ligation                         1  "_pdbx_entity_src_gen_clone_ligation.entry_id"                         "_pdbx_entity_src_gen_clone.entry_id"                       pdbx_entity_src_gen_clone               
pdbx_entity_src_gen_clone_ligation                         1  "_pdbx_entity_src_gen_clone_ligation.entity_id"                        "_pdbx_entity_src_gen_clone.entity_id"                      pdbx_entity_src_gen_clone               
pdbx_entity_src_gen_clone_ligation                         1  "_pdbx_entity_src_gen_clone_ligation.step_id"                          "_pdbx_entity_src_gen_clone.step_id"                        pdbx_entity_src_gen_clone               
pdbx_entity_src_gen_clone_recombination                    1  "_pdbx_entity_src_gen_clone_recombination.entry_id"                    "_pdbx_entity_src_gen_clone.entry_id"                       pdbx_entity_src_gen_clone               
pdbx_entity_src_gen_clone_recombination                    1  "_pdbx_entity_src_gen_clone_recombination.entity_id"                   "_pdbx_entity_src_gen_clone.entity_id"                      pdbx_entity_src_gen_clone               
pdbx_entity_src_gen_clone_recombination                    1  "_pdbx_entity_src_gen_clone_recombination.step_id"                     "_pdbx_entity_src_gen_clone.step_id"                        pdbx_entity_src_gen_clone               
pdbx_entity_src_gen_express                                1  "_pdbx_entity_src_gen_express.entity_id"                               "_entity.id"                                                entity                                  
pdbx_entity_src_gen_express                                2  "_pdbx_entity_src_gen_express.entry_id"                                "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_express                                3  "_pdbx_entity_src_gen_express.end_construct_id"                        "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_express                                4  "_pdbx_entity_src_gen_express.plasmid_id"                              "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_express                                5  "_pdbx_entity_src_gen_express.robot_id"                                "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_express_timepoint                      1  "_pdbx_entity_src_gen_express_timepoint.entry_id"                      "_pdbx_entity_src_gen_express.entry_id"                     pdbx_entity_src_gen_express             
pdbx_entity_src_gen_express_timepoint                      1  "_pdbx_entity_src_gen_express_timepoint.entity_id"                     "_pdbx_entity_src_gen_express.entity_id"                    pdbx_entity_src_gen_express             
pdbx_entity_src_gen_express_timepoint                      1  "_pdbx_entity_src_gen_express_timepoint.step_id"                       "_pdbx_entity_src_gen_express.step_id"                      pdbx_entity_src_gen_express             
pdbx_entity_src_gen_fract                                  1  "_pdbx_entity_src_gen_fract.entity_id"                                 "_entity.id"                                                entity                                  
pdbx_entity_src_gen_fract                                  2  "_pdbx_entity_src_gen_fract.entry_id"                                  "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_fract                                  3  "_pdbx_entity_src_gen_fract.end_construct_id"                          "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_fract                                  4  "_pdbx_entity_src_gen_fract.robot_id"                                  "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_lysis                                  1  "_pdbx_entity_src_gen_lysis.entity_id"                                 "_entity.id"                                                entity                                  
pdbx_entity_src_gen_lysis                                  2  "_pdbx_entity_src_gen_lysis.entry_id"                                  "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_lysis                                  3  "_pdbx_entity_src_gen_lysis.buffer_id"                                 "_pdbx_buffer.id"                                           pdbx_buffer                             
pdbx_entity_src_gen_lysis                                  4  "_pdbx_entity_src_gen_lysis.end_construct_id"                          "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_lysis                                  5  "_pdbx_entity_src_gen_lysis.robot_id"                                  "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_prod_digest                            1  "_pdbx_entity_src_gen_prod_digest.entity_id"                           "_entity.id"                                                entity                                  
pdbx_entity_src_gen_prod_digest                            2  "_pdbx_entity_src_gen_prod_digest.entry_id"                            "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_prod_digest                            3  "_pdbx_entity_src_gen_prod_digest.end_construct_id"                    "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_prod_digest                            4  "_pdbx_entity_src_gen_prod_digest.robot_id"                            "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_prod_other                             1  "_pdbx_entity_src_gen_prod_other.entity_id"                            "_entity.id"                                                entity                                  
pdbx_entity_src_gen_prod_other                             2  "_pdbx_entity_src_gen_prod_other.entry_id"                             "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_prod_other                             3  "_pdbx_entity_src_gen_prod_other.end_construct_id"                     "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_prod_other                             4  "_pdbx_entity_src_gen_prod_other.robot_id"                             "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_prod_other_parameter                   1  "_pdbx_entity_src_gen_prod_other_parameter.entry_id"                   "_pdbx_entity_src_gen_prod_other.entry_id"                  pdbx_entity_src_gen_prod_other          
pdbx_entity_src_gen_prod_other_parameter                   1  "_pdbx_entity_src_gen_prod_other_parameter.entity_id"                  "_pdbx_entity_src_gen_prod_other.entity_id"                 pdbx_entity_src_gen_prod_other          
pdbx_entity_src_gen_prod_other_parameter                   1  "_pdbx_entity_src_gen_prod_other_parameter.step_id"                    "_pdbx_entity_src_gen_prod_other.step_id"                   pdbx_entity_src_gen_prod_other          
pdbx_entity_src_gen_prod_pcr                               1  "_pdbx_entity_src_gen_prod_pcr.entity_id"                              "_entity.id"                                                entity                                  
pdbx_entity_src_gen_prod_pcr                               2  "_pdbx_entity_src_gen_prod_pcr.entry_id"                               "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_prod_pcr                               3  "_pdbx_entity_src_gen_prod_pcr.end_construct_id"                       "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_prod_pcr                               4  "_pdbx_entity_src_gen_prod_pcr.forward_primer_id"                      "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_prod_pcr                               5  "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id"                      "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_prod_pcr                               6  "_pdbx_entity_src_gen_prod_pcr.robot_id"                               "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_proteolysis                            1  "_pdbx_entity_src_gen_proteolysis.entity_id"                           "_entity.id"                                                entity                                  
pdbx_entity_src_gen_proteolysis                            2  "_pdbx_entity_src_gen_proteolysis.entry_id"                            "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_proteolysis                            3  "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id"                  "_pdbx_buffer.id"                                           pdbx_buffer                             
pdbx_entity_src_gen_proteolysis                            4  "_pdbx_entity_src_gen_proteolysis.end_construct_id"                    "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_proteolysis                            5  "_pdbx_entity_src_gen_proteolysis.robot_id"                            "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_pure                                   1  "_pdbx_entity_src_gen_pure.entity_id"                                  "_entity.id"                                                entity                                  
pdbx_entity_src_gen_pure                                   2  "_pdbx_entity_src_gen_pure.entry_id"                                   "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_pure                                   3  "_pdbx_entity_src_gen_pure.storage_buffer_id"                          "_pdbx_buffer.id"                                           pdbx_buffer                             
pdbx_entity_src_gen_pure                                   4  "_pdbx_entity_src_gen_pure.conc_device_id"                             "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_gen_refold                                 1  "_pdbx_entity_src_gen_refold.entity_id"                                "_entity.id"                                                entity                                  
pdbx_entity_src_gen_refold                                 2  "_pdbx_entity_src_gen_refold.entry_id"                                 "_entry.id"                                                 entry                                   
pdbx_entity_src_gen_refold                                 3  "_pdbx_entity_src_gen_refold.denature_buffer_id"                       "_pdbx_buffer.id"                                           pdbx_buffer                             
pdbx_entity_src_gen_refold                                 4  "_pdbx_entity_src_gen_refold.refold_buffer_id"                         "_pdbx_buffer.id"                                           pdbx_buffer                             
pdbx_entity_src_gen_refold                                 5  "_pdbx_entity_src_gen_refold.storage_buffer_id"                        "_pdbx_buffer.id"                                           pdbx_buffer                             
pdbx_entity_src_gen_refold                                 6  "_pdbx_entity_src_gen_refold.end_construct_id"                         "_pdbx_construct.id"                                        pdbx_construct                          
pdbx_entity_src_gen_refold                                 7  "_pdbx_entity_src_gen_refold.robot_id"                                 "_pdbx_robot_system.id"                                     pdbx_robot_system                       
pdbx_entity_src_syn                                        1  "_pdbx_entity_src_syn.entity_id"                                       "_entity.id"                                                entity                                  
pdbx_entry_details                                         1  "_pdbx_entry_details.entry_id"                                         "_entry.id"                                                 entry                                   
pdbx_exptl_crystal_cryo_treatment                          1  "_pdbx_exptl_crystal_cryo_treatment.crystal_id"                        "_exptl_crystal.id"                                         exptl_crystal                           
pdbx_exptl_crystal_grow_comp                               1  "_pdbx_exptl_crystal_grow_comp.crystal_id"                             "_exptl_crystal.id"                                         exptl_crystal                           
pdbx_exptl_crystal_grow_comp                               2  "_pdbx_exptl_crystal_grow_comp.sol_id"                                 "_pdbx_exptl_crystal_grow_sol.sol_id"                       pdbx_exptl_crystal_grow_sol             
pdbx_exptl_crystal_grow_sol                                1  "_pdbx_exptl_crystal_grow_sol.crystal_id"                              "_exptl_crystal.id"                                         exptl_crystal                           
pdbx_exptl_pd                                              1  "_pdbx_exptl_pd.entry_id"                                              "_entry.id"                                                 entry                                   
pdbx_feature_assembly                                      1  "_pdbx_feature_assembly.feature_citation_id"                           "_citation.id"                                              citation                                
pdbx_feature_assembly                                      2  "_pdbx_feature_assembly.feature_software_id"                           "_software.name"                                            software                                
pdbx_feature_assembly                                      3  "_pdbx_feature_assembly.assembly_id"                                   "_struct_biol.id"                                           struct_biol                             
pdbx_feature_domain                                        1  "_pdbx_feature_domain.feature_citation_id"                             "_citation.id"                                              citation                                
pdbx_feature_domain                                        2  "_pdbx_feature_domain.domain_id"                                       "_pdbx_domain.id"                                           pdbx_domain                             
pdbx_feature_domain                                        3  "_pdbx_feature_domain.feature_software_id"                             "_software.name"                                            software                                
pdbx_feature_entry                                         1  "_pdbx_feature_entry.feature_citation_id"                              "_citation.id"                                              citation                                
pdbx_feature_entry                                         2  "_pdbx_feature_entry.feature_software_id"                              "_software.name"                                            software                                
pdbx_feature_monomer                                       1  "_pdbx_feature_monomer.label_alt_id"                                   "_atom_site.label_alt_id"                                   atom_site                               
pdbx_feature_monomer                                       1  "_pdbx_feature_monomer.label_asym_id"                                  "_atom_site.label_asym_id"                                  atom_site                               
pdbx_feature_monomer                                       1  "_pdbx_feature_monomer.label_comp_id"                                  "_atom_site.label_comp_id"                                  atom_site                               
pdbx_feature_monomer                                       1  "_pdbx_feature_monomer.label_seq_id"                                   "_atom_site.label_seq_id"                                   atom_site                               
pdbx_feature_monomer                                       1  "_pdbx_feature_monomer.auth_asym_id"                                   "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_feature_monomer                                       1  "_pdbx_feature_monomer.auth_comp_id"                                   "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_feature_monomer                                       1  "_pdbx_feature_monomer.auth_seq_id"                                    "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_feature_monomer                                       2  "_pdbx_feature_monomer.feature_citation_id"                            "_citation.id"                                              citation                                
pdbx_feature_monomer                                       3  "_pdbx_feature_monomer.feature_software_id"                            "_software.name"                                            software                                
pdbx_feature_sequence_range                                1  "_pdbx_feature_sequence_range.feature_citation_id"                     "_citation.id"                                              citation                                
pdbx_feature_sequence_range                                2  "_pdbx_feature_sequence_range.seq_range_id"                            "_pdbx_sequence_range.seq_range_id"                         pdbx_sequence_range                     
pdbx_feature_sequence_range                                3  "_pdbx_feature_sequence_range.feature_software_id"                     "_software.name"                                            software                                
pdbx_helical_symmetry                                      1  "_pdbx_helical_symmetry.entry_id"                                      "_entry.id"                                                 entry                                   
pdbx_nmr_constraints                                       1  "_pdbx_nmr_constraints.entry_id"                                       "_entry.id"                                                 entry                                   
pdbx_nmr_details                                           1  "_pdbx_nmr_details.entry_id"                                           "_entry.id"                                                 entry                                   
pdbx_nmr_ensemble                                          1  "_pdbx_nmr_ensemble.entry_id"                                          "_entry.id"                                                 entry                                   
pdbx_nmr_ensemble_rms                                      1  "_pdbx_nmr_ensemble_rms.entry_id"                                      "_entry.id"                                                 entry                                   
pdbx_nmr_force_constants                                   1  "_pdbx_nmr_force_constants.entry_id"                                   "_entry.id"                                                 entry                                   
pdbx_nmr_refine                                            1  "_pdbx_nmr_refine.entry_id"                                            "_entry.id"                                                 entry                                   
pdbx_nmr_representative                                    1  "_pdbx_nmr_representative.entry_id"                                    "_entry.id"                                                 entry                                   
pdbx_nonpoly_scheme                                        1  "_pdbx_nonpoly_scheme.asym_id"                                         "_atom_site.label_asym_id"                                  atom_site                               
pdbx_nonpoly_scheme                                        1  "_pdbx_nonpoly_scheme.entity_id"                                       "_atom_site.label_entity_id"                                atom_site                               
pdbx_nonpoly_scheme                                        1  "_pdbx_nonpoly_scheme.mon_id"                                          "_atom_site.label_comp_id"                                  atom_site                               
pdbx_nonpoly_scheme                                        1  "_pdbx_nonpoly_scheme.pdb_strand_id"                                   "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_nonpoly_scheme                                        1  "_pdbx_nonpoly_scheme.pdb_seq_num"                                     "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_nonpoly_scheme                                        1  "_pdbx_nonpoly_scheme.pdb_mon_id"                                      "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_nonpoly_scheme                                        1  "_pdbx_nonpoly_scheme.pdb_ins_code"                                    "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_nonpoly_scheme                                        2  "_pdbx_nonpoly_scheme.asym_id"                                         "_struct_asym.id"                                           struct_asym                             
pdbx_nonpoly_scheme                                        2  "_pdbx_nonpoly_scheme.entity_id"                                       "_struct_asym.entity_id"                                    struct_asym                             
pdbx_phasing_MR                                            1  "_pdbx_phasing_MR.native_set_id"                                       "_phasing_set.id"                                           phasing_set                             
pdbx_point_symmetry                                        1  "_pdbx_point_symmetry.entry_id"                                        "_entry.id"                                                 entry                                   
pdbx_poly_seq_scheme                                       1  "_pdbx_poly_seq_scheme.entity_id"                                      "_entity_poly_seq.entity_id"                                entity_poly_seq                         
pdbx_poly_seq_scheme                                       1  "_pdbx_poly_seq_scheme.seq_id"                                         "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_poly_seq_scheme                                       1  "_pdbx_poly_seq_scheme.mon_id"                                         "_entity_poly_seq.mon_id"                                   entity_poly_seq                         
pdbx_poly_seq_scheme                                       2  "_pdbx_poly_seq_scheme.asym_id"                                        "_struct_asym.id"                                           struct_asym                             
pdbx_poly_seq_scheme                                       2  "_pdbx_poly_seq_scheme.entity_id"                                      "_struct_asym.entity_id"                                    struct_asym                             
pdbx_prerelease_seq                                        1  "_pdbx_prerelease_seq.entity_id"                                       "_entity.id"                                                entity                                  
pdbx_refine                                                1  "_pdbx_refine.entry_id"                                                "_entry.id"                                                 entry                                   
pdbx_refine                                                2  "_pdbx_refine.pdbx_refine_id"                                          "_refine.pdbx_refine_id"                                    refine                                  
pdbx_refine_aux_file                                       1  "_pdbx_refine_aux_file.pdbx_refine_id"                                 "_refine.pdbx_refine_id"                                    refine                                  
pdbx_refine_component                                      1  "_pdbx_refine_component.label_alt_id"                                  "_atom_site.label_alt_id"                                   atom_site                               
pdbx_refine_component                                      1  "_pdbx_refine_component.label_asym_id"                                 "_atom_site.label_asym_id"                                  atom_site                               
pdbx_refine_component                                      1  "_pdbx_refine_component.label_comp_id"                                 "_atom_site.label_comp_id"                                  atom_site                               
pdbx_refine_component                                      1  "_pdbx_refine_component.label_seq_id"                                  "_atom_site.label_seq_id"                                   atom_site                               
pdbx_refine_component                                      1  "_pdbx_refine_component.auth_asym_id"                                  "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_refine_component                                      1  "_pdbx_refine_component.auth_comp_id"                                  "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_refine_component                                      1  "_pdbx_refine_component.auth_seq_id"                                   "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_refine_tls                                            1  "_pdbx_refine_tls.pdbx_refine_id"                                      "_refine.pdbx_refine_id"                                    refine                                  
pdbx_refine_tls_group                                      1  "_pdbx_refine_tls_group.refine_tls_id"                                 "_pdbx_refine_tls.id"                                       pdbx_refine_tls                         
pdbx_refine_tls_group                                      2  "_pdbx_refine_tls_group.pdbx_refine_id"                                "_refine.pdbx_refine_id"                                    refine                                  
pdbx_refine_tls_group                                      3  "_pdbx_refine_tls_group.beg_label_asym_id"                             "_struct_asym.id"                                           struct_asym                             
pdbx_refine_tls_group                                      4  "_pdbx_refine_tls_group.end_label_asym_id"                             "_struct_asym.id"                                           struct_asym                             
pdbx_sequence_range                                        1  "_pdbx_sequence_range.beg_label_alt_id"                                "_atom_site.label_alt_id"                                   atom_site                               
pdbx_sequence_range                                        1  "_pdbx_sequence_range.beg_label_asym_id"                               "_atom_site.label_asym_id"                                  atom_site                               
pdbx_sequence_range                                        1  "_pdbx_sequence_range.beg_label_comp_id"                               "_atom_site.label_comp_id"                                  atom_site                               
pdbx_sequence_range                                        1  "_pdbx_sequence_range.beg_label_seq_id"                                "_atom_site.label_seq_id"                                   atom_site                               
pdbx_sequence_range                                        1  "_pdbx_sequence_range.beg_auth_asym_id"                                "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_sequence_range                                        1  "_pdbx_sequence_range.beg_auth_comp_id"                                "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_sequence_range                                        1  "_pdbx_sequence_range.beg_auth_seq_id"                                 "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_sequence_range                                        2  "_pdbx_sequence_range.end_label_alt_id"                                "_atom_site.label_alt_id"                                   atom_site                               
pdbx_sequence_range                                        2  "_pdbx_sequence_range.end_label_asym_id"                               "_atom_site.label_asym_id"                                  atom_site                               
pdbx_sequence_range                                        2  "_pdbx_sequence_range.end_label_comp_id"                               "_atom_site.label_comp_id"                                  atom_site                               
pdbx_sequence_range                                        2  "_pdbx_sequence_range.end_label_seq_id"                                "_atom_site.label_seq_id"                                   atom_site                               
pdbx_sequence_range                                        2  "_pdbx_sequence_range.end_auth_asym_id"                                "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_sequence_range                                        2  "_pdbx_sequence_range.end_auth_comp_id"                                "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_sequence_range                                        2  "_pdbx_sequence_range.end_auth_seq_id"                                 "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_soln_scatter                                          1  "_pdbx_soln_scatter.entry_id"                                          "_entry.id"                                                 entry                                   
pdbx_soln_scatter_model                                    1  "_pdbx_soln_scatter_model.scatter_id"                                  "_pdbx_soln_scatter.id"                                     pdbx_soln_scatter                       
pdbx_struct_assembly_auth_classification                   1  "_pdbx_struct_assembly_auth_classification.assembly_id"                "_pdbx_struct_assembly.id"                                  pdbx_struct_assembly                    
pdbx_struct_assembly_auth_evidence                         1  "_pdbx_struct_assembly_auth_evidence.assembly_id"                      "_pdbx_struct_assembly.id"                                  pdbx_struct_assembly                    
pdbx_struct_assembly_auth_evidence_depositor_info          1  "_pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id"       "_pdbx_struct_assembly_depositor_info.id"                   pdbx_struct_assembly_depositor_info     
pdbx_struct_assembly_gen                                   1  "_pdbx_struct_assembly_gen.assembly_id"                                "_pdbx_struct_assembly.id"                                  pdbx_struct_assembly                    
pdbx_struct_assembly_gen_depositor_info                    1  "_pdbx_struct_assembly_gen_depositor_info.assembly_id"                 "_pdbx_struct_assembly_depositor_info.id"                   pdbx_struct_assembly_depositor_info     
pdbx_struct_asym_gen                                       1  "_pdbx_struct_asym_gen.entity_inst_id"                                 "_pdbx_struct_entity_inst.id"                               pdbx_struct_entity_inst                 
pdbx_struct_asym_gen                                       2  "_pdbx_struct_asym_gen.asym_id"                                        "_struct_asym.id"                                           struct_asym                             
pdbx_struct_chem_comp_diagnostics                          1  "_pdbx_struct_chem_comp_diagnostics.pdb_strand_id"                     "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_chem_comp_diagnostics                          1  "_pdbx_struct_chem_comp_diagnostics.asym_id"                           "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_chem_comp_diagnostics                          1  "_pdbx_struct_chem_comp_diagnostics.auth_seq_id"                       "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_chem_comp_diagnostics                          1  "_pdbx_struct_chem_comp_diagnostics.seq_num"                           "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_chem_comp_diagnostics                          1  "_pdbx_struct_chem_comp_diagnostics.auth_comp_id"                      "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_chem_comp_feature                              1  "_pdbx_struct_chem_comp_feature.pdb_strand_id"                         "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_chem_comp_feature                              1  "_pdbx_struct_chem_comp_feature.asym_id"                               "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_chem_comp_feature                              1  "_pdbx_struct_chem_comp_feature.auth_seq_id"                           "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_chem_comp_feature                              1  "_pdbx_struct_chem_comp_feature.seq_num"                               "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_chem_comp_feature                              1  "_pdbx_struct_chem_comp_feature.auth_comp_id"                          "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_label_alt_id"                           "_atom_site.label_alt_id"                                   atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_label_asym_id"                          "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_label_atom_id"                          "_atom_site.label_atom_id"                                  atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_label_comp_id"                          "_atom_site.label_comp_id"                                  atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_label_seq_id"                           "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_auth_asym_id"                           "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_auth_atom_id"                           "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_auth_comp_id"                           "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_auth_seq_id"                            "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_conn_angle                                     1  "_pdbx_struct_conn_angle.ptnr1_PDB_ins_code"                           "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_label_alt_id"                           "_atom_site.label_alt_id"                                   atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_label_asym_id"                          "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_label_atom_id"                          "_atom_site.label_atom_id"                                  atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_label_comp_id"                          "_atom_site.label_comp_id"                                  atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_label_seq_id"                           "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_auth_asym_id"                           "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_auth_atom_id"                           "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_auth_comp_id"                           "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_auth_seq_id"                            "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_conn_angle                                     2  "_pdbx_struct_conn_angle.ptnr2_PDB_ins_code"                           "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_auth_asym_id"                           "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_auth_atom_id"                           "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_auth_comp_id"                           "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_PDB_ins_code"                           "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_auth_seq_id"                            "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_label_alt_id"                           "_atom_site.label_alt_id"                                   atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_label_asym_id"                          "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_label_atom_id"                          "_atom_site.label_atom_id"                                  atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_label_comp_id"                          "_atom_site.label_comp_id"                                  atom_site                               
pdbx_struct_conn_angle                                     3  "_pdbx_struct_conn_angle.ptnr3_label_seq_id"                           "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_entity_inst                                    1  "_pdbx_struct_entity_inst.entity_id"                                   "_entity.id"                                                entity                                  
pdbx_struct_mod_residue                                    1  "_pdbx_struct_mod_residue.PDB_model_num"                               "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_struct_mod_residue                                    1  "_pdbx_struct_mod_residue.auth_asym_id"                                "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_mod_residue                                    1  "_pdbx_struct_mod_residue.auth_comp_id"                                "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_mod_residue                                    1  "_pdbx_struct_mod_residue.auth_seq_id"                                 "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_mod_residue                                    1  "_pdbx_struct_mod_residue.PDB_ins_code"                                "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_struct_mod_residue                                    1  "_pdbx_struct_mod_residue.label_asym_id"                               "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_mod_residue                                    1  "_pdbx_struct_mod_residue.label_comp_id"                               "_atom_site.label_comp_id"                                  atom_site                               
pdbx_struct_mod_residue                                    1  "_pdbx_struct_mod_residue.label_seq_id"                                "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_msym_gen                                       1  "_pdbx_struct_msym_gen.entity_inst_id"                                 "_pdbx_struct_entity_inst.id"                               pdbx_struct_entity_inst                 
pdbx_struct_ref_seq_deletion                               1  "_pdbx_struct_ref_seq_deletion.asym_id"                                "_pdbx_poly_seq_scheme.asym_id"                             pdbx_poly_seq_scheme                    
pdbx_struct_ref_seq_feature_prop                           1  "_pdbx_struct_ref_seq_feature_prop.feature_id"                         "_pdbx_struct_ref_seq_feature.feature_id"                   pdbx_struct_ref_seq_feature             
pdbx_struct_ref_seq_insertion                              1  "_pdbx_struct_ref_seq_insertion.comp_id"                               "_pdbx_poly_seq_scheme.mon_id"                              pdbx_poly_seq_scheme                    
pdbx_struct_ref_seq_insertion                              1  "_pdbx_struct_ref_seq_insertion.asym_id"                               "_pdbx_poly_seq_scheme.asym_id"                             pdbx_poly_seq_scheme                    
pdbx_struct_ref_seq_insertion                              1  "_pdbx_struct_ref_seq_insertion.auth_asym_id"                          "_pdbx_poly_seq_scheme.pdb_strand_id"                       pdbx_poly_seq_scheme                    
pdbx_struct_ref_seq_insertion                              1  "_pdbx_struct_ref_seq_insertion.auth_seq_id"                           "_pdbx_poly_seq_scheme.auth_seq_num"                        pdbx_poly_seq_scheme                    
pdbx_struct_ref_seq_insertion                              1  "_pdbx_struct_ref_seq_insertion.seq_id"                                "_pdbx_poly_seq_scheme.seq_id"                              pdbx_poly_seq_scheme                    
pdbx_struct_ref_seq_insertion                              1  "_pdbx_struct_ref_seq_insertion.PDB_ins_code"                          "_pdbx_poly_seq_scheme.pdb_ins_code"                        pdbx_poly_seq_scheme                    
pdbx_struct_sheet_hbond                                    1  "_pdbx_struct_sheet_hbond.range_1_label_atom_id"                       "_atom_site.label_atom_id"                                  atom_site                               
pdbx_struct_sheet_hbond                                    1  "_pdbx_struct_sheet_hbond.range_1_label_seq_id"                        "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_sheet_hbond                                    1  "_pdbx_struct_sheet_hbond.range_1_label_comp_id"                       "_atom_site.label_comp_id"                                  atom_site                               
pdbx_struct_sheet_hbond                                    1  "_pdbx_struct_sheet_hbond.range_1_label_asym_id"                       "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_sheet_hbond                                    1  "_pdbx_struct_sheet_hbond.range_1_auth_atom_id"                        "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_struct_sheet_hbond                                    1  "_pdbx_struct_sheet_hbond.range_1_auth_seq_id"                         "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_sheet_hbond                                    1  "_pdbx_struct_sheet_hbond.range_1_auth_comp_id"                        "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_sheet_hbond                                    1  "_pdbx_struct_sheet_hbond.range_1_auth_asym_id"                        "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_sheet_hbond                                    1  "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code"                        "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_struct_sheet_hbond                                    2  "_pdbx_struct_sheet_hbond.range_2_label_atom_id"                       "_atom_site.label_atom_id"                                  atom_site                               
pdbx_struct_sheet_hbond                                    2  "_pdbx_struct_sheet_hbond.range_2_label_seq_id"                        "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_sheet_hbond                                    2  "_pdbx_struct_sheet_hbond.range_2_label_comp_id"                       "_atom_site.label_comp_id"                                  atom_site                               
pdbx_struct_sheet_hbond                                    2  "_pdbx_struct_sheet_hbond.range_2_label_asym_id"                       "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_sheet_hbond                                    2  "_pdbx_struct_sheet_hbond.range_2_auth_atom_id"                        "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_struct_sheet_hbond                                    2  "_pdbx_struct_sheet_hbond.range_2_auth_seq_id"                         "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_sheet_hbond                                    2  "_pdbx_struct_sheet_hbond.range_2_auth_comp_id"                        "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_sheet_hbond                                    2  "_pdbx_struct_sheet_hbond.range_2_auth_asym_id"                        "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_sheet_hbond                                    2  "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code"                        "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_struct_sheet_hbond                                    3  "_pdbx_struct_sheet_hbond.sheet_id"                                    "_struct_sheet.id"                                          struct_sheet                            
pdbx_struct_sheet_hbond                                    4  "_pdbx_struct_sheet_hbond.range_id_1"                                  "_struct_sheet_range.id"                                    struct_sheet_range                      
pdbx_struct_sheet_hbond                                    5  "_pdbx_struct_sheet_hbond.range_id_2"                                  "_struct_sheet_range.id"                                    struct_sheet_range                      
pdbx_unobs_or_zero_occ_atoms                               1  "_pdbx_unobs_or_zero_occ_atoms.PDB_model_num"                          "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_unobs_or_zero_occ_atoms                               2  "_pdbx_unobs_or_zero_occ_atoms.auth_comp_id"                           "_chem_comp.id"                                             chem_comp                               
pdbx_unobs_or_zero_occ_atoms                               3  "_pdbx_unobs_or_zero_occ_atoms.label_comp_id"                          "_chem_comp.id"                                             chem_comp                               
pdbx_unobs_or_zero_occ_atoms                               4  "_pdbx_unobs_or_zero_occ_atoms.label_asym_id"                          "_struct_asym.id"                                           struct_asym                             
pdbx_unobs_or_zero_occ_residues                            1  "_pdbx_unobs_or_zero_occ_residues.PDB_model_num"                       "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_unobs_or_zero_occ_residues                            2  "_pdbx_unobs_or_zero_occ_residues.auth_comp_id"                        "_chem_comp.id"                                             chem_comp                               
pdbx_unobs_or_zero_occ_residues                            3  "_pdbx_unobs_or_zero_occ_residues.label_comp_id"                       "_chem_comp.id"                                             chem_comp                               
pdbx_unobs_or_zero_occ_residues                            4  "_pdbx_unobs_or_zero_occ_residues.label_asym_id"                       "_struct_asym.id"                                           struct_asym                             
pdbx_validate_chiral                                       1  "_pdbx_validate_chiral.PDB_model_num"                                  "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_chiral                                       1  "_pdbx_validate_chiral.auth_asym_id"                                   "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_chiral                                       1  "_pdbx_validate_chiral.auth_comp_id"                                   "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_chiral                                       1  "_pdbx_validate_chiral.auth_seq_id"                                    "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_chiral                                       1  "_pdbx_validate_chiral.PDB_ins_code"                                   "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_chiral                                       1  "_pdbx_validate_chiral.auth_atom_id"                                   "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_chiral                                       1  "_pdbx_validate_chiral.label_alt_id"                                   "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_close_contact                                1  "_pdbx_validate_close_contact.PDB_model_num"                           "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_close_contact                                1  "_pdbx_validate_close_contact.auth_asym_id_1"                          "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_close_contact                                1  "_pdbx_validate_close_contact.auth_atom_id_1"                          "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_close_contact                                1  "_pdbx_validate_close_contact.auth_comp_id_1"                          "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_close_contact                                1  "_pdbx_validate_close_contact.auth_seq_id_1"                           "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_close_contact                                1  "_pdbx_validate_close_contact.PDB_ins_code_1"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_close_contact                                1  "_pdbx_validate_close_contact.label_alt_id_1"                          "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_close_contact                                2  "_pdbx_validate_close_contact.auth_atom_id_2"                          "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_close_contact                                2  "_pdbx_validate_close_contact.auth_asym_id_2"                          "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_close_contact                                2  "_pdbx_validate_close_contact.auth_comp_id_2"                          "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_close_contact                                2  "_pdbx_validate_close_contact.auth_seq_id_2"                           "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_close_contact                                2  "_pdbx_validate_close_contact.PDB_ins_code_2"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_close_contact                                2  "_pdbx_validate_close_contact.label_alt_id_2"                          "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_main_chain_plane                             1  "_pdbx_validate_main_chain_plane.PDB_model_num"                        "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_main_chain_plane                             1  "_pdbx_validate_main_chain_plane.auth_asym_id"                         "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_main_chain_plane                             1  "_pdbx_validate_main_chain_plane.auth_comp_id"                         "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_main_chain_plane                             1  "_pdbx_validate_main_chain_plane.auth_seq_id"                          "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_main_chain_plane                             1  "_pdbx_validate_main_chain_plane.PDB_ins_code"                         "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_main_chain_plane                             1  "_pdbx_validate_main_chain_plane.label_alt_id"                         "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_peptide_omega                                1  "_pdbx_validate_peptide_omega.PDB_model_num"                           "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_peptide_omega                                1  "_pdbx_validate_peptide_omega.auth_asym_id_1"                          "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_peptide_omega                                1  "_pdbx_validate_peptide_omega.auth_comp_id_1"                          "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_peptide_omega                                1  "_pdbx_validate_peptide_omega.auth_seq_id_1"                           "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_peptide_omega                                1  "_pdbx_validate_peptide_omega.PDB_ins_code_1"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_peptide_omega                                1  "_pdbx_validate_peptide_omega.label_alt_id_1"                          "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_peptide_omega                                2  "_pdbx_validate_peptide_omega.auth_asym_id_2"                          "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_peptide_omega                                2  "_pdbx_validate_peptide_omega.auth_comp_id_2"                          "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_peptide_omega                                2  "_pdbx_validate_peptide_omega.auth_seq_id_2"                           "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_peptide_omega                                2  "_pdbx_validate_peptide_omega.PDB_ins_code_2"                          "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_peptide_omega                                2  "_pdbx_validate_peptide_omega.label_alt_id_2"                          "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_planes                                       1  "_pdbx_validate_planes.PDB_model_num"                                  "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_planes                                       1  "_pdbx_validate_planes.auth_asym_id"                                   "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_planes                                       1  "_pdbx_validate_planes.auth_comp_id"                                   "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_planes                                       1  "_pdbx_validate_planes.auth_seq_id"                                    "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_planes                                       1  "_pdbx_validate_planes.PDB_ins_code"                                   "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_planes                                       1  "_pdbx_validate_planes.label_alt_id"                                   "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_planes_atom                                  1  "_pdbx_validate_planes_atom.PDB_model_num"                             "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_planes_atom                                  1  "_pdbx_validate_planes_atom.auth_asym_id"                              "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_planes_atom                                  1  "_pdbx_validate_planes_atom.auth_comp_id"                              "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_planes_atom                                  1  "_pdbx_validate_planes_atom.auth_seq_id"                               "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_planes_atom                                  1  "_pdbx_validate_planes_atom.PDB_ins_code"                              "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_planes_atom                                  1  "_pdbx_validate_planes_atom.auth_atom_id"                              "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_planes_atom                                  2  "_pdbx_validate_planes_atom.plane_id"                                  "_pdbx_validate_planes.id"                                  pdbx_validate_planes                    
pdbx_validate_rmsd_angle                                   1  "_pdbx_validate_rmsd_angle.PDB_model_num"                              "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_rmsd_angle                                   1  "_pdbx_validate_rmsd_angle.auth_asym_id_1"                             "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   1  "_pdbx_validate_rmsd_angle.auth_atom_id_1"                             "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   1  "_pdbx_validate_rmsd_angle.auth_comp_id_1"                             "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   1  "_pdbx_validate_rmsd_angle.auth_seq_id_1"                              "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_rmsd_angle                                   1  "_pdbx_validate_rmsd_angle.PDB_ins_code_1"                             "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_rmsd_angle                                   1  "_pdbx_validate_rmsd_angle.label_alt_id_1"                             "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   2  "_pdbx_validate_rmsd_angle.auth_atom_id_2"                             "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   2  "_pdbx_validate_rmsd_angle.auth_asym_id_2"                             "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   2  "_pdbx_validate_rmsd_angle.auth_comp_id_2"                             "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   2  "_pdbx_validate_rmsd_angle.auth_seq_id_2"                              "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_rmsd_angle                                   2  "_pdbx_validate_rmsd_angle.PDB_ins_code_2"                             "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_rmsd_angle                                   2  "_pdbx_validate_rmsd_angle.label_alt_id_2"                             "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   3  "_pdbx_validate_rmsd_angle.auth_atom_id_3"                             "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   3  "_pdbx_validate_rmsd_angle.auth_asym_id_3"                             "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   3  "_pdbx_validate_rmsd_angle.auth_comp_id_3"                             "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_rmsd_angle                                   3  "_pdbx_validate_rmsd_angle.auth_seq_id_3"                              "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_rmsd_angle                                   3  "_pdbx_validate_rmsd_angle.PDB_ins_code_3"                             "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_rmsd_angle                                   3  "_pdbx_validate_rmsd_angle.label_alt_id_3"                             "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_rmsd_bond                                    1  "_pdbx_validate_rmsd_bond.PDB_model_num"                               "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_rmsd_bond                                    1  "_pdbx_validate_rmsd_bond.auth_asym_id_1"                              "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_rmsd_bond                                    1  "_pdbx_validate_rmsd_bond.auth_atom_id_1"                              "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_rmsd_bond                                    1  "_pdbx_validate_rmsd_bond.auth_comp_id_1"                              "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_rmsd_bond                                    1  "_pdbx_validate_rmsd_bond.auth_seq_id_1"                               "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_rmsd_bond                                    1  "_pdbx_validate_rmsd_bond.PDB_ins_code_1"                              "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_rmsd_bond                                    1  "_pdbx_validate_rmsd_bond.label_alt_id_1"                              "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_rmsd_bond                                    2  "_pdbx_validate_rmsd_bond.auth_atom_id_2"                              "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_rmsd_bond                                    2  "_pdbx_validate_rmsd_bond.auth_asym_id_2"                              "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_rmsd_bond                                    2  "_pdbx_validate_rmsd_bond.auth_comp_id_2"                              "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_rmsd_bond                                    2  "_pdbx_validate_rmsd_bond.auth_seq_id_2"                               "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_rmsd_bond                                    2  "_pdbx_validate_rmsd_bond.PDB_ins_code_2"                              "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_rmsd_bond                                    2  "_pdbx_validate_rmsd_bond.label_alt_id_2"                              "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_symm_contact                                 1  "_pdbx_validate_symm_contact.PDB_model_num"                            "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_symm_contact                                 1  "_pdbx_validate_symm_contact.auth_asym_id_1"                           "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_symm_contact                                 1  "_pdbx_validate_symm_contact.auth_atom_id_1"                           "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_symm_contact                                 1  "_pdbx_validate_symm_contact.auth_comp_id_1"                           "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_symm_contact                                 1  "_pdbx_validate_symm_contact.auth_seq_id_1"                            "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_symm_contact                                 1  "_pdbx_validate_symm_contact.PDB_ins_code_1"                           "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_symm_contact                                 1  "_pdbx_validate_symm_contact.label_alt_id_1"                           "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_symm_contact                                 2  "_pdbx_validate_symm_contact.auth_atom_id_2"                           "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_symm_contact                                 2  "_pdbx_validate_symm_contact.auth_asym_id_2"                           "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_symm_contact                                 2  "_pdbx_validate_symm_contact.auth_comp_id_2"                           "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_symm_contact                                 2  "_pdbx_validate_symm_contact.auth_seq_id_2"                            "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_symm_contact                                 2  "_pdbx_validate_symm_contact.PDB_ins_code_2"                           "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_symm_contact                                 2  "_pdbx_validate_symm_contact.label_alt_id_2"                           "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_torsion                                      1  "_pdbx_validate_torsion.PDB_model_num"                                 "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_torsion                                      1  "_pdbx_validate_torsion.auth_asym_id"                                  "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_torsion                                      1  "_pdbx_validate_torsion.auth_comp_id"                                  "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_torsion                                      1  "_pdbx_validate_torsion.auth_seq_id"                                   "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_torsion                                      1  "_pdbx_validate_torsion.PDB_ins_code"                                  "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_torsion                                      1  "_pdbx_validate_torsion.label_alt_id"                                  "_atom_site.label_alt_id"                                   atom_site                               
pdbx_version                                               1  "_pdbx_version.entry_id"                                               "_entry.id"                                                 entry                                   
pdbx_xplor_file                                            1  "_pdbx_xplor_file.pdbx_refine_id"                                      "_refine.pdbx_refine_id"                                    refine                                  
phasing_MAD                                                1  "_phasing_MAD.entry_id"                                                "_entry.id"                                                 entry                                   
phasing_MAD_clust                                          1  "_phasing_MAD_clust.expt_id"                                           "_phasing_MAD_expt.id"                                      phasing_MAD_expt                        
phasing_MAD_ratio                                          1  "_phasing_MAD_ratio.clust_id"                                          "_phasing_MAD_clust.id"                                     phasing_MAD_clust                       
phasing_MAD_ratio                                          2  "_phasing_MAD_ratio.expt_id"                                           "_phasing_MAD_expt.id"                                      phasing_MAD_expt                        
phasing_MAD_ratio                                          3  "_phasing_MAD_ratio.wavelength_1"                                      "_phasing_MAD_set.wavelength"                               phasing_MAD_set                         
phasing_MAD_ratio                                          4  "_phasing_MAD_ratio.wavelength_2"                                      "_phasing_MAD_set.wavelength"                               phasing_MAD_set                         
phasing_MAD_set                                            1  "_phasing_MAD_set.clust_id"                                            "_phasing_MAD_clust.id"                                     phasing_MAD_clust                       
phasing_MAD_set                                            2  "_phasing_MAD_set.expt_id"                                             "_phasing_MAD_expt.id"                                      phasing_MAD_expt                        
phasing_MAD_set                                            3  "_phasing_MAD_set.set_id"                                              "_phasing_set.id"                                           phasing_set                             
phasing_MIR                                                1  "_phasing_MIR.entry_id"                                                "_entry.id"                                                 entry                                   
phasing_MIR_der                                            1  "_phasing_MIR_der.der_set_id"                                          "_phasing_set.id"                                           phasing_set                             
phasing_MIR_der                                            2  "_phasing_MIR_der.native_set_id"                                       "_phasing_set.id"                                           phasing_set                             
phasing_MIR_der_refln                                      1  "_phasing_MIR_der_refln.der_id"                                        "_phasing_MIR_der.id"                                       phasing_MIR_der                         
phasing_MIR_der_refln                                      2  "_phasing_MIR_der_refln.set_id"                                        "_phasing_set.id"                                           phasing_set                             
phasing_MIR_der_shell                                      1  "_phasing_MIR_der_shell.der_id"                                        "_phasing_MIR_der.id"                                       phasing_MIR_der                         
phasing_MIR_der_site                                       1  "_phasing_MIR_der_site.der_id"                                         "_phasing_MIR_der.id"                                       phasing_MIR_der                         
phasing_averaging                                          1  "_phasing_averaging.entry_id"                                          "_entry.id"                                                 entry                                   
phasing_isomorphous                                        1  "_phasing_isomorphous.entry_id"                                        "_entry.id"                                                 entry                                   
phasing_set_refln                                          1  "_phasing_set_refln.set_id"                                            "_phasing_set.id"                                           phasing_set                             
publ                                                       1  "_publ.entry_id"                                                       "_entry.id"                                                 entry                                   
publ_manuscript_incl                                       1  "_publ_manuscript_incl.entry_id"                                       "_entry.id"                                                 entry                                   
refine                                                     1  "_refine.entry_id"                                                     "_entry.id"                                                 entry                                   
refine_B_iso                                               1  "_refine_B_iso.pdbx_refine_id"                                         "_refine.pdbx_refine_id"                                    refine                                  
refine_analyze                                             1  "_refine_analyze.entry_id"                                             "_entry.id"                                                 entry                                   
refine_analyze                                             2  "_refine_analyze.pdbx_refine_id"                                       "_refine.pdbx_refine_id"                                    refine                                  
refine_funct_minimized                                     1  "_refine_funct_minimized.pdbx_refine_id"                               "_refine.pdbx_refine_id"                                    refine                                  
refine_ls_restr                                            1  "_refine_ls_restr.pdbx_refine_id"                                      "_refine.pdbx_refine_id"                                    refine                                  
refine_ls_restr_ncs                                        1  "_refine_ls_restr_ncs.pdbx_refine_id"                                  "_refine.pdbx_refine_id"                                    refine                                  
refine_ls_restr_ncs                                        2  "_refine_ls_restr_ncs.pdbx_asym_id"                                    "_struct_asym.id"                                           struct_asym                             
refine_ls_restr_ncs                                        3  "_refine_ls_restr_ncs.pdbx_ens_id"                                     "_struct_ncs_dom.pdbx_ens_id"                               struct_ncs_dom                          
refine_ls_restr_ncs                                        4  "_refine_ls_restr_ncs.pdbx_auth_asym_id"                               "_atom_site.auth_asym_id"                                   atom_site                               
refine_ls_restr_type                                       1  "_refine_ls_restr_type.type"                                           "_refine_ls_restr.type"                                     refine_ls_restr                         
refine_ls_shell                                            1  "_refine_ls_shell.pdbx_refine_id"                                      "_refine.pdbx_refine_id"                                    refine                                  
refine_occupancy                                           1  "_refine_occupancy.pdbx_refine_id"                                     "_refine.pdbx_refine_id"                                    refine                                  
refln                                                      1  "_refln.wavelength_id"                                                 "_diffrn_radiation_wavelength.id"                           diffrn_radiation_wavelength             
refln                                                      2  "_refln.crystal_id"                                                    "_exptl_crystal.id"                                         exptl_crystal                           
refln                                                      3  "_refln.scale_group_code"                                              "_reflns_scale.group_code"                                  reflns_scale                            
refln                                                      4  "_refln.pdbx_diffrn_id"                                                "_diffrn.id"                                                diffrn                                  
reflns                                                     1  "_reflns.entry_id"                                                     "_entry.id"                                                 entry                                   
software                                                   1  "_software.citation_id"                                                "_citation.id"                                              citation                                
struct                                                     1  "_struct.entry_id"                                                     "_entry.id"                                                 entry                                   
struct_asym                                                1  "_struct_asym.entity_id"                                               "_entity.id"                                                entity                                  
struct_biol                                                1  "_struct_biol.pdbx_parent_biol_id"                                     "_struct_biol.id"                                           struct_biol                             
struct_biol_gen                                            1  "_struct_biol_gen.asym_id"                                             "_struct_asym.id"                                           struct_asym                             
struct_biol_gen                                            2  "_struct_biol_gen.biol_id"                                             "_struct_biol.id"                                           struct_biol                             
struct_biol_keywords                                       1  "_struct_biol_keywords.biol_id"                                        "_struct_biol.id"                                           struct_biol                             
struct_biol_view                                           1  "_struct_biol_view.biol_id"                                            "_struct_biol.id"                                           struct_biol                             
struct_conf                                                1  "_struct_conf.beg_auth_asym_id"                                        "_atom_site.auth_asym_id"                                   atom_site                               
struct_conf                                                1  "_struct_conf.beg_auth_comp_id"                                        "_atom_site.auth_comp_id"                                   atom_site                               
struct_conf                                                1  "_struct_conf.beg_auth_seq_id"                                         "_atom_site.auth_seq_id"                                    atom_site                               
struct_conf                                                1  "_struct_conf.beg_label_comp_id"                                       "_atom_site.label_comp_id"                                  atom_site                               
struct_conf                                                1  "_struct_conf.beg_label_seq_id"                                        "_atom_site.label_seq_id"                                   atom_site                               
struct_conf                                                1  "_struct_conf.beg_label_asym_id"                                       "_atom_site.label_asym_id"                                  atom_site                               
struct_conf                                                1  "_struct_conf.pdbx_beg_PDB_ins_code"                                   "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_conf                                                2  "_struct_conf.end_auth_asym_id"                                        "_atom_site.auth_asym_id"                                   atom_site                               
struct_conf                                                2  "_struct_conf.end_auth_comp_id"                                        "_atom_site.auth_comp_id"                                   atom_site                               
struct_conf                                                2  "_struct_conf.end_auth_seq_id"                                         "_atom_site.auth_seq_id"                                    atom_site                               
struct_conf                                                2  "_struct_conf.end_label_comp_id"                                       "_atom_site.label_comp_id"                                  atom_site                               
struct_conf                                                2  "_struct_conf.end_label_seq_id"                                        "_atom_site.label_seq_id"                                   atom_site                               
struct_conf                                                2  "_struct_conf.end_label_asym_id"                                       "_atom_site.label_asym_id"                                  atom_site                               
struct_conf                                                2  "_struct_conf.pdbx_end_PDB_ins_code"                                   "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_conf                                                3  "_struct_conf.conf_type_id"                                            "_struct_conf_type.id"                                      struct_conf_type                        
struct_conn                                                1  "_struct_conn.ptnr1_auth_asym_id"                                      "_atom_site.auth_asym_id"                                   atom_site                               
struct_conn                                                1  "_struct_conn.ptnr1_auth_atom_id"                                      "_atom_site.auth_atom_id"                                   atom_site                               
struct_conn                                                1  "_struct_conn.ptnr1_auth_comp_id"                                      "_atom_site.auth_comp_id"                                   atom_site                               
struct_conn                                                1  "_struct_conn.ptnr1_auth_seq_id"                                       "_atom_site.auth_seq_id"                                    atom_site                               
struct_conn                                                1  "_struct_conn.ptnr1_label_alt_id"                                      "_atom_site.label_alt_id"                                   atom_site                               
struct_conn                                                1  "_struct_conn.ptnr1_label_comp_id"                                     "_atom_site.label_comp_id"                                  atom_site                               
struct_conn                                                1  "_struct_conn.ptnr1_label_atom_id"                                     "_atom_site.label_atom_id"                                  atom_site                               
struct_conn                                                1  "_struct_conn.ptnr1_label_seq_id"                                      "_atom_site.label_seq_id"                                   atom_site                               
struct_conn                                                1  "_struct_conn.ptnr1_label_asym_id"                                     "_atom_site.label_asym_id"                                  atom_site                               
struct_conn                                                1  "_struct_conn.pdbx_ptnr1_PDB_ins_code"                                 "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_conn                                                1  "_struct_conn.pdbx_ptnr1_auth_alt_id"                                  "_atom_site.pdbx_auth_alt_id"                               atom_site                               
struct_conn                                                1  "_struct_conn.pdbx_ptnr1_label_alt_id"                                 "_atom_site.label_alt_id"                                   atom_site                               
struct_conn                                                2  "_struct_conn.ptnr2_auth_asym_id"                                      "_atom_site.auth_asym_id"                                   atom_site                               
struct_conn                                                2  "_struct_conn.ptnr2_auth_atom_id"                                      "_atom_site.auth_atom_id"                                   atom_site                               
struct_conn                                                2  "_struct_conn.ptnr2_auth_comp_id"                                      "_atom_site.auth_comp_id"                                   atom_site                               
struct_conn                                                2  "_struct_conn.ptnr2_auth_seq_id"                                       "_atom_site.auth_seq_id"                                    atom_site                               
struct_conn                                                2  "_struct_conn.ptnr2_label_alt_id"                                      "_atom_site.label_alt_id"                                   atom_site                               
struct_conn                                                2  "_struct_conn.ptnr2_label_comp_id"                                     "_atom_site.label_comp_id"                                  atom_site                               
struct_conn                                                2  "_struct_conn.ptnr2_label_atom_id"                                     "_atom_site.label_atom_id"                                  atom_site                               
struct_conn                                                2  "_struct_conn.ptnr2_label_seq_id"                                      "_atom_site.label_seq_id"                                   atom_site                               
struct_conn                                                2  "_struct_conn.ptnr2_label_asym_id"                                     "_atom_site.label_asym_id"                                  atom_site                               
struct_conn                                                2  "_struct_conn.pdbx_ptnr2_PDB_ins_code"                                 "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_conn                                                2  "_struct_conn.pdbx_ptnr2_auth_alt_id"                                  "_atom_site.pdbx_auth_alt_id"                               atom_site                               
struct_conn                                                2  "_struct_conn.pdbx_ptnr2_label_alt_id"                                 "_atom_site.label_alt_id"                                   atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_auth_alt_id"                                  "_atom_site.pdbx_auth_alt_id"                               atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_auth_asym_id"                                 "_atom_site.auth_asym_id"                                   atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_auth_atom_id"                                 "_atom_site.auth_atom_id"                                   atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_auth_comp_id"                                 "_atom_site.auth_comp_id"                                   atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_PDB_ins_code"                                 "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_auth_seq_id"                                  "_atom_site.auth_seq_id"                                    atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_label_asym_id"                                "_atom_site.label_asym_id"                                  atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_label_atom_id"                                "_atom_site.label_atom_id"                                  atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_label_comp_id"                                "_atom_site.label_comp_id"                                  atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_label_seq_id"                                 "_atom_site.label_seq_id"                                   atom_site                               
struct_conn                                                3  "_struct_conn.pdbx_ptnr3_label_alt_id"                                 "_atom_site.label_alt_id"                                   atom_site                               
struct_conn                                                4  "_struct_conn.conn_type_id"                                            "_struct_conn_type.id"                                      struct_conn_type                        
struct_keywords                                            1  "_struct_keywords.entry_id"                                            "_entry.id"                                                 entry                                   
struct_mon_details                                         1  "_struct_mon_details.entry_id"                                         "_entry.id"                                                 entry                                   
struct_mon_nucl                                            1  "_struct_mon_nucl.auth_asym_id"                                        "_atom_site.auth_asym_id"                                   atom_site                               
struct_mon_nucl                                            1  "_struct_mon_nucl.auth_comp_id"                                        "_atom_site.auth_comp_id"                                   atom_site                               
struct_mon_nucl                                            1  "_struct_mon_nucl.auth_seq_id"                                         "_atom_site.auth_seq_id"                                    atom_site                               
struct_mon_nucl                                            1  "_struct_mon_nucl.label_alt_id"                                        "_atom_site.label_alt_id"                                   atom_site                               
struct_mon_nucl                                            1  "_struct_mon_nucl.label_comp_id"                                       "_atom_site.label_comp_id"                                  atom_site                               
struct_mon_nucl                                            1  "_struct_mon_nucl.label_seq_id"                                        "_atom_site.label_seq_id"                                   atom_site                               
struct_mon_nucl                                            1  "_struct_mon_nucl.label_asym_id"                                       "_atom_site.label_asym_id"                                  atom_site                               
struct_mon_prot                                            1  "_struct_mon_prot.auth_asym_id"                                        "_atom_site.auth_asym_id"                                   atom_site                               
struct_mon_prot                                            1  "_struct_mon_prot.auth_comp_id"                                        "_atom_site.auth_comp_id"                                   atom_site                               
struct_mon_prot                                            1  "_struct_mon_prot.auth_seq_id"                                         "_atom_site.auth_seq_id"                                    atom_site                               
struct_mon_prot                                            1  "_struct_mon_prot.label_alt_id"                                        "_atom_site.label_alt_id"                                   atom_site                               
struct_mon_prot                                            1  "_struct_mon_prot.label_comp_id"                                       "_atom_site.label_comp_id"                                  atom_site                               
struct_mon_prot                                            1  "_struct_mon_prot.label_seq_id"                                        "_atom_site.label_seq_id"                                   atom_site                               
struct_mon_prot                                            1  "_struct_mon_prot.label_asym_id"                                       "_atom_site.label_asym_id"                                  atom_site                               
struct_mon_prot_cis                                        1  "_struct_mon_prot_cis.auth_asym_id"                                    "_atom_site.auth_asym_id"                                   atom_site                               
struct_mon_prot_cis                                        1  "_struct_mon_prot_cis.auth_comp_id"                                    "_atom_site.auth_comp_id"                                   atom_site                               
struct_mon_prot_cis                                        1  "_struct_mon_prot_cis.auth_seq_id"                                     "_atom_site.auth_seq_id"                                    atom_site                               
struct_mon_prot_cis                                        1  "_struct_mon_prot_cis.label_alt_id"                                    "_atom_site.label_alt_id"                                   atom_site                               
struct_mon_prot_cis                                        1  "_struct_mon_prot_cis.label_comp_id"                                   "_atom_site.label_comp_id"                                  atom_site                               
struct_mon_prot_cis                                        1  "_struct_mon_prot_cis.label_seq_id"                                    "_atom_site.label_seq_id"                                   atom_site                               
struct_mon_prot_cis                                        1  "_struct_mon_prot_cis.label_asym_id"                                   "_atom_site.label_asym_id"                                  atom_site                               
struct_mon_prot_cis                                        1  "_struct_mon_prot_cis.pdbx_PDB_ins_code"                               "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_mon_prot_cis                                        1  "_struct_mon_prot_cis.pdbx_PDB_model_num"                              "_atom_site.pdbx_PDB_model_num"                             atom_site                               
struct_mon_prot_cis                                        2  "_struct_mon_prot_cis.pdbx_auth_asym_id_2"                             "_atom_site.auth_asym_id"                                   atom_site                               
struct_mon_prot_cis                                        2  "_struct_mon_prot_cis.pdbx_auth_comp_id_2"                             "_atom_site.auth_comp_id"                                   atom_site                               
struct_mon_prot_cis                                        2  "_struct_mon_prot_cis.pdbx_auth_seq_id_2"                              "_atom_site.auth_seq_id"                                    atom_site                               
struct_mon_prot_cis                                        2  "_struct_mon_prot_cis.pdbx_label_asym_id_2"                            "_atom_site.label_asym_id"                                  atom_site                               
struct_mon_prot_cis                                        2  "_struct_mon_prot_cis.pdbx_label_comp_id_2"                            "_atom_site.label_comp_id"                                  atom_site                               
struct_mon_prot_cis                                        2  "_struct_mon_prot_cis.pdbx_label_seq_id_2"                             "_atom_site.label_seq_id"                                   atom_site                               
struct_mon_prot_cis                                        2  "_struct_mon_prot_cis.pdbx_PDB_ins_code_2"                             "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_ncs_dom                                             1  "_struct_ncs_dom.pdbx_ens_id"                                          "_struct_ncs_ens.id"                                        struct_ncs_ens                          
struct_ncs_dom_lim                                         1  "_struct_ncs_dom_lim.beg_label_asym_id"                                "_struct_asym.id"                                           struct_asym                             
struct_ncs_dom_lim                                         2  "_struct_ncs_dom_lim.end_label_asym_id"                                "_struct_asym.id"                                           struct_asym                             
struct_ncs_dom_lim                                         3  "_struct_ncs_dom_lim.dom_id"                                           "_struct_ncs_dom.id"                                        struct_ncs_dom                          
struct_ncs_dom_lim                                         3  "_struct_ncs_dom_lim.pdbx_ens_id"                                      "_struct_ncs_dom.pdbx_ens_id"                               struct_ncs_dom                          
struct_ncs_ens_gen                                         1  "_struct_ncs_ens_gen.dom_id_1"                                         "_struct_ncs_dom.id"                                        struct_ncs_dom                          
struct_ncs_ens_gen                                         2  "_struct_ncs_ens_gen.dom_id_2"                                         "_struct_ncs_dom.id"                                        struct_ncs_dom                          
struct_ncs_ens_gen                                         3  "_struct_ncs_ens_gen.ens_id"                                           "_struct_ncs_ens.id"                                        struct_ncs_ens                          
struct_ncs_ens_gen                                         4  "_struct_ncs_ens_gen.oper_id"                                          "_struct_ncs_oper.id"                                       struct_ncs_oper                         
struct_ref                                                 1  "_struct_ref.entity_id"                                                "_entity.id"                                                entity                                  
struct_ref                                                 2  "_struct_ref.biol_id"                                                  "_struct_biol.id"                                           struct_biol                             
struct_ref_seq                                             1  "_struct_ref_seq.seq_align_beg"                                        "_entity_poly_seq.num"                                      entity_poly_seq                         
struct_ref_seq                                             2  "_struct_ref_seq.seq_align_end"                                        "_entity_poly_seq.num"                                      entity_poly_seq                         
struct_ref_seq_dif                                         2  "_struct_ref_seq_dif.mon_id"                                           "_entity_poly_seq.mon_id"                                   entity_poly_seq                         
struct_ref_seq_dif                                         2  "_struct_ref_seq_dif.seq_num"                                          "_entity_poly_seq.num"                                      entity_poly_seq                         
struct_ref_seq_dif                                         3  "_struct_ref_seq_dif.mon_id"                                           "_pdbx_poly_seq_scheme.mon_id"                              pdbx_poly_seq_scheme                    
struct_ref_seq_dif                                         3  "_struct_ref_seq_dif.seq_num"                                          "_pdbx_poly_seq_scheme.seq_id"                              pdbx_poly_seq_scheme                    
struct_ref_seq_dif                                         3  "_struct_ref_seq_dif.pdbx_pdb_strand_id"                               "_pdbx_poly_seq_scheme.pdb_strand_id"                       pdbx_poly_seq_scheme                    
struct_ref_seq_dif                                         3  "_struct_ref_seq_dif.pdbx_pdb_ins_code"                                "_pdbx_poly_seq_scheme.pdb_ins_code"                        pdbx_poly_seq_scheme                    
struct_ref_seq_dif                                         3  "_struct_ref_seq_dif.pdbx_auth_seq_num"                                "_pdbx_poly_seq_scheme.pdb_seq_num"                         pdbx_poly_seq_scheme                    
struct_ref_seq_dif                                         4  "_struct_ref_seq_dif.align_id"                                         "_struct_ref_seq.align_id"                                  struct_ref_seq                          
struct_sheet_hbond                                         1  "_struct_sheet_hbond.range_1_beg_auth_atom_id"                         "_atom_site.auth_atom_id"                                   atom_site                               
struct_sheet_hbond                                         1  "_struct_sheet_hbond.range_1_beg_auth_seq_id"                          "_atom_site.auth_seq_id"                                    atom_site                               
struct_sheet_hbond                                         1  "_struct_sheet_hbond.range_1_beg_label_atom_id"                        "_atom_site.label_atom_id"                                  atom_site                               
struct_sheet_hbond                                         1  "_struct_sheet_hbond.range_1_beg_label_seq_id"                         "_atom_site.label_seq_id"                                   atom_site                               
struct_sheet_hbond                                         1  "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id"                    "_atom_site.auth_comp_id"                                   atom_site                               
struct_sheet_hbond                                         1  "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id"                    "_atom_site.auth_asym_id"                                   atom_site                               
struct_sheet_hbond                                         1  "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id"                   "_atom_site.label_comp_id"                                  atom_site                               
struct_sheet_hbond                                         1  "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id"                   "_atom_site.label_asym_id"                                  atom_site                               
struct_sheet_hbond                                         1  "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code"                    "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_sheet_hbond                                         2  "_struct_sheet_hbond.range_1_end_auth_atom_id"                         "_atom_site.auth_atom_id"                                   atom_site                               
struct_sheet_hbond                                         2  "_struct_sheet_hbond.range_1_end_auth_seq_id"                          "_atom_site.auth_seq_id"                                    atom_site                               
struct_sheet_hbond                                         2  "_struct_sheet_hbond.range_1_end_label_atom_id"                        "_atom_site.label_atom_id"                                  atom_site                               
struct_sheet_hbond                                         2  "_struct_sheet_hbond.range_1_end_label_seq_id"                         "_atom_site.label_seq_id"                                   atom_site                               
struct_sheet_hbond                                         2  "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id"                    "_atom_site.auth_comp_id"                                   atom_site                               
struct_sheet_hbond                                         2  "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id"                    "_atom_site.auth_asym_id"                                   atom_site                               
struct_sheet_hbond                                         2  "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id"                   "_atom_site.label_comp_id"                                  atom_site                               
struct_sheet_hbond                                         2  "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id"                   "_atom_site.label_asym_id"                                  atom_site                               
struct_sheet_hbond                                         2  "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code"                    "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_sheet_hbond                                         3  "_struct_sheet_hbond.range_2_beg_auth_atom_id"                         "_atom_site.auth_atom_id"                                   atom_site                               
struct_sheet_hbond                                         3  "_struct_sheet_hbond.range_2_beg_auth_seq_id"                          "_atom_site.auth_seq_id"                                    atom_site                               
struct_sheet_hbond                                         3  "_struct_sheet_hbond.range_2_beg_label_atom_id"                        "_atom_site.label_atom_id"                                  atom_site                               
struct_sheet_hbond                                         3  "_struct_sheet_hbond.range_2_beg_label_seq_id"                         "_atom_site.label_seq_id"                                   atom_site                               
struct_sheet_hbond                                         3  "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id"                   "_atom_site.label_comp_id"                                  atom_site                               
struct_sheet_hbond                                         3  "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id"                   "_atom_site.label_asym_id"                                  atom_site                               
struct_sheet_hbond                                         3  "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code"                    "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_sheet_hbond                                         4  "_struct_sheet_hbond.range_2_end_auth_atom_id"                         "_atom_site.auth_atom_id"                                   atom_site                               
struct_sheet_hbond                                         4  "_struct_sheet_hbond.range_2_end_auth_seq_id"                          "_atom_site.auth_seq_id"                                    atom_site                               
struct_sheet_hbond                                         4  "_struct_sheet_hbond.range_2_end_label_atom_id"                        "_atom_site.label_atom_id"                                  atom_site                               
struct_sheet_hbond                                         4  "_struct_sheet_hbond.range_2_end_label_seq_id"                         "_atom_site.label_seq_id"                                   atom_site                               
struct_sheet_hbond                                         4  "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id"                   "_atom_site.label_comp_id"                                  atom_site                               
struct_sheet_hbond                                         4  "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id"                   "_atom_site.label_asym_id"                                  atom_site                               
struct_sheet_hbond                                         5  "_struct_sheet_hbond.sheet_id"                                         "_struct_sheet.id"                                          struct_sheet                            
struct_sheet_hbond                                         6  "_struct_sheet_hbond.range_id_1"                                       "_struct_sheet_range.id"                                    struct_sheet_range                      
struct_sheet_hbond                                         7  "_struct_sheet_hbond.range_id_2"                                       "_struct_sheet_range.id"                                    struct_sheet_range                      
struct_sheet_order                                         1  "_struct_sheet_order.sheet_id"                                         "_struct_sheet.id"                                          struct_sheet                            
struct_sheet_order                                         2  "_struct_sheet_order.range_id_1"                                       "_struct_sheet_range.id"                                    struct_sheet_range                      
struct_sheet_order                                         3  "_struct_sheet_order.range_id_2"                                       "_struct_sheet_range.id"                                    struct_sheet_range                      
struct_sheet_range                                         1  "_struct_sheet_range.beg_auth_asym_id"                                 "_atom_site.auth_asym_id"                                   atom_site                               
struct_sheet_range                                         1  "_struct_sheet_range.beg_auth_comp_id"                                 "_atom_site.auth_comp_id"                                   atom_site                               
struct_sheet_range                                         1  "_struct_sheet_range.beg_auth_seq_id"                                  "_atom_site.auth_seq_id"                                    atom_site                               
struct_sheet_range                                         1  "_struct_sheet_range.beg_label_comp_id"                                "_atom_site.label_comp_id"                                  atom_site                               
struct_sheet_range                                         1  "_struct_sheet_range.beg_label_seq_id"                                 "_atom_site.label_seq_id"                                   atom_site                               
struct_sheet_range                                         1  "_struct_sheet_range.beg_label_asym_id"                                "_atom_site.label_asym_id"                                  atom_site                               
struct_sheet_range                                         1  "_struct_sheet_range.pdbx_beg_PDB_ins_code"                            "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_sheet_range                                         2  "_struct_sheet_range.end_auth_asym_id"                                 "_atom_site.auth_asym_id"                                   atom_site                               
struct_sheet_range                                         2  "_struct_sheet_range.end_auth_comp_id"                                 "_atom_site.auth_comp_id"                                   atom_site                               
struct_sheet_range                                         2  "_struct_sheet_range.end_auth_seq_id"                                  "_atom_site.auth_seq_id"                                    atom_site                               
struct_sheet_range                                         2  "_struct_sheet_range.end_label_comp_id"                                "_atom_site.label_comp_id"                                  atom_site                               
struct_sheet_range                                         2  "_struct_sheet_range.end_label_seq_id"                                 "_atom_site.label_seq_id"                                   atom_site                               
struct_sheet_range                                         2  "_struct_sheet_range.end_label_asym_id"                                "_atom_site.label_asym_id"                                  atom_site                               
struct_sheet_range                                         2  "_struct_sheet_range.pdbx_end_PDB_ins_code"                            "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
struct_sheet_range                                         3  "_struct_sheet_range.sheet_id"                                         "_struct_sheet.id"                                          struct_sheet                            
struct_sheet_topology                                      1  "_struct_sheet_topology.sheet_id"                                      "_struct_sheet.id"                                          struct_sheet                            
struct_sheet_topology                                      2  "_struct_sheet_topology.range_id_1"                                    "_struct_sheet_range.id"                                    struct_sheet_range                      
struct_sheet_topology                                      3  "_struct_sheet_topology.range_id_2"                                    "_struct_sheet_range.id"                                    struct_sheet_range                      
struct_site_gen                                            1  "_struct_site_gen.auth_asym_id"                                        "_atom_site.auth_asym_id"                                   atom_site                               
struct_site_gen                                            1  "_struct_site_gen.auth_atom_id"                                        "_atom_site.auth_atom_id"                                   atom_site                               
struct_site_gen                                            1  "_struct_site_gen.auth_comp_id"                                        "_atom_site.auth_comp_id"                                   atom_site                               
struct_site_gen                                            1  "_struct_site_gen.auth_seq_id"                                         "_atom_site.auth_seq_id"                                    atom_site                               
struct_site_gen                                            1  "_struct_site_gen.label_alt_id"                                        "_atom_site.label_alt_id"                                   atom_site                               
struct_site_gen                                            1  "_struct_site_gen.label_comp_id"                                       "_atom_site.label_comp_id"                                  atom_site                               
struct_site_gen                                            1  "_struct_site_gen.label_atom_id"                                       "_atom_site.label_atom_id"                                  atom_site                               
struct_site_gen                                            1  "_struct_site_gen.label_seq_id"                                        "_atom_site.label_seq_id"                                   atom_site                               
struct_site_gen                                            1  "_struct_site_gen.label_asym_id"                                       "_atom_site.label_asym_id"                                  atom_site                               
struct_site_gen                                            2  "_struct_site_gen.site_id"                                             "_struct_site.id"                                           struct_site                             
struct_site_keywords                                       1  "_struct_site_keywords.site_id"                                        "_struct_site.id"                                           struct_site                             
struct_site_view                                           1  "_struct_site_view.site_id"                                            "_struct_site.id"                                           struct_site                             
symmetry                                                   1  "_symmetry.entry_id"                                                   "_entry.id"                                                 entry                                   
pdbx_remediation_atom_site_mapping                         1  "_pdbx_remediation_atom_site_mapping.label_alt_id"                     "_atom_site.label_alt_id"                                   atom_site                               
pdbx_remediation_atom_site_mapping                         1  "_pdbx_remediation_atom_site_mapping.label_asym_id"                    "_atom_site.label_asym_id"                                  atom_site                               
pdbx_remediation_atom_site_mapping                         1  "_pdbx_remediation_atom_site_mapping.label_atom_id"                    "_atom_site.label_atom_id"                                  atom_site                               
pdbx_remediation_atom_site_mapping                         1  "_pdbx_remediation_atom_site_mapping.label_comp_id"                    "_atom_site.label_comp_id"                                  atom_site                               
pdbx_remediation_atom_site_mapping                         1  "_pdbx_remediation_atom_site_mapping.label_seq_id"                     "_atom_site.label_seq_id"                                   atom_site                               
pdbx_remediation_atom_site_mapping                         1  "_pdbx_remediation_atom_site_mapping.PDB_ins_code"                     "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_remediation_atom_site_mapping                         2  "_pdbx_remediation_atom_site_mapping.auth_asym_id"                     "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_remediation_atom_site_mapping                         2  "_pdbx_remediation_atom_site_mapping.auth_atom_id"                     "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_remediation_atom_site_mapping                         2  "_pdbx_remediation_atom_site_mapping.auth_comp_id"                     "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_remediation_atom_site_mapping                         2  "_pdbx_remediation_atom_site_mapping.auth_seq_id"                      "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_remediation_atom_site_mapping                         2  "_pdbx_remediation_atom_site_mapping.PDB_ins_code"                     "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_chem_comp_atom_feature                                1  "_pdbx_chem_comp_atom_feature.comp_id"                                 "_chem_comp_atom.comp_id"                                   chem_comp_atom                          
pdbx_chem_comp_atom_feature                                1  "_pdbx_chem_comp_atom_feature.atom_id"                                 "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_struct_group_components                               1  "_pdbx_struct_group_components.struct_group_id"                        "_pdbx_struct_group_list.struct_group_id"                   pdbx_struct_group_list                  
pdbx_struct_group_components                               2  "_pdbx_struct_group_components.auth_asym_id"                           "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_group_components                               2  "_pdbx_struct_group_components.auth_comp_id"                           "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_group_components                               2  "_pdbx_struct_group_components.auth_seq_id"                            "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_group_components                               2  "_pdbx_struct_group_components.label_asym_id"                          "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_group_components                               2  "_pdbx_struct_group_components.label_comp_id"                          "_atom_site.label_comp_id"                                  atom_site                               
pdbx_struct_group_components                               2  "_pdbx_struct_group_components.label_seq_id"                           "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_group_components                               2  "_pdbx_struct_group_components.PDB_ins_code"                           "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_struct_group_components                               2  "_pdbx_struct_group_components.PDB_model_num"                          "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_struct_group_components                               2  "_pdbx_struct_group_components.label_alt_id"                           "_atom_site.label_alt_id"                                   atom_site                               
pdbx_struct_group_component_range                          1  "_pdbx_struct_group_component_range.struct_group_id"                   "_pdbx_struct_group_list.struct_group_id"                   pdbx_struct_group_list                  
pdbx_struct_group_component_range                          2  "_pdbx_struct_group_component_range.PDB_model_num"                     "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_struct_group_component_range                          2  "_pdbx_struct_group_component_range.beg_auth_asym_id"                  "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_group_component_range                          2  "_pdbx_struct_group_component_range.beg_auth_comp_id"                  "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_group_component_range                          2  "_pdbx_struct_group_component_range.beg_auth_seq_id"                   "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_group_component_range                          2  "_pdbx_struct_group_component_range.beg_label_asym_id"                 "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_group_component_range                          2  "_pdbx_struct_group_component_range.beg_label_comp_id"                 "_atom_site.label_comp_id"                                  atom_site                               
pdbx_struct_group_component_range                          2  "_pdbx_struct_group_component_range.beg_label_seq_id"                  "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_group_component_range                          2  "_pdbx_struct_group_component_range.beg_PDB_ins_code"                  "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_struct_group_component_range                          2  "_pdbx_struct_group_component_range.beg_label_alt_id"                  "_atom_site.label_alt_id"                                   atom_site                               
pdbx_struct_group_component_range                          3  "_pdbx_struct_group_component_range.end_auth_asym_id"                  "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_struct_group_component_range                          3  "_pdbx_struct_group_component_range.end_auth_comp_id"                  "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_struct_group_component_range                          3  "_pdbx_struct_group_component_range.end_auth_seq_id"                   "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_struct_group_component_range                          3  "_pdbx_struct_group_component_range.end_label_asym_id"                 "_atom_site.label_asym_id"                                  atom_site                               
pdbx_struct_group_component_range                          3  "_pdbx_struct_group_component_range.end_label_comp_id"                 "_atom_site.label_comp_id"                                  atom_site                               
pdbx_struct_group_component_range                          3  "_pdbx_struct_group_component_range.end_label_seq_id"                  "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_group_component_range                          3  "_pdbx_struct_group_component_range.end_PDB_ins_code"                  "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_struct_group_component_range                          3  "_pdbx_struct_group_component_range.end_label_alt_id"                  "_atom_site.label_alt_id"                                   atom_site                               
pdbx_nmr_computing                                         1  "_pdbx_nmr_computing.entry_id"                                         "_entry.id"                                                 entry                                   
pdbx_atlas                                                 1  "_pdbx_atlas.entry_id"                                                 "_entry.id"                                                 entry                                   
pdbx_chem_comp_nonstandard                                 1  "_pdbx_chem_comp_nonstandard.comp_id"                                  "_chem_comp.id"                                             chem_comp                               
pdbx_coord                                                 1  "_pdbx_coord.entry_id"                                                 "_entry.id"                                                 entry                                   
pdbx_database_PDB_master                                   1  "_pdbx_database_PDB_master.entry_id"                                   "_entry.id"                                                 entry                                   
pdbx_entity_func_bind_mode                                 1  "_pdbx_entity_func_bind_mode.entity_id"                                "_entity.id"                                                entity                                  
pdbx_entity_func_enzyme                                    1  "_pdbx_entity_func_enzyme.bind_mode_id"                                "_pdbx_entity_func_bind_mode.id"                            pdbx_entity_func_bind_mode              
pdbx_entity_func_other                                     1  "_pdbx_entity_func_other.bind_mode_id"                                 "_pdbx_entity_func_bind_mode.id"                            pdbx_entity_func_bind_mode              
pdbx_entity_func_regulatory                                1  "_pdbx_entity_func_regulatory.bind_mode_id"                            "_pdbx_entity_func_bind_mode.id"                            pdbx_entity_func_bind_mode              
pdbx_entity_func_structural                                1  "_pdbx_entity_func_structural.bind_mode_id"                            "_pdbx_entity_func_bind_mode.id"                            pdbx_entity_func_bind_mode              
pdbx_entity_poly_domain                                    1  "_pdbx_entity_poly_domain.entity_id"                                   "_entity.id"                                                entity                                  
pdbx_entity_poly_domain                                    2  "_pdbx_entity_poly_domain.begin_mon_id"                                "_entity_poly_seq.mon_id"                                   entity_poly_seq                         
pdbx_entity_poly_domain                                    2  "_pdbx_entity_poly_domain.begin_seq_num"                               "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_entity_poly_domain                                    3  "_pdbx_entity_poly_domain.end_mon_id"                                  "_entity_poly_seq.mon_id"                                   entity_poly_seq                         
pdbx_entity_poly_domain                                    3  "_pdbx_entity_poly_domain.end_seq_num"                                 "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_entity_poly_na_nonstandard                            1  "_pdbx_entity_poly_na_nonstandard.entity_id"                           "_entity.id"                                                entity                                  
pdbx_entity_poly_na_type                                   1  "_pdbx_entity_poly_na_type.entity_id"                                  "_entity.id"                                                entity                                  
pdbx_entity_poly_protein_class                             1  "_pdbx_entity_poly_protein_class.entity_id"                            "_entity.id"                                                entity                                  
pdbx_na_struct_keywds                                      1  "_pdbx_na_struct_keywds.entry_id"                                      "_entry.id"                                                 entry                                   
pdbx_rms_devs_cov_by_monomer                               1  "_pdbx_rms_devs_cov_by_monomer.model_id"                               "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_rms_devs_cov_by_monomer                               1  "_pdbx_rms_devs_cov_by_monomer.auth_asym_id"                           "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_rms_devs_cov_by_monomer                               1  "_pdbx_rms_devs_cov_by_monomer.label_asym_id"                          "_atom_site.label_asym_id"                                  atom_site                               
pdbx_rms_devs_cov_by_monomer                               1  "_pdbx_rms_devs_cov_by_monomer.label_comp_id"                          "_atom_site.label_comp_id"                                  atom_site                               
pdbx_rms_devs_cov_by_monomer                               1  "_pdbx_rms_devs_cov_by_monomer.auth_seq_id"                            "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_rms_devs_cov_by_monomer                               1  "_pdbx_rms_devs_cov_by_monomer.label_seq_id"                           "_atom_site.label_seq_id"                                   atom_site                               
pdbx_rms_devs_covalent                                     1  "_pdbx_rms_devs_covalent.entry_id"                                     "_entry.id"                                                 entry                                   
pdbx_sequence_pattern                                      1  "_pdbx_sequence_pattern.label_asym_id"                                 "_atom_site.label_asym_id"                                  atom_site                               
pdbx_sequence_pattern                                      1  "_pdbx_sequence_pattern.auth_asym_id"                                  "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_stereochemistry                                       1  "_pdbx_stereochemistry.model_id"                                       "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_stereochemistry                                       1  "_pdbx_stereochemistry.auth_asym_id"                                   "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_stereochemistry                                       1  "_pdbx_stereochemistry.label_asym_id"                                  "_atom_site.label_asym_id"                                  atom_site                               
pdbx_stereochemistry                                       1  "_pdbx_stereochemistry.label_comp_id"                                  "_atom_site.label_comp_id"                                  atom_site                               
pdbx_stereochemistry                                       1  "_pdbx_stereochemistry.auth_seq_id"                                    "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_stereochemistry                                       1  "_pdbx_stereochemistry.label_seq_id"                                   "_atom_site.label_seq_id"                                   atom_site                               
pdbx_stereochemistry                                       1  "_pdbx_stereochemistry.label_atom_id"                                  "_atom_site.label_atom_id"                                  atom_site                               
pdbx_stereochemistry                                       1  "_pdbx_stereochemistry.label_alt_id"                                   "_atom_site.label_alt_id"                                   atom_site                               
pdbx_stereochemistry                                       2  "_pdbx_stereochemistry.label_atom_id_u"                                "_atom_site.label_atom_id"                                  atom_site                               
pdbx_stereochemistry                                       2  "_pdbx_stereochemistry.label_alt_id_u"                                 "_atom_site.label_alt_id"                                   atom_site                               
pdbx_stereochemistry                                       3  "_pdbx_stereochemistry.label_atom_id_v"                                "_atom_site.label_atom_id"                                  atom_site                               
pdbx_stereochemistry                                       3  "_pdbx_stereochemistry.label_alt_id_v"                                 "_atom_site.label_alt_id"                                   atom_site                               
pdbx_stereochemistry                                       4  "_pdbx_stereochemistry.label_atom_id_w"                                "_atom_site.label_atom_id"                                  atom_site                               
pdbx_stereochemistry                                       4  "_pdbx_stereochemistry.label_alt_id_w"                                 "_atom_site.label_alt_id"                                   atom_site                               
pdbx_struct_biol_func                                      1  "_pdbx_struct_biol_func.biol_id"                                       "_struct_biol.id"                                           struct_biol                             
pdbx_sugar_phosphate_geometry                              1  "_pdbx_sugar_phosphate_geometry.model_id"                              "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_sugar_phosphate_geometry                              1  "_pdbx_sugar_phosphate_geometry.auth_asym_id"                          "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_sugar_phosphate_geometry                              1  "_pdbx_sugar_phosphate_geometry.label_asym_id"                         "_atom_site.label_asym_id"                                  atom_site                               
pdbx_sugar_phosphate_geometry                              1  "_pdbx_sugar_phosphate_geometry.label_comp_id"                         "_atom_site.label_comp_id"                                  atom_site                               
pdbx_sugar_phosphate_geometry                              1  "_pdbx_sugar_phosphate_geometry.auth_seq_id"                           "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_sugar_phosphate_geometry                              1  "_pdbx_sugar_phosphate_geometry.label_seq_id"                          "_atom_site.label_seq_id"                                   atom_site                               
pdbx_sugar_phosphate_geometry                              2  "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime"               "_atom_site.label_comp_id"                                  atom_site                               
pdbx_sugar_phosphate_geometry                              3  "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime"               "_atom_site.label_comp_id"                                  atom_site                               
pdbx_summary_flags                                         1  "_pdbx_summary_flags.entry_id"                                         "_entry.id"                                                 entry                                   
pdbx_view_category                                         1  "_pdbx_view_category.view_group_id"                                    "_pdbx_view_category_group.view_group_id"                   pdbx_view_category_group                
pdbx_view_item                                             1  "_pdbx_view_item.category_id"                                          "_pdbx_view_category.category_id"                           pdbx_view_category                      
pdbx_virtual_angle                                         1  "_pdbx_virtual_angle.model_id"                                         "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_virtual_bond                                          1  "_pdbx_virtual_bond.model_id"                                          "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_virtual_torsion                                       1  "_pdbx_virtual_torsion.model_id"                                       "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_data_processing_cell                                  1  "_pdbx_data_processing_cell.entry_id"                                  "_entry.id"                                                 entry                                   
pdbx_data_processing_detector                              1  "_pdbx_data_processing_detector.entry_id"                              "_entry.id"                                                 entry                                   
pdbx_data_processing_reflns                                1  "_pdbx_data_processing_reflns.entry_id"                                "_entry.id"                                                 entry                                   
pdbx_entity_name_instance                                  1  "_pdbx_entity_name_instance.name"                                      "_pdbx_entity_name_taxonomy.name"                           pdbx_entity_name_taxonomy               
pdbx_entity_name_taxonomy                                  1  "_pdbx_entity_name_taxonomy.id"                                        "_pdbx_entity_name_taxonomy_tree.id"                        pdbx_entity_name_taxonomy_tree          
pdbx_entity_name_taxonomy_tree                             1  "_pdbx_entity_name_taxonomy_tree.id"                                   "_pdbx_entity_name_taxonomy_tree.parent_id"                 pdbx_entity_name_taxonomy_tree          
pdbx_missing_atom_nonpoly                                  1  "_pdbx_missing_atom_nonpoly.model_id"                                  "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_missing_atom_nonpoly                                  1  "_pdbx_missing_atom_nonpoly.auth_asym_id"                              "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_missing_atom_nonpoly                                  1  "_pdbx_missing_atom_nonpoly.auth_comp_id"                              "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_missing_atom_nonpoly                                  1  "_pdbx_missing_atom_nonpoly.auth_seq_id"                               "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_missing_atom_nonpoly                                  1  "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id"                        "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_missing_atom_nonpoly                                  1  "_pdbx_missing_atom_nonpoly.label_asym_id"                             "_atom_site.label_asym_id"                                  atom_site                               
pdbx_missing_atom_nonpoly                                  1  "_pdbx_missing_atom_nonpoly.label_comp_id"                             "_atom_site.label_comp_id"                                  atom_site                               
pdbx_missing_atom_poly                                     1  "_pdbx_missing_atom_poly.model_id"                                     "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_missing_atom_poly                                     1  "_pdbx_missing_atom_poly.auth_asym_id"                                 "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_missing_atom_poly                                     1  "_pdbx_missing_atom_poly.auth_comp_id"                                 "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_missing_atom_poly                                     1  "_pdbx_missing_atom_poly.auth_seq_id"                                  "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_missing_atom_poly                                     1  "_pdbx_missing_atom_poly.auth_PDB_insert_id"                           "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_missing_atom_poly                                     1  "_pdbx_missing_atom_poly.label_asym_id"                                "_atom_site.label_asym_id"                                  atom_site                               
pdbx_missing_atom_poly                                     1  "_pdbx_missing_atom_poly.label_comp_id"                                "_atom_site.label_comp_id"                                  atom_site                               
pdbx_missing_atom_poly                                     1  "_pdbx_missing_atom_poly.label_seq_id"                                 "_atom_site.label_seq_id"                                   atom_site                               
pdbx_post_process_details                                  1  "_pdbx_post_process_details.entry_id"                                  "_entry.id"                                                 entry                                   
pdbx_post_process_status                                   1  "_pdbx_post_process_status.entry_id"                                   "_entry.id"                                                 entry                                   
pdbx_rmch_outlier                                          1  "_pdbx_rmch_outlier.model_id"                                          "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_rmch_outlier                                          1  "_pdbx_rmch_outlier.auth_asym_id"                                      "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_rmch_outlier                                          1  "_pdbx_rmch_outlier.auth_comp_id"                                      "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_rmch_outlier                                          1  "_pdbx_rmch_outlier.auth_seq_id"                                       "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_rmch_outlier                                          1  "_pdbx_rmch_outlier.auth_PDB_insert_id"                                "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_rmch_outlier                                          1  "_pdbx_rmch_outlier.label_asym_id"                                     "_atom_site.label_asym_id"                                  atom_site                               
pdbx_rmch_outlier                                          1  "_pdbx_rmch_outlier.label_comp_id"                                     "_atom_site.label_comp_id"                                  atom_site                               
pdbx_rmch_outlier                                          1  "_pdbx_rmch_outlier.label_seq_id"                                      "_atom_site.label_seq_id"                                   atom_site                               
pdbx_struct_ncs_virus_gen                                  1  "_pdbx_struct_ncs_virus_gen.asym_id"                                   "_struct_asym.id"                                           struct_asym                             
pdbx_struct_ncs_virus_gen                                  2  "_pdbx_struct_ncs_virus_gen.oper_id"                                   "_struct_ncs_oper.id"                                       struct_ncs_oper                         
pdbx_val_angle                                             1  "_pdbx_val_angle.model_id"                                             "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.auth_asym_id_1"                                       "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.auth_atom_id_1"                                       "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.auth_comp_id_1"                                       "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.auth_seq_id_1"                                        "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.auth_PDB_insert_id_1"                                 "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.label_alt_id_1"                                       "_atom_site.label_alt_id"                                   atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.label_asym_id_1"                                      "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.label_atom_id_1"                                      "_atom_site.label_atom_id"                                  atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.label_comp_id_1"                                      "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_angle                                             1  "_pdbx_val_angle.label_seq_id_1"                                       "_atom_site.label_seq_id"                                   atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.auth_atom_id_2"                                       "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.auth_asym_id_2"                                       "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.auth_comp_id_2"                                       "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.auth_seq_id_2"                                        "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.auth_PDB_insert_id_2"                                 "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.label_alt_id_2"                                       "_atom_site.label_alt_id"                                   atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.label_asym_id_2"                                      "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.label_atom_id_2"                                      "_atom_site.label_atom_id"                                  atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.label_comp_id_2"                                      "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_angle                                             2  "_pdbx_val_angle.label_seq_id_2"                                       "_atom_site.label_seq_id"                                   atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.auth_atom_id_3"                                       "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.auth_asym_id_3"                                       "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.auth_comp_id_3"                                       "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.auth_seq_id_3"                                        "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.auth_PDB_insert_id_3"                                 "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.label_alt_id_3"                                       "_atom_site.label_alt_id"                                   atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.label_asym_id_3"                                      "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.label_atom_id_3"                                      "_atom_site.label_atom_id"                                  atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.label_comp_id_3"                                      "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_angle                                             3  "_pdbx_val_angle.label_seq_id_3"                                       "_atom_site.label_seq_id"                                   atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.model_id"                                              "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.auth_asym_id_1"                                        "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.auth_atom_id_1"                                        "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.auth_comp_id_1"                                        "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.auth_seq_id_1"                                         "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.auth_PDB_insert_id_1"                                  "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.label_alt_id_1"                                        "_atom_site.label_alt_id"                                   atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.label_asym_id_1"                                       "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.label_atom_id_1"                                       "_atom_site.label_atom_id"                                  atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.label_comp_id_1"                                       "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_bond                                              1  "_pdbx_val_bond.label_seq_id_1"                                        "_atom_site.label_seq_id"                                   atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.auth_atom_id_2"                                        "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.auth_asym_id_2"                                        "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.auth_comp_id_2"                                        "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.auth_seq_id_2"                                         "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.auth_PDB_insert_id_2"                                  "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.label_alt_id_2"                                        "_atom_site.label_alt_id"                                   atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.label_asym_id_2"                                       "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.label_atom_id_2"                                       "_atom_site.label_atom_id"                                  atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.label_comp_id_2"                                       "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_bond                                              2  "_pdbx_val_bond.label_seq_id_2"                                        "_atom_site.label_seq_id"                                   atom_site                               
pdbx_val_chiral                                            1  "_pdbx_val_chiral.model_id"                                            "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_val_chiral                                            1  "_pdbx_val_chiral.auth_asym_id"                                        "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_chiral                                            1  "_pdbx_val_chiral.auth_comp_id"                                        "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_chiral                                            1  "_pdbx_val_chiral.auth_seq_id"                                         "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_chiral                                            1  "_pdbx_val_chiral.auth_PDB_insert_id"                                  "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_chiral                                            1  "_pdbx_val_chiral.label_asym_id"                                       "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_chiral                                            1  "_pdbx_val_chiral.label_comp_id"                                       "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_chiral                                            1  "_pdbx_val_chiral.label_seq_id"                                        "_atom_site.label_seq_id"                                   atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.model_id"                                           "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.auth_asym_id_1"                                     "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.auth_atom_id_1"                                     "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.auth_comp_id_1"                                     "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.auth_seq_id_1"                                      "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.auth_PDB_insert_id_1"                               "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.label_alt_id_1"                                     "_atom_site.label_alt_id"                                   atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.label_asym_id_1"                                    "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.label_atom_id_1"                                    "_atom_site.label_atom_id"                                  atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.label_comp_id_1"                                    "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_contact                                           1  "_pdbx_val_contact.label_seq_id_1"                                     "_atom_site.label_seq_id"                                   atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.auth_atom_id_2"                                     "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.auth_asym_id_2"                                     "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.auth_comp_id_2"                                     "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.auth_seq_id_2"                                      "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.auth_PDB_insert_id_2"                               "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.label_alt_id_2"                                     "_atom_site.label_alt_id"                                   atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.label_asym_id_2"                                    "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.label_atom_id_2"                                    "_atom_site.label_atom_id"                                  atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.label_comp_id_2"                                    "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_contact                                           2  "_pdbx_val_contact.label_seq_id_2"                                     "_atom_site.label_seq_id"                                   atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.model_id"                                       "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.auth_asym_id_1"                                 "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.auth_atom_id_1"                                 "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.auth_comp_id_1"                                 "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.auth_seq_id_1"                                  "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.auth_PDB_insert_id_1"                           "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.label_alt_id_1"                                 "_atom_site.label_alt_id"                                   atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.label_asym_id_1"                                "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.label_atom_id_1"                                "_atom_site.label_atom_id"                                  atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.label_comp_id_1"                                "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_sym_contact                                       1  "_pdbx_val_sym_contact.label_seq_id_1"                                 "_atom_site.label_seq_id"                                   atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.auth_atom_id_2"                                 "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.auth_asym_id_2"                                 "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.auth_comp_id_2"                                 "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.auth_seq_id_2"                                  "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.auth_PDB_insert_id_2"                           "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.label_alt_id_2"                                 "_atom_site.label_alt_id"                                   atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.label_asym_id_2"                                "_atom_site.label_asym_id"                                  atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.label_atom_id_2"                                "_atom_site.label_atom_id"                                  atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.label_comp_id_2"                                "_atom_site.label_comp_id"                                  atom_site                               
pdbx_val_sym_contact                                       2  "_pdbx_val_sym_contact.label_seq_id_2"                                 "_atom_site.label_seq_id"                                   atom_site                               
pdbx_family_prd_audit                                      1  "_pdbx_family_prd_audit.family_prd_id"                                 "_pdbx_reference_molecule_family.family_prd_id"             pdbx_reference_molecule_family          
pdbx_prd_audit                                             1  "_pdbx_prd_audit.prd_id"                                               "_pdbx_reference_molecule.prd_id"                           pdbx_reference_molecule                 
pdbx_reference_molecule_list                               1  "_pdbx_reference_molecule_list.family_prd_id"                          "_pdbx_reference_molecule_family.family_prd_id"             pdbx_reference_molecule_family          
pdbx_reference_molecule_annotation                         1  "_pdbx_reference_molecule_annotation.family_prd_id"                    "_pdbx_reference_molecule_list.family_prd_id"               pdbx_reference_molecule_list            
pdbx_reference_molecule_annotation                         1  "_pdbx_reference_molecule_annotation.prd_id"                           "_pdbx_reference_molecule_list.prd_id"                      pdbx_reference_molecule_list            
pdbx_reference_molecule_details                            1  "_pdbx_reference_molecule_details.family_prd_id"                       "_pdbx_reference_molecule_list.family_prd_id"               pdbx_reference_molecule_list            
pdbx_reference_molecule_details                            1  "_pdbx_reference_molecule_details.prd_id"                              "_pdbx_reference_molecule_list.prd_id"                      pdbx_reference_molecule_list            
pdbx_reference_molecule_synonyms                           1  "_pdbx_reference_molecule_synonyms.family_prd_id"                      "_pdbx_reference_molecule_list.family_prd_id"               pdbx_reference_molecule_list            
pdbx_reference_molecule_synonyms                           1  "_pdbx_reference_molecule_synonyms.prd_id"                             "_pdbx_reference_molecule_list.prd_id"                      pdbx_reference_molecule_list            
pdbx_reference_entity_subcomponents                        1  "_pdbx_reference_entity_subcomponents.prd_id"                          "_pdbx_reference_molecule.prd_id"                           pdbx_reference_molecule                 
pdbx_reference_molecule_features                           1  "_pdbx_reference_molecule_features.family_prd_id"                      "_pdbx_reference_molecule_list.family_prd_id"               pdbx_reference_molecule_list            
pdbx_reference_molecule_features                           1  "_pdbx_reference_molecule_features.prd_id"                             "_pdbx_reference_molecule_list.prd_id"                      pdbx_reference_molecule_list            
pdbx_reference_molecule_related_structures                 1  "_pdbx_reference_molecule_related_structures.family_prd_id"            "_pdbx_reference_molecule_list.family_prd_id"               pdbx_reference_molecule_list            
pdbx_reference_molecule_related_structures                 2  "_pdbx_reference_molecule_related_structures.citation_id"              "_citation.id"                                              citation                                
pdbx_reference_entity_list                                 1  "_pdbx_reference_entity_list.prd_id"                                   "_pdbx_reference_molecule.prd_id"                           pdbx_reference_molecule                 
pdbx_reference_entity_nonpoly                              1  "_pdbx_reference_entity_nonpoly.prd_id"                                "_pdbx_reference_entity_list.prd_id"                        pdbx_reference_entity_list              
pdbx_reference_entity_nonpoly                              1  "_pdbx_reference_entity_nonpoly.ref_entity_id"                         "_pdbx_reference_entity_list.ref_entity_id"                 pdbx_reference_entity_list              
pdbx_reference_entity_poly                                 1  "_pdbx_reference_entity_poly.prd_id"                                   "_pdbx_reference_entity_list.prd_id"                        pdbx_reference_entity_list              
pdbx_reference_entity_poly                                 1  "_pdbx_reference_entity_poly.ref_entity_id"                            "_pdbx_reference_entity_list.ref_entity_id"                 pdbx_reference_entity_list              
pdbx_reference_entity_poly_seq                             1  "_pdbx_reference_entity_poly_seq.prd_id"                               "_pdbx_reference_entity_poly.prd_id"                        pdbx_reference_entity_poly              
pdbx_reference_entity_poly_seq                             1  "_pdbx_reference_entity_poly_seq.ref_entity_id"                        "_pdbx_reference_entity_poly.ref_entity_id"                 pdbx_reference_entity_poly              
pdbx_reference_entity_src_nat                              1  "_pdbx_reference_entity_src_nat.prd_id"                                "_pdbx_reference_entity_list.prd_id"                        pdbx_reference_entity_list              
pdbx_reference_entity_src_nat                              1  "_pdbx_reference_entity_src_nat.ref_entity_id"                         "_pdbx_reference_entity_list.ref_entity_id"                 pdbx_reference_entity_list              
pdbx_reference_entity_sequence                             1  "_pdbx_reference_entity_sequence.prd_id"                               "_pdbx_reference_entity_list.prd_id"                        pdbx_reference_entity_list              
pdbx_reference_entity_sequence                             1  "_pdbx_reference_entity_sequence.ref_entity_id"                        "_pdbx_reference_entity_list.ref_entity_id"                 pdbx_reference_entity_list              
pdbx_reference_entity_link                                 1  "_pdbx_reference_entity_link.prd_id"                                   "_pdbx_reference_entity_list.prd_id"                        pdbx_reference_entity_list              
pdbx_reference_entity_link                                 2  "_pdbx_reference_entity_link.ref_entity_id_1"                          "_pdbx_reference_entity_list.ref_entity_id"                 pdbx_reference_entity_list              
pdbx_reference_entity_link                                 2  "_pdbx_reference_entity_link.component_1"                              "_pdbx_reference_entity_list.component_id"                  pdbx_reference_entity_list              
pdbx_reference_entity_link                                 3  "_pdbx_reference_entity_link.ref_entity_id_2"                          "_pdbx_reference_entity_list.ref_entity_id"                 pdbx_reference_entity_list              
pdbx_reference_entity_link                                 3  "_pdbx_reference_entity_link.component_2"                              "_pdbx_reference_entity_list.component_id"                  pdbx_reference_entity_list              
pdbx_reference_entity_link                                 4  "_pdbx_reference_entity_link.entity_seq_num_1"                         "_pdbx_reference_entity_poly_seq.num"                       pdbx_reference_entity_poly_seq          
pdbx_reference_entity_link                                 5  "_pdbx_reference_entity_link.entity_seq_num_2"                         "_pdbx_reference_entity_poly_seq.num"                       pdbx_reference_entity_poly_seq          
pdbx_reference_entity_poly_link                            1  "_pdbx_reference_entity_poly_link.prd_id"                              "_pdbx_reference_entity_poly.prd_id"                        pdbx_reference_entity_poly              
pdbx_reference_entity_poly_link                            1  "_pdbx_reference_entity_poly_link.ref_entity_id"                       "_pdbx_reference_entity_poly.ref_entity_id"                 pdbx_reference_entity_poly              
pdbx_reference_entity_poly_link                            2  "_pdbx_reference_entity_poly_link.ref_entity_id"                       "_pdbx_reference_entity_poly_seq.ref_entity_id"             pdbx_reference_entity_poly_seq          
pdbx_reference_entity_poly_link                            2  "_pdbx_reference_entity_poly_link.entity_seq_num_1"                    "_pdbx_reference_entity_poly_seq.num"                       pdbx_reference_entity_poly_seq          
pdbx_reference_entity_poly_link                            2  "_pdbx_reference_entity_poly_link.comp_id_1"                           "_pdbx_reference_entity_poly_seq.mon_id"                    pdbx_reference_entity_poly_seq          
pdbx_reference_entity_poly_link                            3  "_pdbx_reference_entity_poly_link.ref_entity_id"                       "_pdbx_reference_entity_poly_seq.ref_entity_id"             pdbx_reference_entity_poly_seq          
pdbx_reference_entity_poly_link                            3  "_pdbx_reference_entity_poly_link.entity_seq_num_2"                    "_pdbx_reference_entity_poly_seq.num"                       pdbx_reference_entity_poly_seq          
pdbx_reference_entity_poly_link                            3  "_pdbx_reference_entity_poly_link.comp_id_2"                           "_pdbx_reference_entity_poly_seq.mon_id"                    pdbx_reference_entity_poly_seq          
pdbx_reference_entity_poly_link                            4  "_pdbx_reference_entity_poly_link.prd_id"                              "_pdbx_reference_entity_list.prd_id"                        pdbx_reference_entity_list              
pdbx_reference_entity_poly_link                            4  "_pdbx_reference_entity_poly_link.ref_entity_id"                       "_pdbx_reference_entity_list.ref_entity_id"                 pdbx_reference_entity_list              
pdbx_reference_entity_poly_link                            4  "_pdbx_reference_entity_poly_link.component_id"                        "_pdbx_reference_entity_list.component_id"                  pdbx_reference_entity_list              
pdbx_molecule                                              1  "_pdbx_molecule.asym_id"                                               "_struct_asym.id"                                           struct_asym                             
pdbx_distant_solvent_atoms                                 1  "_pdbx_distant_solvent_atoms.PDB_model_num"                            "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_distant_solvent_atoms                                 2  "_pdbx_distant_solvent_atoms.auth_comp_id"                             "_chem_comp.id"                                             chem_comp                               
pdbx_distant_solvent_atoms                                 3  "_pdbx_distant_solvent_atoms.label_comp_id"                            "_chem_comp.id"                                             chem_comp                               
pdbx_distant_solvent_atoms                                 4  "_pdbx_distant_solvent_atoms.label_asym_id"                            "_struct_asym.id"                                           struct_asym                             
pdbx_validate_polymer_linkage                              1  "_pdbx_validate_polymer_linkage.PDB_model_num"                         "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_validate_polymer_linkage                              1  "_pdbx_validate_polymer_linkage.auth_asym_id_1"                        "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_polymer_linkage                              1  "_pdbx_validate_polymer_linkage.auth_atom_id_1"                        "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_polymer_linkage                              1  "_pdbx_validate_polymer_linkage.auth_comp_id_1"                        "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_polymer_linkage                              1  "_pdbx_validate_polymer_linkage.auth_seq_id_1"                         "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_polymer_linkage                              1  "_pdbx_validate_polymer_linkage.PDB_ins_code_1"                        "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_polymer_linkage                              1  "_pdbx_validate_polymer_linkage.label_alt_id_1"                        "_atom_site.label_alt_id"                                   atom_site                               
pdbx_validate_polymer_linkage                              2  "_pdbx_validate_polymer_linkage.auth_atom_id_2"                        "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_validate_polymer_linkage                              2  "_pdbx_validate_polymer_linkage.auth_asym_id_2"                        "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_validate_polymer_linkage                              2  "_pdbx_validate_polymer_linkage.auth_comp_id_2"                        "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_validate_polymer_linkage                              2  "_pdbx_validate_polymer_linkage.auth_seq_id_2"                         "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_validate_polymer_linkage                              2  "_pdbx_validate_polymer_linkage.PDB_ins_code_2"                        "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_validate_polymer_linkage                              2  "_pdbx_validate_polymer_linkage.label_alt_id_2"                        "_atom_site.label_alt_id"                                   atom_site                               
pdbx_chem_comp_subcomponent_struct_conn                    1  "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1"                 "_chem_comp_atom.pdbx_component_entity_id"                  chem_comp_atom                          
pdbx_chem_comp_subcomponent_struct_conn                    1  "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1"                   "_chem_comp_atom.pdbx_component_atom_id"                    chem_comp_atom                          
pdbx_chem_comp_subcomponent_struct_conn                    1  "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1"                   "_chem_comp_atom.pdbx_component_comp_id"                    chem_comp_atom                          
pdbx_chem_comp_subcomponent_struct_conn                    1  "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1"                    "_chem_comp_atom.pdbx_residue_numbering"                    chem_comp_atom                          
pdbx_chem_comp_subcomponent_struct_conn                    2  "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2"                   "_chem_comp_atom.pdbx_component_atom_id"                    chem_comp_atom                          
pdbx_chem_comp_subcomponent_struct_conn                    2  "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2"                 "_chem_comp_atom.pdbx_component_entity_id"                  chem_comp_atom                          
pdbx_chem_comp_subcomponent_struct_conn                    2  "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2"                   "_chem_comp_atom.pdbx_component_comp_id"                    chem_comp_atom                          
pdbx_chem_comp_subcomponent_struct_conn                    2  "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2"                    "_chem_comp_atom.pdbx_residue_numbering"                    chem_comp_atom                          
pdbx_chem_comp_subcomponent_entity_list                    1  "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id"              "_chem_comp.id"                                             chem_comp                               
pdbx_chem_comp_synonyms                                    1  "_pdbx_chem_comp_synonyms.comp_id"                                     "_chem_comp.id"                                             chem_comp                               
pdbx_struct_special_symmetry                               1  "_pdbx_struct_special_symmetry.auth_comp_id"                           "_chem_comp.id"                                             chem_comp                               
pdbx_struct_special_symmetry                               1  "_pdbx_struct_special_symmetry.label_comp_id"                          "_chem_comp.id"                                             chem_comp                               
pdbx_struct_special_symmetry                               2  "_pdbx_struct_special_symmetry.label_asym_id"                          "_struct_asym.id"                                           struct_asym                             
pdbx_struct_special_symmetry                               3  "_pdbx_struct_special_symmetry.PDB_model_num"                          "_atom_site.pdbx_PDB_model_num"                             atom_site                               
pdbx_nmr_chem_shift_experiment                             1  "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id"          "_pdbx_nmr_assigned_chem_shift_list.id"                     pdbx_nmr_assigned_chem_shift_list       
pdbx_nmr_chem_shift_software                               1  "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id"            "_pdbx_nmr_assigned_chem_shift_list.id"                     pdbx_nmr_assigned_chem_shift_list       
pdbx_nmr_chem_shift_software                               2  "_pdbx_nmr_chem_shift_software.software_id"                            "_pdbx_nmr_software.ordinal"                                pdbx_nmr_software                       
pdbx_nmr_spectral_dim                                      1  "_pdbx_nmr_spectral_dim.spectral_peak_list_id"                         "_pdbx_nmr_spectral_peak_list.id"                           pdbx_nmr_spectral_peak_list             
pdbx_nmr_spectral_peak_software                            1  "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id"               "_pdbx_nmr_spectral_peak_list.id"                           pdbx_nmr_spectral_peak_list             
pdbx_nmr_spectral_peak_software                            2  "_pdbx_nmr_spectral_peak_software.software_id"                         "_pdbx_nmr_software.ordinal"                                pdbx_nmr_software                       
pdbx_nmr_systematic_chem_shift_offset                      1  "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id"   "_pdbx_nmr_assigned_chem_shift_list.id"                     pdbx_nmr_assigned_chem_shift_list       
pdbx_entity_poly_comp_link_list                            1  "_pdbx_entity_poly_comp_link_list.atom_id_1"                           "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_entity_poly_comp_link_list                            2  "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1"                   "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_entity_poly_comp_link_list                            3  "_pdbx_entity_poly_comp_link_list.atom_id_2"                           "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_entity_poly_comp_link_list                            4  "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2"                   "_chem_comp_atom.atom_id"                                   chem_comp_atom                          
pdbx_entity_poly_comp_link_list                            5  "_pdbx_entity_poly_comp_link_list.entity_id"                           "_entity_poly_seq.entity_id"                                entity_poly_seq                         
pdbx_entity_poly_comp_link_list                            5  "_pdbx_entity_poly_comp_link_list.entity_comp_num_1"                   "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_entity_poly_comp_link_list                            5  "_pdbx_entity_poly_comp_link_list.comp_id_1"                           "_entity_poly_seq.mon_id"                                   entity_poly_seq                         
pdbx_entity_poly_comp_link_list                            6  "_pdbx_entity_poly_comp_link_list.entity_comp_num_2"                   "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_entity_poly_comp_link_list                            6  "_pdbx_entity_poly_comp_link_list.comp_id_2"                           "_entity_poly_seq.mon_id"                                   entity_poly_seq                         
pdbx_linked_entity_instance_list                           1  "_pdbx_linked_entity_instance_list.linked_entity_id"                   "_pdbx_linked_entity.linked_entity_id"                      pdbx_linked_entity                      
pdbx_linked_entity_instance_list                           2  "_pdbx_linked_entity_instance_list.asym_id"                            "_struct_asym.id"                                           struct_asym                             
pdbx_linked_entity_link_list                               1  "_pdbx_linked_entity_link_list.entity_seq_num_1"                       "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_linked_entity_link_list                               2  "_pdbx_linked_entity_link_list.entity_seq_num_2"                       "_entity_poly_seq.num"                                      entity_poly_seq                         
pdbx_linked_entity_link_list                               3  "_pdbx_linked_entity_link_list.linked_entity_id"                       "_pdbx_linked_entity_list.linked_entity_id"                 pdbx_linked_entity_list                 
pdbx_linked_entity_link_list                               3  "_pdbx_linked_entity_link_list.entity_id_1"                            "_pdbx_linked_entity_list.entity_id"                        pdbx_linked_entity_list                 
pdbx_linked_entity_link_list                               3  "_pdbx_linked_entity_link_list.component_1"                            "_pdbx_linked_entity_list.component_id"                     pdbx_linked_entity_list                 
pdbx_linked_entity_link_list                               4  "_pdbx_linked_entity_link_list.entity_id_2"                            "_pdbx_linked_entity_list.entity_id"                        pdbx_linked_entity_list                 
pdbx_linked_entity_link_list                               4  "_pdbx_linked_entity_link_list.component_2"                            "_pdbx_linked_entity_list.component_id"                     pdbx_linked_entity_list                 
pdbx_linked_entity_list                                    1  "_pdbx_linked_entity_list.entity_id"                                   "_entity.id"                                                entity                                  
pdbx_linked_entity_list                                    2  "_pdbx_linked_entity_list.linked_entity_id"                            "_pdbx_linked_entity.linked_entity_id"                      pdbx_linked_entity                      
pdbx_point_symmetry_depositor_info                         1  "_pdbx_point_symmetry_depositor_info.entry_id"                         "_entry.id"                                                 entry                                   
pdbx_reference_linked_entity_comp_link                     1  "_pdbx_reference_linked_entity_comp_link.linked_entity_id"             "_pdbx_reference_linked_entity_comp_list.linked_entity_id"  pdbx_reference_linked_entity_comp_list  
pdbx_reference_linked_entity_comp_link                     1  "_pdbx_reference_linked_entity_comp_link.list_id_1"                    "_pdbx_reference_linked_entity_comp_list.list_id"           pdbx_reference_linked_entity_comp_list  
pdbx_reference_linked_entity_comp_link                     2  "_pdbx_reference_linked_entity_comp_link.list_id_2"                    "_pdbx_reference_linked_entity_comp_list.list_id"           pdbx_reference_linked_entity_comp_list  
pdbx_reference_linked_entity_comp_list                     1  "_pdbx_reference_linked_entity_comp_list.linked_entity_id"             "_pdbx_reference_linked_entity.id"                          pdbx_reference_linked_entity            
pdbx_reference_linked_entity_link                          1  "_pdbx_reference_linked_entity_link.linked_entity_id"                  "_pdbx_reference_linked_entity_comp_list.linked_entity_id"  pdbx_reference_linked_entity_comp_list  
pdbx_reference_linked_entity_link                          1  "_pdbx_reference_linked_entity_link.from_list_id"                      "_pdbx_reference_linked_entity_comp_list.list_id"           pdbx_reference_linked_entity_comp_list  
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.label_alt_id"                         "_atom_site.label_alt_id"                                   atom_site                               
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.label_asym_id"                        "_atom_site.label_asym_id"                                  atom_site                               
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.label_atom_id"                        "_atom_site.label_atom_id"                                  atom_site                               
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.label_comp_id"                        "_atom_site.label_comp_id"                                  atom_site                               
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.label_seq_id"                         "_atom_site.label_seq_id"                                   atom_site                               
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.PDB_ins_code"                         "_atom_site.pdbx_PDB_ins_code"                              atom_site                               
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.auth_asym_id"                         "_atom_site.auth_asym_id"                                   atom_site                               
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.auth_atom_id"                         "_atom_site.auth_atom_id"                                   atom_site                               
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.auth_comp_id"                         "_atom_site.auth_comp_id"                                   atom_site                               
pdbx_solvent_atom_site_mapping                             1  "_pdbx_solvent_atom_site_mapping.auth_seq_id"                          "_atom_site.auth_seq_id"                                    atom_site                               
pdbx_helical_symmetry_depositor_info                       1  "_pdbx_helical_symmetry_depositor_info.entry_id"                       "_entry.id"                                                 entry                                   
pdbx_entity_branch_descriptor                              1  "_pdbx_entity_branch_descriptor.entity_id"                             "_entity.id"                                                entity                                  
struct_ref_seq                                             3  "_struct_ref_seq.seq_align_beg"                                        "_pdbx_poly_seq_scheme.seq_id"                              pdbx_poly_seq_scheme                    
struct_ref_seq                                             3  "_struct_ref_seq.pdbx_strand_id"                                       "_pdbx_poly_seq_scheme.pdb_strand_id"                       pdbx_poly_seq_scheme                    
struct_ref_seq                                             3  "_struct_ref_seq.pdbx_auth_seq_align_beg"                              "_pdbx_poly_seq_scheme.pdb_seq_num"                         pdbx_poly_seq_scheme                    
struct_ref_seq                                             3  "_struct_ref_seq.pdbx_seq_align_beg_ins_code"                          "_pdbx_poly_seq_scheme.pdb_ins_code"                        pdbx_poly_seq_scheme                    
struct_ref_seq                                             4  "_struct_ref_seq.pdbx_strand_id"                                       "_pdbx_poly_seq_scheme.pdb_strand_id"                       pdbx_poly_seq_scheme                    
struct_ref_seq                                             4  "_struct_ref_seq.seq_align_end"                                        "_pdbx_poly_seq_scheme.seq_id"                              pdbx_poly_seq_scheme                    
struct_ref_seq                                             4  "_struct_ref_seq.pdbx_auth_seq_align_end"                              "_pdbx_poly_seq_scheme.pdb_seq_num"                         pdbx_poly_seq_scheme                    
struct_ref_seq                                             4  "_struct_ref_seq.pdbx_seq_align_end_ins_code"                          "_pdbx_poly_seq_scheme.pdb_ins_code"                        pdbx_poly_seq_scheme                    
struct_ref_seq                                             5  "_struct_ref_seq.ref_id"                                               "_struct_ref.id"                                            struct_ref                              
##
save_atom_site
   _category.description     
;              Data items in the ATOM_SITE category record details about
               the atom sites in a macromolecular crystal structure, such as
               the positional coordinates, atomic displacement parameters,
               magnetic moments and directions.

               The data items for describing anisotropic atomic
               displacement factors are only used if the corresponding items
               are not given in the ATOM_SITE_ANISOTROP category.

               wwPDB recommends wwPDB-assigned residue number, residue ID,
               and chain ID, _atom_site.auth_seq_id _atom_site.auth_comp_id, and
               _atom_site.auth_asym_id, respectively, to be used for publication
	       materials.
;

   _category.id              atom_site
   _category.mandatory_code  no
   #
   _category_key.name  "_atom_site.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _atom_site.group_PDB
    _atom_site.type_symbol
    _atom_site.label_atom_id
    _atom_site.label_comp_id
    _atom_site.label_asym_id
    _atom_site.label_seq_id
    _atom_site.label_alt_id
    _atom_site.Cartn_x
    _atom_site.Cartn_y
    _atom_site.Cartn_z
    _atom_site.occupancy
    _atom_site.B_iso_or_equiv
    _atom_site.footnote_id
    _atom_site.auth_seq_id
    _atom_site.id
    ATOM N  N   VAL  A  11  .  25.369  30.691  11.795  1.00  17.93  .  11   1
    ATOM C  CA  VAL  A  11  .  25.970  31.965  12.332  1.00  17.75  .  11   2
    ATOM C  C   VAL  A  11  .  25.569  32.010  13.808  1.00  17.83  .  11   3
    ATOM O  O   VAL  A  11  .  24.735  31.190  14.167  1.00  17.53  .  11   4
    ATOM C  CB  VAL  A  11  .  25.379  33.146  11.540  1.00  17.66  .  11   5
    ATOM C  CG1 VAL  A  11  .  25.584  33.034  10.030  1.00  18.86  .  11   6
    ATOM C  CG2 VAL  A  11  .  23.933  33.309  11.872  1.00  17.12  .  11   7
    ATOM N  N   THR  A  12  .  26.095  32.930  14.590  1.00  18.97  4  12   8
    ATOM C  CA  THR  A  12  .  25.734  32.995  16.032  1.00  19.80  4  12   9
    ATOM C  C   THR  A  12  .  24.695  34.106  16.113  1.00  20.92  4  12  10
    ATOM O  O   THR  A  12  .  24.869  35.118  15.421  1.00  21.84  4  12  11
    ATOM C  CB  THR  A  12  .  26.911  33.346  17.018  1.00  20.51  4  12  12
    ATOM O  OG1 THR  A  12  3  27.946  33.921  16.183  0.50  20.29  4  12  13
    ATOM O  OG1 THR  A  12  4  27.769  32.142  17.103  0.50  20.59  4  12  14
    ATOM C  CG2 THR  A  12  3  27.418  32.181  17.878  0.50  20.47  4  12  15
    ATOM C  CG2 THR  A  12  4  26.489  33.778  18.426  0.50  20.00  4  12  16
    ATOM N  N   ILE  A  13  .  23.664  33.855  16.884  1.00  22.08  .  13  17
    ATOM C  CA  ILE  A  13  .  22.623  34.850  17.093  1.00  23.44  .  13  18
    ATOM C  C   ILE  A  13  .  22.657  35.113  18.610  1.00  25.77  .  13  19
    ATOM O  O   ILE  A  13  .  23.123  34.250  19.406  1.00  26.28  .  13  20
    ATOM C  CB  ILE  A  13  .  21.236  34.463  16.492  1.00  22.67  .  13  21
    ATOM C  CG1 ILE  A  13  .  20.478  33.469  17.371  1.00  22.14  .  13  22
    ATOM C  CG2 ILE  A  13  .  21.357  33.986  15.016  1.00  21.75  .  13  23
    # - - - - data truncated for brevity - - - -
    HETATM C C1 APS  C   .  1   4.171  29.012   7.116  0.58  17.27  1 300  101
    HETATM C C2 APS  C   .  1   4.949  27.758   6.793  0.58  16.95  1 300  102
    HETATM O O3 APS  C   .  1   4.800  26.678   7.393  0.58  16.85  1 300  103
    HETATM N N4 APS  C   .  1   5.930  27.841   5.869  0.58  16.43  1 300  104
    # - - - - data truncated for brevity - - - -
;

   #
save_
#
save__atom_site.aniso_B[1][1]
   _item_description.description  
;              The [1][1] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site.aniso_B[1][1]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[1][1]_esd"  associated_esd       
     "_atom_site.aniso_U[1][1]"      conversion_constant  
     "_atom_site_anisotrop.U[1][1]"  conversion_constant  
     "_atom_site.aniso_U[1][1]"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][1]"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][1]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[1][1]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_B[1][1].
;

   #
   _item.name            "_atom_site.aniso_B[1][1]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[1][1]"          associated_value     
     "_atom_site.aniso_U[1][1]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[1][1]_esd"  conversion_constant  
     "_atom_site.aniso_U[1][1]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][1]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][1]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[1][2]
   _item_description.description  
;              The [1][2] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site.aniso_B[1][2]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.aniso_B[1][2]"
   _pdbx_item_description.description  "The [1][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[1][2]_esd"  associated_esd       
     "_atom_site.aniso_U[1][2]"      conversion_constant  
     "_atom_site_anisotrop.U[1][2]"  conversion_constant  
     "_atom_site.aniso_U[1][2]"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][2]"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][2]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[1][2]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_B[1][2].
;

   #
   _item.name            "_atom_site.aniso_B[1][2]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[1][2]"          associated_value     
     "_atom_site.aniso_U[1][2]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[1][2]_esd"  conversion_constant  
     "_atom_site.aniso_U[1][2]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][2]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][2]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[1][3]
   _item_description.description  
;              The [1][3] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site.aniso_B[1][3]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[1][3]_esd"  associated_esd       
     "_atom_site.aniso_U[1][3]"      conversion_constant  
     "_atom_site_anisotrop.U[1][3]"  conversion_constant  
     "_atom_site.aniso_U[1][3]"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][3]"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][3]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[1][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_B[1][3].
;

   #
   _item.name            "_atom_site.aniso_B[1][3]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[1][3]"          associated_value     
     "_atom_site.aniso_U[1][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[1][3]_esd"  conversion_constant  
     "_atom_site.aniso_U[1][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][3]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[2][2]
   _item_description.description  
;              The [2][2] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site.aniso_B[2][2]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[2][2]_esd"  associated_esd       
     "_atom_site.aniso_U[2][2]"      conversion_constant  
     "_atom_site_anisotrop.U[2][2]"  conversion_constant  
     "_atom_site.aniso_U[2][2]"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][2]"  alternate_exclusive  
     "_atom_site_anisotrop.U[2][2]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[2][2]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_B[2][2].
;

   #
   _item.name            "_atom_site.aniso_B[2][2]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[2][2]"          associated_value     
     "_atom_site.aniso_U[2][2]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[2][2]_esd"  conversion_constant  
     "_atom_site.aniso_U[2][2]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][2]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[2][2]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[2][3]
   _item_description.description  
;              The [2][3] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site.aniso_B[2][3]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[2][3]_esd"  associated_esd       
     "_atom_site.aniso_U[2][3]"      conversion_constant  
     "_atom_site_anisotrop.U[2][3]"  conversion_constant  
     "_atom_site.aniso_U[2][3]"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][3]"  alternate_exclusive  
     "_atom_site_anisotrop.U[2][3]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[2][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_B[2][3].
;

   #
   _item.name            "_atom_site.aniso_B[2][3]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[2][3]"          associated_value     
     "_atom_site.aniso_U[2][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[2][3]_esd"  conversion_constant  
     "_atom_site.aniso_U[2][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][3]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[2][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[3][3]
   _item_description.description  
;              The [3][3] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site.aniso_B[3][3]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[3][3]_esd"  associated_esd       
     "_atom_site.aniso_U[3][3]"      conversion_constant  
     "_atom_site_anisotrop.U[3][3]"  conversion_constant  
     "_atom_site.aniso_U[3][3]"      alternate_exclusive  
     "_atom_site_anisotrop.B[3][3]"  alternate_exclusive  
     "_atom_site_anisotrop.U[3][3]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_B[3][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_B[3][3].
;

   #
   _item.name            "_atom_site.aniso_B[3][3]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_B[3][3]"          associated_value     
     "_atom_site.aniso_U[3][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[3][3]_esd"  conversion_constant  
     "_atom_site.aniso_U[3][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[3][3]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[3][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.aniso_ratio
   _item_description.description  
;              Ratio of the maximum to minimum principal axes of
               displacement (thermal) ellipsoids.
;

   #
   _item.name            "_atom_site.aniso_ratio"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_related.related_name   "_atom_site_anisotrop.ratio"
   _item_related.function_code  alternate_exclusive
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save__atom_site.aniso_U[1][1]
   _item_description.description  
;              The [1][1] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site.aniso_U[1][1]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[1][1]_esd"  associated_esd       
     "_atom_site.aniso_B[1][1]"      conversion_constant  
     "_atom_site_anisotrop.B[1][1]"  conversion_constant  
     "_atom_site.aniso_B[1][1]"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][1]"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][1]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[1][1]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_U[1][1].
;

   #
   _item.name            "_atom_site.aniso_U[1][1]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[1][1]"          associated_value     
     "_atom_site.aniso_B[1][1]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[1][1]_esd"  conversion_constant  
     "_atom_site.aniso_B[1][1]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][1]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][1]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[1][2]
   _item_description.description  
;              The [1][2] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site.aniso_U[1][2]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[1][2]_esd"  associated_esd       
     "_atom_site.aniso_B[1][2]"      conversion_constant  
     "_atom_site_anisotrop.B[1][2]"  conversion_constant  
     "_atom_site.aniso_B[1][2]"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][2]"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][2]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[1][2]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_U[1][2].
;

   #
   _item.name            "_atom_site.aniso_U[1][2]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[1][2]"          associated_value     
     "_atom_site.aniso_B[1][2]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[1][2]_esd"  conversion_constant  
     "_atom_site.aniso_B[1][2]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][2]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][2]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[1][3]
   _item_description.description  
;              The [1][3] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site.aniso_U[1][3]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[1][3]_esd"  associated_esd       
     "_atom_site.aniso_B[1][3]"      conversion_constant  
     "_atom_site_anisotrop.B[1][3]"  conversion_constant  
     "_atom_site.aniso_B[1][3]"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][3]"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][3]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[1][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_U[1][3].
;

   #
   _item.name            "_atom_site.aniso_U[1][3]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[1][3]"          associated_value     
     "_atom_site.aniso_B[1][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[1][3]_esd"  conversion_constant  
     "_atom_site.aniso_B[1][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][3]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[1][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[2][2]
   _item_description.description  
;              The [2][2] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site.aniso_U[2][2]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[2][2]_esd"  associated_esd       
     "_atom_site.aniso_B[2][2]"      conversion_constant  
     "_atom_site_anisotrop.B[2][2]"  conversion_constant  
     "_atom_site.aniso_B[2][2]"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][2]"  alternate_exclusive  
     "_atom_site_anisotrop.U[2][2]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[2][2]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_U[2][2].
;

   #
   _item.name            "_atom_site.aniso_U[2][2]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[2][2]"          associated_value     
     "_atom_site.aniso_B[2][2]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[2][2]_esd"  conversion_constant  
     "_atom_site.aniso_B[2][2]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][2]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[2][2]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[2][3]
   _item_description.description  
;              The [2][3] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site.aniso_U[2][3]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[2][3]_esd"  associated_esd       
     "_atom_site.aniso_B[2][3]"      conversion_constant  
     "_atom_site_anisotrop.B[2][3]"  conversion_constant  
     "_atom_site.aniso_B[2][3]"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][3]"  alternate_exclusive  
     "_atom_site_anisotrop.U[2][3]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[2][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_U[2][3].
;

   #
   _item.name            "_atom_site.aniso_U[2][3]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[2][3]"          associated_value     
     "_atom_site.aniso_B[2][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[2][3]_esd"  conversion_constant  
     "_atom_site.aniso_B[2][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][3]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[2][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[3][3]
   _item_description.description  
;              The [3][3] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site.aniso_U[3][3]"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[3][3]_esd"  associated_esd       
     "_atom_site.aniso_B[3][3]"      conversion_constant  
     "_atom_site_anisotrop.B[3][3]"  conversion_constant  
     "_atom_site.aniso_B[3][3]"      alternate_exclusive  
     "_atom_site_anisotrop.B[3][3]"  alternate_exclusive  
     "_atom_site_anisotrop.U[3][3]"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.aniso_U[3][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.aniso_U[3][3].
;

   #
   _item.name            "_atom_site.aniso_U[3][3]_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.aniso_U[3][3]"          associated_value     
     "_atom_site.aniso_B[3][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[3][3]_esd"  conversion_constant  
     "_atom_site.aniso_B[3][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[3][3]_esd"  alternate_exclusive  
     "_atom_site_anisotrop.U[3][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.attached_hydrogens
   _item_description.description  
;              The number of hydrogen atoms attached to the atom at this site
               excluding any hydrogen atoms for which coordinates (measured or
               calculated) are given.
;

   #
   _item.name            "_atom_site.attached_hydrogens"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_attached_hydrogens"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     8  8  
     8  0  
     0  0  
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
   _item_examples.detail
     2  "water oxygen"  
     1  "hydroxyl oxygen"  
     4  "ammonium nitrogen"  
   #
save_
#
save__atom_site.auth_asym_id
   _item_description.description  
;              An alternative identifier for _atom_site.label_asym_id that
               may be provided by an author in order to match the identification
               used in the publication that describes the structure.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_atom_site.auth_asym_id"                 atom_site            yes  
     "_geom_angle.atom_site_auth_asym_id_1"    geom_angle           no   
     "_geom_angle.atom_site_auth_asym_id_2"    geom_angle           no   
     "_geom_angle.atom_site_auth_asym_id_3"    geom_angle           no   
     "_geom_bond.atom_site_auth_asym_id_1"     geom_bond            no   
     "_geom_bond.atom_site_auth_asym_id_2"     geom_bond            no   
     "_geom_contact.atom_site_auth_asym_id_1"  geom_contact         no   
     "_geom_contact.atom_site_auth_asym_id_2"  geom_contact         no   
     "_geom_hbond.atom_site_auth_asym_id_A"    geom_hbond           no   
     "_geom_hbond.atom_site_auth_asym_id_D"    geom_hbond           no   
     "_geom_hbond.atom_site_auth_asym_id_H"    geom_hbond           no   
     "_geom_torsion.atom_site_auth_asym_id_1"  geom_torsion         no   
     "_geom_torsion.atom_site_auth_asym_id_2"  geom_torsion         no   
     "_geom_torsion.atom_site_auth_asym_id_3"  geom_torsion         no   
     "_geom_torsion.atom_site_auth_asym_id_4"  geom_torsion         no   
     "_struct_conf.beg_auth_asym_id"           struct_conf          no   
     "_struct_conf.end_auth_asym_id"           struct_conf          no   
     "_struct_conn.ptnr1_auth_asym_id"         struct_conn          no   
     "_struct_conn.ptnr2_auth_asym_id"         struct_conn          no   
     "_struct_mon_nucl.auth_asym_id"           struct_mon_nucl      no   
     "_struct_mon_prot.auth_asym_id"           struct_mon_prot      no   
     "_struct_mon_prot_cis.auth_asym_id"       struct_mon_prot_cis  no   
     "_struct_sheet_range.beg_auth_asym_id"    struct_sheet_range   no   
     "_struct_sheet_range.end_auth_asym_id"    struct_sheet_range   no   
     "_struct_site_gen.auth_asym_id"           struct_site_gen      no   
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_geom_angle.atom_site_auth_asym_id_1"    "_atom_site.auth_asym_id"  
     "_geom_angle.atom_site_auth_asym_id_2"    "_atom_site.auth_asym_id"  
     "_geom_angle.atom_site_auth_asym_id_3"    "_atom_site.auth_asym_id"  
     "_geom_bond.atom_site_auth_asym_id_1"     "_atom_site.auth_asym_id"  
     "_geom_bond.atom_site_auth_asym_id_2"     "_atom_site.auth_asym_id"  
     "_geom_contact.atom_site_auth_asym_id_1"  "_atom_site.auth_asym_id"  
     "_geom_contact.atom_site_auth_asym_id_2"  "_atom_site.auth_asym_id"  
     "_geom_hbond.atom_site_auth_asym_id_A"    "_atom_site.auth_asym_id"  
     "_geom_hbond.atom_site_auth_asym_id_D"    "_atom_site.auth_asym_id"  
     "_geom_hbond.atom_site_auth_asym_id_H"    "_atom_site.auth_asym_id"  
     "_geom_torsion.atom_site_auth_asym_id_1"  "_atom_site.auth_asym_id"  
     "_geom_torsion.atom_site_auth_asym_id_2"  "_atom_site.auth_asym_id"  
     "_geom_torsion.atom_site_auth_asym_id_3"  "_atom_site.auth_asym_id"  
     "_geom_torsion.atom_site_auth_asym_id_4"  "_atom_site.auth_asym_id"  
     "_struct_conf.beg_auth_asym_id"           "_atom_site.auth_asym_id"  
     "_struct_conf.end_auth_asym_id"           "_atom_site.auth_asym_id"  
     "_struct_conn.ptnr1_auth_asym_id"         "_atom_site.auth_asym_id"  
     "_struct_conn.ptnr2_auth_asym_id"         "_atom_site.auth_asym_id"  
     "_struct_mon_nucl.auth_asym_id"           "_atom_site.auth_asym_id"  
     "_struct_mon_prot.auth_asym_id"           "_atom_site.auth_asym_id"  
     "_struct_mon_prot_cis.auth_asym_id"       "_atom_site.auth_asym_id"  
     "_struct_sheet_range.beg_auth_asym_id"    "_atom_site.auth_asym_id"  
     "_struct_sheet_range.end_auth_asym_id"    "_atom_site.auth_asym_id"  
     "_struct_site_gen.auth_asym_id"           "_atom_site.auth_asym_id"  
   #
   _item_sub_category.id  mm_atom_site_auth_label
   #
   _item_type.code  code
   #
save_
#
save__atom_site.auth_atom_id
   _item_description.description  
;              An alternative identifier for _atom_site.label_atom_id that
               may be provided by an author in order to match the identification
               used in the publication that describes the structure.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_atom_site.auth_atom_id"                       atom_site           no  
     "_geom_angle.atom_site_auth_atom_id_1"          geom_angle          no  
     "_geom_angle.atom_site_auth_atom_id_2"          geom_angle          no  
     "_geom_angle.atom_site_auth_atom_id_3"          geom_angle          no  
     "_geom_bond.atom_site_auth_atom_id_1"           geom_bond           no  
     "_geom_bond.atom_site_auth_atom_id_2"           geom_bond           no  
     "_geom_contact.atom_site_auth_atom_id_1"        geom_contact        no  
     "_geom_contact.atom_site_auth_atom_id_2"        geom_contact        no  
     "_geom_hbond.atom_site_auth_atom_id_A"          geom_hbond          no  
     "_geom_hbond.atom_site_auth_atom_id_D"          geom_hbond          no  
     "_geom_hbond.atom_site_auth_atom_id_H"          geom_hbond          no  
     "_geom_torsion.atom_site_auth_atom_id_1"        geom_torsion        no  
     "_geom_torsion.atom_site_auth_atom_id_2"        geom_torsion        no  
     "_geom_torsion.atom_site_auth_atom_id_3"        geom_torsion        no  
     "_geom_torsion.atom_site_auth_atom_id_4"        geom_torsion        no  
     "_struct_conn.ptnr1_auth_atom_id"               struct_conn         no  
     "_struct_conn.ptnr2_auth_atom_id"               struct_conn         no  
     "_struct_sheet_hbond.range_1_beg_auth_atom_id"  struct_sheet_hbond  no  
     "_struct_sheet_hbond.range_1_end_auth_atom_id"  struct_sheet_hbond  no  
     "_struct_sheet_hbond.range_2_beg_auth_atom_id"  struct_sheet_hbond  no  
     "_struct_sheet_hbond.range_2_end_auth_atom_id"  struct_sheet_hbond  no  
     "_struct_site_gen.auth_atom_id"                 struct_site_gen     no  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_geom_angle.atom_site_auth_atom_id_1"          "_atom_site.auth_atom_id"  
     "_geom_angle.atom_site_auth_atom_id_2"          "_atom_site.auth_atom_id"  
     "_geom_angle.atom_site_auth_atom_id_3"          "_atom_site.auth_atom_id"  
     "_geom_bond.atom_site_auth_atom_id_1"           "_atom_site.auth_atom_id"  
     "_geom_bond.atom_site_auth_atom_id_2"           "_atom_site.auth_atom_id"  
     "_geom_contact.atom_site_auth_atom_id_1"        "_atom_site.auth_atom_id"  
     "_geom_contact.atom_site_auth_atom_id_2"        "_atom_site.auth_atom_id"  
     "_geom_hbond.atom_site_auth_atom_id_A"          "_atom_site.auth_atom_id"  
     "_geom_hbond.atom_site_auth_atom_id_D"          "_atom_site.auth_atom_id"  
     "_geom_hbond.atom_site_auth_atom_id_H"          "_atom_site.auth_atom_id"  
     "_geom_torsion.atom_site_auth_atom_id_1"        "_atom_site.auth_atom_id"  
     "_geom_torsion.atom_site_auth_atom_id_2"        "_atom_site.auth_atom_id"  
     "_geom_torsion.atom_site_auth_atom_id_3"        "_atom_site.auth_atom_id"  
     "_geom_torsion.atom_site_auth_atom_id_4"        "_atom_site.auth_atom_id"  
     "_struct_conn.ptnr1_auth_atom_id"               "_atom_site.auth_atom_id"  
     "_struct_conn.ptnr2_auth_atom_id"               "_atom_site.auth_atom_id"  
     "_struct_sheet_hbond.range_1_beg_auth_atom_id"  "_atom_site.auth_atom_id"  
     "_struct_sheet_hbond.range_1_end_auth_atom_id"  "_atom_site.auth_atom_id"  
     "_struct_sheet_hbond.range_2_beg_auth_atom_id"  "_atom_site.auth_atom_id"  
     "_struct_sheet_hbond.range_2_end_auth_atom_id"  "_atom_site.auth_atom_id"  
     "_struct_site_gen.auth_atom_id"                 "_atom_site.auth_atom_id"  
   #
   _item_sub_category.id  mm_atom_site_auth_label
   #
   _item_type.code  atcode
   #
save_
#
save__atom_site.auth_comp_id
   _item_description.description  
;              An alternative identifier for _atom_site.label_comp_id that
               may be provided by an author in order to match the identification
               used in the publication that describes the structure.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_atom_site.auth_comp_id"                 atom_site            no  
     "_geom_angle.atom_site_auth_comp_id_1"    geom_angle           no  
     "_geom_angle.atom_site_auth_comp_id_2"    geom_angle           no  
     "_geom_angle.atom_site_auth_comp_id_3"    geom_angle           no  
     "_geom_bond.atom_site_auth_comp_id_1"     geom_bond            no  
     "_geom_bond.atom_site_auth_comp_id_2"     geom_bond            no  
     "_geom_contact.atom_site_auth_comp_id_1"  geom_contact         no  
     "_geom_contact.atom_site_auth_comp_id_2"  geom_contact         no  
     "_geom_hbond.atom_site_auth_comp_id_A"    geom_hbond           no  
     "_geom_hbond.atom_site_auth_comp_id_D"    geom_hbond           no  
     "_geom_hbond.atom_site_auth_comp_id_H"    geom_hbond           no  
     "_geom_torsion.atom_site_auth_comp_id_1"  geom_torsion         no  
     "_geom_torsion.atom_site_auth_comp_id_2"  geom_torsion         no  
     "_geom_torsion.atom_site_auth_comp_id_3"  geom_torsion         no  
     "_geom_torsion.atom_site_auth_comp_id_4"  geom_torsion         no  
     "_struct_conf.beg_auth_comp_id"           struct_conf          no  
     "_struct_conf.end_auth_comp_id"           struct_conf          no  
     "_struct_conn.ptnr1_auth_comp_id"         struct_conn          no  
     "_struct_conn.ptnr2_auth_comp_id"         struct_conn          no  
     "_struct_mon_nucl.auth_comp_id"           struct_mon_nucl      no  
     "_struct_mon_prot.auth_comp_id"           struct_mon_prot      no  
     "_struct_mon_prot_cis.auth_comp_id"       struct_mon_prot_cis  no  
     "_struct_sheet_range.beg_auth_comp_id"    struct_sheet_range   no  
     "_struct_sheet_range.end_auth_comp_id"    struct_sheet_range   no  
     "_struct_site_gen.auth_comp_id"           struct_site_gen      no  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_geom_angle.atom_site_auth_comp_id_1"    "_atom_site.auth_comp_id"  
     "_geom_angle.atom_site_auth_comp_id_2"    "_atom_site.auth_comp_id"  
     "_geom_angle.atom_site_auth_comp_id_3"    "_atom_site.auth_comp_id"  
     "_geom_bond.atom_site_auth_comp_id_1"     "_atom_site.auth_comp_id"  
     "_geom_bond.atom_site_auth_comp_id_2"     "_atom_site.auth_comp_id"  
     "_geom_contact.atom_site_auth_comp_id_1"  "_atom_site.auth_comp_id"  
     "_geom_contact.atom_site_auth_comp_id_2"  "_atom_site.auth_comp_id"  
     "_geom_hbond.atom_site_auth_comp_id_A"    "_atom_site.auth_comp_id"  
     "_geom_hbond.atom_site_auth_comp_id_D"    "_atom_site.auth_comp_id"  
     "_geom_hbond.atom_site_auth_comp_id_H"    "_atom_site.auth_comp_id"  
     "_geom_torsion.atom_site_auth_comp_id_1"  "_atom_site.auth_comp_id"  
     "_geom_torsion.atom_site_auth_comp_id_2"  "_atom_site.auth_comp_id"  
     "_geom_torsion.atom_site_auth_comp_id_3"  "_atom_site.auth_comp_id"  
     "_geom_torsion.atom_site_auth_comp_id_4"  "_atom_site.auth_comp_id"  
     "_struct_conf.beg_auth_comp_id"           "_atom_site.auth_comp_id"  
     "_struct_conf.end_auth_comp_id"           "_atom_site.auth_comp_id"  
     "_struct_conn.ptnr1_auth_comp_id"         "_atom_site.auth_comp_id"  
     "_struct_conn.ptnr2_auth_comp_id"         "_atom_site.auth_comp_id"  
     "_struct_mon_nucl.auth_comp_id"           "_atom_site.auth_comp_id"  
     "_struct_mon_prot.auth_comp_id"           "_atom_site.auth_comp_id"  
     "_struct_mon_prot_cis.auth_comp_id"       "_atom_site.auth_comp_id"  
     "_struct_sheet_range.beg_auth_comp_id"    "_atom_site.auth_comp_id"  
     "_struct_sheet_range.end_auth_comp_id"    "_atom_site.auth_comp_id"  
     "_struct_site_gen.auth_comp_id"           "_atom_site.auth_comp_id"  
   #
   _item_sub_category.id  mm_atom_site_auth_label
   #
   _item_type.code  code
   #
save_
#
save__atom_site.auth_seq_id
   _item_description.description  
;              An alternative identifier for _atom_site.label_seq_id that
               may be provided by an author in order to match the identification
               used in the publication that describes the structure.

               Note that this is not necessarily a number, that the values do
               not have to be positive, and that the value does not have to
               correspond to the value of _atom_site.label_seq_id. The value
               of _atom_site.label_seq_id is required to be a sequential list
               of positive integers.

               The author may assign values to _atom_site.auth_seq_id in any
               desired way. For instance, the values may be used to relate
               this structure to a numbering scheme in a homologous structure,
               including sequence gaps or insertion codes. Alternatively, a
               scheme may be used for a truncated polymer that maintains the
               numbering scheme of the full length polymer. In all cases, the
               scheme used here must match the scheme used in the publication
               that describes the structure.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_atom_site.auth_seq_id"                       atom_site            no  
     "_geom_angle.atom_site_auth_seq_id_1"          geom_angle           no  
     "_geom_angle.atom_site_auth_seq_id_2"          geom_angle           no  
     "_geom_angle.atom_site_auth_seq_id_3"          geom_angle           no  
     "_geom_bond.atom_site_auth_seq_id_1"           geom_bond            no  
     "_geom_bond.atom_site_auth_seq_id_2"           geom_bond            no  
     "_geom_contact.atom_site_auth_seq_id_1"        geom_contact         no  
     "_geom_contact.atom_site_auth_seq_id_2"        geom_contact         no  
     "_geom_hbond.atom_site_auth_seq_id_A"          geom_hbond           no  
     "_geom_hbond.atom_site_auth_seq_id_D"          geom_hbond           no  
     "_geom_hbond.atom_site_auth_seq_id_H"          geom_hbond           no  
     "_geom_torsion.atom_site_auth_seq_id_1"        geom_torsion         no  
     "_geom_torsion.atom_site_auth_seq_id_2"        geom_torsion         no  
     "_geom_torsion.atom_site_auth_seq_id_3"        geom_torsion         no  
     "_geom_torsion.atom_site_auth_seq_id_4"        geom_torsion         no  
     "_struct_conf.beg_auth_seq_id"                 struct_conf          no  
     "_struct_conf.end_auth_seq_id"                 struct_conf          no  
     "_struct_conn.ptnr1_auth_seq_id"               struct_conn          no  
     "_struct_conn.ptnr2_auth_seq_id"               struct_conn          no  
     "_struct_mon_nucl.auth_seq_id"                 struct_mon_nucl      no  
     "_struct_mon_prot.auth_seq_id"                 struct_mon_prot      no  
     "_struct_mon_prot_cis.auth_seq_id"             struct_mon_prot_cis  no  
     "_struct_sheet_hbond.range_1_beg_auth_seq_id"  struct_sheet_hbond   no  
     "_struct_sheet_hbond.range_1_end_auth_seq_id"  struct_sheet_hbond   no  
     "_struct_sheet_hbond.range_2_beg_auth_seq_id"  struct_sheet_hbond   no  
     "_struct_sheet_hbond.range_2_end_auth_seq_id"  struct_sheet_hbond   no  
     "_struct_sheet_range.beg_auth_seq_id"          struct_sheet_range   no  
     "_struct_sheet_range.end_auth_seq_id"          struct_sheet_range   no  
     "_struct_site_gen.auth_seq_id"                 struct_site_gen      no  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_geom_angle.atom_site_auth_seq_id_1"          "_atom_site.auth_seq_id"  
     "_geom_angle.atom_site_auth_seq_id_2"          "_atom_site.auth_seq_id"  
     "_geom_angle.atom_site_auth_seq_id_3"          "_atom_site.auth_seq_id"  
     "_geom_bond.atom_site_auth_seq_id_1"           "_atom_site.auth_seq_id"  
     "_geom_bond.atom_site_auth_seq_id_2"           "_atom_site.auth_seq_id"  
     "_geom_contact.atom_site_auth_seq_id_1"        "_atom_site.auth_seq_id"  
     "_geom_contact.atom_site_auth_seq_id_2"        "_atom_site.auth_seq_id"  
     "_geom_hbond.atom_site_auth_seq_id_A"          "_atom_site.auth_seq_id"  
     "_geom_hbond.atom_site_auth_seq_id_D"          "_atom_site.auth_seq_id"  
     "_geom_hbond.atom_site_auth_seq_id_H"          "_atom_site.auth_seq_id"  
     "_geom_torsion.atom_site_auth_seq_id_1"        "_atom_site.auth_seq_id"  
     "_geom_torsion.atom_site_auth_seq_id_2"        "_atom_site.auth_seq_id"  
     "_geom_torsion.atom_site_auth_seq_id_3"        "_atom_site.auth_seq_id"  
     "_geom_torsion.atom_site_auth_seq_id_4"        "_atom_site.auth_seq_id"  
     "_struct_conf.beg_auth_seq_id"                 "_atom_site.auth_seq_id"  
     "_struct_conf.end_auth_seq_id"                 "_atom_site.auth_seq_id"  
     "_struct_conn.ptnr1_auth_seq_id"               "_atom_site.auth_seq_id"  
     "_struct_conn.ptnr2_auth_seq_id"               "_atom_site.auth_seq_id"  
     "_struct_mon_nucl.auth_seq_id"                 "_atom_site.auth_seq_id"  
     "_struct_mon_prot.auth_seq_id"                 "_atom_site.auth_seq_id"  
     "_struct_mon_prot_cis.auth_seq_id"             "_atom_site.auth_seq_id"  
     "_struct_sheet_hbond.range_1_beg_auth_seq_id"  "_atom_site.auth_seq_id"  
     "_struct_sheet_hbond.range_1_end_auth_seq_id"  "_atom_site.auth_seq_id"  
     "_struct_sheet_hbond.range_2_beg_auth_seq_id"  "_atom_site.auth_seq_id"  
     "_struct_sheet_hbond.range_2_end_auth_seq_id"  "_atom_site.auth_seq_id"  
     "_struct_sheet_range.beg_auth_seq_id"          "_atom_site.auth_seq_id"  
     "_struct_sheet_range.end_auth_seq_id"          "_atom_site.auth_seq_id"  
     "_struct_site_gen.auth_seq_id"                 "_atom_site.auth_seq_id"  
   #
   _item_sub_category.id  mm_atom_site_auth_label
   #
   _item_type.code  code
   #
save_
#
save__atom_site.B_equiv_geom_mean
   _item_description.description  
;              Equivalent isotropic atomic displacement parameter, B~eq~,
               in angstroms squared, calculated as the geometric mean of
               the anisotropic atomic displacement parameters.

               B~eq~ = (B~i~ B~j~ B~k~)^1/3^

               B~n~ = the principal components of the orthogonalized B^ij^

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site.B_equiv_geom_mean"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_B_equiv_geom_mean"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.B_equiv_geom_mean_esd"  associated_esd       
     "_atom_site.U_equiv_geom_mean"      conversion_constant  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.B_equiv_geom_mean_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.B_equiv_geom_mean.
;

   #
   _item.name            "_atom_site.B_equiv_geom_mean_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.B_equiv_geom_mean"  associated_value     
     "_atom_site.U_equiv_geom_mean"  conversion_constant  
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.B_iso_or_equiv
   _item_description.description  
;              Isotropic atomic displacement parameter, or equivalent isotropic
               atomic displacement parameter, B~eq~, calculated from the
               anisotropic displacement parameters.

               B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)]

               A     = the real space cell lengths
               a*    = the reciprocal space cell lengths
               B^ij^ = 8 pi^2^ U^ij^

               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
                    775-776.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.

               Note -

               The particular type of ADP stored in this item is qualified
               by item _refine.pdbx_adp_type.
;

   #
   _item.name            "_atom_site.B_iso_or_equiv"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_B_iso_or_equiv"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.B_iso_or_equiv_esd"  associated_esd       
     "_atom_site.U_iso_or_equiv"      conversion_constant  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.B_iso_or_equiv_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.B_iso_or_equiv.
;

   #
   _item.name            "_atom_site.B_iso_or_equiv_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.B_iso_or_equiv"      associated_value     
     "_atom_site.U_iso_or_equiv_esd"  conversion_constant  
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site.calc_attached_atom
   _item_description.description  
;              The _atom_site.id of the atom site to which the
               'geometry-calculated' atom site is attached.
;

   #
   _item.name            "_atom_site.calc_attached_atom"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_calc_attached_atom"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  code
   #
save_
#
save__atom_site.calc_flag
   _item_description.description  
;              A standard code to signal whether the site coordinates have been
               determined from the intensities or calculated from the geometry
               of surrounding sites, or have been assigned dummy values. The
               abbreviation 'c' may be used in place of 'calc'.
;

   #
   _item.name            "_atom_site.calc_flag"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_calc_flag"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     d     "determined from experimental measurements"  
     calc  "calculated from molecular geometry"  
     c     'abbreviation for "calc"'  
     dum   "dummy site with meaningless coordinates"  
   #
save_
#
save__atom_site.Cartn_x
   _item_description.description  
;              The x atom-site coordinate in angstroms specified according to
               a set of orthogonal Cartesian axes related to the cell axes as
               specified by the description given in
               _atom_sites.Cartn_transform_axes.
;

   #
   _item.name            "_atom_site.Cartn_x"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_Cartn_x"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.Cartn_y"  
     "_atom_site.Cartn_z"  
   #
   _item_related.related_name   "_atom_site.Cartn_x_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__atom_site.Cartn_x_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.Cartn_x.
;

   #
   _item.name            "_atom_site.Cartn_x_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.Cartn_y_esd"  
     "_atom_site.Cartn_z_esd"  
   #
   _item_related.related_name   "_atom_site.Cartn_x"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cartesian_coordinate_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__atom_site.Cartn_y
   _item_description.description  
;              The y atom-site coordinate in angstroms specified according to
               a set of orthogonal Cartesian axes related to the cell axes as
               specified by the description given in
               _atom_sites.Cartn_transform_axes.
;

   #
   _item.name            "_atom_site.Cartn_y"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_Cartn_y"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.Cartn_x"  
     "_atom_site.Cartn_z"  
   #
   _item_related.related_name   "_atom_site.Cartn_y_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__atom_site.Cartn_y_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.Cartn_y.
;

   #
   _item.name            "_atom_site.Cartn_y_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.Cartn_x_esd"  
     "_atom_site.Cartn_z_esd"  
   #
   _item_related.related_name   "_atom_site.Cartn_y"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cartesian_coordinate_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__atom_site.Cartn_z
   _item_description.description  
;              The z atom-site coordinate in angstroms specified according to
               a set of orthogonal Cartesian axes related to the cell axes as
               specified by the description given in
               _atom_sites.Cartn_transform_axes.
;

   #
   _item.name            "_atom_site.Cartn_z"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_Cartn_z"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.Cartn_x"  
     "_atom_site.Cartn_y"  
   #
   _item_related.related_name   "_atom_site.Cartn_z_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__atom_site.Cartn_z_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.Cartn_z.
;

   #
   _item.name            "_atom_site.Cartn_z_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.Cartn_x_esd"  
     "_atom_site.Cartn_y_esd"  
   #
   _item_related.related_name   "_atom_site.Cartn_z"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cartesian_coordinate_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__atom_site.chemical_conn_number
   _item_description.description  
;              This data item is a pointer to _chemical_conn_atom.number in the
               CHEMICAL_CONN_ATOM category.
;

   #
   _item.name            "_atom_site.chemical_conn_number"
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_chemical_conn_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__atom_site.constraints
   _item_description.description  
;              A description of the constraints applied to parameters at this
               site during refinement. See also _atom_site.refinement_flags
               and _refine.ls_number_constraints.
;

   #
   _item.name            "_atom_site.constraints"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_constraints"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _item_examples.case  pop=1.0-pop(Zn3)
   #
save_
#
save__atom_site.details
   _item_description.description  
;              A description of special aspects of this site. See also
               _atom_site.refinement_flags.
;

   #
   _item.name            "_atom_site.details"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_description"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "Ag/Si disordered"
   #
save_
#
save__atom_site.disorder_assembly
   _item_description.description  
;              A code which identifies a cluster of atoms that show long-range
               positional disorder but are locally ordered. Within each such
               cluster of atoms, _atom_site.disorder_group is used to identify
               the sites that are simultaneously occupied. This field is only
               needed if there is more than one cluster of disordered atoms
               showing independent local order.

               *** This data item would not in general be used in a
               macromolecular data block. ***
;

   #
   _item.name            "_atom_site.disorder_assembly"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_disorder_assembly"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  code
   #
save_
#
save__atom_site.disorder_group
   _item_description.description  
;              A code which identifies a group of positionally disordered atom
               sites that are locally simultaneously occupied. Atoms that are
               positionally disordered over two or more sites (e.g. the hydrogen
               atoms of a methyl group that exists in two orientations) can
               be assigned to two or more groups. Sites belonging to the same
               group are simultaneously occupied, but those belonging to
               different groups are not. A minus prefix (e.g. '-1') is used to
               indicate sites disordered about a special position.

               *** This data item would not in general be used in a
               macromolecular data block. ***
;

   #
   _item.name            "_atom_site.disorder_group"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_disorder_group"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  .
   #
   _item_type.code  code
   #
save_
#
save__atom_site.footnote_id
   _item_description.description  
;              The value of _atom_site.footnote_id must match an ID
               specified by _atom_sites_footnote.id in the
               ATOM_SITES_FOOTNOTE list.
;

   #
   _item.name            "_atom_site.footnote_id"
   _item.mandatory_code  no
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site.footnote_id"
   #
save_
#
save__atom_site.fract_x
   _item_description.description  
;              The x coordinate of the atom-site position specified as a
               fraction of _cell.length_a.
;

   #
   _item.name            "_atom_site.fract_x"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_fract_x"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.fract_y"  
     "_atom_site.fract_z"  
   #
   _item_related.related_name   "_atom_site.fract_x_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  fractional_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__atom_site.fract_x_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.fract_x.
;

   #
   _item.name            "_atom_site.fract_x_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.fract_y_esd"  
     "_atom_site.fract_z_esd"  
   #
   _item_related.related_name   "_atom_site.fract_x"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  fractional_coordinate_esd
   #
   _item_type.code  float
   #
save_
#
save__atom_site.fract_y
   _item_description.description  
;              The y coordinate of the atom-site position specified as a
               fraction of _cell.length_b.
;

   #
   _item.name            "_atom_site.fract_y"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_fract_y"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.fract_x"  
     "_atom_site.fract_z"  
   #
   _item_related.related_name   "_atom_site.fract_y_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  fractional_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__atom_site.fract_y_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.fract_y.
;

   #
   _item.name            "_atom_site.fract_y_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.fract_x_esd"  
     "_atom_site.fract_z_esd"  
   #
   _item_related.related_name   "_atom_site.fract_y"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  fractional_coordinate_esd
   #
   _item_type.code  float
   #
save_
#
save__atom_site.fract_z
   _item_description.description  
;              The z coordinate of the atom-site position specified as a
               fraction of _cell.length_c.
;

   #
   _item.name            "_atom_site.fract_z"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_fract_z"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.fract_x"  
     "_atom_site.fract_y"  
   #
   _item_related.related_name   "_atom_site.fract_z_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  fractional_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__atom_site.fract_z_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.fract_z.
;

   #
   _item.name            "_atom_site.fract_z_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_site.fract_x_esd"  
     "_atom_site.fract_y_esd"  
   #
   _item_related.related_name   "_atom_site.fract_z"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  fractional_coordinate_esd
   #
   _item_type.code  float
   #
save_
#
save__atom_site.group_PDB
   _item_description.description  
;              The group of atoms to which the atom site belongs. This data
               item is provided for compatibility with the original Protein
               Data Bank format, and only for that purpose.
;

   #
   _item.name            "_atom_site.group_PDB"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     ATOM    
     HETATM  
   #
save_
#
save__atom_site.id
   _item_description.description  
;              The value of _atom_site.id must uniquely identify a record in the
               ATOM_SITE list.

               Note that this item need not be a number; it can be any unique
               identifier.

               This data item was introduced to provide compatibility between
               small-molecule and macromolecular CIFs. In a small-molecule
               CIF, _atom_site_label is the identifier for the atom. In a
               macromolecular CIF, the atom identifier is the aggregate of
               _atom_site.label_alt_id, _atom_site.label_asym_id,
               _atom_site.label_atom_id, _atom_site.label_comp_id and
               _atom_site.label_seq_id. For the two types of files to be
               compatible, a formal identifier for the category had to be
               introduced that was independent of the different modes of
               identifying the atoms. For compatibility with older CIFs,
               _atom_site_label is aliased to _atom_site.id.

	       In general, this aggregate identifier does not uniquely
	       identify an atom site as for non-polymers _atom_site.label_seq_id
	       is '.'.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_atom_site.id"                 atom_site            yes  
     "_atom_site_anisotrop.id"       atom_site_anisotrop  yes  
     "_geom_angle.atom_site_id_1"    geom_angle           yes  
     "_geom_angle.atom_site_id_2"    geom_angle           yes  
     "_geom_angle.atom_site_id_3"    geom_angle           yes  
     "_geom_bond.atom_site_id_1"     geom_bond            yes  
     "_geom_bond.atom_site_id_2"     geom_bond            yes  
     "_geom_contact.atom_site_id_1"  geom_contact         yes  
     "_geom_contact.atom_site_id_2"  geom_contact         yes  
     "_geom_hbond.atom_site_id_A"    geom_hbond           yes  
     "_geom_hbond.atom_site_id_D"    geom_hbond           yes  
     "_geom_hbond.atom_site_id_H"    geom_hbond           yes  
     "_geom_torsion.atom_site_id_1"  geom_torsion         yes  
     "_geom_torsion.atom_site_id_2"  geom_torsion         yes  
     "_geom_torsion.atom_site_id_3"  geom_torsion         yes  
     "_geom_torsion.atom_site_id_4"  geom_torsion         yes  
   #
   _item_aliases.alias_name  "_atom_site_label"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_atom_site_anisotrop.id"       "_atom_site.id"  
     "_geom_angle.atom_site_id_1"    "_atom_site.id"  
     "_geom_angle.atom_site_id_2"    "_atom_site.id"  
     "_geom_angle.atom_site_id_3"    "_atom_site.id"  
     "_geom_bond.atom_site_id_1"     "_atom_site.id"  
     "_geom_bond.atom_site_id_2"     "_atom_site.id"  
     "_geom_contact.atom_site_id_1"  "_atom_site.id"  
     "_geom_contact.atom_site_id_2"  "_atom_site.id"  
     "_geom_hbond.atom_site_id_A"    "_atom_site.id"  
     "_geom_hbond.atom_site_id_D"    "_atom_site.id"  
     "_geom_hbond.atom_site_id_H"    "_atom_site.id"  
     "_geom_torsion.atom_site_id_1"  "_atom_site.id"  
     "_geom_torsion.atom_site_id_2"  "_atom_site.id"  
     "_geom_torsion.atom_site_id_3"  "_atom_site.id"  
     "_geom_torsion.atom_site_id_4"  "_atom_site.id"  
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     5               
     C12             
     Ca3g28          
     Fe3+17          
     H*251           
     boron2a         
     C_a_phe_83_a_0  
     Zn_Zn_301_A_0   
   #
save_
#
save__atom_site.label_alt_id
   _item_description.description  
;              A place holder to indicate alternate conformation. The alternate conformation
               can be an entire polymer chain, or several residues or
               partial residue (several atoms within one residue). If
               an atom is provided in more than one position, then a
               non-blank alternate location indicator must be used for
               each of the atomic positions.
;

   #
   _item.name            "_atom_site.label_alt_id"
   _item.mandatory_code  yes
   #
   _item_sub_category.id  mm_atom_site_label
   #
   _item_type.code  code
   #
save_
#
save__atom_site.label_asym_id
   _item_description.description  
;              A component of the identifier for this atom site.
               For further details, see the definition of the STRUCT_ASYM
               category.

               This data item is a pointer to _struct_asym.id in the
               STRUCT_ASYM category.
;

   #
   _item.name            "_atom_site.label_asym_id"
   _item.mandatory_code  yes
   #
   _item_sub_category.id  mm_atom_site_label
   #
   _item_type.code  code
   #
   _pdbx_item_description.name         "_atom_site.label_asym_id"
   _pdbx_item_description.description  "Enter chain ID of the ligand. Example: G"
   #
save_
#
save__atom_site.label_atom_id
   _item_description.description  
;              A component of the identifier for this atom site.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_atom_site.label_atom_id"
   _item.mandatory_code  yes
   #
   _item_sub_category.id  mm_atom_site_label
   #
   _item_type.code  atcode
   #
save_
#
save__atom_site.label_comp_id
   _item_description.description  
;              A component of the identifier for this atom site.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_atom_site.label_comp_id"
   _item.mandatory_code  yes
   #
   _item_sub_category.id  mm_atom_site_label
   #
   _item_type.code  ucode
   #
save_
#
save__atom_site.label_entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_atom_site.label_entity_id"
   _item.category_id     atom_site
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__atom_site.label_seq_id
   _item_description.description  
;              This data item is a pointer to _entity_poly_seq.num in the
               ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_atom_site.label_seq_id"
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_atom_site.label_seq_id"
   _pdbx_item_description.description  "Enter residue number of the ligand. Example: 1125"
   #
save_
#
save__atom_site.occupancy
   _item_description.description  
;              The fraction of the atom type present at this site.
               The sum of the occupancies of all the atom types at this site
               may not exceed 1.0 unless it is a dummy site.
;

   #
   _item.name            "_atom_site.occupancy"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_occupancy"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1.0
   #
   _item_related.related_name   "_atom_site.occupancy_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__atom_site.occupancy_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.occupancy.
;

   #
   _item.name            "_atom_site.occupancy_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_related.related_name   "_atom_site.occupancy"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
save_
#
save__atom_site.restraints
   _item_description.description  
;              A description of restraints applied to specific parameters at
               this site during refinement. See also _atom_site.refinement_flags
               and _refine.ls_number_restraints.
;

   #
   _item.name            "_atom_site.restraints"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_restraints"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "restrained to planar ring"
   #
save_
#
save__atom_site.symmetry_multiplicity
   _item_description.description  
;              The multiplicity of a site due to the space-group symmetry as is
               given in International Tables for Crystallography Vol. A (2002).
;

   #
   _item.name            "_atom_site.symmetry_multiplicity"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_symmetry_multiplicity"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     192  192  
     192    1  
       1    1  
   #
   _item_type.code  int
   #
save_
#
save__atom_site.thermal_displace_type
   _item_description.description  
;              A standard code used to describe the type of atomic displacement
               parameters used for the site.
;

   #
   _item.name            "_atom_site.thermal_displace_type"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_thermal_displace_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Uani  "anisotropic Uij"  
     Uiso  "isotropic U"  
     Uovl  "overall U"  
     Umpe  "multipole expansion U"  
     Bani  "anisotropic Bij"  
     Biso  "isotropic B"  
     Bovl  "overall B"  
   #
save_
#
save__atom_site.type_symbol
   _item_description.description  
;              This data item is a pointer to _atom_type.symbol in the
               ATOM_TYPE category.
;

   #
   _item.name            "_atom_site.type_symbol"
   _item.category_id     atom_site
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site_type_symbol"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__atom_site.U_equiv_geom_mean
   _item_description.description  
;              Equivalent isotropic atomic displacement parameter, U~eq~,
               in angstroms squared, calculated as the geometric mean of
               the anisotropic atomic displacement parameters.

               U~eq~ = (U~i~ U~j~ U~k~)^1/3^

               U~n~ = the principal components of the orthogonalized U^ij^
;

   #
   _item.name            "_atom_site.U_equiv_geom_mean"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_U_equiv_geom_mean"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     10.0  10.0  
     10.0   0.0  
      0.0   0.0  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.U_equiv_geom_mean_esd"  associated_esd       
     "_atom_site.B_equiv_geom_mean"      conversion_constant  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.U_equiv_geom_mean_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.U_equiv_geom_mean.
;

   #
   _item.name            "_atom_site.U_equiv_geom_mean_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.U_equiv_geom_mean"  associated_value     
     "_atom_site.B_equiv_geom_mean"  conversion_constant  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.U_iso_or_equiv
   _item_description.description  
;              Isotropic atomic displacement parameter, or equivalent isotropic
               atomic  displacement parameter, U~eq~, calculated from
               anisotropic atomic displacement  parameters.

               U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)]

               A  = the real space cell lengths
               a* = the reciprocal space cell lengths

               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
                    775-776.
;

   #
   _item.name            "_atom_site.U_iso_or_equiv"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_U_iso_or_equiv"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     10.0  10.0  
     10.0   0.0  
      0.0   0.0  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.U_iso_or_equiv_esd"  associated_esd       
     "_atom_site.B_iso_or_equiv"      conversion_constant  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.U_iso_or_equiv_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site.U_iso_or_equiv.
;

   #
   _item.name            "_atom_site.U_iso_or_equiv_esd"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.U_iso_or_equiv"      associated_value     
     "_atom_site.B_iso_or_equiv_esd"  conversion_constant  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site.Wyckoff_symbol
   _item_description.description  
;              The Wyckoff symbol (letter) as listed in the space-group tables
               of International Tables for Crystallography, Vol. A (2002).
;

   #
   _item.name            "_atom_site.Wyckoff_symbol"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_Wyckoff_symbol"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__atom_site.pdbx_atom_ambiguity
   _item_description.description  
;              The optional value of _atom_site.pdbx_atom_ambiguity atoms that differ only by stereochemistry but
               are not stereospecifically assigned by the experiment.
;

   #
   _item.name            "_atom_site.pdbx_atom_ambiguity"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     HDx%  
     HDy%  
     H5x   
     H5y   
   #
save_
#
save_atom_site_anisotrop
   _category.description     
;              Data items in the ATOM_SITE_ANISOTROP category record details
               about anisotropic displacement parameters.
               If the ATOM_SITE_ANISOTROP category is used for storing these
               data, the corresponding ATOM_SITE data items are not used.
;

   _category.id              atom_site_anisotrop
   _category.mandatory_code  no
   #
   _category_key.name  "_atom_site_anisotrop.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson &
                Kim [Acta Cryst. (1985), B41, 255-262].
;

   _category_examples.case    
;
    loop_
    _atom_site_anisotrop.id
    _atom_site_anisotrop.type_symbol
    _atom_site_anisotrop.U[1][1]
    _atom_site_anisotrop.U[1][2]
    _atom_site_anisotrop.U[1][3]
    _atom_site_anisotrop.U[2][2]
    _atom_site_anisotrop.U[2][3]
    _atom_site_anisotrop.U[3][3]
     1  O   8642   4866   7299   -342   -258  -1427
     2  C   5174   4871   6243  -1885  -2051  -1377
     3  C   6202   5020   4395  -1130   -556   -632
     4  O   4224   4700   5046   1105   -161    345
     5  C   8684   4688   4171  -1850   -433   -292
     6  O  11226   5255   3532   -341   2685   1328
     7  C  10214   2428   5614  -2610  -1940    902
     8  C   4590   3488   5827    751   -770    986
     9  N   5014   4434   3447    -17  -1593    539
    # ----   abbreviated  ----
;

   #
save_
#
save__atom_site_anisotrop.B[1][1]
   _item_description.description  
;              The [1][1] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site_anisotrop.B[1][1]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_B_11"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[1][1]_esd"  associated_esd       
     "_atom_site.aniso_U[1][1]"          conversion_constant  
     "_atom_site_anisotrop.U[1][1]"      conversion_constant  
     "_atom_site.aniso_B[1][1]"          alternate_exclusive  
     "_atom_site.aniso_U[1][1]"          alternate_exclusive  
     "_atom_site_anisotrop.U[1][1]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[1][1]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.B[1][1].
;

   #
   _item.name            "_atom_site_anisotrop.B[1][1]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[1][1]"      associated_value     
     "_atom_site.aniso_U[1][1]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[1][1]_esd"  conversion_constant  
     "_atom_site.aniso_B[1][1]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[1][1]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.U[1][1]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[1][2]
   _item_description.description  
;              The [1][2] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site_anisotrop.B[1][2]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_B_12"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[1][2]_esd"  associated_esd       
     "_atom_site.aniso_U[1][2]"          conversion_constant  
     "_atom_site_anisotrop.U[1][2]"      conversion_constant  
     "_atom_site.aniso_B[1][2]"          alternate_exclusive  
     "_atom_site.aniso_U[1][2]"          alternate_exclusive  
     "_atom_site_anisotrop.U[1][2]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[1][2]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.B[1][2].
;

   #
   _item.name            "_atom_site_anisotrop.B[1][2]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[1][2]"      associated_value     
     "_atom_site.aniso_U[1][2]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[1][2]_esd"  conversion_constant  
     "_atom_site.aniso_B[1][2]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[1][2]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.U[1][2]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[1][3]
   _item_description.description  
;              The [1][3] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site_anisotrop.B[1][3]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_B_13"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[1][3]_esd"  associated_esd       
     "_atom_site.aniso_U[1][3]"          conversion_constant  
     "_atom_site_anisotrop.U[1][3]"      conversion_constant  
     "_atom_site.aniso_B[1][3]"          alternate_exclusive  
     "_atom_site.aniso_U[1][3]"          alternate_exclusive  
     "_atom_site_anisotrop.U[1][3]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[1][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.B[1][3].
;

   #
   _item.name            "_atom_site_anisotrop.B[1][3]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[1][3]"      associated_value     
     "_atom_site.aniso_U[1][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[1][3]_esd"  conversion_constant  
     "_atom_site.aniso_B[1][3]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[1][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.U[1][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[2][2]
   _item_description.description  
;              The [2][2] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site_anisotrop.B[2][2]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_B_22"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[2][2]_esd"  associated_esd       
     "_atom_site.aniso_U[2][2]"          conversion_constant  
     "_atom_site_anisotrop.U[2][2]"      conversion_constant  
     "_atom_site.aniso_B[2][2]"          alternate_exclusive  
     "_atom_site.aniso_U[2][2]"          alternate_exclusive  
     "_atom_site_anisotrop.U[2][2]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[2][2]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.B[2][2].
;

   #
   _item.name            "_atom_site_anisotrop.B[2][2]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[2][2]"      associated_value     
     "_atom_site.aniso_U[2][2]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[2][2]_esd"  conversion_constant  
     "_atom_site.aniso_B[2][2]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[2][2]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.U[2][2]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[2][3]
   _item_description.description  
;              The [2][3] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site_anisotrop.B[2][3]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_B_23"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[2][3]_esd"  associated_esd       
     "_atom_site.aniso_U[2][3]"          conversion_constant  
     "_atom_site_anisotrop.U[2][3]"      conversion_constant  
     "_atom_site.aniso_B[2][3]"          alternate_exclusive  
     "_atom_site.aniso_U[2][3]"          alternate_exclusive  
     "_atom_site_anisotrop.U[2][3]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[2][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.B[2][3].
;

   #
   _item.name            "_atom_site_anisotrop.B[2][3]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[2][3]"      associated_value     
     "_atom_site.aniso_U[2][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[2][3]_esd"  conversion_constant  
     "_atom_site.aniso_B[2][3]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[2][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.U[2][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[3][3]
   _item_description.description  
;              The [3][3] element of the anisotropic atomic displacement
               matrix B, which appears in the structure-factor term as:

               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.
;

   #
   _item.name            "_atom_site_anisotrop.B[3][3]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_B_33"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[3][3]_esd"  associated_esd       
     "_atom_site.aniso_U[3][3]"          conversion_constant  
     "_atom_site_anisotrop.U[3][3]"      conversion_constant  
     "_atom_site.aniso_B[3][3]"          alternate_exclusive  
     "_atom_site.aniso_U[3][3]"          alternate_exclusive  
     "_atom_site_anisotrop.U[3][3]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.B[3][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.B[3][3].
;

   #
   _item.name            "_atom_site_anisotrop.B[3][3]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.B[3][3]"      associated_value     
     "_atom_site.aniso_U[3][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.U[3][3]_esd"  conversion_constant  
     "_atom_site.aniso_B[3][3]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[3][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.U[3][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  8pi2_angstroms_squared
   #
save_
#
save__atom_site_anisotrop.ratio
   _item_description.description  
;              Ratio of the maximum to minimum principal axes of
               displacement (thermal) ellipsoids.
;

   #
   _item.name            "_atom_site_anisotrop.ratio"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_ratio"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_related.related_name   "_atom_site.aniso_ratio"
   _item_related.function_code  alternate_exclusive
   #
   _item_type.code  float
   #
save_
#
save__atom_site_anisotrop.id
   _item_description.description  
;              This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_atom_site_anisotrop.id"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_atom_site_aniso_label"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__atom_site_anisotrop.type_symbol
   _item_description.description  
;              This data item is a pointer to _atom_type.symbol in the
               ATOM_TYPE category.
;

   #
   _item.name            "_atom_site_anisotrop.type_symbol"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_atom_site_aniso_type_symbol"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__atom_site_anisotrop.U[1][1]
   _item_description.description  
;              The [1][1] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site_anisotrop.U[1][1]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_U_11"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[1][1]_esd"  associated_esd       
     "_atom_site.aniso_B[1][1]"          conversion_constant  
     "_atom_site_anisotrop.B[1][1]"      conversion_constant  
     "_atom_site.aniso_B[1][1]"          alternate_exclusive  
     "_atom_site.aniso_U[1][1]"          alternate_exclusive  
     "_atom_site_anisotrop.B[1][1]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[1][1]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.U[1][1].
;

   #
   _item.name            "_atom_site_anisotrop.U[1][1]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[1][1]"      associated_value     
     "_atom_site.aniso_B[1][1]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[1][1]_esd"  conversion_constant  
     "_atom_site.aniso_B[1][1]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[1][1]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][1]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[1][2]
   _item_description.description  
;              The [1][2] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site_anisotrop.U[1][2]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_U_12"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[1][2]_esd"  associated_esd       
     "_atom_site.aniso_B[1][2]"          conversion_constant  
     "_atom_site_anisotrop.B[1][2]"      conversion_constant  
     "_atom_site.aniso_B[1][2]"          alternate_exclusive  
     "_atom_site.aniso_U[1][2]"          alternate_exclusive  
     "_atom_site_anisotrop.B[1][2]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[1][2]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.U[1][2].
;

   #
   _item.name            "_atom_site_anisotrop.U[1][2]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[1][2]"      associated_value     
     "_atom_site.aniso_B[1][2]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[1][2]_esd"  conversion_constant  
     "_atom_site.aniso_B[1][2]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[1][2]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][2]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[1][3]
   _item_description.description  
;              The [1][3] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site_anisotrop.U[1][3]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_U_13"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[1][3]_esd"  associated_esd       
     "_atom_site.aniso_B[1][3]"          conversion_constant  
     "_atom_site_anisotrop.B[1][3]"      conversion_constant  
     "_atom_site.aniso_B[1][3]"          alternate_exclusive  
     "_atom_site.aniso_U[1][3]"          alternate_exclusive  
     "_atom_site_anisotrop.B[1][3]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[1][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.U[1][3].
;

   #
   _item.name            "_atom_site_anisotrop.U[1][3]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[1][3]"      associated_value     
     "_atom_site.aniso_B[1][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[1][3]_esd"  conversion_constant  
     "_atom_site.aniso_B[1][3]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[1][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[1][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[2][2]
   _item_description.description  
;              The [2][2] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site_anisotrop.U[2][2]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_U_22"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[2][2]_esd"  associated_esd       
     "_atom_site.aniso_B[2][2]"          conversion_constant  
     "_atom_site_anisotrop.B[2][2]"      conversion_constant  
     "_atom_site.aniso_B[2][2]"          alternate_exclusive  
     "_atom_site.aniso_U[2][2]"          alternate_exclusive  
     "_atom_site_anisotrop.B[2][2]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[2][2]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.U[2][2].
;

   #
   _item.name            "_atom_site_anisotrop.U[2][2]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[2][2]"      associated_value     
     "_atom_site.aniso_B[2][2]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[2][2]_esd"  conversion_constant  
     "_atom_site.aniso_B[2][2]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[2][2]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][2]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[2][3]
   _item_description.description  
;              The [2][3] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site_anisotrop.U[2][3]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_U_23"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[2][3]_esd"  associated_esd       
     "_atom_site.aniso_B[2][3]"          conversion_constant  
     "_atom_site_anisotrop.B[2][3]"      conversion_constant  
     "_atom_site.aniso_B[2][3]"          alternate_exclusive  
     "_atom_site.aniso_U[2][3]"          alternate_exclusive  
     "_atom_site_anisotrop.B[2][3]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[2][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.U[2][3].
;

   #
   _item.name            "_atom_site_anisotrop.U[2][3]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[2][3]"      associated_value     
     "_atom_site.aniso_B[2][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[2][3]_esd"  conversion_constant  
     "_atom_site.aniso_B[2][3]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[2][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[2][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[3][3]
   _item_description.description  
;              The [3][3] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure-factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_atom_site_anisotrop.U[3][3]"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_site_aniso_U_33"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[3][3]_esd"  associated_esd       
     "_atom_site.aniso_B[3][3]"          conversion_constant  
     "_atom_site_anisotrop.B[3][3]"      conversion_constant  
     "_atom_site.aniso_B[3][3]"          alternate_exclusive  
     "_atom_site.aniso_U[3][3]"          alternate_exclusive  
     "_atom_site_anisotrop.B[3][3]"      alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__atom_site_anisotrop.U[3][3]_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _atom_site_anisotrop.U[3][3].
;

   #
   _item.name            "_atom_site_anisotrop.U[3][3]_esd"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site_anisotrop.U[3][3]"      associated_value     
     "_atom_site.aniso_B[3][3]_esd"      conversion_constant  
     "_atom_site_anisotrop.B[3][3]_esd"  conversion_constant  
     "_atom_site.aniso_B[3][3]_esd"      alternate_exclusive  
     "_atom_site.aniso_U[3][3]_esd"      alternate_exclusive  
     "_atom_site_anisotrop.B[3][3]_esd"  alternate_exclusive  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save_atom_sites
   _category.description     
;              Data items in the ATOM_SITES category record details about
               the crystallographic cell and cell transformations, which are
               common to all atom sites.
;

   _category.id              atom_sites
   _category.mandatory_code  no
   #
   _category_key.name  "_atom_sites.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    _atom_sites.entry_id                   '5HVP'
    _atom_sites.Cartn_transform_axes
                         'c along z, astar along x, b along y'
    _atom_sites.Cartn_transf_matrix[1][1]  58.39
    _atom_sites.Cartn_transf_matrix[1][2]   0.00
    _atom_sites.Cartn_transf_matrix[1][3]   0.00
    _atom_sites.Cartn_transf_matrix[2][1]   0.00
    _atom_sites.Cartn_transf_matrix[2][2]  86.70
    _atom_sites.Cartn_transf_matrix[2][3]   0.00
    _atom_sites.Cartn_transf_matrix[3][1]   0.00
    _atom_sites.Cartn_transf_matrix[3][2]   0.00
    _atom_sites.Cartn_transf_matrix[3][3]  46.27
    _atom_sites.Cartn_transf_vector[1]      0.00
    _atom_sites.Cartn_transf_vector[2]      0.00
    _atom_sites.Cartn_transf_vector[3]      0.00
;

   #
save_
#
save__atom_sites.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_atom_sites.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__atom_sites.Cartn_transf_matrix[1][1]
   _item_description.description  
;              The [1][1] element of the 3x3 matrix used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.Cartn_transf_vector[].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_matrix[1][1]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_matrix_11"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_matrix[1][2]
   _item_description.description  
;              The [1][2] element of the 3x3 matrix used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.Cartn_transf_vector[].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_matrix[1][2]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_matrix_12"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_matrix[1][3]
   _item_description.description  
;              The [1][3] element of the 3x3 matrix used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.Cartn_transf_vector[].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_matrix[1][3]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_matrix_13"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_matrix[2][1]
   _item_description.description  
;              The [2][1] element of the 3x3 matrix used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.Cartn_transf_vector[].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_matrix[2][1]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_matrix_21"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_matrix[2][2]
   _item_description.description  
;              The [2][2] element of the 3x3 matrix used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.Cartn_transf_vector[].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_matrix[2][2]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_matrix_22"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_matrix[2][3]
   _item_description.description  
;              The [2][3] element of the 3x3 matrix used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.Cartn_transf_vector[].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_matrix[2][3]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_matrix_23"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_matrix[3][1]
   _item_description.description  
;              The [3][1] element of the 3x3 matrix used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.Cartn_transf_vector[].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_matrix[3][1]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_matrix_31"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_matrix[3][2]
   _item_description.description  
;              The [3][2] element of the 3x3 matrix used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.Cartn_transf_vector[].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_matrix[3][2]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_matrix_32"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_matrix[3][3]
   _item_description.description  
;              The [3][3] element of the 3x3 matrix used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.Cartn_transf_vector[].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_matrix[3][3]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_matrix_33"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_vector[1]
   _item_description.description  
;              The [1] element of the three-element vector used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The rotation matrix is defined in
               _atom_sites.Cartn_transf_matrix[][].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_vector[1]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_vector_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_vector[2]
   _item_description.description  
;              The [2] element of the three-element vector used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The rotation matrix is defined in
               _atom_sites.Cartn_transf_matrix[][].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_vector[2]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_vector_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transf_vector[3]
   _item_description.description  
;              The [3] element of the three-element vector used to transform
               fractional coordinates in the ATOM_SITE category to Cartesian
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The rotation matrix is defined in
               _atom_sites.Cartn_transf_matrix[][].

               |x'|              |11 12 13| |x|               |1|
               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
               |z'|              |31 32 33| |z|               |3|
;

   #
   _item.name            "_atom_sites.Cartn_transf_vector[3]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_tran_vector_3"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.Cartn_transform_axes
   _item_description.description  
;              A description of the relative alignment of the crystal cell
               axes to the Cartesian orthogonal axes as applied in the
               transformation matrix _atom_sites.Cartn_transf_matrix[][].
;

   #
   _item.name            "_atom_sites.Cartn_transform_axes"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_Cartn_transform_axes"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "a parallel to x; b in the plane of y and z"
   #
save_
#
save__atom_sites.fract_transf_matrix[1][1]
   _item_description.description  
;              The [1][1] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.fract_transf_vector[].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_matrix[1][1]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_matrix_11"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_matrix[1][2]
   _item_description.description  
;              The [1][2] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.fract_transf_vector[].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_matrix[1][2]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_matrix_12"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_matrix[1][3]
   _item_description.description  
;              The [1][3] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.fract_transf_vector[].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_matrix[1][3]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_matrix_13"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_matrix[2][1]
   _item_description.description  
;              The [2][1] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.fract_transf_vector[].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_matrix[2][1]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_matrix_21"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_matrix[2][2]
   _item_description.description  
;              The [2][2] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.fract_transf_vector[].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_matrix[2][2]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_matrix_22"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_matrix[2][3]
   _item_description.description  
;              The [2][3] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.fract_transf_vector[].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_matrix[2][3]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_matrix_23"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_matrix[3][1]
   _item_description.description  
;              The [3][1] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.fract_transf_vector[].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_matrix[3][1]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_matrix_31"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_matrix[3][2]
   _item_description.description  
;              The [3][2] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.fract_transf_vector[].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_matrix[3][2]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_matrix_32"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_matrix[3][3]
   _item_description.description  
;              The [3][3] element of the 3x3 matrix used to transform Cartesian
               coordinates in the ATOM_SITE category to fractional coordinates
               in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x1 translation is defined in
               _atom_sites.fract_transf_vector[].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_matrix[3][3]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_matrix_33"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_vector[1]
   _item_description.description  
;              The [1] element of the three-element vector used to transform
               Cartesian coordinates in the ATOM_SITE category to fractional
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x3 rotation is defined in
               _atom_sites.fract_transf_matrix[][].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_vector[1]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_vector_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_vector[2]
   _item_description.description  
;              The [2] element of the three-element vector used to transform
               Cartesian coordinates in the ATOM_SITE category to fractional
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x3 rotation is defined in
               _atom_sites.fract_transf_matrix[][].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_vector[2]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_vector_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.fract_transf_vector[3]
   _item_description.description  
;              The [3] element of the three-element vector used to transform
               Cartesian coordinates in the ATOM_SITE category to fractional
               coordinates in the same category. The axial alignments of this
               transformation are described in _atom_sites.Cartn_transform_axes.
               The 3x3 rotation is defined in
               _atom_sites.fract_transf_matrix[][].

               |x'|               |11 12 13| |x|              |1|
               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
               |z'|               |31 32 33| |z|              |3|
;

   #
   _item.name            "_atom_sites.fract_transf_vector[3]"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_fract_tran_vector_3"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__atom_sites.solution_primary
   _item_description.description  
;              This code identifies the method used to locate the initial
               atom sites.

               *** This data item would not in general be used in a
               macromolecular data block. ***
;

   #
   _item.name            "_atom_sites.solution_primary"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_solution_primary"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     difmap  "difference Fourier map"  
     vecmap  "real-space vector search"  
     heavy   "heavy-atom method"  
     direct  "structure-invariant direct methods"  
     geom    "inferred from neighbouring sites"  
     disper  "anomalous-dispersion techniques"  
     isomor  "isomorphous structure methods"  
   #
save_
#
save__atom_sites.solution_secondary
   _item_description.description  
;             This code identifies the method used to locate the
              non-hydrogen-atom sites not found by
              _atom_sites.solution_primary.

               *** This data item would not in general be used in a
               macromolecular data block. ***
;

   #
   _item.name            "_atom_sites.solution_secondary"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_solution_secondary"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     difmap  "difference Fourier map"  
     vecmap  "real-space vector search"  
     heavy   "heavy-atom method"  
     direct  "structure-invariant direct methods"  
     geom    "inferred from neighbouring sites"  
     disper  "anomalous-dispersion techniques"  
     isomor  "isomorphous structure methods"  
   #
save_
#
save__atom_sites.solution_hydrogens
   _item_description.description  
;              This code identifies the method used to locate the
               hydrogen atoms.

               *** This data item would not in general be used in a
               macromolecular data block. ***
;

   #
   _item.name            "_atom_sites.solution_hydrogens"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_sites_solution_hydrogens"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     difmap  "difference Fourier map"  
     vecmap  "real-space vector search"  
     heavy   "heavy-atom method"  
     direct  "structure-invariant direct methods"  
     geom    "inferred from neighbouring sites"  
     disper  "anomalous-dispersion techniques"  
     isomor  "isomorphous structure methods"  
   #
save_
#
save_atom_sites_alt
   _category.description     
;              Data items in the ATOM_SITES_ALT category record details
               about the structural ensembles that should be generated from
               atom sites or groups of atom sites that are modelled in
               alternative conformations in this data block.
;

   _category.id              atom_sites_alt
   _category.mandatory_code  no
   #
   _category_key.name  "_atom_sites_alt.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _atom_sites_alt.id
    _atom_sites_alt.details
     .
    ; Atom sites with the alternative ID set to null are not
      modeled in alternative conformations
    ;
     1
    ; Atom sites with the alternative ID set to 1 have been
      modeled in alternative conformations with respect to atom
      sites marked with alternative ID 2. The conformations of
      amino-acid side chains and solvent atoms with alternative
      ID set to 1 correlate with the conformation of the
      inhibitor marked with alternative ID 1. They have been
      given an occupancy of 0.58 to match the occupancy assigned
      to the inhibitor.
    ;
     2
    ; Atom sites with the alternative ID set to 2 have been
      modeled in alternative conformations with respect to atom
      sites marked with alternative ID 1. The conformations of
      amino-acid side chains and solvent atoms with alternative
      ID set to 2 correlate with the conformation of the
      inhibitor marked with alternative ID 2. They have been
      given an occupancy of 0.42 to match the occupancy assigned
      to the inhibitor.
    ;
     3
    ; Atom sites with the alternative ID set to 3 have been
      modeled in alternative conformations with respect to
      atoms marked with alternative ID 4. The conformations of
      amino-acid side chains and solvent atoms with alternative
      ID set to 3 do not correlate with the conformation of the
      inhibitor. These atom sites have arbitrarily been given
      an occupancy of 0.50.
    ;
     4
    ; Atom sites with the alternative ID set to 4 have been
      modeled in alternative conformations with respect to
      atoms marked with alternative ID 3. The conformations of
      amino-acid side chains and solvent atoms with alternative
      ID set to 4 do not correlate with the conformation of the
      inhibitor. These atom sites have arbitrarily been given
      an occupancy of 0.50.
    ;
;

   #
save_
#
save__atom_sites_alt.details
   _item_description.description  
;              A description of special aspects of the modelling of atoms in
               alternative conformations.
;

   #
   _item.name            "_atom_sites_alt.details"
   _item.category_id     atom_sites_alt
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__atom_sites_alt.id
   _item_description.description  
;              The value of _atom_sites_alt.id must uniquely identify
               a record in the ATOM_SITES_ALT list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_atom_sites_alt.id"                      atom_sites_alt       yes  
     "_atom_site.label_alt_id"                 atom_site            yes  
     "_atom_sites_alt_gen.alt_id"              atom_sites_alt_gen   yes  
     "_geom_angle.atom_site_label_alt_id_1"    geom_angle           no   
     "_geom_angle.atom_site_label_alt_id_2"    geom_angle           no   
     "_geom_angle.atom_site_label_alt_id_3"    geom_angle           no   
     "_geom_bond.atom_site_label_alt_id_1"     geom_bond            no   
     "_geom_bond.atom_site_label_alt_id_2"     geom_bond            no   
     "_geom_contact.atom_site_label_alt_id_1"  geom_contact         no   
     "_geom_contact.atom_site_label_alt_id_2"  geom_contact         no   
     "_geom_hbond.atom_site_label_alt_id_A"    geom_hbond           no   
     "_geom_hbond.atom_site_label_alt_id_D"    geom_hbond           no   
     "_geom_hbond.atom_site_label_alt_id_H"    geom_hbond           no   
     "_geom_torsion.atom_site_label_alt_id_1"  geom_torsion         no   
     "_geom_torsion.atom_site_label_alt_id_2"  geom_torsion         no   
     "_geom_torsion.atom_site_label_alt_id_3"  geom_torsion         no   
     "_geom_torsion.atom_site_label_alt_id_4"  geom_torsion         no   
     "_struct_conn.ptnr1_label_alt_id"         struct_conn          no   
     "_struct_conn.ptnr2_label_alt_id"         struct_conn          no   
     "_struct_mon_nucl.label_alt_id"           struct_mon_nucl      yes  
     "_struct_mon_prot.label_alt_id"           struct_mon_prot      yes  
     "_struct_mon_prot_cis.label_alt_id"       struct_mon_prot_cis  yes  
     "_struct_site_gen.label_alt_id"           struct_site_gen      no   
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_atom_sites_alt.id"                      "_atom_site.label_alt_id"  
     "_atom_sites_alt_gen.alt_id"              "_atom_sites_alt.id"  
     "_geom_angle.atom_site_label_alt_id_1"    "_atom_site.label_alt_id"  
     "_geom_angle.atom_site_label_alt_id_2"    "_atom_site.label_alt_id"  
     "_geom_angle.atom_site_label_alt_id_3"    "_atom_site.label_alt_id"  
     "_geom_bond.atom_site_label_alt_id_1"     "_atom_site.label_alt_id"  
     "_geom_bond.atom_site_label_alt_id_2"     "_atom_site.label_alt_id"  
     "_geom_contact.atom_site_label_alt_id_1"  "_atom_site.label_alt_id"  
     "_geom_contact.atom_site_label_alt_id_2"  "_atom_site.label_alt_id"  
     "_geom_hbond.atom_site_label_alt_id_A"    "_atom_site.label_alt_id"  
     "_geom_hbond.atom_site_label_alt_id_D"    "_atom_site.label_alt_id"  
     "_geom_hbond.atom_site_label_alt_id_H"    "_atom_site.label_alt_id"  
     "_geom_torsion.atom_site_label_alt_id_1"  "_atom_site.label_alt_id"  
     "_geom_torsion.atom_site_label_alt_id_2"  "_atom_site.label_alt_id"  
     "_geom_torsion.atom_site_label_alt_id_3"  "_atom_site.label_alt_id"  
     "_geom_torsion.atom_site_label_alt_id_4"  "_atom_site.label_alt_id"  
     "_struct_conn.ptnr1_label_alt_id"         "_atom_site.label_alt_id"  
     "_struct_conn.ptnr2_label_alt_id"         "_atom_site.label_alt_id"  
     "_struct_mon_nucl.label_alt_id"           "_atom_site.label_alt_id"  
     "_struct_mon_prot.label_alt_id"           "_atom_site.label_alt_id"  
     "_struct_mon_prot_cis.label_alt_id"       "_atom_site.label_alt_id"  
     "_struct_site_gen.label_alt_id"           "_atom_site.label_alt_id"  
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     "orientation 1"  
     "molecule abc"  
   #
save_
#
save_atom_sites_alt_ens
   _category.description     
;              Data items in the ATOM_SITES_ALT_ENS category record details
               about the ensemble structure generated from atoms with various
               alternative conformation IDs.
;

   _category.id              atom_sites_alt_ens
   _category.mandatory_code  no
   #
   _category_key.name  "_atom_sites_alt_ens.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _atom_sites_alt_ens.id
    _atom_sites_alt_ens.details
     'Ensemble 1-A'
    ; The inhibitor binds to the enzyme in two, roughly twofold
      symmetric alternative conformations.

      This conformational ensemble includes the more populated
      conformation of the inhibitor (ID=1) and the amino-acid
      side chains and solvent structure that correlate with this
      inhibitor conformation.

      Also included are one set (ID=3) of side chains with
      alternative conformations when the conformations are not
      correlated with the inhibitor conformation.
    ;
     'Ensemble 1-B'
    ; The inhibitor binds to the enzyme in two, roughly twofold
      symmetric alternative conformations.

      This conformational ensemble includes the more populated
      conformation of the inhibitor (ID=1) and the amino-acid
      side chains and solvent structure that correlate with
      this inhibitor conformation.

      Also included are one set (ID=4) of side chains with
      alternative conformations when the conformations are not
      correlated with the inhibitor conformation.
    ;
     'Ensemble 2-A'
    ; The inhibitor binds to the enzyme in two, roughly twofold
      symmetric alternative conformations.

      This conformational ensemble includes the less populated
      conformation of the inhibitor (ID=2) and the amino-acid
      side chains and solvent structure that correlate with this
      inhibitor conformation.

      Also included are one set (ID=3) of side chains with
      alternative conformations when the conformations are not
      correlated with the inhibitor conformation.
    ;
     'Ensemble 2-B'
    ; The inhibitor binds to the enzyme in two, roughly twofold
      symmetric alternative conformations.

      This conformational ensemble includes the less populated
      conformation of the inhibitor (ID=2) and the amino-acid
      side chains and solvent structure that correlate with this
      inhibitor conformation.

      Also included are one set (ID=4) of side chains with
      alternative conformations when the conformations are not
      correlated with the inhibitor conformation.
    ;
;

   #
save_
#
save__atom_sites_alt_ens.details
   _item_description.description  
;              A description of special aspects of the ensemble structure
               generated from atoms with various alternative IDs.
;

   #
   _item.name            "_atom_sites_alt_ens.details"
   _item.category_id     atom_sites_alt_ens
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__atom_sites_alt_ens.id
   _item_description.description  
;              The value of _atom_sites_alt_ens.id must uniquely identify a
               record in the ATOM_SITES_ALT_ENS list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_atom_sites_alt_ens.id"      atom_sites_alt_ens  yes  
     "_atom_sites_alt_gen.ens_id"  atom_sites_alt_gen  yes  
   #
   _item_linked.child_name   "_atom_sites_alt_gen.ens_id"
   _item_linked.parent_name  "_atom_sites_alt_ens.id"
   #
   _item_type.code  code
   #
save_
#
save_atom_sites_alt_gen
   _category.description     
;              Data items in the ATOM_SITES_ALT_GEN category record details
               about the interpretation of multiple conformations in the
               structure.
;

   _category.id              atom_sites_alt_gen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_atom_sites_alt_gen.ens_id"  
     "_atom_sites_alt_gen.alt_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _atom_sites_alt_gen.ens_id
    _atom_sites_alt_gen.alt_id
     'Ensemble 1-A'  1
     'Ensemble 1-A'  2
     'Ensemble 1-B'  1
     'Ensemble 1-B'  4
     'Ensemble 2-A'  2
     'Ensemble 2-A'  3
     'Ensemble 2-B'  2
     'Ensemble 2-B'  4
;

   #
save_
#
save__atom_sites_alt_gen.alt_id
   _item_description.description  
;              This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_atom_sites_alt_gen.alt_id"
   _item.mandatory_code  yes
   #
save_
#
save__atom_sites_alt_gen.ens_id
   _item_description.description  
;              This data item is a pointer to _atom_sites_alt_ens.id in the
               ATOM_SITES_ALT_ENS category.
;

   #
   _item.name            "_atom_sites_alt_gen.ens_id"
   _item.mandatory_code  yes
   #
save_
#
save_atom_sites_footnote
   _category.description     
;              Data items in the ATOM_SITES_FOOTNOTE category record detailed
               comments about an atom site or a group of atom sites.
;

   _category.id              atom_sites_footnote
   _category.mandatory_code  no
   #
   _category_key.name  "_atom_sites_footnote.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _atom_sites_footnote.id
    _atom_sites_footnote.text
      1
    ; The inhibitor binds to the enzyme in two alternative
      orientations. The two orientations have been assigned
      alternative IDs *1* and *2*.
    ;
      2
    ; Side chains of these residues adopt alternative
      orientations that correlate with the alternative
      orientations of the inhibitor.
      Side chains with alternative ID *1* and occupancy 0.58
      correlate with inhibitor orientation *1*.
      Side chains with alternative ID *2* and occupancy 0.42
      correlate with inhibitor orientation *2*.
    ;
      3
    ; The positions of these water molecules correlate with
      the alternative orientations of the inhibitor.
      Water molecules with alternative ID *1* and occupancy 0.58
      correlate with inhibitor orientation *1*.
      Water molecules with alternative ID *2* and occupancy 0.42
      correlate with inhibitor orientation *2*.
    ;
      4
    ; Side chains of these residues adopt alternative
      orientations that do not correlate with the alternative
      orientation of the inhibitor.
    ;
      5
    ; The positions of these water molecules correlate with
      alternative orientations of amino-acid side chains that
      do not correlate with alternative orientations of the
      inhibitor.
    ;
;

   #
save_
#
save__atom_sites_footnote.id
   _item_description.description  "              A code that identifies the footnote."
   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_atom_sites_footnote.id"  atom_sites_footnote  yes  
     "_atom_site.footnote_id"   atom_site            no   
   #
   _item_linked.child_name   "_atom_site.footnote_id"
   _item_linked.parent_name  "_atom_sites_footnote.id"
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     a  
     b  
     1  
     2  
   #
save_
#
save__atom_sites_footnote.text
   _item_description.description  
;              The text of the footnote. Footnotes are used to describe
               an atom site or a group of atom sites in the ATOM_SITE list.

               For example, footnotes may be used to indicate atoms for which
               the electron density is very weak, or atoms for which static
               disorder has been modelled.
;

   #
   _item.name            "_atom_sites_footnote.text"
   _item.category_id     atom_sites_footnote
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_atom_type
   _category.description     
;              Data items in the ATOM_TYPE category record details about the
               properties of the atoms that occupy the atom sites, such as the
               atomic scattering factors.
;

   _category.id              atom_type
   _category.mandatory_code  no
   #
   _category_key.name  "_atom_type.symbol"
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    loop_
    _atom_type.symbol
    _atom_type.oxidation_number
    _atom_type.scat_Cromer_Mann_a1
    _atom_type.scat_Cromer_Mann_a2
    _atom_type.scat_Cromer_Mann_a3
    _atom_type.scat_Cromer_Mann_a4
    _atom_type.scat_Cromer_Mann_b1
    _atom_type.scat_Cromer_Mann_b2
    _atom_type.scat_Cromer_Mann_b3
    _atom_type.scat_Cromer_Mann_b4
    _atom_type.scat_Cromer_Mann_c
      C   0   2.31000   1.58860   1.02000   0.865000
             20.8439    0.568700 10.2075   51.6512      0.21560
      N   0  12.2126    3.13220   2.01250   1.166300
              0.005700  9.893300 28.9975    0.582600  -11.529
      O   0   3.04850   2.28680   1.54630   0.867000
             13.2771    5.70110   0.323900 32.9089      0.250800
      S   0   6.90530   5.20340   1.58630   1.43790
              1.46790  22.2151   56.1720    0.253600    0.866900
      CL -1  18.2915    7.20840   6.53370   2.33860
              0.006600  1.17170  19.5424   60.4486    -16.378
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    loop_
    _atom_type.symbol
    _atom_type.oxidation_number
    _atom_type.number_in_cell
    _atom_type.scat_dispersion_real
    _atom_type.scat_dispersion_imag
    _atom_type.scat_source
     C  0  72  .017  .009  International_Tables_Vol_IV_Table_2.2B
     H  0  100  0     0    International_Tables_Vol_IV_Table_2.2B
     O  0  12  .047  .032  International_Tables_Vol_IV_Table_2.2B
     N  0  4   .029  .018  International_Tables_Vol_IV_Table_2.2B
;
  
   #
save_
#
save__atom_type.analytical_mass_percent
   _item_description.description  "              Mass percentage of this atom type derived from chemical analysis."
   #
   _item.name            "_atom_type.analytical_mass_percent"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_analytical_mass_%"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.description
   _item_description.description  
;              A description of the atom(s) designated by this atom type. In
               most cases, this is the element name and oxidation state of
               a single atom species. For disordered or nonstoichiometric
               structures it will describe a combination of atom species.
;

   #
   _item.name            "_atom_type.description"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_description"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     deuterium      
     0.34Fe+0.66Ni  
   #
save_
#
save__atom_type.number_in_cell
   _item_description.description  "              Total number of atoms of this atom type in the unit cell."
   #
   _item.name            "_atom_type.number_in_cell"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_number_in_cell"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__atom_type.oxidation_number
   _item_description.description  "              Formal oxidation state of this atom type in the structure."
   #
   _item.name            "_atom_type.oxidation_number"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_oxidation_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  0
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      8   8  
      8  -8  
     -8  -8  
   #
   _item_type.code  int
   #
save_
#
save__atom_type.radius_bond
   _item_description.description  
;              The effective intramolecular bonding radius in angstroms
               of this atom type.
;

   #
   _item.name            "_atom_type.radius_bond"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_radius_bond"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     5.0  5.0  
     5.0  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__atom_type.radius_contact
   _item_description.description  
;              The effective intermolecular bonding radius in angstroms
               of this atom type.
;

   #
   _item.name            "_atom_type.radius_contact"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_radius_contact"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     5.0  5.0  
     5.0  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__atom_type.scat_Cromer_Mann_a1
   _item_description.description  
;              The Cromer-Mann scattering-factor coefficient a1 used to
               calculate the scattering factors for this atom type.

               Ref: International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.scat_Cromer_Mann_a1"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_Cromer_Mann_a1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_Cromer_Mann_a2
   _item_description.description  
;              The Cromer-Mann scattering-factor coefficient a2 used to
               calculate the scattering factors for this atom type.

               Ref: International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.scat_Cromer_Mann_a2"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_Cromer_Mann_a2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_Cromer_Mann_a3
   _item_description.description  
;              The Cromer-Mann scattering-factor coefficient a3 used to
               calculate the scattering factors for this atom type.

               Ref: International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.scat_Cromer_Mann_a3"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_Cromer_Mann_a3"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_Cromer_Mann_a4
   _item_description.description  
;              The Cromer-Mann scattering-factor coefficient a4 used to
               calculate the scattering factors for this atom type.

               Ref: International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.scat_Cromer_Mann_a4"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_Cromer_Mann_a4"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_Cromer_Mann_b1
   _item_description.description  
;              The Cromer-Mann scattering-factor coefficient b1 used to
               calculate the scattering factors for this atom type.

               Ref: International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.scat_Cromer_Mann_b1"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_Cromer_Mann_b1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_Cromer_Mann_b2
   _item_description.description  
;              The Cromer-Mann scattering-factor coefficient b2 used to
               calculate the scattering factors for this atom type.

               Ref: International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.scat_Cromer_Mann_b2"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_Cromer_Mann_b2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_Cromer_Mann_b3
   _item_description.description  
;              The Cromer-Mann scattering-factor coefficient b3 used to
               calculate the scattering factors for this atom type.

               Ref: International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.scat_Cromer_Mann_b3"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_Cromer_Mann_b3"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_Cromer_Mann_b4
   _item_description.description  
;              The Cromer-Mann scattering-factor coefficient b4 used to
               calculate the scattering factors for this atom type.

               Ref: International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.scat_Cromer_Mann_b4"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_Cromer_Mann_b4"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_Cromer_Mann_c
   _item_description.description  
;              The Cromer-Mann scattering-factor coefficient c used to
               calculate the scattering factors for this atom type.

               Ref: International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.scat_Cromer_Mann_c"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_Cromer_Mann_c"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_dispersion_imag
   _item_description.description  
;              The imaginary component of the anomalous-dispersion
               scattering factor, f'', in electrons for this atom type and
               the radiation identified by _diffrn_radiation_wavelength.id.
;

   #
   _item.name            "_atom_type.scat_dispersion_imag"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_dispersion_imag"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_atom_type.scat_dispersion_real"
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_dispersion_real
   _item_description.description  
;              The real component of the anomalous-dispersion
               scattering factor, f', in electrons for this atom type and
               the radiation identified by _diffrn_radiation_wavelength.id.
;

   #
   _item.name            "_atom_type.scat_dispersion_real"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_dispersion_real"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_atom_type.scat_dispersion_imag"
   #
   _item_type.code  float
   #
save_
#
save__atom_type.scat_length_neutron
   _item_description.description  
;              The bound coherent scattering length in femtometres for the
               atom type at the isotopic composition used for the diffraction
               experiment.
;

   #
   _item.name            "_atom_type.scat_length_neutron"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_length_neutron"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_units.code  femtometres
   #
save_
#
save__atom_type.scat_source
   _item_description.description  
;              Reference to the source of the scattering factors or scattering
               lengths used for this atom type.
;

   #
   _item.name            "_atom_type.scat_source"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_source"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "International Tables Vol. IV Table 2.4.6B"
   #
save_
#
save__atom_type.scat_versus_stol_list
   _item_description.description  
;              A table of scattering factors as a function of sin theta over
               lambda. This table should be well commented to indicate the
               items present. Regularly formatted lists are strongly
               recommended.
;

   #
   _item.name            "_atom_type.scat_versus_stol_list"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_atom_type_scat_versus_stol_list"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__atom_type.symbol
   _item_description.description  
;              The code used to identify the atom species (singular or plural)
               representing this atom type. Normally this code is the element
               symbol. The code may be composed of any character except
               an underscore with the additional proviso that digits designate
               an oxidation state and must be followed by a + or - character.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_atom_type.symbol"                 atom_type            yes  
     "_atom_site.type_symbol"            atom_site            yes  
     "_atom_site_anisotrop.type_symbol"  atom_site_anisotrop  yes  
     "_chemical_conn_atom.type_symbol"   chemical_conn_atom   yes  
   #
   _item_aliases.alias_name  "_atom_type_symbol"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_atom_site.type_symbol"            "_atom_type.symbol"  
     "_atom_site_anisotrop.type_symbol"  "_atom_type.symbol"  
     "_chemical_conn_atom.type_symbol"   "_atom_type.symbol"  
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     C       
     Cu2+    
     H(SDS)  
     dummy   
     FeNi    
   #
save_
#
save_audit
   _category.description     
;              Data items in the AUDIT category record details about the
               creation and subsequent updating of the data block.

               Note that these items apply only to the creation and updating of
               the data block, and should not be confused with the data items
               in the JOURNAL category that record different stages in the
               publication of the material in the data block.
;

   _category.id              audit
   _category.mandatory_code  no
   #
   _category_key.name  "_audit.revision_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    _audit.revision_id                   1
    _audit.creation_date                '1992-12-08'

    _audit.creation_method
    ; Created by hand from PDB entry 5HVP, from the J. Biol.
      Chem. paper describing this structure and from
      laboratory records
    ;

    _audit.update_record
    ; 1992-12-09  adjusted to reflect comments from B. McKeever
      1992-12-10  adjusted to reflect comments from H. Berman
      1992-12-12  adjusted to reflect comments from K. Watenpaugh
    ;
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    _audit.revision_id                   2
    _audit.creation_date               1991-03-20
    _audit.creation_method     from_xtal_archive_file_using_CIFIO
    _audit.update_record
    ; 1991-04-09  text and data added by Tony Willis.
      1991-04-15  rec'd by co-editor as manuscript HL0007.
      1991-04-17  adjustments based on first referee report.
      1991-04-18  adjustments based on second referee report.
    ;
;
  
   #
save_
#
save__audit.creation_date
   _item_description.description  
;              A date that the data block was created. The date format is
               yyyy-mm-dd.
;

   #
   _item.name            "_audit.creation_date"
   _item.category_id     audit
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_creation_date"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  1990-07-12
   #
save_
#
save__audit.creation_method
   _item_description.description  "              A description of how data were entered into the data block."
   #
   _item.name            "_audit.creation_method"
   _item.category_id     audit
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_creation_method"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "spawned by the program QBEE"
   #
save_
#
save__audit.revision_id
   _item_description.description  
;              The value of _audit.revision_id must uniquely identify a record
               in the AUDIT list.
;

   #
   _item.name            "_audit.revision_id"
   _item.category_id     audit
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  rev1
   #
save_
#
save__audit.update_record
   _item_description.description  
;              A record of any changes to the data block. The update format is
               a date (yyyy-mm-dd) followed by a description of the changes.
               The latest update entry is added to the bottom of this record.
;

   #
   _item.name            "_audit.update_record"
   _item.category_id     audit
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_update_record"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "1990-07-15   Updated by the Co-editor"
   #
save_
#
save_audit_author
   _category.description     
;              Data items in the AUDIT_AUTHOR category record details about
               the author(s) of the data block.
;

   _category.id              audit_author
   _category.mandatory_code  no
   #
   _category_key.name  "_audit_author.pdbx_ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _audit_author.pdbx_ordinal
    _audit_author.name
    _audit_author.address
     1
     'Fitzgerald, Paula M.D.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
     2
     'McKeever, Brian M.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
     3
     'Van Middlesworth, J.F.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
     4
     'Springer, James P.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
;

   #
save_
#
save__audit_author.address
   _item_description.description  
;              The address of an author of this data block. If there are
               multiple authors, _audit_author.address is looped with
               _audit_author.name.
;

   #
   _item.name            "_audit_author.address"
   _item.category_id     audit_author
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_author_address"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Department
                                  Institute
                                  Street
                                  City and postcode
                                  COUNTRY
;

   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_audit_author.address"
   #
save_
#
save__audit_author.name
   _item_description.description  
;              The name of an author of this data block. If there are multiple
               authors, _audit_author.name is looped with _audit_author.address.
               The family name(s), followed by a comma and including any
               dynastic components, precedes the first name(s) or initial(s).
;

   #
   _item.name            "_audit_author.name"
   _item.category_id     audit_author
   _item.mandatory_code  yes
   #
   _pdbx_item.name            "_audit_author.name"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_type.name  "_audit_author.name"
   _pdbx_item_type.code  author
   #
   _pdbx_item_description.name         "_audit_author.name"
   _pdbx_item_description.description  "List people responsible for the contents of this entry. Hyphens, apostrophes and blank spaces are allowed in the last names. Special characters and character modifiers should not be used."
   #
   _item_aliases.alias_name  "_audit_author_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Bleary, Percival R."  
     "O'Neil, F.K."  
     "Van den Bossche, G."  
     "Yang, D.-L."  
     "Simonov, Yu.A"  
   #
   _pdbx_item_examples.name    "_audit_author.name"
   _pdbx_item_examples.case    "Jones, T.J."
   _pdbx_item_examples.detail  .
   #
save_
#
save_audit_conform
   _category.description     
;              Data items in the AUDIT_CONFORM category describe the
               dictionary versions against which the data names appearing in
               the current data block are conformant.
;

   _category.id              audit_conform
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_audit_conform.dict_name"  
     "_audit_conform.dict_version"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
   #
   _category_examples.detail  
;
    Example 1 - any file conforming to the current CIF core dictionary.
;

   _category_examples.case    
;
    _audit_conform.dict_name         cif_core.dic
    _audit_conform.dict_version      2.3.1
    _audit_conform.dict_location
                         ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic
;

   #
save_
#
save__audit_conform.dict_location
   _item_description.description  
;              A file name or uniform resource locator (URL) for the
               dictionary to which the current data block conforms.
;

   #
   _item.name            "_audit_conform.dict_location"
   _item.category_id     audit_conform
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_conform_dict_location"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__audit_conform.dict_name
   _item_description.description  
;              The string identifying the highest-level dictionary defining
               data names used in this file.
;

   #
   _item.name            "_audit_conform.dict_name"
   _item.category_id     audit_conform
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_audit_conform_dict_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__audit_conform.dict_version
   _item_description.description  
;              The version number of the dictionary to which the current
               data block conforms.
;

   #
   _item.name            "_audit_conform.dict_version"
   _item.category_id     audit_conform
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_audit_conform_dict_version"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save_audit_contact_author
   _category.description     
;              Data items in the AUDIT_CONTACT_AUTHOR category record details
               about the name and address of the author to be contacted
               concerning the content of this data block.
;

   _category.id              audit_contact_author
   _category.mandatory_code  no
   #
   _category_key.name  "_audit_contact_author.name"
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    _audit_contact_author.name    'Fitzgerald, Paula M.D.'
    _audit_contact_author.address
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      PO Box 2000, Ry80M203
      Rahway, New Jersey 07065
      USA
    ;
    _audit_contact_author.phone   '1(908)5945510'
    _audit_contact_author.fax     '1(908)5946645'
    _audit_contact_author.email   'paula_fitzgerald@merck.com'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  audit_contact_author
   #
save_
#
save__audit_contact_author.address
   _item_description.description  
;              The mailing address of the author of the data block to whom
               correspondence should be addressed.
;

   #
   _item.name            "_audit_contact_author.address"
   _item.category_id     audit_contact_author
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_contact_author_address"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Department
                                  Institute
                                  Street
                                  City and postcode
                                  COUNTRY
;

   #
save_
#
save__audit_contact_author.email
   _item_description.description  
;              The electronic mail address of the author of the data block to
               whom correspondence should be addressed, in a form recognizable
               to international networks. The format of e-mail
               addresses is given in Section 3.4, Address Specification, of
               Internet Message Format, RFC 2822, P. Resnick (Editor),
               Network Standards Group, April 2001.
;

   #
   _item.name            "_audit_contact_author.email"
   _item.category_id     audit_contact_author
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_contact_author_email"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     name@host.domain.country  
     bm@iucr.org               
   #
save_
#
save__audit_contact_author.fax
   _item_description.description  
;              The facsimile telephone number of the author of the data
               block to whom correspondence should be addressed.

               The recommended style starts with the international dialing
               prefix, followed by the area code in parentheses, followed by the
               local number with no spaces.
;

   #
   _item.name            "_audit_contact_author.fax"
   _item.category_id     audit_contact_author
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_contact_author_fax"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     12(34)9477334  
     12()349477334  
   #
save_
#
save__audit_contact_author.name
   _item_description.description  
;              The name of the author of the data block to whom correspondence
               should be addressed.

               The family name(s), followed by a comma and including any
               dynastic components, precedes the first name(s) or initial(s).
;

   #
   _item.name            "_audit_contact_author.name"
   _item.category_id     audit_contact_author
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_audit_contact_author_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Bleary, Percival R."  
     "O'Neil, F.K."  
     "Van den Bossche, G."  
     "Yang, D.-L."  
     "Simonov, Yu.A"  
   #
save_
#
save__audit_contact_author.phone
   _item_description.description  
;              The telephone number of the author of the data block to whom
               correspondence should be addressed.

               The recommended style starts with the international dialing
               prefix, followed by the area code in parentheses, followed by the
               local number and any extension number prefixed by 'x',
               with no spaces.
;

   #
   _item.name            "_audit_contact_author.phone"
   _item.category_id     audit_contact_author
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_contact_author_phone"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     12(34)9477330       
     12()349477330       
     12(34)9477330x5543  
   #
save_
#
save_cell
   _category.description     
;              Data items in the CELL category record details about the
               crystallographic cell parameters.
;

   _category.id              cell
   _category.mandatory_code  no
   #
   _category_key.name  "_cell.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     cell_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    _cell.entry_id                         '5HVP'
    _cell.length_a                         58.39
    _cell.length_a_esd                      0.05
    _cell.length_b                         86.70
    _cell.length_b_esd                      0.12
    _cell.length_c                         46.27
    _cell.length_c_esd                      0.06
    _cell.angle_alpha                      90.00
    _cell.angle_beta                       90.00
    _cell.angle_gamma                      90.00
    _cell.volume                           234237
    _cell.details
    ; The cell parameters were refined every twenty frames during
      data integration. The cell lengths given are the mean of
      55 such refinements; the esds given are the root mean
      square deviations of these 55 observations from that mean.
    ;
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    _cell.entry_id                      '1TOZ'
    _cell.length_a                      5.959
    _cell.length_a_esd                  0.001
    _cell.length_b                     14.956
    _cell.length_b_esd                  0.001
    _cell.length_c                     19.737
    _cell.length_c_esd                  0.003
    _cell.angle_alpha                  90.0
    _cell.angle_beta                   90.0
    _cell.angle_gamma                  90.0
    _cell.volume                       1759.0
    _cell.volume_esd                      0.3
;
  
   #
save_
#
save__cell.angle_alpha
   _item_description.description  "              Unit-cell angle alpha of the reported structure in degrees."
   #
   _item.name            "_cell.angle_alpha"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_angle_alpha"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_cell.angle_beta"  
     "_cell.angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_cell.angle_alpha_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__cell.angle_alpha_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _cell.angle_alpha.
;

   #
   _item.name            "_cell.angle_alpha_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_cell.angle_beta_esd"  
     "_cell.angle_gamma_esd"  
   #
   _item_related.related_name   "_cell.angle_alpha"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_angle_esd
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__cell.angle_beta
   _item_description.description  "              Unit-cell angle beta of the reported structure in degrees."
   #
   _item.name            "_cell.angle_beta"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_angle_beta"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_cell.angle_alpha"  
     "_cell.angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_cell.angle_beta_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__cell.angle_beta_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _cell.angle_beta.
;

   #
   _item.name            "_cell.angle_beta_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_cell.angle_alpha_esd"  
     "_cell.angle_gamma_esd"  
   #
   _item_related.related_name   "_cell.angle_beta"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_angle_esd
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__cell.angle_gamma
   _item_description.description  "              Unit-cell angle gamma of the reported structure in degrees."
   #
   _item.name            "_cell.angle_gamma"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_angle_gamma"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_cell.angle_alpha"  
     "_cell.angle_beta"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_cell.angle_gamma_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__cell.angle_gamma_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _cell.angle_gamma.
;

   #
   _item.name            "_cell.angle_gamma_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_cell.angle_alpha_esd"  
     "_cell.angle_beta_esd"  
   #
   _item_related.related_name   "_cell.angle_gamma"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_angle_esd
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__cell.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_cell.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__cell.details
   _item_description.description  
;              A description of special aspects of the cell choice, noting
               possible alternative settings.
;

   #
   _item.name            "_cell.details"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_special_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     pseudo-orthorhombic  
     "standard setting from 45 deg rotation around c"  
   #
save_
#
save__cell.formula_units_Z
   _item_description.description  
;              The number of the formula units in the unit cell as specified
               by _chemical_formula.structural, _chemical_formula.moiety or
               _chemical_formula.sum.
;

   #
   _item.name            "_cell.formula_units_Z"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_formula_units_Z"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__cell.length_a
   _item_description.description  
;              Unit-cell length a corresponding to the structure reported in
              angstroms.
;

   #
   _item.name            "_cell.length_a"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_length_a"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_cell.length_b"  
     "_cell.length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_cell.length_a_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__cell.length_a_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _cell.length_a.
;

   #
   _item.name            "_cell.length_a_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_cell.length_b_esd"  
     "_cell.length_c_esd"  
   #
   _item_related.related_name   "_cell.length_a"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_length_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__cell.length_b
   _item_description.description  
;              Unit-cell length b corresponding to the structure reported in
               angstroms.
;

   #
   _item.name            "_cell.length_b"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_length_b"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_cell.length_a"  
     "_cell.length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_cell.length_b_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__cell.length_b_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _cell.length_b.
;

   #
   _item.name            "_cell.length_b_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_cell.length_a_esd"  
     "_cell.length_c_esd"  
   #
   _item_related.related_name   "_cell.length_b"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_length_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__cell.length_c
   _item_description.description  
;              Unit-cell length c corresponding to the structure reported in
              angstroms.
;

   #
   _item.name            "_cell.length_c"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_length_c"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_cell.length_a"  
     "_cell.length_b"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_cell.length_c_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__cell.length_c_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _cell.length_c.
;

   #
   _item.name            "_cell.length_c_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_cell.length_a_esd"  
     "_cell.length_b_esd"  
   #
   _item_related.related_name   "_cell.length_c"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_length_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__cell.volume
   _item_description.description  
;              Cell volume V in angstroms cubed.

               V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~
                          + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^

               a     = _cell.length_a
               b     = _cell.length_b
               c     = _cell.length_c
               alpha = _cell.angle_alpha
               beta  = _cell.angle_beta
               gamma = _cell.angle_gamma
;

   #
   _item.name            "_cell.volume"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_volume"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_cell.volume_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_cubed
   #
save_
#
save__cell.volume_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _cell.volume.
;

   #
   _item.name            "_cell.volume_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_related.related_name   "_cell.volume"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_cubed
   #
save_
#
save__cell.Z_PDB
   _item_description.description  
;              The number of the polymeric chains in a unit cell. In the case
               of heteropolymers, Z is the number of occurrences of the most
               populous chain.

               This data item is provided for compatibility with the original
               Protein Data Bank format, and only for that purpose.
;

   #
   _item.name            "_cell.Z_PDB"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save_cell_measurement
   _category.description     
;              Data items in the CELL_MEASUREMENT category record details
               about the measurement of the crystallographic cell parameters.
;

   _category.id              cell_measurement
   _category.mandatory_code  no
   #
   _category_key.name  "_cell_measurement.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     cell_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    _cell_measurement.entry_id             '5HVP'
    _cell_measurement.temp                 293
    _cell_measurement.temp_esd             3
    _cell_measurement.theta_min            11
    _cell_measurement.theta_max            31
    _cell_measurement.wavelength           1.54
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    _cell_measurement.entry_id             '1TOZ'
    _cell_measurement.temp                 293
    _cell_measurement.reflns_used          25
    _cell_measurement.theta_min            25
    _cell_measurement.theta_max            31
;
  
   #
save_
#
save__cell_measurement.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_cell_measurement.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__cell_measurement.pressure
   _item_description.description  
;              The pressure in kilopascals at which the unit-cell parameters
               were measured (not the pressure at which the sample was
               synthesized).
;

   #
   _item.name            "_cell_measurement.pressure"
   _item.category_id     cell_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_measurement_pressure"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_cell_measurement.pressure_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  kilopascals
   #
save_
#
save__cell_measurement.pressure_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _cell_measurement.pressure.
;

   #
   _item.name            "_cell_measurement.pressure_esd"
   _item.category_id     cell_measurement
   _item.mandatory_code  no
   #
   _item_related.related_name   "_cell_measurement.pressure"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  kilopascals
   #
save_
#
save__cell_measurement.radiation
   _item_description.description  
;              Description of the radiation used to measure the unit-cell data.
               See also _cell_measurement.wavelength.
;

   #
   _item.name            "_cell_measurement.radiation"
   _item.category_id     cell_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_measurement_radiation"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     neutron  
     "Cu K\a"  
     synchrotron  
   #
save_
#
save__cell_measurement.reflns_used
   _item_description.description  
;              The total number of reflections used to determine the unit cell.
               These reflections may be specified as CELL_MEASUREMENT_REFLN
               data items.
;

   #
   _item.name            "_cell_measurement.reflns_used"
   _item.category_id     cell_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_measurement_reflns_used"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__cell_measurement.temp
   _item_description.description  
;              The temperature in kelvins at which the unit-cell parameters
               were measured (not the temperature of synthesis).
;

   #
   _item.name            "_cell_measurement.temp"
   _item.category_id     cell_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_measurement_temperature"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_cell_measurement.temp_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  kelvins
   #
save_
#
save__cell_measurement.temp_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _cell_measurement.temp.
;

   #
   _item.name            "_cell_measurement.temp_esd"
   _item.category_id     cell_measurement
   _item.mandatory_code  no
   #
   _item_related.related_name   "_cell_measurement.temp"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
save_
#
save__cell_measurement.theta_max
   _item_description.description  
;              The maximum theta angle of reflections used to measure
               the unit cell in degrees.
;

   #
   _item.name            "_cell_measurement.theta_max"
   _item.category_id     cell_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_measurement_theta_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     90.0  90.0  
     90.0   0.0  
      0.0   0.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__cell_measurement.theta_min
   _item_description.description  
;              The minimum theta angle of reflections used to measure
               the unit cell in degrees.
;

   #
   _item.name            "_cell_measurement.theta_min"
   _item.category_id     cell_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_measurement_theta_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     90.0  90.0  
     90.0   0.0  
      0.0   0.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__cell_measurement.wavelength
   _item_description.description  
;              The wavelength in angstroms of the radiation used to measure
               the unit cell. If this is not specified, the wavelength is
               assumed to be that specified in the category
               DIFFRN_RADIATION_WAVELENGTH.
;

   #
   _item.name            "_cell_measurement.wavelength"
   _item.category_id     cell_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_measurement_wavelength"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_cell_measurement_refln
   _category.description     
;              Data items in the CELL_MEASUREMENT_REFLN category record
               details about the reflections used to determine the
               crystallographic cell parameters.

               The CELL_MEASUREMENT_REFLN data items would in general be used
               only for diffractometer data.
;

   _category.id              cell_measurement_refln
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_cell_measurement_refln.index_h"  
     "_cell_measurement_refln.index_k"  
     "_cell_measurement_refln.index_l"  
   #
   loop_
   _category_group.id
     inclusive_group  
     cell_group       
   #
   _category_examples.detail  
;
    Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room
                temperature (unpublished).
;

   _category_examples.case    
;
    loop_
    _cell_measurement_refln.index_h
    _cell_measurement_refln.index_k
    _cell_measurement_refln.index_l
    _cell_measurement_refln.theta
       -2    4    1          8.67
        0    3    2          9.45
        3    0    2          9.46
       -3    4    1          8.93
       -2    1   -2          7.53
       10    0    0         23.77
        0   10    0         23.78
       -5    4    1         11.14
      # - - - - data truncated for brevity - - - -
;

   #
save_
#
save__cell_measurement_refln.index_h
   _item_description.description  
;              Miller index h of a reflection used for measurement of the unit
               cell.
;

   #
   _item.name            "_cell_measurement_refln.index_h"
   _item.category_id     cell_measurement_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_cell_measurement_refln_index_h"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_cell_measurement_refln.index_k"  
     "_cell_measurement_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__cell_measurement_refln.index_k
   _item_description.description  
;              Miller index k of a reflection used for measurement of the unit
               cell.
;

   #
   _item.name            "_cell_measurement_refln.index_k"
   _item.category_id     cell_measurement_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_cell_measurement_refln_index_k"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_cell_measurement_refln.index_h"  
     "_cell_measurement_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__cell_measurement_refln.index_l
   _item_description.description  
;              Miller index l of a reflection used for measurement of the unit
               cell.
;

   #
   _item.name            "_cell_measurement_refln.index_l"
   _item.category_id     cell_measurement_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_cell_measurement_refln_index_l"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_cell_measurement_refln.index_h"  
     "_cell_measurement_refln.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__cell_measurement_refln.theta
   _item_description.description  
;              Theta angle for a reflection used for measurement of
               the unit cell in degrees.
;

   #
   _item.name            "_cell_measurement_refln.theta"
   _item.category_id     cell_measurement_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_cell_measurement_refln_theta"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     90.0  90.0  
     90.0   0.0  
      0.0   0.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save_chem_comp
   _category.description     
;              Data items in the CHEM_COMP category give details about each
               of the chemical components from which the relevant chemical
               structures can be constructed, such as name, mass or charge.

               The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND,
               CHEM_COMP_ANGLE etc. describe the detailed geometry of these
               chemical components.
;

   _category.id              chem_comp
   _category.mandatory_code  no
   #
   _category_key.name  "_chem_comp.id"
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp.id
    _chem_comp.model_source
    _chem_comp.name
      phe  '1987 Protin/Prolsq Ideals file' phenylalanine
      val  '1987 Protin/Prolsq Ideals file' alanine
    # - - - - data truncated for brevity - - - -
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  chem_comp
   #
save_
#
save__chem_comp.formula
   _item_description.description  
;              The formula for the chemical component. Formulae are written
               according to the following rules:

               (1) Only recognized element symbols may be used.

               (2) Each element symbol is followed by a 'count' number. A count
                  of '1' may be omitted.

               (3) A space or parenthesis must separate each cluster of
                  (element symbol + count), but in general parentheses are
                  not used.

               (4) The order of elements depends on whether carbon is
                  present or not. If carbon is present, the order should be:
                  C, then H, then the other elements in alphabetical order
                  of their symbol. If carbon is not present, the elements
                  are listed purely in alphabetic order of their symbol. This
                  is the 'Hill' system used by Chemical Abstracts.
;

   #
   _item.name            "_chem_comp.formula"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "C18 H19 N7 O8 S"
   #
save_
#
save__chem_comp.formula_weight
   _item_description.description  "              Formula mass in daltons of the chemical component."
   #
   _item.name            "_chem_comp.formula_weight"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save__chem_comp.id
   _item_description.description  
;              The value of _chem_comp.id must uniquely identify each item in
               the CHEM_COMP list.

               For protein polymer entities, this is the three-letter code for
               the amino acid.

               For nucleic acid polymer entities, this is the one-letter code
               for the base.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_comp.id"                            chem_comp             yes  
     "_atom_site.label_comp_id"                 atom_site             yes  
     "_chem_comp_atom.comp_id"                  chem_comp_atom        yes  
     "_chem_comp_angle.comp_id"                 chem_comp_angle       yes  
     "_chem_comp_bond.comp_id"                  chem_comp_bond        yes  
     "_chem_comp_chir.comp_id"                  chem_comp_chir        yes  
     "_chem_comp_chir_atom.comp_id"             chem_comp_chir_atom   yes  
     "_chem_comp_plane.comp_id"                 chem_comp_plane       yes  
     "_chem_comp_plane_atom.comp_id"            chem_comp_plane_atom  yes  
     "_chem_comp_tor.comp_id"                   chem_comp_tor         yes  
     "_chem_comp_tor_value.comp_id"             chem_comp_tor_value   yes  
     "_entity_poly_seq.mon_id"                  entity_poly_seq       yes  
     "_geom_angle.atom_site_label_comp_id_1"    geom_angle            no   
     "_geom_angle.atom_site_label_comp_id_2"    geom_angle            no   
     "_geom_angle.atom_site_label_comp_id_3"    geom_angle            no   
     "_geom_bond.atom_site_label_comp_id_1"     geom_bond             no   
     "_geom_bond.atom_site_label_comp_id_2"     geom_bond             no   
     "_geom_contact.atom_site_label_comp_id_1"  geom_contact          no   
     "_geom_contact.atom_site_label_comp_id_2"  geom_contact          no   
     "_geom_hbond.atom_site_label_comp_id_A"    geom_hbond            no   
     "_geom_hbond.atom_site_label_comp_id_D"    geom_hbond            no   
     "_geom_hbond.atom_site_label_comp_id_H"    geom_hbond            no   
     "_geom_torsion.atom_site_label_comp_id_1"  geom_torsion          no   
     "_geom_torsion.atom_site_label_comp_id_2"  geom_torsion          no   
     "_geom_torsion.atom_site_label_comp_id_3"  geom_torsion          no   
     "_geom_torsion.atom_site_label_comp_id_4"  geom_torsion          no   
     "_struct_conf.beg_label_comp_id"           struct_conf           yes  
     "_struct_conf.end_label_comp_id"           struct_conf           yes  
     "_struct_conn.ptnr1_label_comp_id"         struct_conn           yes  
     "_struct_conn.ptnr2_label_comp_id"         struct_conn           yes  
     "_struct_mon_nucl.label_comp_id"           struct_mon_nucl       yes  
     "_struct_mon_prot.label_comp_id"           struct_mon_prot       yes  
     "_struct_mon_prot_cis.label_comp_id"       struct_mon_prot_cis   yes  
     "_struct_ref_seq_dif.mon_id"               struct_ref_seq_dif    no   
     "_struct_sheet_range.beg_label_comp_id"    struct_sheet_range    yes  
     "_struct_sheet_range.end_label_comp_id"    struct_sheet_range    yes  
     "_struct_site_gen.label_comp_id"           struct_site_gen       yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_atom_site.label_comp_id"                 "_chem_comp.id"  
     "_chem_comp_atom.comp_id"                  "_chem_comp.id"  
     "_chem_comp_chir.comp_id"                  "_chem_comp.id"  
     "_chem_comp_chir_atom.comp_id"             "_chem_comp.id"  
     "_chem_comp_plane.comp_id"                 "_chem_comp.id"  
     "_chem_comp_plane_atom.comp_id"            "_chem_comp.id"  
     "_entity_poly_seq.mon_id"                  "_chem_comp.id"  
     "_chem_comp_angle.comp_id"                 "_chem_comp.id"  
     "_chem_comp_bond.comp_id"                  "_chem_comp.id"  
     "_chem_comp_tor.comp_id"                   "_chem_comp.id"  
     "_chem_comp_tor_value.comp_id"             "_chem_comp.id"  
     "_geom_angle.atom_site_label_comp_id_1"    "_atom_site.label_comp_id"  
     "_geom_angle.atom_site_label_comp_id_2"    "_atom_site.label_comp_id"  
     "_geom_angle.atom_site_label_comp_id_3"    "_atom_site.label_comp_id"  
     "_geom_bond.atom_site_label_comp_id_1"     "_atom_site.label_comp_id"  
     "_geom_bond.atom_site_label_comp_id_2"     "_atom_site.label_comp_id"  
     "_geom_contact.atom_site_label_comp_id_1"  "_atom_site.label_comp_id"  
     "_geom_contact.atom_site_label_comp_id_2"  "_atom_site.label_comp_id"  
     "_geom_hbond.atom_site_label_comp_id_A"    "_atom_site.label_comp_id"  
     "_geom_hbond.atom_site_label_comp_id_D"    "_atom_site.label_comp_id"  
     "_geom_hbond.atom_site_label_comp_id_H"    "_atom_site.label_comp_id"  
     "_geom_torsion.atom_site_label_comp_id_1"  "_atom_site.label_comp_id"  
     "_geom_torsion.atom_site_label_comp_id_2"  "_atom_site.label_comp_id"  
     "_geom_torsion.atom_site_label_comp_id_3"  "_atom_site.label_comp_id"  
     "_geom_torsion.atom_site_label_comp_id_4"  "_atom_site.label_comp_id"  
     "_struct_conf.beg_label_comp_id"           "_atom_site.label_comp_id"  
     "_struct_conf.end_label_comp_id"           "_atom_site.label_comp_id"  
     "_struct_conn.ptnr1_label_comp_id"         "_atom_site.label_comp_id"  
     "_struct_conn.ptnr2_label_comp_id"         "_atom_site.label_comp_id"  
     "_struct_mon_nucl.label_comp_id"           "_atom_site.label_comp_id"  
     "_struct_mon_prot.label_comp_id"           "_atom_site.label_comp_id"  
     "_struct_mon_prot_cis.label_comp_id"       "_atom_site.label_comp_id"  
     "_struct_ref_seq_dif.mon_id"               "_entity_poly_seq.mon_id"  
     "_struct_sheet_range.beg_label_comp_id"    "_atom_site.label_comp_id"  
     "_struct_sheet_range.end_label_comp_id"    "_atom_site.label_comp_id"  
     "_struct_site_gen.label_comp_id"           "_atom_site.label_comp_id"  
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     ALA  
     VAL  
     DG   
     C    
   #
save_
#
save__chem_comp.model_details
   _item_description.description  
;              A description of special aspects of the generation of the
               coordinates for the model of the component.
;

   #
   _item.name            "_chem_comp.model_details"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "geometry idealized but not minimized"
   #
save_
#
save__chem_comp.model_erf
   _item_description.description  
;              A pointer to an external reference file from which the atomic
               description of the component is taken.
;

   #
   _item.name            "_chem_comp.model_erf"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__chem_comp.model_source
   _item_description.description  "              The source of the coordinates for the model of the component."
   #
   _item.name            "_chem_comp.model_source"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "CSD entry ABCDEF"  
     "built using Quanta/Charmm"  
   #
save_
#
save__chem_comp.mon_nstd_class
   _item_description.description  
;              A description of the class of a nonstandard monomer if the
               nonstandard monomer represents a modification of a
               standard monomer.
;

   #
   _item.name            "_chem_comp.mon_nstd_class"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "iodinated base"  
     "phosphorylated amino acid"  
     "brominated base"  
     "modified amino acid"  
     "glycosylated amino acid"  
   #
save_
#
save__chem_comp.mon_nstd_details
   _item_description.description  "              A description of special details of a nonstandard monomer."
   #
   _item.name            "_chem_comp.mon_nstd_details"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__chem_comp.mon_nstd_flag
   _item_description.description  
;              'yes' indicates that this is a 'standard' monomer, 'no'
               indicates that it is 'nonstandard'. Nonstandard monomers
               should be described in more detail using the
               _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and
               _chem_comp.mon_nstd_details data items.
;

   #
   _item.name            "_chem_comp.mon_nstd_flag"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  no
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "the monomer is nonstandard"  
     n    'abbreviation for "no"'  
     yes  "the monomer is standard"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__chem_comp.mon_nstd_parent
   _item_description.description  
;              The name of the parent monomer of the nonstandard monomer,
               if the nonstandard monomer represents a modification of a
               standard monomer.
;

   #
   _item.name            "_chem_comp.mon_nstd_parent"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     tyrosine  
     cytosine  
   #
save_
#
save__chem_comp.mon_nstd_parent_comp_id
   _item_description.description  
;              The identifier for the parent component of the nonstandard
               component. May be be a comma separated list if this component
               is derived from multiple components.

               Items in this indirectly point to _chem_comp.id in
               the CHEM_COMP category.
;

   #
   _item.name            "_chem_comp.mon_nstd_parent_comp_id"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
save_
#
save__chem_comp.name
   _item_description.description  "              The full name of the component."
   #
   _item.name            "_chem_comp.name"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     alanine   
     valine    
     adenine   
     cytosine  
   #
save_
#
save__chem_comp.number_atoms_all
   _item_description.description  "              The total number of atoms in the component."
   #
   _item.name            "_chem_comp.number_atoms_all"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__chem_comp.number_atoms_nh
   _item_description.description  "              The number of non-hydrogen atoms in the component."
   #
   _item.name            "_chem_comp.number_atoms_nh"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__chem_comp.one_letter_code
   _item_description.description  
;              For standard polymer components, the one-letter code for
               the component.   For non-standard polymer components, the
               one-letter code for parent component if this exists;
               otherwise, the one-letter code should be given as 'X'.

               Components that derived from multiple parents components
               are described by a sequence of one-letter-codes.
;

   #
   _item.name            "_chem_comp.one_letter_code"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
   _item_examples.detail
     A  "alanine or adenine"  
     B  "ambiguous asparagine/aspartic acid"  
     R  arginine  
     N  asparagine  
     D  "aspartic acid"  
     C  "cysteine or cystine or cytosine"  
     Q  glutamine  
     E  "glutamic acid"  
     Z  "ambiguous glutamine/glutamic acid"  
     G  "glycine or guanine"  
     H  histidine  
     I  isoleucine  
     L  leucine  
     K  lysine  
     M  methionine  
     F  phenylalanine  
     P  proline  
     S  serine  
     T  "threonine or thymine"  
     W  tryptophan  
     Y  tyrosine  
     V  valine  
     U  uracil  
     O  water  
     X  other  
   #
save_
#
save__chem_comp.three_letter_code
   _item_description.description  
;              For standard polymer components, the common three-letter code for
               the component.   Non-standard polymer components and non-polymer
               components are also assigned three-letter-codes.

               For ambiguous polymer components three-letter code should
               be given as 'UNK'.  Ambiguous ions are assigned the code 'UNX'.
               Ambiguous non-polymer components are assigned the code 'UNL'.
;

   #
   _item.name            "_chem_comp.three_letter_code"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  uchar5
   #
   loop_
   _item_examples.case
   _item_examples.detail
     ALA  alanine  
     ARG  arginine  
     ASN  asparagine  
     ASP  "aspartic acid"  
     ASX  "ambiguous asparagine/aspartic acid"  
     CYS  cysteine  
     GLN  glutamine  
     GLU  "glutamic acid"  
     GLY  glycine  
     GLX  "ambiguous glutamine/glutamic acid"  
     HIS  histidine  
     ILE  isoleucine  
     LEU  leucine  
     LYS  lysine  
     MET  methionine  
     PHE  phenylalanine  
     PRO  proline  
     SER  serine  
     THR  threonine  
     TRP  tryptophan  
     TYR  tyrosine  
     VAL  valine  
     1MA  1-methyladenosine  
     5MC  5-methylcytosine  
     OMC  2(prime)-O-methylcytodine  
     1MG  1-methylguanosine  
     2MG  N(2)-methylguanosine  
     M2G  N(2)-dimethylguanosine  
     7MG  7-methylguanosine  
     0MG  2(prime)-O-methylguanosine  
     H2U  dihydrouridine  
     5MU  ribosylthymidine  
     PSU  pseudouridine  
     ACE  "acetic acid"  
     FOR  "formic acid"  
     HOH  water  
     UNK  other  
   #
save_
#
save__chem_comp.type
   _item_description.description  
;              For standard polymer components, the type of the monomer.
               Note that monomers that will form polymers are of three types:
               linking monomers, monomers with some type of N-terminal (or 5')
               cap and monomers with some type of C-terminal (or 3') cap.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_comp.type"              chem_comp       yes  
     "_chem_comp_link.type_comp_1"  chem_comp_link  yes  
     "_chem_comp_link.type_comp_2"  chem_comp_link  yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_chem_comp_link.type_comp_1"  "_chem_comp.type"  
     "_chem_comp_link.type_comp_2"  "_chem_comp.type"  
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "D-peptide linking"                 .  
     "L-peptide linking"                 .  
     "D-peptide NH3 amino terminus"      .  
     "L-peptide NH3 amino terminus"      .  
     "D-peptide COOH carboxy terminus"   .  
     "L-peptide COOH carboxy terminus"   .  
     "DNA linking"                       .  
     "RNA linking"                       .  
     "L-RNA linking"                     .  
     "L-DNA linking"                     .  
     "DNA OH 5 prime terminus"           .  
     "RNA OH 5 prime terminus"           .  
     "DNA OH 3 prime terminus"           .  
     "RNA OH 3 prime terminus"           .  
     "D-saccharide, beta linking"        .  
     "D-saccharide, alpha linking"       .  
     "L-saccharide, beta linking"        .  
     "L-saccharide, alpha linking"       .  
     L-saccharide                        .  
     D-saccharide                        .  
     saccharide                          .  
     non-polymer                         .  
     "peptide linking"                   .  
     peptide-like                        .  
     "L-gamma-peptide, C-delta linking"  "Iso-peptide linking L-gamma peptide"  
     "D-gamma-peptide, C-delta linking"  "Iso-peptide linking D-gamma peptide"  
     "L-beta-peptide, C-gamma linking"   "Iso-peptide linking L-beta peptide"  
     "D-beta-peptide, C-gamma linking"   "Iso-peptide linking D-beta peptide"  
     other                               .  
   #
save_
#
save_chem_comp_angle
   _category.description     
;              Data items in the CHEM_COMP_ANGLE category record details about
               angles in a chemical component. Angles are designated by three
               atoms, with the second atom forming the vertex of the angle.
               Target values may be specified as angles in degrees, as a
               distance between the first and third atoms, or both.
;

   _category.id              chem_comp_angle
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_comp_angle.comp_id"  
     "_chem_comp_angle.atom_id_1"  
     "_chem_comp_angle.atom_id_2"  
     "_chem_comp_angle.atom_id_3"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp_angle.comp_id
    _chem_comp_angle.atom_id_1
    _chem_comp_angle.atom_id_2
    _chem_comp_angle.atom_id_3
    _chem_comp_angle.value_angle
   PHE N 	CA 	C 	110.8
   PHE N 	CA 	CB 	110.1
   PHE C 	CA 	CB 	110.3
   PHE C 	CA 	HA 	108.3
   PHE CA 	C 	O 	118.4
   PHE CA 	C 	OXT 	117.8
   PHE CA 	CB 	CG 	114.0
   PHE O 	C 	OXT 	123.8
   PHE CB 	CG 	CD1 	120.8
   PHE CB 	CG 	CD2 	120.5
;

   #
save_
#
save__chem_comp_angle.atom_id_1
   _item_description.description  
;              The ID of the first of the three atoms that define the angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_angle.atom_id_1"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_angle.atom_id_2"  
     "_chem_comp_angle.atom_id_3"  
   #
save_
#
save__chem_comp_angle.atom_id_2
   _item_description.description  
;              The ID of the second of the three atoms that define the angle.
               The second atom is taken to be the apex of the angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_angle.atom_id_2"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_angle.atom_id_1"  
     "_chem_comp_angle.atom_id_3"  
   #
save_
#
save__chem_comp_angle.atom_id_3
   _item_description.description  
;              The ID of the third of the three atoms that define the angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_angle.atom_id_3"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_angle.atom_id_1"  
     "_chem_comp_angle.atom_id_2"  
   #
save_
#
save__chem_comp_angle.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_chem_comp_angle.comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_angle.value_angle
   _item_description.description  
;              The value that should be taken as the target value for the angle
               associated with the specified atoms, expressed in degrees.
;

   #
   _item.name            "_chem_comp_angle.value_angle"
   _item.category_id     chem_comp_angle
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_chem_comp_angle.value_angle_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__chem_comp_angle.value_angle_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_angle.value_angle.
;

   #
   _item.name            "_chem_comp_angle.value_angle_esd"
   _item.category_id     chem_comp_angle
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_chem_comp_angle.value_angle"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__chem_comp_angle.value_dist
   _item_description.description  
;              The value that should be taken as the target value for the angle
               associated with the specified atoms, expressed as the distance
               between the atoms specified by _chem_comp_angle.atom_id_1 and
               _chem_comp_angle.atom_id_3.
;

   #
   _item.name            "_chem_comp_angle.value_dist"
   _item.category_id     chem_comp_angle
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_comp_angle.value_dist_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_angle.value_dist_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_angle.value_dist.
;

   #
   _item.name            "_chem_comp_angle.value_dist_esd"
   _item.category_id     chem_comp_angle
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_comp_angle.value_dist"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_chem_comp_atom
   _category.description     
;              Data items in the CHEM_COMP_ATOM category record details about
               the atoms in a chemical component. Specifying the atomic
               coordinates for the components in this category is an
               alternative to specifying the structure of the component
               via bonds, angles, planes etc. in the appropriate
               CHEM_COMP subcategories.
;

   _category.id              chem_comp_atom
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_comp_atom.comp_id"  
     "_chem_comp_atom.atom_id"  
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp_atom.comp_id
    _chem_comp_atom.atom_id
    _chem_comp_atom.type_symbol
    _chem_comp_atom.substruct_code
    _chem_comp_atom.model_Cartn_x
    _chem_comp_atom.model_Cartn_y
    _chem_comp_atom.model_Cartn_z
      phe  N    N  main   1.20134   0.84658   0.00000
      phe  CA   C  main   0.00000   0.00000   0.00000
      phe  C    C  main  -1.25029   0.88107   0.00000
      phe  O    O  main  -2.18525   0.66029  -0.78409
      phe  CB   C  side   0.00662  -1.03603   1.11081
      phe  CG   C  side   0.03254  -0.49711   2.50951
      phe  CD1  C  side  -1.15813  -0.12084   3.13467
      phe  CE1  C  side  -1.15720   0.38038   4.42732
      phe  CZ   C  side   0.05385   0.51332   5.11032
      phe  CE2  C  side   1.26137   0.11613   4.50975
      phe  CD2  C  side   1.23668  -0.38351   3.20288
      val  N    N  main   1.20134   0.84658   0.00000
      val  CA   C  main   0.00000   0.00000   0.00000
      val  C    C  main  -1.25029   0.88107   0.00000
      val  O    O  main  -2.18525   0.66029  -0.78409
      val  CB   C  side   0.05260  -0.99339   1.17429
      val  CG1  C  side  -0.13288  -0.31545   2.52668
      val  CG2  C  side  -0.94265  -2.12930   0.99811
;

   #
save_
#
save__chem_comp_atom.alt_atom_id
   _item_description.description  
;              An alternative identifier for the atom. This data item would be
               used in cases where alternative nomenclatures exist for labelling
               atoms in a group.
;

   #
   _item.name            "_chem_comp_atom.alt_atom_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__chem_comp_atom.atom_id
   _item_description.description  
;              The value of _chem_comp_atom.atom_id must uniquely identify
               each atom in each monomer in the CHEM_COMP_ATOM list.

               The atom identifiers need not be unique over all atoms in the
               data block; they need only be unique for each atom in a
               component.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_comp_atom.atom_id"                        chem_comp_atom        yes  
     "_atom_site.label_atom_id"                       atom_site             yes  
     "_chem_comp_angle.atom_id_1"                     chem_comp_angle       yes  
     "_chem_comp_angle.atom_id_2"                     chem_comp_angle       yes  
     "_chem_comp_angle.atom_id_3"                     chem_comp_angle       yes  
     "_chem_comp_bond.atom_id_1"                      chem_comp_bond        yes  
     "_chem_comp_bond.atom_id_2"                      chem_comp_bond        yes  
     "_chem_comp_chir.atom_id"                        chem_comp_chir        yes  
     "_chem_comp_chir_atom.atom_id"                   chem_comp_chir_atom   yes  
     "_chem_comp_plane_atom.atom_id"                  chem_comp_plane_atom  yes  
     "_chem_comp_tor.atom_id_1"                       chem_comp_tor         yes  
     "_chem_comp_tor.atom_id_2"                       chem_comp_tor         yes  
     "_chem_comp_tor.atom_id_3"                       chem_comp_tor         yes  
     "_chem_comp_tor.atom_id_4"                       chem_comp_tor         yes  
     "_geom_angle.atom_site_label_atom_id_1"          geom_angle            no   
     "_geom_angle.atom_site_label_atom_id_2"          geom_angle            no   
     "_geom_angle.atom_site_label_atom_id_3"          geom_angle            no   
     "_geom_bond.atom_site_label_atom_id_1"           geom_bond             no   
     "_geom_bond.atom_site_label_atom_id_2"           geom_bond             no   
     "_geom_contact.atom_site_label_atom_id_1"        geom_contact          no   
     "_geom_contact.atom_site_label_atom_id_2"        geom_contact          no   
     "_geom_hbond.atom_site_label_atom_id_A"          geom_hbond            no   
     "_geom_hbond.atom_site_label_atom_id_D"          geom_hbond            no   
     "_geom_hbond.atom_site_label_atom_id_H"          geom_hbond            no   
     "_geom_torsion.atom_site_label_atom_id_1"        geom_torsion          no   
     "_geom_torsion.atom_site_label_atom_id_2"        geom_torsion          no   
     "_geom_torsion.atom_site_label_atom_id_3"        geom_torsion          no   
     "_geom_torsion.atom_site_label_atom_id_4"        geom_torsion          no   
     "_struct_conn.ptnr1_label_atom_id"               struct_conn           no   
     "_struct_conn.ptnr2_label_atom_id"               struct_conn           no   
     "_struct_sheet_hbond.range_1_beg_label_atom_id"  struct_sheet_hbond    yes  
     "_struct_sheet_hbond.range_1_end_label_atom_id"  struct_sheet_hbond    yes  
     "_struct_sheet_hbond.range_2_beg_label_atom_id"  struct_sheet_hbond    yes  
     "_struct_sheet_hbond.range_2_end_label_atom_id"  struct_sheet_hbond    yes  
     "_struct_site_gen.label_atom_id"                 struct_site_gen       yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_chem_comp_angle.atom_id_1"                     "_chem_comp_atom.atom_id"  
     "_chem_comp_angle.atom_id_2"                     "_chem_comp_atom.atom_id"  
     "_chem_comp_angle.atom_id_3"                     "_chem_comp_atom.atom_id"  
     "_chem_comp_bond.atom_id_1"                      "_chem_comp_atom.atom_id"  
     "_chem_comp_bond.atom_id_2"                      "_chem_comp_atom.atom_id"  
     "_chem_comp_chir.atom_id"                        "_chem_comp_atom.atom_id"  
     "_chem_comp_chir_atom.atom_id"                   "_chem_comp_atom.atom_id"  
     "_chem_comp_plane_atom.atom_id"                  "_chem_comp_atom.atom_id"  
     "_chem_comp_tor.atom_id_1"                       "_chem_comp_atom.atom_id"  
     "_chem_comp_tor.atom_id_2"                       "_chem_comp_atom.atom_id"  
     "_chem_comp_tor.atom_id_3"                       "_chem_comp_atom.atom_id"  
     "_chem_comp_tor.atom_id_4"                       "_chem_comp_atom.atom_id"  
     "_geom_angle.atom_site_label_atom_id_1"          "_atom_site.label_atom_id"  
     "_geom_angle.atom_site_label_atom_id_2"          "_atom_site.label_atom_id"  
     "_geom_angle.atom_site_label_atom_id_3"          "_atom_site.label_atom_id"  
     "_geom_bond.atom_site_label_atom_id_1"           "_atom_site.label_atom_id"  
     "_geom_bond.atom_site_label_atom_id_2"           "_atom_site.label_atom_id"  
     "_geom_contact.atom_site_label_atom_id_1"        "_atom_site.label_atom_id"  
     "_geom_contact.atom_site_label_atom_id_2"        "_atom_site.label_atom_id"  
     "_geom_hbond.atom_site_label_atom_id_A"          "_atom_site.label_atom_id"  
     "_geom_hbond.atom_site_label_atom_id_D"          "_atom_site.label_atom_id"  
     "_geom_hbond.atom_site_label_atom_id_H"          "_atom_site.label_atom_id"  
     "_geom_torsion.atom_site_label_atom_id_1"        "_atom_site.label_atom_id"  
     "_geom_torsion.atom_site_label_atom_id_2"        "_atom_site.label_atom_id"  
     "_geom_torsion.atom_site_label_atom_id_3"        "_atom_site.label_atom_id"  
     "_geom_torsion.atom_site_label_atom_id_4"        "_atom_site.label_atom_id"  
     "_struct_conn.ptnr1_label_atom_id"               "_atom_site.label_atom_id"  
     "_struct_conn.ptnr2_label_atom_id"               "_atom_site.label_atom_id"  
     "_struct_sheet_hbond.range_1_beg_label_atom_id"  "_atom_site.label_atom_id"  
     "_struct_sheet_hbond.range_1_end_label_atom_id"  "_atom_site.label_atom_id"  
     "_struct_sheet_hbond.range_2_beg_label_atom_id"  "_atom_site.label_atom_id"  
     "_struct_sheet_hbond.range_2_end_label_atom_id"  "_atom_site.label_atom_id"  
     "_struct_site_gen.label_atom_id"                 "_atom_site.label_atom_id"  
   #
   _item_type.code  atcode
   #
save_
#
save__chem_comp_atom.charge
   _item_description.description  
;              The net integer charge assigned to this atom. This is the
               formal charge assignment normally found in chemical diagrams.
;

   #
   _item.name            "_chem_comp_atom.charge"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_default.value  0
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      8   8  
      8  -8  
     -8  -8  
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
   _item_examples.detail
      1  "for an ammonium nitrogen"  
     -1  "for a chloride ion"  
   #
save_
#
save__chem_comp_atom.model_Cartn_x
   _item_description.description  
;              The x component of the coordinates for this atom in this
               component specified as orthogonal angstroms. The choice of
               reference axis frame for the coordinates is arbitrary.

               The set of coordinates input for the entity here is intended to
               correspond to the atomic model used to generate restraints for
               structure refinement, not to atom sites in the ATOM_SITE
               list.
;

   #
   _item.name            "_chem_comp_atom.model_Cartn_x"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_atom.model_Cartn_y"  
     "_chem_comp_atom.model_Cartn_z"  
   #
   _item_related.related_name   "_chem_comp_atom.model_Cartn_x_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_atom.model_Cartn_x_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_atom.model_Cartn_x.
;

   #
   _item.name            "_chem_comp_atom.model_Cartn_x_esd"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_atom.model_Cartn_y_esd"  
     "_chem_comp_atom.model_Cartn_z_esd"  
   #
   _item_related.related_name   "_chem_comp_atom.model_Cartn_x"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cartesian_coordinate_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_atom.model_Cartn_y
   _item_description.description  
;              The y component of the coordinates for this atom in this
               component specified as orthogonal angstroms. The choice of
               reference axis frame for the coordinates is arbitrary.

               The set of coordinates input for the entity here is intended to
               correspond to the atomic model used to generate restraints for
               structure refinement, not to atom sites in the ATOM_SITE
               list.
;

   #
   _item.name            "_chem_comp_atom.model_Cartn_y"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_atom.model_Cartn_x"  
     "_chem_comp_atom.model_Cartn_z"  
   #
   _item_related.related_name   "_chem_comp_atom.model_Cartn_y_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_atom.model_Cartn_y_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_atom.model_Cartn_y.
;

   #
   _item.name            "_chem_comp_atom.model_Cartn_y_esd"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_atom.model_Cartn_x_esd"  
     "_chem_comp_atom.model_Cartn_z_esd"  
   #
   _item_related.related_name   "_chem_comp_atom.model_Cartn_y"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cartesian_coordinate_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_atom.model_Cartn_z
   _item_description.description  
;              The z component of the coordinates for this atom in this
               component specified as orthogonal angstroms. The choice of
               reference axis frame for the coordinates is arbitrary.

               The set of coordinates input for the entity here is intended to
               correspond to the atomic model used to generate restraints for
               structure refinement, not to atom sites in the ATOM_SITE
               list.
;

   #
   _item.name            "_chem_comp_atom.model_Cartn_z"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_atom.model_Cartn_x"  
     "_chem_comp_atom.model_Cartn_y"  
   #
   _item_related.related_name   "_chem_comp_atom.model_Cartn_z_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_atom.model_Cartn_z_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_atom.model_Cartn_z.
;

   #
   _item.name            "_chem_comp_atom.model_Cartn_z_esd"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_atom.model_Cartn_x_esd"  
     "_chem_comp_atom.model_Cartn_y_esd"  
   #
   _item_related.related_name   "_chem_comp_atom.model_Cartn_z"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cartesian_coordinate_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_atom.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_chem_comp_atom.comp_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__chem_comp_atom.partial_charge
   _item_description.description  "              The partial charge assigned to this atom."
   #
   _item.name            "_chem_comp_atom.partial_charge"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__chem_comp_atom.substruct_code
   _item_description.description  
;              This data item assigns the atom to a substructure of the
               component, if appropriate.
;

   #
   _item.name            "_chem_comp_atom.substruct_code"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     main   "main chain of an amino acid"  
     side   "side chain of an amino acid"  
     base   "base of a nucleic acid"  
     phos   "phosphate of a nucleic acid"  
     sugar  "sugar of a nucleic acid"  
     none   "not appropriate for this monomer"  
   #
save_
#
save__chem_comp_atom.type_symbol
   _item_description.description  
;              The code used to identify the atom species representing
               this atom type. Normally this code is the element
               symbol.
;

   #
   _item.name            "_chem_comp_atom.type_symbol"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     C  
     N  
     O  
   #
save_
#
save_chem_comp_bond
   _category.description     
;              Data items in the CHEM_COMP_BOND category record details about
               the bonds between atoms in a chemical component. Target values
               may be specified as bond orders, as a distance between the two
               atoms, or both.
;

   _category.id              chem_comp_bond
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_comp_bond.comp_id"  
     "_chem_comp_bond.atom_id_1"  
     "_chem_comp_bond.atom_id_2"  
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp_bond.comp_id
    _chem_comp_bond.atom_id_1
    _chem_comp_bond.atom_id_2
    _chem_comp_bond.value_order
      phe  N    CA   sing
      phe  CA   C    sing
      phe  C    O    doub
      phe  CB   CA   sing
      phe  CB   CG   sing
      phe  CG   CD1  arom
      phe  CD1  CE1  arom
      phe  CE1  CZ   arom
      phe  CZ   CE2  arom
      phe  CE2  CD2  arom
      phe  CD2  CG   arom
      val  N    CA   sing
      val  CA   C    sing
      val  C    O    doub
      val  CB   CA   sing
      val  CB   CG1  sing
      val  CB   CG2  sing
;

   #
save_
#
save__chem_comp_bond.atom_id_1
   _item_description.description  
;              The ID of the first of the two atoms that define the bond.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_bond.atom_id_1"
   _item.mandatory_code  yes
   #
   _item_dependent.dependent_name  "_chem_comp_bond.atom_id_2"
   #
save_
#
save__chem_comp_bond.atom_id_2
   _item_description.description  
;              The ID of the second of the two atoms that define the bond.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_bond.atom_id_2"
   _item.mandatory_code  yes
   #
   _item_dependent.dependent_name  "_chem_comp_bond.atom_id_1"
   #
save_
#
save__chem_comp_bond.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_chem_comp_bond.comp_id"
   _item.category_id     chem_comp_bond
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_bond.value_order
   _item_description.description  
;              The value that should be taken as the target for the chemical
               bond associated with the specified atoms, expressed as a bond
               order.
;

   #
   _item.name            "_chem_comp_bond.value_order"
   _item.category_id     chem_comp_bond
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalized double bond"  
     pi    "pi bond"  
   #
save_
#
save__chem_comp_bond.value_dist
   _item_description.description  
;              The value that should be taken as the target for the chemical
               bond associated with the specified atoms, expressed as a
               distance.
;

   #
   _item.name            "_chem_comp_bond.value_dist"
   _item.category_id     chem_comp_bond
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_comp_bond.value_dist_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_bond.value_dist_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_bond.value_dist.
;

   #
   _item.name            "_chem_comp_bond.value_dist_esd"
   _item.category_id     chem_comp_bond
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_comp_bond.value_dist"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_chem_comp_chir
   _category.description     
;              Data items in the CHEM_COMP_CHIR category provide details about
               the chiral centres in a chemical component. The atoms bonded
               to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM
               category.
;

   _category.id              chem_comp_chir
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_comp_chir.comp_id"  
     "_chem_comp_chir.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp_chir.comp_id
    _chem_comp_chir.id
    _chem_comp_chir.atom_id
      phe  phe1  CA
      val  val1  CA
    # - - - - data truncated for brevity - - - -
;

   #
save_
#
save__chem_comp_chir.atom_id
   _item_description.description  
;              The ID of the atom that is a chiral centre.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_chir.atom_id"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__chem_comp_chir.atom_config
   _item_description.description  "              The chiral configuration of the atom that is a chiral centre."
   #
   _item.name            "_chem_comp_chir.atom_config"
   _item.category_id     chem_comp_chir
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "absolute configuration R"  
     S  "absolute configuration S"  
   #
save_
#
save__chem_comp_chir.id
   _item_description.description  
;              The value of _chem_comp_chir.id must uniquely identify a record
               in the CHEM_COMP_CHIR list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_comp_chir.id"            chem_comp_chir       yes  
     "_chem_comp_chir_atom.chir_id"  chem_comp_chir_atom  yes  
   #
   _item_linked.child_name   "_chem_comp_chir_atom.chir_id"
   _item_linked.parent_name  "_chem_comp_chir.id"
   #
   _item_type.code  code
   #
save_
#
save__chem_comp_chir.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_chem_comp_chir.comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_chir.number_atoms_all
   _item_description.description  
;              The total number of atoms bonded to the atom specified by
               _chem_comp_chir.atom_id.
;

   #
   _item.name            "_chem_comp_chir.number_atoms_all"
   _item.category_id     chem_comp_chir
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_comp_chir.number_atoms_nh
   _item_description.description  
;              The number of non-hydrogen atoms bonded to the atom specified by
               _chem_comp_chir.atom_id.
;

   #
   _item.name            "_chem_comp_chir.number_atoms_nh"
   _item.category_id     chem_comp_chir
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_comp_chir.volume_flag
   _item_description.description  
;              A flag to indicate whether a chiral volume should match the
               standard value in both magnitude and sign, or in magnitude only.
;

   #
   _item.name            "_chem_comp_chir.volume_flag"
   _item.category_id     chem_comp_chir
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sign    "match magnitude and sign"  
     nosign  "match magnitude only"  
   #
save_
#
save__chem_comp_chir.volume_three
   _item_description.description  
;              The chiral volume, V~c~, for chiral centres that involve a chiral
               atom bonded to three non-hydrogen atoms and one hydrogen atom.

               V~c~ = V1 * (V2 X V3)

               V1 = the vector distance from the atom specified by
                    _chem_comp_chir.atom_id to the first atom in the
                    CHEM_COMP_CHIR_ATOM list
               V2 = the vector distance from the atom specified by
                    _chem_comp_chir.atom_id to the second atom in the
                    CHEM_COMP_CHIR_ATOM list
               V3 = the vector distance from the atom specified by
                    _chem_comp_chir.atom_id to the third atom in the
                    CHEM_COMP_CHIR_ATOM list
               *  = the vector dot product
               X  = the vector cross product
;

   #
   _item.name            "_chem_comp_chir.volume_three"
   _item.category_id     chem_comp_chir
   _item.mandatory_code  no
   #
   _item_related.related_name   "_chem_comp_chir.volume_three_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_cubed
   #
save_
#
save__chem_comp_chir.volume_three_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_chir.volume_three.
;

   #
   _item.name            "_chem_comp_chir.volume_three_esd"
   _item.category_id     chem_comp_chir
   _item.mandatory_code  no
   #
   _item_related.related_name   "_chem_comp_chir.volume_three"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_cubed
   #
save_
#
save_chem_comp_chir_atom
   _category.description     
;              Data items in the CHEM_COMP_CHIR_ATOM category enumerate the
               atoms bonded to a chiral atom within a chemical component.
;

   _category.id              chem_comp_chir_atom
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_comp_chir_atom.chir_id"  
     "_chem_comp_chir_atom.atom_id"  
     "_chem_comp_chir_atom.comp_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp_chir_atom.comp_id
    _chem_comp_chir_atom.chir_id
    _chem_comp_chir_atom.atom_id
      phe  1  N
      phe  1  C
      phe  1  CB
      val  1  N
      val  1  C
      val  1  CB
   # - - - - data truncated for brevity - - - -
;

   #
save_
#
save__chem_comp_chir_atom.atom_id
   _item_description.description  
;              The ID of an atom bonded to the chiral atom.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_chir_atom.atom_id"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__chem_comp_chir_atom.chir_id
   _item_description.description  
;              This data item is a pointer to _chem_comp_chir.id in the
               CHEM_COMP_CHIR category.
;

   #
   _item.name            "_chem_comp_chir_atom.chir_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_chir_atom.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the
               CHEM_COMP category.
;

   #
   _item.name            "_chem_comp_chir_atom.comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_chir_atom.dev
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of the position of this atom from the plane defined by
               all of the atoms in the plane.
;

   #
   _item.name            "_chem_comp_chir_atom.dev"
   _item.category_id     chem_comp_chir_atom
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_chem_comp_link
   _category.description     
;              Data items in the CHEM_COMP_LINK category give details about
               the links between chemical components.
;

   _category.id              chem_comp_link
   _category.mandatory_code  no
   #
   _category_key.name  "_chem_comp_link.link_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
save_
#
save__chem_comp_link.link_id
   _item_description.description  
;              This data item is a pointer to _chem_link.id in the
               CHEM_LINK category.
;

   #
   _item.name            "_chem_comp_link.link_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_link.details
   _item_description.description  
;              A description of special aspects of a link between
               chemical components in the structure.
;

   #
   _item.name            "_chem_comp_link.details"
   _item.category_id     chem_comp_link
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__chem_comp_link.type_comp_1
   _item_description.description  
;              The type of the first of the two components joined by the
               link.

               This data item is a pointer to _chem_comp.type in the CHEM_COMP
               category.
;

   #
   _item.name            "_chem_comp_link.type_comp_1"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_link.type_comp_2
   _item_description.description  
;              The type of the second of the two components joined by the
               link.

               This data item is a pointer to _chem_comp.type in the CHEM_COMP
               category.
;

   #
   _item.name            "_chem_comp_link.type_comp_2"
   _item.mandatory_code  yes
   #
save_
#
save_chem_comp_plane
   _category.description     
;              Data items in the CHEM_COMP_PLANE category provide identifiers
               for the planes in a chemical component.  The atoms in the plane
               are specified in the CHEM_COMP_PLANE_ATOM category.
;

   _category.id              chem_comp_plane
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_comp_plane.comp_id"  
     "_chem_comp_plane.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp_plane.comp_id
    _chem_comp_plane.id
      phe  phe1
;

   #
save_
#
save__chem_comp_plane.id
   _item_description.description  
;              The value of _chem_comp_plane.id must uniquely identify a record
               in the CHEM_COMP_PLANE list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_comp_plane.id"             chem_comp_plane       yes  
     "_chem_comp_plane_atom.plane_id"  chem_comp_plane_atom  yes  
   #
   _item_linked.child_name   "_chem_comp_plane_atom.plane_id"
   _item_linked.parent_name  "_chem_comp_plane.id"
   #
   _item_type.code  code
   #
save_
#
save__chem_comp_plane.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_chem_comp_plane.comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_plane.number_atoms_all
   _item_description.description  "              The total number of atoms in the plane."
   #
   _item.name            "_chem_comp_plane.number_atoms_all"
   _item.category_id     chem_comp_plane
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_comp_plane.number_atoms_nh
   _item_description.description  "              The number of non-hydrogen atoms in the plane."
   #
   _item.name            "_chem_comp_plane.number_atoms_nh"
   _item.category_id     chem_comp_plane
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_chem_comp_plane_atom
   _category.description     
;              Data items in the CHEM_COMP_PLANE_ATOM category enumerate the
               atoms in a plane within a chemical component.
;

   _category.id              chem_comp_plane_atom
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_comp_plane_atom.plane_id"  
     "_chem_comp_plane_atom.atom_id"  
     "_chem_comp_plane_atom.comp_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp_plane_atom.plane_id
    _chem_comp_plane_atom.comp_id
    _chem_comp_plane_atom.atom_id
      phe1  phe  CB
      phe1  phe  CG
      phe1  phe  CD1
      phe1  phe  CE1
      phe1  phe  CZ
      phe1  phe  CE2
      phe1  phe  CD2
;

   #
save_
#
save__chem_comp_plane_atom.atom_id
   _item_description.description  
;              The ID of an atom involved in the plane.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_plane_atom.atom_id"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__chem_comp_plane_atom.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_chem_comp_plane_atom.comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_plane_atom.plane_id
   _item_description.description  
;              This data item is a pointer to _chem_comp_plane.id in the
               CHEM_COMP_PLANE category.
;

   #
   _item.name            "_chem_comp_plane_atom.plane_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__chem_comp_plane_atom.dist_esd
   _item_description.description  
;              This data item is the standard deviation of the
               out-of-plane distance for this atom.
;

   #
   _item.name            "_chem_comp_plane_atom.dist_esd"
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_chem_comp_tor
   _category.description     
;              Data items in the CHEM_COMP_TOR category record details about
               the torsion angles in a chemical component. As torsion angles
               can have more than one target value, the target values are
               specified in the CHEM_COMP_TOR_VALUE category.
;

   _category.id              chem_comp_tor
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_comp_tor.comp_id"  
     "_chem_comp_tor.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp_tor.comp_id
    _chem_comp_tor.id
    _chem_comp_tor.atom_id_1
    _chem_comp_tor.atom_id_2
    _chem_comp_tor.atom_id_3
    _chem_comp_tor.atom_id_4
      phe  phe_chi1   N    CA   CB   CG
      phe  phe_chi2   CA   CB   CG   CD1
      phe  phe_ring1  CB   CG   CD1  CE1
      phe  phe_ring2  CB   CG   CD2  CE2
      phe  phe_ring3  CG   CD1  CE1  CZ
      phe  phe_ring4  CD1  CE1  CZ   CE2
      phe  phe_ring5  CE1  CZ   CE2  CD2
;

   #
save_
#
save__chem_comp_tor.atom_id_1
   _item_description.description  
;              The ID of the first of the four atoms that define the torsion
               angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_tor.atom_id_1"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_tor.atom_id_2"  
     "_chem_comp_tor.atom_id_3"  
     "_chem_comp_tor.atom_id_4"  
   #
save_
#
save__chem_comp_tor.atom_id_2
   _item_description.description  
;              The ID of the second of the four atoms that define the torsion
               angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_tor.atom_id_2"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_tor.atom_id_1"  
     "_chem_comp_tor.atom_id_3"  
     "_chem_comp_tor.atom_id_4"  
   #
save_
#
save__chem_comp_tor.atom_id_3
   _item_description.description  
;              The ID of the third of the four atoms that define the torsion
               angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_tor.atom_id_3"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_tor.atom_id_1"  
     "_chem_comp_tor.atom_id_2"  
     "_chem_comp_tor.atom_id_4"  
   #
save_
#
save__chem_comp_tor.atom_id_4
   _item_description.description  
;              The ID of the fourth of the four atoms that define the torsion
               angle.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_tor.atom_id_4"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_tor.atom_id_1"  
     "_chem_comp_tor.atom_id_2"  
     "_chem_comp_tor.atom_id_3"  
   #
save_
#
save__chem_comp_tor.id
   _item_description.description  
;              The value of _chem_comp_tor.id must uniquely identify a
               record in the CHEM_COMP_TOR list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_comp_tor.id"            chem_comp_tor        yes  
     "_chem_comp_tor_value.tor_id"  chem_comp_tor_value  yes  
   #
   _item_linked.child_name   "_chem_comp_tor_value.tor_id"
   _item_linked.parent_name  "_chem_comp_tor.id"
   #
   _item_type.code  code
   #
save_
#
save__chem_comp_tor.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_chem_comp_tor.comp_id"
   _item.mandatory_code  yes
   #
save_
#
save_chem_comp_tor_value
   _category.description     
;              Data items in the CHEM_COMP_TOR_VALUE category record details
               about the target values for the torsion angles enumerated in the
               CHEM_COMP_TOR list. Target values may be specified as angles
               in degrees, as a distance between the first and fourth atoms, or
               both.
;

   _category.id              chem_comp_tor_value
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_comp_tor_value.tor_id"  
     "_chem_comp_tor_value.comp_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _chem_comp_tor_value.tor_id
    _chem_comp_tor_value.comp_id
    _chem_comp_tor_value.angle
    _chem_comp_tor_value.dist
      phe_chi1   phe  -60.0  2.88
      phe_chi1   phe  180.0  3.72
      phe_chi1   phe   60.0  2.88
      phe_chi2   phe   90.0  3.34
      phe_chi2   phe  -90.0  3.34
      phe_ring1  phe  180.0  3.75
      phe_ring2  phe  180.0  3.75
      phe_ring3  phe    0.0  2.80
      phe_ring4  phe    0.0  2.80
      phe_ring5  phe    0.0  2.80
;

   #
save_
#
save__chem_comp_tor_value.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp_atom.comp_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_chem_comp_tor_value.comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_tor_value.tor_id
   _item_description.description  
;              This data item is a pointer to _chem_comp_tor.id in the
               CHEM_COMP_TOR category.
;

   #
   _item.name            "_chem_comp_tor_value.tor_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_comp_tor_value.angle
   _item_description.description  
;              A value that should be taken as a potential target value for the
               torsion angle associated with the specified atoms, expressed in
               degrees.
;

   #
   _item.name            "_chem_comp_tor_value.angle"
   _item.category_id     chem_comp_tor_value
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_related.related_name   "_chem_comp_tor_value.angle_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__chem_comp_tor_value.angle_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_tor_value.angle.
;

   #
   _item.name            "_chem_comp_tor_value.angle_esd"
   _item.category_id     chem_comp_tor_value
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_related.related_name   "_chem_comp_tor_value.angle"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__chem_comp_tor_value.dist
   _item_description.description  
;              A value that should be taken as a potential target value for the
               torsion angle associated with the specified atoms, expressed as
               the distance between the atoms specified by
               _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the
               referenced record in the CHEM_COMP_TOR list. Note that the
               torsion angle cannot be fully specified by a distance (for
               instance, a torsion angle of -60  degree will yield the same
               distance as a 60 degree angle). However, the distance
               specification can be useful for refinement in situations
               in which the angle is already close to the desired value.
;

   #
   _item.name            "_chem_comp_tor_value.dist"
   _item.category_id     chem_comp_tor_value
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_comp_tor_value.dist_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_tor_value.dist_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_tor_value.dist.
;

   #
   _item.name            "_chem_comp_tor_value.dist_esd"
   _item.category_id     chem_comp_tor_value
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_comp_tor_value.dist"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_chem_link
   _category.description     
;              Data items in the CHEM_LINK category give details about
               the links between chemical components.
;

   _category.id              chem_link
   _category.mandatory_code  no
   #
   _category_key.name  "_chem_link.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
save_
#
save__chem_link.id
   _item_description.description  
;              The value of _chem_link.id must uniquely identify each
               item in the CHEM_LINK list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_link.id"             chem_link        yes  
     "_chem_link_angle.link_id"  chem_link_angle  yes  
     "_chem_link_bond.link_id"   chem_link_bond   yes  
     "_chem_link_chir.link_id"   chem_link_chir   yes  
     "_chem_link_plane.link_id"  chem_link_plane  yes  
     "_chem_link_tor.link_id"    chem_link_tor    yes  
     "_chem_comp_link.link_id"   chem_comp_link   yes  
     "_entity_link.link_id"      entity_link      yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_chem_link_angle.link_id"  "_chem_link.id"  
     "_chem_link_bond.link_id"   "_chem_link.id"  
     "_chem_link_chir.link_id"   "_chem_link.id"  
     "_chem_link_plane.link_id"  "_chem_link.id"  
     "_chem_link_tor.link_id"    "_chem_link.id"  
     "_chem_comp_link.link_id"   "_chem_link.id"  
     "_entity_link.link_id"      "_chem_link.id"  
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     peptide  
     "oligosaccharide 1,4"  
     DNA  
   #
save_
#
save__chem_link.details
   _item_description.description  
;              A description of special aspects of a link between
               chemical components in the structure.
;

   #
   _item.name            "_chem_link.details"
   _item.category_id     chem_link
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_chem_link_angle
   _category.description     
;              Data items in the CHEM_LINK_ANGLE category record details
               about angles in a link between chemical components.
;

   _category.id              chem_link_angle
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_link_angle.link_id"  
     "_chem_link_angle.atom_id_1"  
     "_chem_link_angle.atom_id_2"  
     "_chem_link_angle.atom_id_3"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
   _category_examples.detail  
;
    Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,
                392-400] as interpreted by J. P. Priestle (1995). Consistent
                Stereochemical Dictionaries for Refinement and Model
                Building. CCP4 Daresbury Study Weekend,
                DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury
                Laboratory.
;

   _category_examples.case    
;
    loop_
    _chem_link_angle.link_id
    _chem_link_angle.value_angle
    _chem_link_angle.value_angle_esd
    _chem_link_angle.atom_id_1
    _chem_link_angle.atom_1_comp_id
    _chem_link_angle.atom_id_2
    _chem_link_angle.atom_2_comp_id
    _chem_link_angle.atom_id_3
    _chem_link_angle.atom_3_comp_id
     PEPTIDE  111.2  2.8  N  1  CA 1  C  1
     PEPTIDE  120.8  1.7  CA 1  C  1  O  1
     PEPTIDE  116.2  2.0  CA 1  C  1  N  2
     PEPTIDE  123.0  1.6  O  1  C  1  N  2
     PEPTIDE  121.7  1.8  C  1  N  2  CA 2
;

   #
save_
#
save__chem_link_angle.atom_1_comp_id
   _item_description.description  
;              This data item indicates whether atom 1 is found in the first
               or the second of the two components connected by the link.
;

   #
   _item.name            "_chem_link_angle.atom_1_comp_id"
   _item.category_id     chem_link_angle
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_angle.atom_2_comp_id"  
     "_chem_link_angle.atom_3_comp_id"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_angle.atom_2_comp_id
   _item_description.description  
;              This data item indicates whether atom 2 is found in the first
               or the second of the two components connected by the link.
;

   #
   _item.name            "_chem_link_angle.atom_2_comp_id"
   _item.category_id     chem_link_angle
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_angle.atom_1_comp_id"  
     "_chem_link_angle.atom_3_comp_id"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_angle.atom_3_comp_id
   _item_description.description  
;              This data item indicates whether atom 3 is found in the first
               or the second of the two components connected by the link.
;

   #
   _item.name            "_chem_link_angle.atom_3_comp_id"
   _item.category_id     chem_link_angle
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_angle.atom_1_comp_id"  
     "_chem_link_angle.atom_2_comp_id"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_angle.atom_id_1
   _item_description.description  
;              The ID of the first of the three atoms that define the angle.

               An atom with this ID must exist in the component of the type
               specified by _chem_comp_link.type_comp_1 (or
               _chem_comp_link.type_comp_2, where the appropriate data item
               is indicated by the value of _chem_comp_angle.atom_1_comp_id).
;

   #
   _item.name            "_chem_link_angle.atom_id_1"
   _item.category_id     chem_link_angle
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_angle.atom_id_2"  
     "_chem_link_angle.atom_id_3"  
   #
   _item_type.code  code
   #
save_
#
save__chem_link_angle.atom_id_2
   _item_description.description  
;              The ID of the second of the three atoms that define the angle.
               The second atom is taken to be the apex of the angle.

               An atom with this ID must exist in the component of the type
               specified by _chem_comp_link.type_comp_1 (or
               _chem_comp_link.type_comp_2, where the appropriate data item
               is indicated by the value of _chem_comp_angle.atom_2_comp_id).
;

   #
   _item.name            "_chem_link_angle.atom_id_2"
   _item.category_id     chem_link_angle
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_angle.atom_id_1"  
     "_chem_link_angle.atom_id_3"  
   #
   _item_type.code  code
   #
save_
#
save__chem_link_angle.atom_id_3
   _item_description.description  
;              The ID of the third of the three atoms that define the angle.

               An atom with this ID must exist in the component of the type
               specified by _chem_comp_link.type_comp_1 (or
               _chem_comp_link.type_comp_2, where the appropriate data item
              is indicated by the value of _chem_comp_angle.atom_3_comp_id).
;

   #
   _item.name            "_chem_link_angle.atom_id_3"
   _item.category_id     chem_link_angle
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_angle.atom_id_1"  
     "_chem_link_angle.atom_id_2"  
   #
   _item_type.code  code
   #
save_
#
save__chem_link_angle.link_id
   _item_description.description  
;              This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;

   #
   _item.name            "_chem_link_angle.link_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_link_angle.value_angle
   _item_description.description  
;              The value that should be taken as the target value for the angle
               associated with the specified atoms, expressed in degrees.
;

   #
   _item.name            "_chem_link_angle.value_angle"
   _item.category_id     chem_link_angle
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_chem_link_angle.value_angle_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__chem_link_angle.value_angle_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_link_angle.value_angle.
;

   #
   _item.name            "_chem_link_angle.value_angle_esd"
   _item.category_id     chem_link_angle
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_chem_link_angle.value_angle"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__chem_link_angle.value_dist
   _item_description.description  
;              The value that should be taken as the target value for the angle
               associated with the specified atoms, expressed as the distance
               between the atoms specified by _chem_comp_angle.atom_id_1 and
               _chem_comp_angle.atom_id_3.
;

   #
   _item.name            "_chem_link_angle.value_dist"
   _item.category_id     chem_link_angle
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_link_angle.value_dist_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_link_angle.value_dist_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_comp_angle.value_dist.
;

   #
   _item.name            "_chem_link_angle.value_dist_esd"
   _item.category_id     chem_link_angle
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_link_angle.value_dist"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_chem_link_bond
   _category.description     
;              Data items in the CHEM_LINK_BOND category record details about
               bonds in a link between components in the chemical structure.
;

   _category.id              chem_link_bond
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_link_bond.link_id"  
     "_chem_link_bond.atom_id_1"  
     "_chem_link_bond.atom_id_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
   _category_examples.detail  
;
    Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,
                392-400] as interpreted by J. P. Priestle (1995). Consistent
                Stereochemical Dictionaries for Refinement and Model
                Building. CCP4 Daresbury Study Weekend,
                DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury
                Laboratory.
;

   _category_examples.case    
;
    loop_
    _chem_link_bond.link_id
    _chem_link_bond.value_dist
    _chem_link_bond.value_dist_esd
    _chem_link_bond.atom_id_1
    _chem_link_bond.atom_1_comp_id
    _chem_link_bond.atom_id_2
    _chem_link_bond.atom_2_comp_id
     PEPTIDE  1.458  0.019  N  1  CA 1
     PEPTIDE  1.525  0.021  CA 1  C  1
     PEPTIDE  1.329  0.014  C  1  N  2
     PEPTIDE  1.231  0.020  C  1  O  1
;

   #
save_
#
save__chem_link_bond.atom_1_comp_id
   _item_description.description  
;              This data item indicates whether atom 1 is found in the first
               or the second of the two components connected by the link.
;

   #
   _item.name            "_chem_link_bond.atom_1_comp_id"
   _item.category_id     chem_link_bond
   _item.mandatory_code  no
   #
   _item_dependent.dependent_name  "_chem_link_bond.atom_2_comp_id"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_bond.atom_2_comp_id
   _item_description.description  
;              This data item indicates whether atom 2 is found in the first
               or the second of the two chemical components connected by
               the link.
;

   #
   _item.name            "_chem_link_bond.atom_2_comp_id"
   _item.category_id     chem_link_bond
   _item.mandatory_code  no
   #
   _item_dependent.dependent_name  "_chem_link_bond.atom_1_comp_id"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_bond.atom_id_1
   _item_description.description  
;              The ID of the first of the two atoms that define the bond.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the
               linkage sense.
;

   #
   _item.name            "_chem_link_bond.atom_id_1"
   _item.category_id     chem_link_bond
   _item.mandatory_code  yes
   #
   _item_dependent.dependent_name  "_chem_link_bond.atom_id_2"
   #
   _item_type.code  code
   #
save_
#
save__chem_link_bond.atom_id_2
   _item_description.description  
;              The ID of the second of the two atoms that define the bond.

               As this data item does not point to a specific atom in a
               specific component, it is not a child in the linkage sense.
;

   #
   _item.name            "_chem_link_bond.atom_id_2"
   _item.category_id     chem_link_bond
   _item.mandatory_code  yes
   #
   _item_dependent.dependent_name  "_chem_link_bond.atom_id_1"
   #
   _item_type.code  code
   #
save_
#
save__chem_link_bond.link_id
   _item_description.description  
;              This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;

   #
   _item.name            "_chem_link_bond.link_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_link_bond.value_dist
   _item_description.description  
;              The value that should be taken as the target for the chemical
               bond associated with the specified atoms, expressed as a
               distance.
;

   #
   _item.name            "_chem_link_bond.value_dist"
   _item.category_id     chem_link_bond
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_link_bond.value_dist_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_link_bond.value_dist_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_link_bond.value_dist.
;

   #
   _item.name            "_chem_link_bond.value_dist_esd"
   _item.category_id     chem_link_bond
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_link_bond.value_dist"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_link_bond.value_order
   _item_description.description  
;              The value that should be taken as the target for the chemical
               bond associated with the specified atoms, expressed as a bond
               order.
;

   #
   _item.name            "_chem_link_bond.value_order"
   _item.category_id     chem_link_bond
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalized double bond"  
     pi    "pi bond"  
   #
save_
#
save_chem_link_chir
   _category.description     
;              Data items in the CHEM_LINK_CHIR category provide details about
               the chiral centres in a link between two chemical components.
               The atoms bonded to the chiral atom are specified in the
               CHEM_LINK_CHIR_ATOM category.
;

   _category.id              chem_link_chir
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_link_chir.link_id"  
     "_chem_link_chir.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
save_
#
save__chem_link_chir.atom_comp_id
   _item_description.description  
;              This data item indicates whether the chiral atom is found in the
               first or the second of the two components connected by the
               link.
;

   #
   _item.name            "_chem_link_chir.atom_comp_id"
   _item.category_id     chem_link_chir
   _item.mandatory_code  no
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_chir.atom_id
   _item_description.description  
;              The ID of the atom that is a chiral centre.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;

   #
   _item.name            "_chem_link_chir.atom_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__chem_link_chir.atom_config
   _item_description.description  "              The chiral configuration of the atom that is a chiral centre."
   #
   _item.name            "_chem_link_chir.atom_config"
   _item.category_id     chem_link_chir
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "absolute configuration R"  
     S  "absolute configuration S"  
   #
save_
#
save__chem_link_chir.id
   _item_description.description  
;              The value of _chem_link_chir.id must uniquely identify a record
               in the CHEM_LINK_CHIR list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_link_chir.id"            chem_link_chir       yes  
     "_chem_link_chir_atom.chir_id"  chem_link_chir_atom  yes  
   #
   _item_linked.child_name   "_chem_link_chir_atom.chir_id"
   _item_linked.parent_name  "_chem_link_chir.id"
   #
   _item_type.code  code
   #
save_
#
save__chem_link_chir.link_id
   _item_description.description  
;              This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;

   #
   _item.name            "_chem_link_chir.link_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_link_chir.number_atoms_all
   _item_description.description  
;              The total number of atoms bonded to the atom specified by
               _chem_link_chir.atom_id.
;

   #
   _item.name            "_chem_link_chir.number_atoms_all"
   _item.category_id     chem_link_chir
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_link_chir.number_atoms_nh
   _item_description.description  
;              The number of non-hydrogen atoms bonded to the atom specified by
               _chem_link_chir.atom_id.
;

   #
   _item.name            "_chem_link_chir.number_atoms_nh"
   _item.category_id     chem_link_chir
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_link_chir.volume_flag
   _item_description.description  
;              A flag to indicate whether a chiral volume should match the
               standard value in both magnitude and sign, or in magnitude only.
;

   #
   _item.name            "_chem_link_chir.volume_flag"
   _item.category_id     chem_link_chir
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sign    "match magnitude and sign"  
     nosign  "match magnitude only"  
   #
save_
#
save__chem_link_chir.volume_three
   _item_description.description  
;              The chiral volume, V(c), for chiral centres that involve a chiral
               atom bonded to three non-hydrogen atoms and one hydrogen atom.

               V~c~ = V1 * (V2 X V3)

               V1 = the vector distance from the atom specified by
                    _chem_link_chir.atom_id to the first atom in the
                    CHEM_LINK_CHIR_ATOM list
               V2 = the vector distance from the atom specified by
                    _chem_link_chir.atom_id to the second atom in the
                    CHEM_LINK_CHIR_ATOM list
               V3 = the vector distance from the atom specified by
                    _chem_link_chir.atom_id to the third atom in the
                    CHEM_LINK_CHIR_ATOM list
               *  = the vector dot product
               X  = the vector cross product
;

   #
   _item.name            "_chem_link_chir.volume_three"
   _item.category_id     chem_link_chir
   _item.mandatory_code  no
   #
   _item_related.related_name   "_chem_link_chir.volume_three_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms_cubed
   #
save_
#
save__chem_link_chir.volume_three_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_link_chir.volume_three.
;

   #
   _item.name            "_chem_link_chir.volume_three_esd"
   _item.category_id     chem_link_chir
   _item.mandatory_code  no
   #
   _item_related.related_name   "_chem_link_chir.volume_three"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_cubed
   #
save_
#
save_chem_link_chir_atom
   _category.description     
;              Data items in the CHEM_LINK_CHIR_ATOM category enumerate the
               atoms bonded to a chiral atom in a link between two
               chemical components.
;

   _category.id              chem_link_chir_atom
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_link_chir_atom.chir_id"  
     "_chem_link_chir_atom.atom_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
save_
#
save__chem_link_chir_atom.atom_comp_id
   _item_description.description  
;              This data item indicates whether the atom bonded to a chiral
               atom is found in the first or the second of the two components
               connected by the link.
;

   #
   _item.name            "_chem_link_chir_atom.atom_comp_id"
   _item.category_id     chem_link_chir_atom
   _item.mandatory_code  no
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_chir_atom.atom_id
   _item_description.description  
;              The ID of an atom bonded to the chiral atom.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;

   #
   _item.name            "_chem_link_chir_atom.atom_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__chem_link_chir_atom.chir_id
   _item_description.description  
;              This data item is a pointer to _chem_link_chir.id in the
               CHEM_LINK_CHIR category.
;

   #
   _item.name            "_chem_link_chir_atom.chir_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_link_chir_atom.dev
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of the position of this atom from the plane defined by
               all of the atoms in the plane.
;

   #
   _item.name            "_chem_link_chir_atom.dev"
   _item.category_id     chem_link_chir_atom
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_chem_link_plane
   _category.description     
;              Data items in the CHEM_LINK_PLANE category provide identifiers
               for the planes in a link between two chemical components.
               The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM
               category.
;

   _category.id              chem_link_plane
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_link_plane.link_id"  
     "_chem_link_plane.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
save_
#
save__chem_link_plane.id
   _item_description.description  
;              The value of _chem_link_plane.id must uniquely identify a record
               in the CHEM_LINK_PLANE list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_link_plane.id"             chem_link_plane       yes  
     "_chem_link_plane_atom.plane_id"  chem_link_plane_atom  yes  
   #
   _item_linked.child_name   "_chem_link_plane_atom.plane_id"
   _item_linked.parent_name  "_chem_link_plane.id"
   #
   _item_type.code  code
   #
save_
#
save__chem_link_plane.link_id
   _item_description.description  
;              This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;

   #
   _item.name            "_chem_link_plane.link_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_link_plane.number_atoms_all
   _item_description.description  "              The total number of atoms in the plane."
   #
   _item.name            "_chem_link_plane.number_atoms_all"
   _item.category_id     chem_link_plane
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_link_plane.number_atoms_nh
   _item_description.description  "              The number of non-hydrogen atoms in the plane."
   #
   _item.name            "_chem_link_plane.number_atoms_nh"
   _item.category_id     chem_link_plane
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_chem_link_plane_atom
   _category.description     
;              Data items in the CHEM_LINK_PLANE_ATOM category enumerate the
               atoms in a plane in a link between two chemical components.
;

   _category.id              chem_link_plane_atom
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_link_plane_atom.plane_id"  
     "_chem_link_plane_atom.atom_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
save_
#
save__chem_link_plane_atom.atom_comp_id
   _item_description.description  
;              This data item indicates whether the atom in a plane is found in
               the first or the second of the two components connected by the
               link.
;

   #
   _item.name            "_chem_link_plane_atom.atom_comp_id"
   _item.category_id     chem_link_plane_atom
   _item.mandatory_code  no
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_plane_atom.atom_id
   _item_description.description  
;              The ID of an atom involved in the plane.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;

   #
   _item.name            "_chem_link_plane_atom.atom_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__chem_link_plane_atom.plane_id
   _item_description.description  
;              This data item is a pointer to _chem_link_plane.id in the
               CHEM_LINK_PLANE category.
;

   #
   _item.name            "_chem_link_plane_atom.plane_id"
   _item.mandatory_code  yes
   #
save_
#
save_chem_link_tor
   _category.description     
;              Data items in the CHEM_LINK_TOR category record details about
               the torsion angles in a link between two chemical components.
               As torsion angles can have more than one target value, the
               target values are specified in the CHEM_LINK_TOR_VALUE category.
;

   _category.id              chem_link_tor
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chem_link_tor.link_id"  
     "_chem_link_tor.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
save_
#
save__chem_link_tor.atom_1_comp_id
   _item_description.description  
;              This data item indicates whether atom 1 is found in the first
               or the second of the two components connected by the link.
;

   #
   _item.name            "_chem_link_tor.atom_1_comp_id"
   _item.category_id     chem_link_tor
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_tor.atom_2_comp_id"  
     "_chem_link_tor.atom_3_comp_id"  
     "_chem_link_tor.atom_4_comp_id"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_tor.atom_2_comp_id
   _item_description.description  
;              This data item indicates whether atom 2 is found in the first
               or the second of the two components connected by the link.
;

   #
   _item.name            "_chem_link_tor.atom_2_comp_id"
   _item.category_id     chem_link_tor
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_tor.atom_1_comp_id"  
     "_chem_link_tor.atom_3_comp_id"  
     "_chem_link_tor.atom_4_comp_id"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_tor.atom_3_comp_id
   _item_description.description  
;              This data item indicates whether atom 3 is found in the first
               or the second of the two components connected by the link.
;

   #
   _item.name            "_chem_link_tor.atom_3_comp_id"
   _item.category_id     chem_link_tor
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_tor.atom_1_comp_id"  
     "_chem_link_tor.atom_2_comp_id"  
     "_chem_link_tor.atom_4_comp_id"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_tor.atom_4_comp_id
   _item_description.description  
;              This data item indicates whether atom 4 is found in the first
               or the second of the two components connected by the link.
;

   #
   _item.name            "_chem_link_tor.atom_4_comp_id"
   _item.category_id     chem_link_tor
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_tor.atom_1_comp_id"  
     "_chem_link_tor.atom_2_comp_id"  
     "_chem_link_tor.atom_3_comp_id"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     1  "the atom is in component 1"  
     2  "the atom is in component 2"  
   #
   _item_type.code  ucode
   #
save_
#
save__chem_link_tor.atom_id_1
   _item_description.description  
;              The ID of the first of the four atoms that define the torsion
               angle.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;

   #
   _item.name            "_chem_link_tor.atom_id_1"
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_tor.atom_id_2"  
     "_chem_link_tor.atom_id_3"  
     "_chem_link_tor.atom_id_4"  
   #
   _item_type.code  code
   #
save_
#
save__chem_link_tor.atom_id_2
   _item_description.description  
;              The ID of the second of the four atoms that define the torsion
               angle.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;

   #
   _item.name            "_chem_link_tor.atom_id_2"
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_tor.atom_id_1"  
     "_chem_link_tor.atom_id_3"  
     "_chem_link_tor.atom_id_4"  
   #
   _item_type.code  code
   #
save_
#
save__chem_link_tor.atom_id_3
   _item_description.description  
;              The ID of the third of the four atoms that define the torsion
               angle.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;

   #
   _item.name            "_chem_link_tor.atom_id_3"
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_tor.atom_id_1"  
     "_chem_link_tor.atom_id_2"  
     "_chem_link_tor.atom_id_4"  
   #
   _item_type.code  code
   #
save_
#
save__chem_link_tor.atom_id_4
   _item_description.description  
;              The ID of the fourth of the four atoms that define the torsion
               angle.

               As this data item does not point to a specific atom in a
               specific chemical component, it is not a child in the linkage
               sense.
;

   #
   _item.name            "_chem_link_tor.atom_id_4"
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_chem_link_tor.atom_id_1"  
     "_chem_link_tor.atom_id_2"  
     "_chem_link_tor.atom_id_3"  
   #
   _item_type.code  code
   #
save_
#
save__chem_link_tor.id
   _item_description.description  
;              The value of _chem_link_tor.id must uniquely identify a
               record in the CHEM_LINK_TOR list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chem_link_tor.id"            chem_link_tor        yes  
     "_chem_link_tor_value.tor_id"  chem_link_tor_value  yes  
   #
   _item_linked.child_name   "_chem_link_tor_value.tor_id"
   _item_linked.parent_name  "_chem_link_tor.id"
   #
   _item_type.code  code
   #
save_
#
save__chem_link_tor.link_id
   _item_description.description  
;              This data item is a pointer to _chem_link.id in the CHEM_LINK
               category.
;

   #
   _item.name            "_chem_link_tor.link_id"
   _item.mandatory_code  yes
   #
save_
#
save_chem_link_tor_value
   _category.description     
;              Data items in the CHEM_LINK_TOR_VALUE category record details
               about the target values for the torsion angles enumerated in the
               CHEM_LINK_TOR list. Target values may be specified as angles
               in degrees, as a distance between the first and fourth atoms, or
               both.
;

   _category.id              chem_link_tor_value
   _category.mandatory_code  no
   #
   _category_key.name  "_chem_link_tor_value.tor_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
save_
#
save__chem_link_tor_value.tor_id
   _item_description.description  
;              This data item is a pointer to _chem_link_tor.id in the
               CHEM_LINK_TOR category.
;

   #
   _item.name            "_chem_link_tor_value.tor_id"
   _item.mandatory_code  yes
   #
save_
#
save__chem_link_tor_value.angle
   _item_description.description  
;              A value that should be taken as a potential target value for the
               torsion angle associated with the specified atoms, expressed in
               degrees.
;

   #
   _item.name            "_chem_link_tor_value.angle"
   _item.category_id     chem_link_tor_value
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_related.related_name   "_chem_link_tor_value.angle_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__chem_link_tor_value.angle_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_link_tor_value.angle.
;

   #
   _item.name            "_chem_link_tor_value.angle_esd"
   _item.category_id     chem_link_tor_value
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_related.related_name   "_chem_link_tor_value.angle"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__chem_link_tor_value.dist
   _item_description.description  
;              A value that should be taken as a potential target value for the
               torsion angle associated with the specified atoms, expressed as
               the distance between the atoms specified by
               _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the
               referenced record in the CHEM_LINK_TOR list. Note that the
               torsion angle cannot be fully specified by a distance (for
               instance, a torsion angle of -60 degree will yield the same
               distance as a 60 degree angle). However, the distance
               specification can be useful for refinement in situations in
               which the angle is already close to the desired value.
;

   #
   _item.name            "_chem_link_tor_value.dist"
   _item.category_id     chem_link_tor_value
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_link_tor_value.dist_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_link_tor_value.dist_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _chem_link_tor_value.dist.
;

   #
   _item.name            "_chem_link_tor_value.dist_esd"
   _item.category_id     chem_link_tor_value
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_chem_link_tor_value.dist"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_chemical
   _category.description     
;              Data items in the CHEMICAL category would not in general be
               used in a macromolecular CIF. See instead the ENTITY data
               items.

               Data items in the CHEMICAL category record details about the
               composition and chemical properties of the compounds. The
               formula data items must agree with those that specify the
               density, unit-cell and Z values.
;

   _category.id              chemical
   _category.mandatory_code  no
   #
   _category_key.name  "_chemical.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chemical_group   
   #
   _category_examples.detail  
;
    Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan
                [Acta Cryst. (1996), C52, 765-767].
;

   _category_examples.case    
;
    _chemical.entry_id        '9597gaus'
    _chemical.name_systematic
      trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)
;

   #
save_
#
save__chemical.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_chemical.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__chemical.compound_source
   _item_description.description  
;              Description of the source of the compound under study, or of the
               parent  molecule if a simple derivative is studied. This includes
               the place of discovery for minerals or the actual source of a
               natural product.
;

   #
   _item.name            "_chemical.compound_source"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_compound_source"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "From Norilsk (USSR)"  
     "Extracted from the bark of Cinchona Naturalis"  
   #
save_
#
save__chemical.melting_point
   _item_description.description  
;              The temperature in kelvins at which the crystalline solid changes
               to a liquid.
;

   #
   _item.name            "_chemical.melting_point"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_melting_point"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
save_
#
save__chemical.name_common
   _item_description.description  "              Trivial name by which the compound is commonly known."
   #
   _item.name            "_chemical.name_common"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_name_common"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  1-bromoestradiol
   #
save_
#
save__chemical.name_mineral
   _item_description.description  
;              Mineral name accepted by the International Mineralogical
               Association. Use only for natural minerals. See also
               _chemical.compound_source.
;

   #
   _item.name            "_chemical.name_mineral"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_name_mineral"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  chalcopyrite
   #
save_
#
save__chemical.name_structure_type
   _item_description.description  
;              Commonly used structure-type name. Usually only applied to
               minerals or inorganic compounds.
;

   #
   _item.name            "_chemical.name_structure_type"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_name_structure_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     perovskite  
     sphalerite  
     A15         
   #
save_
#
save__chemical.name_systematic
   _item_description.description  "              IUPAC or Chemical Abstracts full name of the compound."
   #
   _item.name            "_chemical.name_systematic"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_name_systematic"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  1-bromoestra-1,3,5(10)-triene-3,17\b-diol
   #
save_
#
save_chemical_conn_atom
   _category.description     
;              Data items in the CHEMICAL_CONN_ATOM category would not, in
               general, be used in a macromolecular CIF. See instead the
               ENTITY data items.

               Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND
               categories record details about the two-dimensional (2D)
               chemical structure of the molecular species. They allow
               a 2D chemical diagram to be reconstructed for use in a
               publication or in a database search for structural and
               substructural relationships.

               The CHEMICAL_CONN_ATOM data items provide information about the
               chemical properties of the atoms in the structure. In cases
               where crystallographic and molecular symmetry elements coincide,
               they must also contain symmetry-generated atoms, so that the
               CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always
               describe a complete chemical entity.
;

   _category.id              chemical_conn_atom
   _category.mandatory_code  no
   #
   _category_key.name  "_chemical_conn_atom.number"
   #
   loop_
   _category_group.id
     inclusive_group  
     chemical_group   
   #
   _category_examples.detail  
;
    Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &
                bin Shawkataly [Acta Cryst. (1996), C52, 951-953].
;

   _category_examples.case    
;
    loop_
    _chemical_conn_atom.number
    _chemical_conn_atom.type_symbol
    _chemical_conn_atom.display_x
    _chemical_conn_atom.display_y
    _chemical_conn_atom.NCA
    _chemical_conn_atom.NH
        1   S    .39  .81   1   0
        2   S    .39  .96   2   0
        3   N    .14  .88   3   0
        4   C    .33  .88   3   0
        5   C    .11  .96   2   2
        6   C    .03  .96   2   2
        7   C    .03  .80   2   2
        8   C    .11  .80   2   2
        9   S    .54  .81   1   0
        10  S    .54  .96   2   0
        11  N    .80  .88   3   0
        12  C    .60  .88   3   0
        13  C    .84  .96   2   2
        14  C    .91  .96   2   2
        15  C    .91  .80   2   2
        16  C    .84  .80   2   2
;

   #
save_
#
save__chemical_conn_atom.charge
   _item_description.description  
;              The net integer charge assigned to this atom. This is the
               formal charge assignment normally found in chemical diagrams.
;

   #
   _item.name            "_chemical_conn_atom.charge"
   _item.category_id     chemical_conn_atom
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_conn_atom_charge"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  0
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      8   8  
      8  -8  
     -8  -8  
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
   _item_examples.detail
      1  "for an ammonium nitrogen"  
     -1  "for a chloride ion"  
   #
save_
#
save__chemical_conn_atom.display_x
   _item_description.description  
;              The 2D Cartesian x coordinate of the position of this atom in a
               recognizable chemical diagram. The coordinate origin is at the
               lower left corner, the x axis is horizontal and the y axis
               is vertical. The coordinates must lie in the range 0.0 to 1.0.
               These coordinates can be obtained from projections of a suitable
               uncluttered view of the molecular structure.
;

   #
   _item.name            "_chemical_conn_atom.display_x"
   _item.category_id     chemical_conn_atom
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_conn_atom_display_x"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_chemical_conn_atom.display_y"
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__chemical_conn_atom.display_y
   _item_description.description  
;              The 2D Cartesian y coordinate of the position of this atom in a
               recognizable chemical diagram. The coordinate origin is at the
               lower left corner, the x axis is horizontal and the y axis
               is vertical. The coordinates must lie in the range 0.0 to 1.0.
               These coordinates can be obtained from projections of a suitable
               uncluttered view of the molecular structure.
;

   #
   _item.name            "_chemical_conn_atom.display_y"
   _item.category_id     chemical_conn_atom
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_conn_atom_display_y"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_chemical_conn_atom.display_x"
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__chemical_conn_atom.NCA
   _item_description.description  "              The number of connected atoms excluding terminal hydrogen atoms."
   #
   _item.name            "_chemical_conn_atom.NCA"
   _item.category_id     chemical_conn_atom
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_conn_atom_NCA"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__chemical_conn_atom.NH
   _item_description.description  
;              The total number of hydrogen atoms attached to this atom,
               regardless of whether they are included in the refinement or
               the ATOM_SITE list. This number is the same as
               _atom_site.attached_hydrogens only if none of the hydrogen
               atoms appear in the ATOM_SITE list.
;

   #
   _item.name            "_chemical_conn_atom.NH"
   _item.category_id     chemical_conn_atom
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_conn_atom_NH"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__chemical_conn_atom.number
   _item_description.description  
;              The chemical sequence number to be associated with this atom.
               Within an ATOM_SITE list, this number must match one of
               the _atom_site.chemical_conn_number values.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_chemical_conn_atom.number"       chemical_conn_atom  yes  
     "_atom_site.chemical_conn_number"  atom_site           no   
     "_chemical_conn_bond.atom_1"       chemical_conn_bond  yes  
     "_chemical_conn_bond.atom_2"       chemical_conn_bond  yes  
   #
   _item_aliases.alias_name  "_chemical_conn_atom_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_atom_site.chemical_conn_number"  "_chemical_conn_atom.number"  
     "_chemical_conn_bond.atom_1"       "_chemical_conn_atom.number"  
     "_chemical_conn_bond.atom_2"       "_chemical_conn_atom.number"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__chemical_conn_atom.type_symbol
   _item_description.description  
;              This data item is a pointer to _atom_type.symbol in the
               ATOM_TYPE category.
;

   #
   _item.name            "_chemical_conn_atom.type_symbol"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_chemical_conn_atom_type_symbol"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save_chemical_conn_bond
   _category.description     
;              Data items in the CHEMICAL_CONN_BOND category would not, in
               general, be used in a macromolecular CIF. See instead the
               ENTITY data items.

               Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND
               categories record details about the two-dimensional (2D)
               chemical structure of the molecular species. They allow a
               2D chemical diagram to be reconstructed for use in a
               publication or in a database search for structural and
               substructural relationships.

               The CHEMICAL_CONN_BOND data items specify the connections
               between the atoms in the CHEMICAL_CONN_ATOM list and the nature
               of the chemical bond between these atoms.
;

   _category.id              chemical_conn_bond
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_chemical_conn_bond.atom_1"  
     "_chemical_conn_bond.atom_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chemical_group   
   #
   _category_examples.detail  
;
    Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &
                bin Shawkataly [Acta Cryst. (1996), C52, 951-953].
;

   _category_examples.case    
;
    loop_
    _chemical_conn_bond.atom_1
    _chemical_conn_bond.atom_2
    _chemical_conn_bond.type
       4     1     doub     4     3     sing
       4     2     sing     5     3     sing
       6     5     sing     7     6     sing
       8     7     sing     8     3     sing
       10    2     sing     12    9     doub
       12    11    sing     12    10    sing
       13    11    sing     14    13    sing
       15    14    sing     16    15    sing
       16    11    sing     17    5     sing
       18    5     sing     19    6     sing
       20    6     sing     21    7     sing
       22    7     sing     23    8     sing
       24    8     sing     25    13    sing
       26    13    sing     27    14    sing
       28    14    sing     29    15    sing
       30    15    sing     31    16    sing
       32    16    sing
;

   #
save_
#
save__chemical_conn_bond.atom_1
   _item_description.description  
;              This data item is a pointer to _chemical_conn_atom.number in the
               CHEMICAL_CONN_ATOM category.
;

   #
   _item.name            "_chemical_conn_bond.atom_1"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_chemical_conn_bond_atom_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_chemical_conn_bond.atom_2"
   #
save_
#
save__chemical_conn_bond.atom_2
   _item_description.description  
;              This data item is a pointer to _chemical_conn_atom.number in the
               CHEMICAL_CONN_ATOM category.
;

   #
   _item.name            "_chemical_conn_bond.atom_2"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_chemical_conn_bond_atom_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_chemical_conn_bond.atom_1"
   #
save_
#
save__chemical_conn_bond.type
   _item_description.description  
;              The chemical bond type associated with the connection between
               the two sites _chemical_conn_bond.atom_1 and
               _chemical_conn_bond.atom_2.
;

   #
   _item.name            "_chemical_conn_bond.type"
   _item.category_id     chemical_conn_bond
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_conn_bond_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalized double bond"  
     pi    "pi bond"  
   #
save_
#
save_chemical_formula
   _category.description     
;              Data items in the CHEMICAL_FORMULA category would not, in
               general, be used in a macromolecular CIF. See instead the
               ENTITY data items.

               Data items in the CHEMICAL_FORMULA category specify the
               composition and chemical properties of the compound. The formula
               data items must agree with those that specify the density,
               unit-cell and Z values.

               The following rules apply to the construction of the data items
               _chemical_formula.analytical, _chemical_formula.structural and
               _chemical_formula.sum. For the data item
               _chemical_formula.moiety, the formula construction is broken up
               into residues or moieties, i.e. groups of atoms that form a
               molecular unit or molecular ion. The rules given below apply
               within each moiety but different requirements apply to the way
               that moieties are connected (see _chemical_formula.moiety).

               (1) Only recognized element symbols may be used.

               (2) Each element symbol is followed by a 'count' number. A count
                  of '1' may be omitted.

               (3) A space or parenthesis must separate each cluster of (element
                  symbol + count).

               (4) Where a group of elements is enclosed in parentheses, the
                  multiplier for the group must follow the closing parenthesis.
                  That is, all element and group multipliers are assumed to be
                  printed as subscripted numbers. (An exception to this rule
                  exists for _chemical_formula.moiety formulae where pre- and
                  post-multipliers are permitted for molecular units.)

               (5) Unless the elements are ordered in a manner that corresponds
                  to their chemical structure, as in
                  _chemical_formula.structural, the order of the elements within
                  any group or moiety should be:  C, then H, then the other
                  elements in alphabetical order of their symbol. This is the
                  'Hill' system used by Chemical Abstracts. This ordering is
                  used in _chemical_formula.moiety and _chemical_formula.sum.
;

   _category.id              chemical_formula
   _category.mandatory_code  no
   #
   _category_key.name  "_chemical_formula.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chemical_group   
   #
   _category_examples.detail  
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
                Acta Cryst. C47, 2276-2277].
;

   _category_examples.case    
;
    _chemical_formula.entry_id          'TOZ'
    _chemical_formula.moiety            'C18 H25 N O3'
    _chemical_formula.sum               'C18 H25 N O3'
    _chemical_formula.weight            303.40
;

   #
save_
#
save__chemical_formula.analytical
   _item_description.description  
;              Formula determined by standard chemical analysis including trace
               elements. See the CHEMICAL_FORMULA category description for
               rules for writing chemical formulae. Parentheses are used only
               for standard uncertainties (estimated standard deviations).
;

   #
   _item.name            "_chemical_formula.analytical"
   _item.category_id     chemical_formula
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_formula_analytical"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "Fe2.45(2)  Ni1.60(3)  S4"
   #
save_
#
save__chemical_formula.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_chemical_formula.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__chemical_formula.iupac
   _item_description.description  
;              Formula expressed in conformance with IUPAC rules for inorganic
               and metal-organic compounds where these conflict with the rules
               for any other CHEMICAL_FORMULA entries. Typically used for
               formatting a formula in accordance with journal rules. This
               should appear in the data block in addition to the most
               appropriate of the other CHEMICAL_FORMULA data names.

               Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.
                    Oxford: Blackwell Scientific Publications.
;

   #
   _item.name            "_chemical_formula.iupac"
   _item.category_id     chemical_formula
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_formula_iupac"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H"
   #
save_
#
save__chemical_formula.moiety
   _item_description.description  
;              Formula with each discrete bonded residue or ion shown as a
               separate moiety. See the CHEMICAL_FORMULA category description
               for rules for writing chemical formulae. In addition to the
               general formulae requirements, the following rules apply:
                  (1) Moieties are separated by commas ','.
                  (2) The order of elements within a moiety follows general rule
                     (5) in the CHEMICAL_FORMULA category description.
                  (3) Parentheses are not used within moieties but may surround
                     a moiety. Parentheses may not be nested.
                  (4) Charges should be placed at the end of the moiety. The
                     charge '+' or '-' may be preceded by a numerical multiplier
                     and should be separated from the last (element symbol +
                     count) by a space. Pre- or post-multipliers may be used for
                     individual moieties.
;

   #
   _item.name            "_chemical_formula.moiety"
   _item.category_id     chemical_formula
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_formula_moiety"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "C7 H4 Cl Hg N O3 S"  
     "C12 H17 N4 O S 1+, C6 H2 N3 O7 1-"  
     "C12 H16 N2 O6, 5(H2 O1)"  
     "(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)"  
   #
save_
#
save__chemical_formula.structural
   _item_description.description  
;              See the CHEMICAL_FORMULA category description for the rules for
               writing chemical formulae for inorganics, organometallics, metal
               complexes etc., in which bonded groups are preserved as
               discrete entities within parentheses, with post-multipliers as
               required. The order of the elements should give as much
               information as possible about the chemical structure.
               Parentheses may be used and nested as required. This formula
               should correspond to the structure as actually reported, i.e.
               trace elements not included in atom-type and atom-site data
               should not be included in this formula (see also
               _chemical_formula.analytical).
;

   #
   _item.name            "_chemical_formula.structural"
   _item.category_id     chemical_formula
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_formula_structural"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Ca ((Cl O3)2 O)2 (H2 O)6"  
     "(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2"  
   #
save_
#
save__chemical_formula.sum
   _item_description.description  
;              See the CHEMICAL_FORMULA category description for the rules
               for writing chemical formulae in which all discrete bonded
               residues and ions are summed over the constituent elements,
               following the ordering given in general rule (5) in the
               CHEMICAL_FORMULA category description. Parentheses are not
               normally used.
;

   #
   _item.name            "_chemical_formula.sum"
   _item.category_id     chemical_formula
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_formula_sum"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "C18 H19 N7 O8 S"
   #
save_
#
save__chemical_formula.weight
   _item_description.description  
;              Formula mass in daltons. This mass should correspond to the
               formulae given under _chemical_formula.structural,
               _chemical_formula.moiety or _chemical_formula.sum and,
               together with the Z value and cell parameters, should
               yield the density given as _exptl_crystal.density_diffrn.
;

   #
   _item.name            "_chemical_formula.weight"
   _item.category_id     chemical_formula
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_formula_weight"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save__chemical_formula.weight_meas
   _item_description.description  "              Formula mass in daltons measured by a non-diffraction experiment."
   #
   _item.name            "_chemical_formula.weight_meas"
   _item.category_id     chemical_formula
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_chemical_formula_weight_meas"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save_citation
   _category.description     
;              Data items in the CITATION category record details about the
               literature cited as being relevant to the contents of the data
               block.
;

   _category.id              citation
   _category.mandatory_code  no
   #
   _category_key.name  "_citation.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     citation_group   
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _citation.id
    _citation.coordinate_linkage
    _citation.title
    _citation.country
    _citation.journal_abbrev
    _citation.journal_volume
    _citation.journal_issue
    _citation.page_first
    _citation.page_last
    _citation.year
    _citation.journal_id_ASTM
    _citation.journal_id_ISSN
    _citation.journal_id_CSD
    _citation.book_title
    _citation.book_publisher
    _citation.book_id_ISBN
    _citation.details
      primary  yes
    ; Crystallographic analysis of a complex between human
      immunodeficiency virus type 1 protease and acetyl-pepstatin
      at 2.0-Angstroms resolution.
    ;
      US  'J. Biol. Chem.'  265  .  14209  14219  1990
      HBCHA3  0021-9258  071  .  .  .
    ; The publication that directly relates to this coordinate
      set.
    ;
      2  no
    ; Three-dimensional structure of aspartyl-protease from human
      immunodeficiency virus HIV-1.
    ;
      UK  'Nature'  337  .  615  619  1989
      NATUAS  0028-0836  006  .  .  .
    ; Determination of the structure of the unliganded enzyme.
    ;
      3 no
    ; Crystallization of the aspartylprotease from human
      immunodeficiency virus, HIV-1.
    ;
      US  'J. Biol. Chem.'  264  .  1919  1921  1989
      HBCHA3  0021-9258  071  .  .  .
    ; Crystallization of the unliganded enzyme.
    ;
      4 no
    ; Human immunodeficiency virus protease. Bacterial expression
      and characterization of the purified aspartic protease.
    ;
      US  'J. Biol. Chem.'  264  .  2307  2312  1989
      HBCHA3  0021-9258  071  .  .  .
    ; Expression and purification of the enzyme.
    ;
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  citation
   #
save_
#
save__citation.abstract
   _item_description.description  
;              Abstract for the citation. This is used most when the
               citation is extracted from a bibliographic database that
               contains full text or abstract information.
;

   #
   _item.name            "_citation.abstract"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_abstract"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__citation.abstract_id_CAS
   _item_description.description  
;              The Chemical Abstracts Service (CAS) abstract identifier;
               relevant for journal articles.
;

   #
   _item.name            "_citation.abstract_id_CAS"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_abstract_id_CAS"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__citation.book_id_ISBN
   _item_description.description  
;              The International Standard Book Number (ISBN) code assigned to
               the book cited; relevant for books or book chapters.
;

   #
   _item.name            "_citation.book_id_ISBN"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_book_id_ISBN"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__citation.book_publisher
   _item_description.description  
;              The name of the publisher of the citation; relevant
               for books or book chapters.
;

   #
   _item.name            "_citation.book_publisher"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_book_publisher"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "John Wiley and Sons"
   #
save_
#
save__citation.book_publisher_city
   _item_description.description  
;              The location of the publisher of the citation; relevant
               for books or book chapters.
;

   #
   _item.name            "_citation.book_publisher_city"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_book_publisher_city"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  London
   #
save_
#
save__citation.book_title
   _item_description.description  
;              The title of the book in which the citation appeared; relevant
               for books or book chapters.
;

   #
   _item.name            "_citation.book_title"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_book_title"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__citation.coordinate_linkage
   _item_description.description  
;              _citation.coordinate_linkage states whether this citation
               is concerned with precisely the set of coordinates given in the
               data block. If, for instance, the publication described the same
               structure, but the coordinates had undergone further refinement
               prior to the creation of the data block, the value of this data
               item would be 'no'.
;

   #
   _item.name            "_citation.coordinate_linkage"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_coordinate_linkage"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "citation unrelated to current coordinates"  
     n    'abbreviation for "no"'  
     yes  "citation related to current coordinates"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__citation.country
   _item_description.description  
;              The country/region of publication; relevant for books
               and book chapters.
;

   #
   _item.name            "_citation.country"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_country"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__citation.database_id_Medline
   _item_description.description  
;              Accession number used by Medline to categorize a specific
               bibliographic entry.
;

   #
   _item.name            "_citation.database_id_Medline"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_database_id_Medline"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
   _item_examples.case  89064067
   #
save_
#
save__citation.details
   _item_description.description  
;              A description of special aspects of the relationship
               of the contents of the data block to the literature item cited.
;

   #
   _item.name            "_citation.details"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_special_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     
;                                 citation relates to this precise
                                  coordinate set
;
  
     
;                                 citation relates to earlier low-resolution
                                  structure
;
  
     
;                                 citation relates to further refinement of
                                  structure reported in citation 2
;
  
   #
save_
#
save__citation.id
   _item_description.description  
;              The value of _citation.id must uniquely identify a record in the
               CITATION list.

               The _citation.id 'primary' should be used to indicate the
               citation that the author(s) consider to be the most pertinent to
               the contents of the data block.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_citation.id"                  citation         yes  
     "_citation_author.citation_id"  citation_author  yes  
     "_citation_editor.citation_id"  citation_editor  yes  
     "_software.citation_id"         software         no   
   #
   _item_aliases.alias_name  "_citation_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_citation_author.citation_id"  "_citation.id"  
     "_citation_editor.citation_id"  "_citation.id"  
     "_software.citation_id"         "_citation.id"  
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     primary  
     1        
     2        
   #
save_
#
save__citation.journal_abbrev
   _item_description.description  
;              Abbreviated name of the cited journal as given in the
               Chemical Abstracts Service Source Index.
;

   #
   _item.name            "_citation.journal_abbrev"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_journal_abbrev"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _item_examples.case  "J. Mol. Biol."
   #
   _pdbx_item.name            "_citation.journal_abbrev"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_citation.journal_abbrev"
   _pdbx_item_description.description  "The PDB (i.e., the Chemical Abstracts) abbreviation for a journal. If you do not know the abbreviation, then give the complete  name of the journal and we will try and find it for you. If it is a book or other monographic work, state the full title."
   #
   _pdbx_item_examples.name    "_citation.journal_abbrev"
   _pdbx_item_examples.case    J.Mol.Biol.
   _pdbx_item_examples.detail  .
   #
save_
#
save__citation.journal_id_ASTM
   _item_description.description  
;              The American Society for Testing and Materials (ASTM) code
               assigned to the journal cited (also referred to as the CODEN
               designator of the Chemical Abstracts Service); relevant for
               journal articles.
;

   #
   _item.name            "_citation.journal_id_ASTM"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_journal_id_ASTM"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__citation.journal_id_CSD
   _item_description.description  
;              The Cambridge Structural Database (CSD) code assigned to the
               journal cited; relevant for journal articles. This is also the
               system used at the Protein Data Bank (PDB).
;

   #
   _item.name            "_citation.journal_id_CSD"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_journal_id_CSD"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _item_examples.case  0070
   #
save_
#
save__citation.journal_id_ISSN
   _item_description.description  
;              The International Standard Serial Number (ISSN) code assigned to
               the journal cited; relevant for journal articles.
;

   #
   _item.name            "_citation.journal_id_ISSN"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_journal_id_ISSN"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__citation.journal_full
   _item_description.description  "              Full name of the cited journal; relevant for journal articles."
   #
   _item.name            "_citation.journal_full"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_journal_full"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "Journal of Molecular Biology"
   #
save_
#
save__citation.journal_issue
   _item_description.description  
;              Issue number of the journal cited; relevant for journal
               articles.
;

   #
   _item.name            "_citation.journal_issue"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_journal_issue"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _item_examples.case  2
   #
save_
#
save__citation.journal_volume
   _item_description.description  
;              Volume number of the journal cited; relevant for journal
               articles.
;

   #
   _item.name            "_citation.journal_volume"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_citation.journal_volume"
   _pdbx_item_description.description  "The volume number of the journal in which the article appeared. Example: 317"
   #
   _item_aliases.alias_name  "_citation_journal_volume"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _item_examples.case  174
   #
save_
#
save__citation.language
   _item_description.description  "              Language in which the cited article is written."
   #
   _item.name            "_citation.language"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_language"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _item_examples.case  German
   #
save_
#
save__citation.page_first
   _item_description.description  
;              The first page of the citation; relevant for journal
               articles, books and book chapters.
;

   #
   _item.name            "_citation.page_first"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_page_first"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_citation.page_first"
   _pdbx_item_description.description  "The starting page number of this article."
   #
save_
#
save__citation.page_last
   _item_description.description  
;              The last page of the citation; relevant for journal
               articles, books and book chapters.
;

   #
   _item.name            "_citation.page_last"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_page_last"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_citation.page_last"
   _pdbx_item_description.description  "The last page number of this article."
   #
save_
#
save__citation.title
   _item_description.description  
;              The title of the citation; relevant for journal articles, books
               and book chapters.
;

   #
   _item.name            "_citation.title"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_citation.title"
   _pdbx_item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_citation_title"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_citation.title"
   _pdbx_item_description.description  "Title of the article or chapter or part of a book. This should be marked NULL if the author(s) listed wrote the entire book (or other work) and no sub-section of the book is being cited. Example: The Structure of Crystalline Profilin-Beta-Actin"
   #
   _item_examples.case  
;                                 Structure of diferric duck ovotransferrin
                                  at 2.35 Angstroms resolution.
;

   #
save_
#
save__citation.year
   _item_description.description  
;              The year of the citation; relevant for journal articles, books
               and book chapters.
;

   #
   _item.name            "_citation.year"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_year"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
   _item_examples.case  1984
   #
   _pdbx_item_description.name         "_citation.year"
   _pdbx_item_description.description  "The year of publication of the article. Example: 2002"
   #
save_
#
save_citation_author
   _category.description     
;              Data items in the CITATION_AUTHOR category record details
               about the authors associated with the citations in the
               CITATION list.
;

   _category.id              citation_author
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_citation_author.citation_id"  
     "_citation_author.name"  
     "_citation_author.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group  
     citation_group   
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _citation_author.citation_id
    _citation_author.ordinal
    _citation_author.name
      primary  1  'Fitzgerald, P.M.D.'
      primary  2  'McKeever, B.M.'
      primary  3  'Van Middlesworth, J.F.'
      primary  4  'Springer, J.P.'
      primary  5  'Heimbach, J.C.'
      primary  6  'Leu, C.-T.'
      primary  7  'Herber, W.K.'
      primary  8  'Dixon, R.A.F.'
      primary  9  'Darke, P.L.'
      2        1  'Navia, M.A.'
      2        2  'Fitzgerald, P.M.D.'
      2        3  'McKeever, B.M.'
      2        4  'Leu, C.-T.'
      2        5  'Heimbach, J.C.'
      2        6  'Herber, W.K.'
      2        7  'Sigal, I.S.'
      2        8  'Darke, P.L.'
      2        9  'Springer, J.P.'
      3        1  'McKeever, B.M.'
      3        2  'Navia, M.A.'
      3        3  'Fitzgerald, P.M.D.'
      3        4  'Springer, J.P.'
      3        5  'Leu, C.-T.'
      3        6  'Heimbach, J.C.'
      3        7  'Herber, W.K.'
      3        8  'Sigal, I.S.'
      3        9  'Darke, P.L.'
      4        1  'Darke, P.L.'
      4        2  'Leu, C.-T.'
      4        3  'Davis, L.J.'
      4        4  'Heimbach, J.C.'
      4        5  'Diehl, R.E.'
      4        6  'Hill, W.S.'
      4        7  'Dixon, R.A.F.'
      4        8  'Sigal, I.S.'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  citation_author
   #
save_
#
save__citation_author.citation_id
   _item_description.description  
;              This data item is a pointer to _citation.id in the CITATION
               category.
;

   #
   _item.name            "_citation_author.citation_id"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_citation_author_citation_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__citation_author.name
   _item_description.description  
;              Name of an author of the citation; relevant for journal
               articles, books and book chapters.

               The family name(s), followed by a comma and including any
               dynastic components, precedes the first name(s) or initial(s).
;

   #
   _item.name            "_citation_author.name"
   _item.category_id     citation_author
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_citation_author_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Bleary, Percival R."  
     "O'Neil, F.K."  
     "Van den Bossche, G."  
     "Yang, D.-L."  
     "Simonov, Yu.A"  
   #
   _pdbx_item.name            "_citation_author.name"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_citation_author.name"
   _pdbx_item_description.description  "Author of a journal article, book chapter, whole book, or thesis. It is not to be used for editor(s) names. Provide the authors' name by using surname (family, or last name), a comma, followed by period separated initials for first and middle names. The word Junior is abbreviated as Jr. Umlauts and other character modifiers should not be included."
   #
   _pdbx_item_examples.name    "_citation_author.name"
   _pdbx_item_examples.case    "Jones, T.J."
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_type.name  "_citation_author.name"
   _pdbx_item_type.code  author
   #
save_
#
save__citation_author.ordinal
   _item_description.description  
;              This data item defines the order of the author's name in the
               list of authors of a citation.
;

   #
   _item.name            "_citation_author.ordinal"
   _item.category_id     citation_author
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_citation_author_ordinal"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__citation_author.identifier_ORCID
   _item_description.description  "    The Open Researcher and Contributor ID (ORCID)."
   #
   _item.name            "_citation_author.identifier_ORCID"
   _item.category_id     citation_author
   _item.mandatory_code  no
   #
   _item_type.code  orcid_id
   #
   _item_examples.case  0000-0002-6681-547X
   #
save_
#
save_citation_editor
   _category.description     
;              Data items in the CITATION_EDITOR category record details
               about the editors associated with the books or book chapters
               cited in the CITATION list.
;

   _category.id              citation_editor
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_citation_editor.citation_id"  
     "_citation_editor.name"  
   #
   loop_
   _category_group.id
     inclusive_group  
     citation_group   
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example.
;

   _category_examples.case    
;
    loop_
    _citation_editor.citation_id
    _citation_editor.name
      5        'McKeever, B.M.'
      5        'Navia, M.A.'
      5        'Fitzgerald, P.M.D.'
      5        'Springer, J.P.'
;

   #
save_
#
save__citation_editor.citation_id
   _item_description.description  
;              This data item is a pointer to _citation.id in the CITATION
               category.
;

   #
   _item.name            "_citation_editor.citation_id"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_citation_editor_citation_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__citation_editor.name
   _item_description.description  
;              Names of an editor of the citation; relevant for books and
               book chapters.

               The family name(s), followed by a comma and including any
               dynastic components, precedes the first name(s) or initial(s).
;

   #
   _item.name            "_citation_editor.name"
   _item.category_id     citation_editor
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_citation_editor_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Bleary, Percival R."  
     "O'Neil, F.K."  
     "Van den Bossche, G."  
     "Yang, D.-L."  
     "Simonov, Yu.A"  
   #
save_
#
save__citation_editor.ordinal
   _item_description.description  
;              This data item defines the order of the editor's name in the
               list of editors of a citation.
;

   #
   _item.name            "_citation_editor.ordinal"
   _item.category_id     citation_editor
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_citation_editor_ordinal"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save_computing
   _category.description     
;              Data items in the COMPUTING category record details about the
               computer programs used in the crystal structure analysis.

               Data items in this category would not, in general, be used in
               a macromolecular CIF.  The category SOFTWARE, which allows
               a more detailed description of computer programs and
               their attributes to be given, would be used instead.
;

   _category.id              computing
   _category.mandatory_code  no
   #
   _category_key.name  "_computing.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     computing_group  
   #
   _category_examples.detail  
;
    Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta
                Cryst. (1996), C52, 1415-1417].
;

   _category_examples.case    
;
    _computing.entry_id             '1ABC'
    _computing.data_collection      'CAD-4 (Enraf-Nonius, 1989)'
    _computing.cell_refinement      'CAD-4 (Enraf-Nonius, 1989)'
    _computing.data_reduction       'CFEO (Solans, 1978)'
    _computing.structure_solution   'SHELXS86 (Sheldrick, 1990)'
    _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)'
    _computing.molecular_graphics   'ORTEPII (Johnson, 1976)'
    _computing.publication_material 'PARST (Nardelli, 1983)'
;

   #
   _pdbx_category_context.type         WWPDB_DEPRECATED
   _pdbx_category_context.category_id  computing
   #
save_
#
save__computing.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_computing.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__computing.cell_refinement
   _item_description.description  
;              Software used for cell refinement.

               Give the program or package name and a brief reference.
;

   #
   _item.name            "_computing.cell_refinement"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_computing_cell_refinement"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "CAD4 (Enraf-Nonius, 1989)"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
save_
#
save__computing.data_collection
   _item_description.description  
;              Software used for data collection.

               Give the program or package name and a brief reference.
;

   #
   _item.name            "_computing.data_collection"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_computing_data_collection"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "CAD4 (Enraf-Nonius, 1989)"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
save_
#
save__computing.data_reduction
   _item_description.description  
;              Software used for data reduction.

               Give the program or package name and a brief reference.
;

   #
   _item.name            "_computing.data_reduction"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_computing_data_reduction"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
save_
#
save__computing.molecular_graphics
   _item_description.description  
;              Software used for molecular graphics.

               Give the program or package name and a brief reference.
;

   #
   _item.name            "_computing.molecular_graphics"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_computing_molecular_graphics"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "FRODO (Jones, 1986), ORTEP (Johnson, 1965)"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
save_
#
save__computing.publication_material
   _item_description.description  
;              Software used for generating material for publication.

               Give the program or package name and a brief reference.
;

   #
   _item.name            "_computing.publication_material"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_computing_publication_material"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
save_
#
save__computing.structure_refinement
   _item_description.description  
;              Software used for refinement of the structure.

               Give the program or package name and a brief reference.
;

   #
   _item.name            "_computing.structure_refinement"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_computing_structure_refinement"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "SHELX85 (Sheldrick, 1985)"  
     "X-PLOR (Brunger, 1992)"  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_computing.structure_refinement"  CNS          .  
     "_computing.structure_refinement"  CORELS       .  
     "_computing.structure_refinement"  GPRLSA       .  
     "_computing.structure_refinement"  JACK-LEVITT  .  
     "_computing.structure_refinement"  NUCLSQ       .  
     "_computing.structure_refinement"  PHENIX       .  
     "_computing.structure_refinement"  PROFFT       .  
     "_computing.structure_refinement"  PROLSQ       .  
     "_computing.structure_refinement"  REFMAC       .  
     "_computing.structure_refinement"  RESTRAIN     .  
     "_computing.structure_refinement"  SHELXL       .  
     "_computing.structure_refinement"  TNT          .  
     "_computing.structure_refinement"  X-PLOR       .  
     "_computing.structure_refinement"  XTALVIEW     .  
   #
save_
#
save__computing.structure_solution
   _item_description.description  
;              Software used for solution of the structure.

               Give the program or package name and a brief reference.
;

   #
   _item.name            "_computing.structure_solution"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_computing_structure_solution"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "SHELX85 (Sheldrick, 1985)"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_computing.structure_solution"  AMoRE    .  
     "_computing.structure_solution"  CNS      .  
     "_computing.structure_solution"  DM       .  
     "_computing.structure_solution"  GLRF     .  
     "_computing.structure_solution"  ISIR     .  
     "_computing.structure_solution"  MADSYS   .  
     "_computing.structure_solution"  MERLOT   .  
     "_computing.structure_solution"  MLPHARE  .  
     "_computing.structure_solution"  PHASES   .  
     "_computing.structure_solution"  PHASER   .  
     "_computing.structure_solution"  SHARP    .  
     "_computing.structure_solution"  SHELXS   .  
     "_computing.structure_solution"  SOLVE    .  
     "_computing.structure_solution"  SQUASH   .  
     "_computing.structure_solution"  SnB      .  
     "_computing.structure_solution"  TNT      .  
     "_computing.structure_solution"  X-PLOR   .  
     "_computing.structure_solution"  XFIT     .  
   #
save_
#
save_database
   _category.description     
;              Data items in the DATABASE category have been superseded by
               data items in the DATABASE_2 category. They are included
               here only for compliance with older CIFs.
;

   _category.id              database
   _category.mandatory_code  no
   #
   _category_key.name  "_database.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group   
     compliance_group  
   #
save_
#
save__database.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_database.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__database.journal_ASTM
   _item_description.description  
;              The ASTM CODEN designator for a journal as given in the Chemical
               Source List maintained by the Chemical Abstracts Service.
;

   #
   _item.name            "_database.journal_ASTM"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_database_journal_ASTM"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__database.journal_CSD
   _item_description.description  "              The journal code used in the Cambridge Structural Database."
   #
   _item.name            "_database.journal_CSD"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_database_journal_CSD"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save_database_2
   _category.description     
;              Data items in the DATABASE_2 category record details about the
               database identifiers of the data block.

               These data items are assigned by database managers and should
               only appear in a data block if they originate from that source.

               The name of this category, DATABASE_2, arose because the
               category name DATABASE was already in use in the core CIF
               dictionary, but was used differently from the way it needed
               to be used in the mmCIF dictionary. Since CIF data names
               cannot be changed once they have been adopted, a new category
               had to be created.
;

   _category.id              database_2
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_database_2.database_id"  
     "_database_2.database_code"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    _database_2.database_id                'PDB'
    _database_2.database_code              '5HVP'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  database_2
   #
save_
#
save__database_2.database_id
   _item_description.description  "              An abbreviation that identifies the database."
   #
   _item.name            "_database_2.database_id"
   _item.category_id     database_2
   _item.mandatory_code  yes
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database.code_CAS"   replaces  
     "_database.code_CSD"   replaces  
     "_database.code_ICSD"  replaces  
     "_database.code_MDF"   replaces  
     "_database.code_NBS"   replaces  
     "_database.code_PDF"   replaces  
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     AlphaFoldDB             "                                 AlphaFoldDB"  
     EMDB                    "                                 Electron Microscopy Data Bank"  
     ModelArchive            "                                 ModelArchive"  
     MODBASE                 "                                 Database of Comparative Protein Structure Models"  
     NDB                     "                                 Nucleic Acid Database"  
     PDB                     "                                 Protein Data Bank"  
     PDB-Dev                 "                                 PDB-Dev integrative/hybrid methods"  
     RCSB                    "                                 Research Collaboratory for Structural Bioinformatics"  
     SWISS-MODEL_REPOSITORY  "                                 Swiss-Model Repository"  
     EBI                     "                                 European Bioinformatics Institute"  
     PDBE                    "                                 Protein Data Bank Europe"  
     BMRB                    "                                 Biological Magnetic Reference Data Bank"  
     WWPDB                   "                                 Worldwide Protein Data Bank"  
     PDB_ACC                 "                                 Protein Data Bank Versioned Accession"  
   #
save_
#
save__database_2.database_code
   _item_description.description  
;              The code assigned by the database identified in
               _database_2.database_id.
;

   #
   _item.name            "_database_2.database_code"
   _item.category_id     database_2
   _item.mandatory_code  yes
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database.code_CAS"   replaces  
     "_database.code_CSD"   replaces  
     "_database.code_ICSD"  replaces  
     "_database.code_MDF"   replaces  
     "_database.code_NBS"   replaces  
     "_database.code_PDF"   replaces  
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     4HHB  
     3LTQ  
   #
save_
#
save__database_2.pdbx_database_accession
   _item_description.description  
;              Extended accession code issued for for _database_2.database_code assigned by the database identified in
               _database_2.database_id.
;

   #
   _item.name            "_database_2.pdbx_database_accession"
   _item.category_id     database_2
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  pdb_00006lu7
   #
save_
#
save__database_2.pdbx_DOI
   _item_description.description  
;                 Document Object Identifier (DOI) for this entry registered
    with http://crossref.org.
;

   #
   _item.name            "_database_2.pdbx_DOI"
   _item.category_id     database_2
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  10.2210/pdb6lu7/pdb
   #
save_
#
save_database_PDB_caveat
   _category.description     
;              Data items in the DATABASE_PDB_CAVEAT category record details
               about features of the data block flagged as 'caveats' by the
               Protein Data Bank (PDB).

               These data items are included only for consistency with PDB
               format files. They should appear in a data block only if that
               data block was created by reformatting a PDB format file.
;

   _category.id              database_PDB_caveat
   _category.mandatory_code  no
   #
   _category_key.name  "_database_PDB_caveat.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example.
;

   _category_examples.case    
;
    loop_
    _database_PDB_caveat.id
    _database_PDB_caveat.text
    1
    ; THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS
    ;
    2
    ; UNCORRECTABLE AT THIS TIME
    ;
;

   #
save_
#
save__database_PDB_caveat.id
   _item_description.description  "              A unique identifier for the PDB caveat record."
   #
   _item.name            "_database_PDB_caveat.id"
   _item.category_id     database_PDB_caveat
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__database_PDB_caveat.text
   _item_description.description  "              The full text of the PDB caveat record."
   #
   _item.name            "_database_PDB_caveat.text"
   _item.category_id     database_PDB_caveat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_database_PDB_matrix
   _category.description     
;              The DATABASE_PDB_MATRIX category provides placeholders for
               transformation matrices and vectors used by the Protein Data
               Bank (PDB).

               These data items are included only for consistency with older
               PDB format files. They should appear in a data block only if
               that data block was created by reformatting a PDB format file.
;

   _category.id              database_PDB_matrix
   _category.mandatory_code  no
   #
   _category_key.name  "_database_PDB_matrix.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
save_
#
save__database_PDB_matrix.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_database_PDB_matrix.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__database_PDB_matrix.origx[1][1]
   _item_description.description  "              The [1][1] element of the PDB ORIGX matrix."
   #
   _item.name            "_database_PDB_matrix.origx[1][1]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  1.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx[1][2]
   _item_description.description  "              The [1][2] element of the PDB ORIGX matrix."
   #
   _item.name            "_database_PDB_matrix.origx[1][2]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx[1][3]
   _item_description.description  "              The [1][3] element of the PDB ORIGX matrix."
   #
   _item.name            "_database_PDB_matrix.origx[1][3]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx[2][1]
   _item_description.description  "              The [2][1] element of the PDB ORIGX matrix."
   #
   _item.name            "_database_PDB_matrix.origx[2][1]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx[2][2]
   _item_description.description  "              The [2][2] element of the PDB ORIGX matrix."
   #
   _item.name            "_database_PDB_matrix.origx[2][2]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  1.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx[2][3]
   _item_description.description  "              The [2][3] element of the PDB ORIGX matrix."
   #
   _item.name            "_database_PDB_matrix.origx[2][3]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx[3][1]
   _item_description.description  "              The [3][1] element of the PDB ORIGX matrix."
   #
   _item.name            "_database_PDB_matrix.origx[3][1]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx[3][2]
   _item_description.description  "              The [3][2] element of the PDB ORIGX matrix."
   #
   _item.name            "_database_PDB_matrix.origx[3][2]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx[3][3]
   _item_description.description  "              The [3][3] element of the PDB ORIGX matrix."
   #
   _item.name            "_database_PDB_matrix.origx[3][3]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  1.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx_vector[1]
   _item_description.description  "              The [1] element of the PDB ORIGX vector."
   #
   _item.name            "_database_PDB_matrix.origx_vector[1]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx_vector[2]
   _item_description.description  "              The [2] element of the PDB ORIGX vector."
   #
   _item.name            "_database_PDB_matrix.origx_vector[2]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.origx_vector[3]
   _item_description.description  "              The [3] element of the PDB ORIGX vector."
   #
   _item.name            "_database_PDB_matrix.origx_vector[3]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale[1][1]
   _item_description.description  "              The [1][1] element of the PDB SCALE matrix."
   #
   _item.name            "_database_PDB_matrix.scale[1][1]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  1.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale[1][2]
   _item_description.description  "              The [1][2] element of the PDB SCALE matrix."
   #
   _item.name            "_database_PDB_matrix.scale[1][2]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale[1][3]
   _item_description.description  "              The [1][3] element of the PDB SCALE matrix."
   #
   _item.name            "_database_PDB_matrix.scale[1][3]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale[2][1]
   _item_description.description  "              The [2][1] element of the PDB SCALE matrix."
   #
   _item.name            "_database_PDB_matrix.scale[2][1]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale[2][2]
   _item_description.description  "              The [2][2] element of the PDB SCALE matrix."
   #
   _item.name            "_database_PDB_matrix.scale[2][2]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  1.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale[2][3]
   _item_description.description  "              The [2][3] element of the PDB SCALE matrix."
   #
   _item.name            "_database_PDB_matrix.scale[2][3]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale[3][1]
   _item_description.description  "              The [3][1] element of the PDB SCALE matrix."
   #
   _item.name            "_database_PDB_matrix.scale[3][1]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale[3][2]
   _item_description.description  "              The [3][2] element of the PDB SCALE matrix."
   #
   _item.name            "_database_PDB_matrix.scale[3][2]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale[3][3]
   _item_description.description  "              The [3][3] element of the PDB SCALE matrix."
   #
   _item.name            "_database_PDB_matrix.scale[3][3]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  1.0
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale_vector[1]
   _item_description.description  "              The [1] element of the PDB SCALE vector."
   #
   _item.name            "_database_PDB_matrix.scale_vector[1]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale_vector[2]
   _item_description.description  "              The [2] element of the PDB SCALE vector."
   #
   _item.name            "_database_PDB_matrix.scale_vector[2]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_matrix.scale_vector[3]
   _item_description.description  "              The [3] element of the PDB SCALE vector."
   #
   _item.name            "_database_PDB_matrix.scale_vector[3]"
   _item.category_id     database_PDB_matrix
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save_database_PDB_remark
   _category.description     
;              Data items in the DATABASE_PDB_REMARK category record details
               about the data block as archived by the Protein Data Bank (PDB).

               Some data appearing in PDB REMARK records can be
               algorithmically extracted into the appropriate data items
               in the data block.

               These data items are included only for consistency with older
               PDB format files. They should appear in a data block only if
               that data block was created by reformatting a PDB format file.

               NOTE: These remark records in this category are not uniformly
                     annotated by the PDB and may not be consistent with
                     nomenclature or labeling used in the entry.
;

   _category.id              database_PDB_remark
   _category.mandatory_code  no
   #
   _category_key.name  "_database_PDB_remark.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _database_PDB_remark.id
    _database_PDB_remark.text
    3
    ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J.
      KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*).  THE R
      VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION
      RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I).

      RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF
      SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED
      STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE
      WEIGHTS OF THE CORRESPONDING RESTRAINTS)
      DISTANCE RESTRAINTS (ANGSTROMS)
      BOND DISTANCE                            0.018(0.020)
      ANGLE DISTANCE                           0.038(0.030)
      PLANAR 1-4 DISTANCE                      0.043(0.040)
      PLANE RESTRAINT (ANGSTROMS)                0.015(0.020)
      CHIRAL-CENTER RESTRAINT (ANGSTROMS**3)     0.177(0.150)
      NON-BONDED CONTACT RESTRAINTS (ANGSTROMS)
      SINGLE TORSION CONTACT                   0.216(0.500)
      MULTIPLE TORSION CONTACT                 0.207(0.500)
      POSSIBLE HYDROGEN BOND                   0.245(0.500)
      CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES)
      PLANAR (OMEGA)                             2.6(3.0)
      STAGGERED                                 17.4(15.0)
      ORTHONORMAL                               18.1(20.0)
    ;
    4
    ; THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED
      THE CHAIN INDICATORS *A* AND *B*.
    ;
    #  - - - - data truncated for brevity - - - -
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  database_PDB_remark
   #
save_
#
save__database_PDB_remark.id
   _item_description.description  "              A unique identifier for the PDB remark record."
   #
   _item.name            "_database_PDB_remark.id"
   _item.category_id     database_PDB_remark
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__database_PDB_remark.text
   _item_description.description  "              The full text of the PDB remark record."
   #
   _item.name            "_database_PDB_remark.text"
   _item.category_id     database_PDB_remark
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_database_PDB_rev
   _category.description     
;              Data items in the DATABASE_PDB_REV category record details
               about the history of the data block as archived by the Protein
               Data Bank (PDB).

               These data items are assigned by the PDB database managers and
               should only appear in a data block if they originate from that
               source.
;

   _category.id              database_PDB_rev
   _category.mandatory_code  no
   #
   _category_key.name  "_database_PDB_rev.num"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _database_PDB_rev.num
    _database_PDB_rev.author_name
    _database_PDB_rev.date
    _database_PDB_rev.date_original
    _database_PDB_rev.status
    _database_PDB_rev.mod_type
      1  'Fitzgerald, Paula M.D' 1991-10-15  1990-04-30
         'full release'  0
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  database_PDB_rev
   #
save_
#
save__database_PDB_rev.author_name
   _item_description.description  
;              The name of the person responsible for submitting this revision
               to the PDB.

               The family name(s) followed by a comma precedes the first
               name(s) or initial(s).
;

   #
   _item.name            "_database_PDB_rev.author_name"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Bleary, Percival R."  
     "O'Neil, F.K."  
     "Van den Bossche, G."  
     "Yang, D.-L."  
     "Simonov, Yu.A"  
   #
save_
#
save__database_PDB_rev.date
   _item_description.description  "              Date the PDB revision took place. Taken from the REVDAT record."
   #
   _item.name            "_database_PDB_rev.date"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__database_PDB_rev.date_original
   _item_description.description  
;              Date the entry first entered the PDB database in the form
               yyyy-mm-dd. Taken from the PDB HEADER record.
;

   #
   _item.name            "_database_PDB_rev.date_original"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  1980-08-21
   #
   _item_related.related_name   "_pdbx_database_status.recvd_initial_deposition_date"
   _item_related.function_code  replacedby
   #
save_
#
save__database_PDB_rev.mod_type
   _item_description.description  
;              A code taken from the REVDAT record classifying common types of entry
               revisions.
;

   #
   _item.name            "_database_PDB_rev.mod_type"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     0  "initial entry"  
     1  "all other types of modification"  
     2  "modifications to CONECT records"  
     3  
;                                     modifications affecting the coordinates
                                      or their transforms (CRYST1, ORIGX, SCALE,
                                      MTRIX, TVECT, ATOM, HETATM, SIGATM
                                      records)
;
  
     4  
;
                                   layer 1 to layer 2 revision which may affect
                                   all record types
;
  
     5  "data uniformity processing"  
   #
save_
#
save__database_PDB_rev.num
   _item_description.description  
;              The value of _database_PDB_rev.num must uniquely and
               sequentially identify a record in the DATABASE_PDB_REV list.

               Note that this item must be a number and that modification
               numbers are assigned in increasing numerical order.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_database_PDB_rev.num"             database_PDB_rev         yes  
     "_database_PDB_rev_record.rev_num"  database_PDB_rev_record  yes  
   #
   _item_linked.child_name   "_database_PDB_rev_record.rev_num"
   _item_linked.parent_name  "_database_PDB_rev.num"
   #
   _item_type.code  int
   #
save_
#
save__database_PDB_rev.replaced_by
   _item_description.description  
;              The PDB code for a subsequent PDB entry that replaced the
               PDB file corresponding to this data block.
;

   #
   _item.name            "_database_PDB_rev.replaced_by"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__database_PDB_rev.replaces
   _item_description.description  
;              The PDB code for a previous PDB entry that was replaced by
               the PDB file corresponding to this data block.
;

   #
   _item.name            "_database_PDB_rev.replaces"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__database_PDB_rev.status
   _item_description.description  "              The status of this revision."
   #
   _item.name            "_database_PDB_rev.status"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     "in preparation"  
     prerelease  
     "full release"  
     obsolete  
   #
save_
#
save_database_PDB_rev_record
   _category.description     
;              Data items in the DATABASE_PDB_REV_RECORD category record
               details about specific record types that were changed in a
               given revision of a PDB entry.

               These data items are assigned by the PDB database managers and
               should only appear in a data block if they originate from that
               source.
;

   _category.id              database_PDB_rev_record
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_database_PDB_rev_record.rev_num"  
     "_database_PDB_rev_record.type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example.
;

   _category_examples.case    
;
    loop_
    _database_PDB_rev_record.rev_num
    _database_PDB_rev_record.type
    _database_PDB_rev_record.details
      1  CONECT
    ; Error fix - incorrect connection between
      atoms 2312 and 2317
    ;
      2  MATRIX  'For consistency with 1995-08-04 style-guide'
      3  ORIGX   'Based on new data from author'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  database_PDB_rev_record
   #
save_
#
save__database_PDB_rev_record.details
   _item_description.description  
;              A description of special aspects of the revision of records in
               this PDB entry.
;

   #
   _item.name            "_database_PDB_rev_record.details"
   _item.category_id     database_PDB_rev_record
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Based on new data from author"  
     "For consistency with 1995-08-04 style-guide"  
     "For consistency with structural class"  
   #
save_
#
save__database_PDB_rev_record.rev_num
   _item_description.description  
;              This data item is a pointer to _database_PDB_rev.num in the
               DATABASE_PDB_REV category.
;

   #
   _item.name            "_database_PDB_rev_record.rev_num"
   _item.mandatory_code  yes
   #
save_
#
save__database_PDB_rev_record.type
   _item_description.description  
;              The types of records that were changed in this revision to a
               PDB entry.
;

   #
   _item.name            "_database_PDB_rev_record.type"
   _item.category_id     database_PDB_rev_record
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     CRYST1  
     SCALE   
     MTRIX   
     ATOM    
     HETATM  
   #
save_
#
save_database_PDB_tvect
   _category.description     
;              The DATABASE_PDB_TVECT category provides placeholders for
               the TVECT matrices and vectors used by the Protein Data
               Bank (PDB).

               These data items are included only for consistency with older
               PDB format files. They should appear in a data block only if
               the data block was created by reformatting a PDB format file.
;

   _category.id              database_PDB_tvect
   _category.mandatory_code  no
   #
   _category_key.name  "_database_PDB_tvect.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
save_
#
save__database_PDB_tvect.details
   _item_description.description  "              A description of special aspects of this TVECT."
   #
   _item.name            "_database_PDB_tvect.details"
   _item.category_id     database_PDB_tvect
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__database_PDB_tvect.id
   _item_description.description  
;              The value of _database_PDB_tvect.id must uniquely identify a
               record in the DATABASE_PDB_TVECT list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_database_PDB_tvect.id"
   _item.category_id     database_PDB_tvect
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__database_PDB_tvect.vector[1]
   _item_description.description  "              The [1] element of the PDB TVECT vector."
   #
   _item.name            "_database_PDB_tvect.vector[1]"
   _item.category_id     database_PDB_tvect
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_tvect.vector[2]
   _item_description.description  "              The [2] element of the PDB TVECT vector."
   #
   _item.name            "_database_PDB_tvect.vector[2]"
   _item.category_id     database_PDB_tvect
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__database_PDB_tvect.vector[3]
   _item_description.description  "              The [3] element of the PDB TVECT vector."
   #
   _item.name            "_database_PDB_tvect.vector[3]"
   _item.category_id     database_PDB_tvect
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save_diffrn
   _category.description     
;              Data items in the DIFFRN category record details about the
               diffraction data and their measurement.
;

   _category.id              diffrn
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    _diffrn.id                            'Set1'
    _diffrn.ambient_temp                   293.0
    _diffrn.ambient_environment
    ; Mother liquor from the reservoir of the vapor diffusion
      experiment, mounted in room air
    ;
    _diffrn.crystal_support
    ; 0.7 mm glass capillary, sealed with dental wax
    ;
    _diffrn.crystal_treatment
    ; Equilibrated in rotating anode radiation enclosure for
      18 hours prior to beginning of data collection
    ;
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
                Acta Cryst. C47, 2276-2277].
;
  
;
    _diffrn.id                            'd1'
    _diffrn.details
    ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per
       min. Background counts for 5 sec on each side every scan.
    ;

    _diffrn.ambient_temp                293
;
  
   #
save_
#
save__diffrn.ambient_environment
   _item_description.description  "              The gas or liquid surrounding the sample, if not air."
   #
   _item.name            "_diffrn.ambient_environment"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_ambient_environment"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__diffrn.ambient_temp
   _item_description.description  
;              The mean temperature in kelvins at which the intensities were
               measured.
;

   #
   _item.name            "_diffrn.ambient_temp"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_diffrn.ambient_temp"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_diffrn.ambient_temp"
   _pdbx_item_description.description  "The usual temperature when using cold nitrogen gas stream is around T=100 K"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_diffrn.ambient_temp"   80   80  
     "_diffrn.ambient_temp"   80  300  
     "_diffrn.ambient_temp"  300  300  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     450.0  0.0  
       0.0  0.0  
   #
   _item_related.related_name   "_diffrn.ambient_temp_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  kelvins
   #
   _item_aliases.alias_name  "_diffrn_ambient_temperature"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__diffrn.ambient_temp_details
   _item_description.description  
;              A description of special aspects of temperature control during
               data collection.
;

   #
   _item.name            "_diffrn.ambient_temp_details"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__diffrn.ambient_temp_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _diffrn.ambient_temp.
;

   #
   _item.name            "_diffrn.ambient_temp_esd"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_related.related_name   "_diffrn.ambient_temp"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
save_
#
save__diffrn.crystal_id
   _item_description.description  
;              This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;

   #
   _item.name            "_diffrn.crystal_id"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_refln_crystal_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__diffrn.crystal_support
   _item_description.description  
;              The physical device used to support the crystal during data
               collection.
;

   #
   _item.name            "_diffrn.crystal_support"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "glass capillary"  
     "quartz capillary"  
     fiber  
     "metal loop"  
   #
save_
#
save__diffrn.crystal_treatment
   _item_description.description  
;              Remarks about how the crystal was treated prior to intensity
               measurement. Particularly relevant when intensities were
               measured at low temperature.
;

   #
   _item.name            "_diffrn.crystal_treatment"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_crystal_treatment"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "equilibrated in hutch for 24 hours"  
     "flash frozen in liquid nitrogen"  
     "slow cooled with direct air stream"  
   #
save_
#
save__diffrn.details
   _item_description.description  
;              Special details of the diffraction measurement process. Should
               include information about source instability, crystal motion,
               degradation and so on.
;

   #
   _item.name            "_diffrn.details"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_diffrn.details"
   _pdbx_item_description.description  "Indicate anything special or unique about the data collection"
   #
   _item_aliases.alias_name  "_diffrn_special_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__diffrn.id
   _item_description.description  
;              This data item uniquely identifies a set of diffraction
               data.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_diffrn.id"                        diffrn                 yes  
     "_diffrn_detector.diffrn_id"        diffrn_detector        yes  
     "_diffrn_measurement.diffrn_id"     diffrn_measurement     yes  
     "_diffrn_orient_matrix.diffrn_id"   diffrn_orient_matrix   yes  
     "_diffrn_orient_refln.diffrn_id"    diffrn_orient_refln    yes  
     "_diffrn_radiation.diffrn_id"       diffrn_radiation       yes  
     "_diffrn_refln.diffrn_id"           diffrn_refln           yes  
     "_diffrn_reflns.diffrn_id"          diffrn_reflns          yes  
     "_diffrn_source.diffrn_id"          diffrn_source          yes  
     "_diffrn_standard_refln.diffrn_id"  diffrn_standard_refln  yes  
     "_diffrn_standards.diffrn_id"       diffrn_standards       yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_diffrn_detector.diffrn_id"        "_diffrn.id"  
     "_diffrn_measurement.diffrn_id"     "_diffrn.id"  
     "_diffrn_orient_matrix.diffrn_id"   "_diffrn.id"  
     "_diffrn_orient_refln.diffrn_id"    "_diffrn.id"  
     "_diffrn_radiation.diffrn_id"       "_diffrn.id"  
     "_diffrn_refln.diffrn_id"           "_diffrn.id"  
     "_diffrn_reflns.diffrn_id"          "_diffrn.id"  
     "_diffrn_source.diffrn_id"          "_diffrn.id"  
     "_diffrn_standard_refln.diffrn_id"  "_diffrn.id"  
     "_diffrn_standards.diffrn_id"       "_diffrn.id"  
   #
   _item_type.code  code
   #
save_
#
save_diffrn_attenuator
   _category.description     
;              Data items in the DIFFRN_ATTENUATOR category record details
               about the diffraction attenuator scales employed.
;

   _category.id              diffrn_attenuator
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_attenuator.code"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;

   _category_examples.case    
;
    _diffrn_attenuator.code        1
    _diffrn_attenuator.scale       16.976
;

   #
save_
#
save__diffrn_attenuator.code
   _item_description.description  
;              A code associated with a particular attenuator setting. This
               code is referenced by the _diffrn_refln.attenuator_code which is
               stored with the diffraction data. See _diffrn_attenuator.scale.
;

   #
   _item.name            "_diffrn_attenuator.code"
   _item.category_id     diffrn_attenuator
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_attenuator_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_linked.child_name   "_diffrn_refln.attenuator_code"
   _item_linked.parent_name  "_diffrn_attenuator.code"
   #
   _item_type.code  code
   #
save_
#
save__diffrn_attenuator.scale
   _item_description.description  
;              The scale factor applied when an intensity measurement is
               reduced by an attenuator identified by _diffrn_attenuator.code.
               The measured intensity must be multiplied by this scale to
                convert it to the same scale as unattenuated intensities.
;

   #
   _item.name            "_diffrn_attenuator.scale"
   _item.category_id     diffrn_attenuator
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_attenuator_scale"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save_diffrn_detector
   _category.description     
;              Data items in the DIFFRN_DETECTOR category describe the
               detector used to measure the scattered radiation, including
               any analyser and post-sample collimation.
;

   _category.id              diffrn_detector
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_detector.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    _diffrn_detector.diffrn_id             'd1'
    _diffrn_detector.detector              'multiwire'
    _diffrn_detector.type                  'Siemens'
;

   #
save_
#
save__diffrn_detector.details
   _item_description.description  "              A description of special aspects of the radiation detector."
   #
   _item.name            "_diffrn_detector.details"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_detector_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_diffrn_detector.details"
   _pdbx_item_description.description  "Decribe the optics used in the experiment"
   #
save_
#
save__diffrn_detector.detector
   _item_description.description  "              The general class of the radiation detector."
   #
   _item.name            "_diffrn_detector.detector"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_diffrn_radiation_detector"  cifdic.c91    1.0  
     "_diffrn_detector"            cif_core.dic  2.0  
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "photographic film"  
     "scintillation counter"  
     "CCD plate"  
     "BF~3~ counter"  
   #
   _pdbx_item.name            "_diffrn_detector.detector"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_diffrn_detector.detector"
   _pdbx_item_description.description  "Describe the detector used from the pulldown list"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn_detector.detector"  "AREA DETECTOR"                .  
     "_diffrn_detector.detector"  CCD                            .  
     "_diffrn_detector.detector"  CMOS                           .  
     "_diffrn_detector.detector"  DIFFRACTOMETER                 .  
     "_diffrn_detector.detector"  "ELECTRON DETECTOR"            .  
     "_diffrn_detector.detector"  FILM                           .  
     "_diffrn_detector.detector"  "FLAT PANEL"                   .  
     "_diffrn_detector.detector"  "IMAGE PLATE"                  .  
     "_diffrn_detector.detector"  MICROGAP                       .  
     "_diffrn_detector.detector"  "OSCILLATION CAMERA"           .  
     "_diffrn_detector.detector"  "POSITION SENSITIVE DETECTOR"  .  
     "_diffrn_detector.detector"  PIXEL                          .  
     "_diffrn_detector.detector"  SCINTILLATION                  .  
     "_diffrn_detector.detector"  "STORAGE PHOSPHORS"            .  
   #
save_
#
save__diffrn_detector.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_detector.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_detector.type
   _item_description.description  "              The make, model or name of the detector device used."
   #
   _item.name            "_diffrn_detector.type"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_detector_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _pdbx_item.name            "_diffrn_detector.type"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_diffrn_detector.type"
   _pdbx_item_description.description  "The type of detector used. Such values include CCD, image plate, ...."
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn_detector.type"  "5ATM 3HE, CURVED 120X30 DEGREES"  "POSITION SENSITIVE DETECTOR"  
     "_diffrn_detector.type"  "ADSC HF-4M"                       PIXEL  
     "_diffrn_detector.type"  "ADSC QUANTUM 1"                   CCD  
     "_diffrn_detector.type"  "ADSC QUANTUM 210"                 CCD  
     "_diffrn_detector.type"  "ADSC QUANTUM 210r"                CCD  
     "_diffrn_detector.type"  "ADSC QUANTUM 270"                 CCD  
     "_diffrn_detector.type"  "ADSC QUANTUM 315"                 CCD  
     "_diffrn_detector.type"  "ADSC QUANTUM 315r"                CCD  
     "_diffrn_detector.type"  "ADSC QUANTUM 4"                   CCD  
     "_diffrn_detector.type"  "ADSC QUANTUM 4r"                  CCD  
     "_diffrn_detector.type"  "AGILENT ATLAS CCD"                CCD  
     "_diffrn_detector.type"  "AGILENT EOS CCD"                  CCD  
     "_diffrn_detector.type"  "AGILENT TITAN CCD"                CCD  
     "_diffrn_detector.type"  AGIPD                              PIXEL  
     "_diffrn_detector.type"  "APEX II CCD"                      CCD  
     "_diffrn_detector.type"  "ASI Timepix"                      "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  BIODIFF                            "IMAGE PLATE"  
     "_diffrn_detector.type"  BIX-3                              "IMAGE PLATE"  
     "_diffrn_detector.type"  BIX-4                              "IMAGE PLATE"  
     "_diffrn_detector.type"  "Brandeis B4"                      CCD  
     "_diffrn_detector.type"  "Bruker AXIOM 200"                 CCD  
     "_diffrn_detector.type"  "Bruker PHOTON II"                 PIXEL  
     "_diffrn_detector.type"  "Bruker PHOTON III"                PIXEL  
     "_diffrn_detector.type"  "Bruker DIP-6040"                  .  
     "_diffrn_detector.type"  "BRUKER PHOTON 100"                CMOS  
     "_diffrn_detector.type"  "BRUKER SMART 2000"                CCD  
     "_diffrn_detector.type"  "BRUKER SMART 6000"                CCD  
     "_diffrn_detector.type"  "BRUKER SMART 6500"                CCD  
     "_diffrn_detector.type"  "Bruker Platinum 135"              CCD  
     "_diffrn_detector.type"  CUSTOM-MADE                        .  
     "_diffrn_detector.type"  "CS-PAD CXI-1"                     PIXEL  
     "_diffrn_detector.type"  "CS-PAD CXI-2"                     PIXEL  
     "_diffrn_detector.type"  "CS-PAD XPP"                       PIXEL  
     "_diffrn_detector.type"  "Cyberstar LaBr3"                  SCINTILLATION  
     "_diffrn_detector.type"  "DECTRIS ARINA"                    "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "DECTRIS ELA"                      "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "DECTRIS EIGER R 1M"               PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER R 4M"               PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER X 500K"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER X 1M"               PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER X 4M"               PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER X 9M"               PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER X 16M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 R 500K"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 R 1M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 R 4M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 S 1M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 S 4M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 S 9M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 S 16M"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 X 500K"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 X 1M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 X 4M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 X 9M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 X CdTe 9M"         PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 X CdTe 16M"        PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 X 16M"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 XE 9M"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 XE 16M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 XE CdTe 9M"        PIXEL  
     "_diffrn_detector.type"  "DECTRIS EIGER2 XE CdTe 16M"       PIXEL  
     "_diffrn_detector.type"  "DECTRIS MYTHEN2 R 1K"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS MYTHEN2 R 1D"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS MYTHEN2 X 1K"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS MYTHEN2 X 1D"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS 1M"               PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS 200K"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS 300K"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS 2M"               PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS 2M-F"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS 6M"               PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS 6M-F"             PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS 12M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS 12M-DLS"          PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 100K-M"          PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 2M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 6M"              PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 R 100K-A"        PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 R 200K-A"        PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 R 300K"          PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 R 300K-W"        PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 R 1M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 R CdTe 300K"     PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 R CdTe 300K-W"   PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 S 1M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 S 2M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 S 6M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X 100K-A"        PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X 200K-A"        PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X 300K"          PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X 300K-W"        PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X 1M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X 2M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X 6M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X CdTe 300K"     PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X CdTe 300K-W"   PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X CdTe 1M"       PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS3 X CdTe 2M"       PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 R CdTe 260K"     PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 R CdTe 260K-W"   PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 R CdTe 1M"       PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 X 1M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 X 2M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 X 4M"            PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 X CdTe 2M"       PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 X CdTe 4M"       PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 XE 2M"           PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 XE 4M"           PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 XE CdTe 2M"      PIXEL  
     "_diffrn_detector.type"  "DECTRIS PILATUS4 XE CdTe 4M"      PIXEL  
     "_diffrn_detector.type"  "DECTRIS QUADRO"                   "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "DECTRIS SINGLA"                   "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "DIRECT ELECTRON APOLLO"           "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "DIRECT ELECTRON DE-20"            "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "DIRECT ELECTRON DE-64"            "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  ENRAF-NONIUS                       .  
     "_diffrn_detector.type"  "ENRAF-NONIUS CAD4"                DIFFRACTOMETER  
     "_diffrn_detector.type"  "ENRAF-NONIUS FAST"                DIFFRACTOMETER  
     "_diffrn_detector.type"  "FEI CETA"                         "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "FEI EAGLE"                        "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "FEI FALCON III"                   "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "FEI FALCON IV"                    "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "ESRF FreLoN"                      CCD  
     "_diffrn_detector.type"  FUJI                               "IMAGE PLATE"  
     "_diffrn_detector.type"  "GATAN ALPINE VISTA"               "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN CLEARVIEW"                  "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN K2 BASE"                    "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN K2 IS"                      "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN K2 SUMMIT"                  "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN K3"                         "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN K3 IS BASE"                 "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN K3 IS"                      "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN METRO"                      "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN ONEVIEW"                    "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN RIO 4"                      "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN RIO 9"                      "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN RIO 16"                     "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN ULTRASCAN 1000"             "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "GATAN ULTRASCAN 4000"             "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  HENDRIX-LENTFER                    .  
     "_diffrn_detector.type"  "Hamamatsu C10158DK"               .  
     "_diffrn_detector.type"  iBIX                               DIFFRACTOMETER  
     "_diffrn_detector.type"  KODAK                              .  
     "_diffrn_detector.type"  "KODAK SO-163 FILM"                "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "LADI III"                         .  
     "_diffrn_detector.type"  "MAATEL BIODIFF"                   .  
     "_diffrn_detector.type"  "MAATEL IMAGINE"                   .  
     "_diffrn_detector.type"  "MAC Science DIP-2000"             "IMAGE PLATE"  
     "_diffrn_detector.type"  "MAC Science DIP-2030"             "IMAGE PLATE"  
     "_diffrn_detector.type"  "MAC Science DIP-3000"             "IMAGE PLATE"  
     "_diffrn_detector.type"  "MAC Science DIP-320"              "IMAGE PLATE"  
     "_diffrn_detector.type"  "MAC Science DIP-420 scanner"      "IMAGE PLATE"  
     "_diffrn_detector.type"  MACSCIENCE                         .  
     "_diffrn_detector.type"  "MACSCIENCE DIP100"                "IMAGE PLATE"  
     "_diffrn_detector.type"  "MACSCIENCE DIP100S"               "IMAGE PLATE"  
     "_diffrn_detector.type"  "MAR CCD 130 mm"                   CCD  
     "_diffrn_detector.type"  "MAR CCD 165 mm"                   CCD  
     "_diffrn_detector.type"  "MAR CCD 300 mm"                   CCD  
     "_diffrn_detector.type"  "MAR scanner 180 mm plate"         "IMAGE PLATE"  
     "_diffrn_detector.type"  "MAR scanner 300 mm plate"         "IMAGE PLATE"  
     "_diffrn_detector.type"  "MAR scanner 345 mm plate"         "IMAGE PLATE"  
     "_diffrn_detector.type"  "MAR555 FLAT PANEL"                "IMAGE PLATE"  
     "_diffrn_detector.type"  "MARMOSAIC 225 mm CCD"             CCD  
     "_diffrn_detector.type"  "MARMOSAIC 300 mm CCD"             CCD  
     "_diffrn_detector.type"  "MARMOSAIC 325 mm CCD"             CCD  
     "_diffrn_detector.type"  MARRESEARCH                        .  
     "_diffrn_detector.type"  "Malvern Panalytical PIXcel 1D"    PIXEL  
     "_diffrn_detector.type"  MPCCD                              CCD  
     "_diffrn_detector.type"  NICOLET                            .  
     "_diffrn_detector.type"  "NICOLET P3"                       .  
     "_diffrn_detector.type"  "NICOLET P3X"                      .  
     "_diffrn_detector.type"  NOIR-1                             .  
     "_diffrn_detector.type"  "NONIUS CAD4"                      CCD  
     "_diffrn_detector.type"  "Nonius Kappa CCD"                 CCD  
     "_diffrn_detector.type"  "ORNL ANGER CAMERA"                .  
     "_diffrn_detector.type"  "OXFORD ONYX CCD"                  CCD  
     "_diffrn_detector.type"  "OXFORD RUBY CCD"                  CCD  
     "_diffrn_detector.type"  "OXFORD SAPPHIRE CCD"              CCD  
     "_diffrn_detector.type"  "OXFORD TITAN CCD"                 CCD  
     "_diffrn_detector.type"  PHILLIPS                           .  
     "_diffrn_detector.type"  "PRINCETON 2K"                     .  
     "_diffrn_detector.type"  "PSI JUNGFRAU 1M"                  PIXEL  
     "_diffrn_detector.type"  "PSI JUNGFRAU 4M"                  PIXEL  
     "_diffrn_detector.type"  "PSI JUNGFRAU 8M"                  PIXEL  
     "_diffrn_detector.type"  "PSI JUNGFRAU 9M"                  PIXEL  
     "_diffrn_detector.type"  "PSI JUNGFRAU 10M"                 PIXEL  
     "_diffrn_detector.type"  "PSI JUNGFRAU 16M"                 PIXEL  
     "_diffrn_detector.type"  "PSI PILATUS 6M"                   PIXEL  
     "_diffrn_detector.type"  "RAYONIX MX-225"                   CCD  
     "_diffrn_detector.type"  "RAYONIX MX-300"                   CCD  
     "_diffrn_detector.type"  "RAYONIX MX-325"                   CCD  
     "_diffrn_detector.type"  "RAYONIX MX170-HS"                 CCD  
     "_diffrn_detector.type"  "RAYONIX MX225-HS"                 CCD  
     "_diffrn_detector.type"  "RAYONIX MX300-HS"                 CCD  
     "_diffrn_detector.type"  "RAYONIX MX340-HS"                 CCD  
     "_diffrn_detector.type"  "RAYONIX MX425-HS"                 CCD  
     "_diffrn_detector.type"  "RAYONIX MX225HE"                  CCD  
     "_diffrn_detector.type"  "RAYONIX MX300HE"                  CCD  
     "_diffrn_detector.type"  "RAYONIX MX325HE"                  CCD  
     "_diffrn_detector.type"  "RAYONIX SX-165mm"                 CCD  
     "_diffrn_detector.type"  "RDI CMOS_8M"                      CMOS  
     "_diffrn_detector.type"  RIGAKU                             .  
     "_diffrn_detector.type"  "RIGAKU AFC-5R"                    .  
     "_diffrn_detector.type"  "RIGAKU AFC-6R"                    .  
     "_diffrn_detector.type"  "RIGAKU AFC-6S"                    .  
     "_diffrn_detector.type"  "RIGAKU AFC11"                     .  
     "_diffrn_detector.type"  "RIGAKU AFC11-KAPPA"               .  
     "_diffrn_detector.type"  "RIGAKU AFC9"                      .  
     "_diffrn_detector.type"  "RIGAKU HyPix-3000"                PIXEL  
     "_diffrn_detector.type"  "RIGAKU HyPix-6000HE"              PIXEL  
     "_diffrn_detector.type"  "RIGAKU HyPix-Arc 100"             PIXEL  
     "_diffrn_detector.type"  "RIGAKU HyPix-Arc 150"             PIXEL  
     "_diffrn_detector.type"  "RIGAKU JUPITER 140"               CCD  
     "_diffrn_detector.type"  "RIGAKU JUPITER 210"               CCD  
     "_diffrn_detector.type"  "RIGAKU MERCURY"                   CCD  
     "_diffrn_detector.type"  "RIGAKU RAXIS"                     "IMAGE PLATE"  
     "_diffrn_detector.type"  "RIGAKU RAXIS HR"                  "IMAGE PLATE"  
     "_diffrn_detector.type"  "RIGAKU RAXIS HTC"                 "IMAGE PLATE"  
     "_diffrn_detector.type"  "RIGAKU RAXIS II"                  "IMAGE PLATE"  
     "_diffrn_detector.type"  "RIGAKU RAXIS IIC"                 "IMAGE PLATE"  
     "_diffrn_detector.type"  "RIGAKU RAXIS IV"                  "IMAGE PLATE"  
     "_diffrn_detector.type"  "RIGAKU RAXIS IV++"                "IMAGE PLATE"  
     "_diffrn_detector.type"  "RIGAKU RAXIS V"                   "IMAGE PLATE"  
     "_diffrn_detector.type"  "RIGAKU RAXIS VII"                 "IMAGE PLATE"  
     "_diffrn_detector.type"  "RIGAKU SATURN 70"                 CCD  
     "_diffrn_detector.type"  "RIGAKU SATURN 724"                CCD  
     "_diffrn_detector.type"  "RIGAKU SATURN 92"                 CCD  
     "_diffrn_detector.type"  "RIGAKU SATURN 944"                CCD  
     "_diffrn_detector.type"  "RIGAKU SATURN 944+"               CCD  
     "_diffrn_detector.type"  "RIGAKU SATURN A200"               CCD  
     "_diffrn_detector.type"  "SLAC ePix100"                     PIXEL  
     "_diffrn_detector.type"  "SLAC ePix10k"                     PIXEL  
     "_diffrn_detector.type"  "SLAC ePix10k 2M"                  PIXEL  
     "_diffrn_detector.type"  SBC-2                              .  
     "_diffrn_detector.type"  SBC-3                              .  
     "_diffrn_detector.type"  SDMS                               .  
     "_diffrn_detector.type"  SIEMENS                            .  
     "_diffrn_detector.type"  "SIEMENS 2-D"                      .  
     "_diffrn_detector.type"  "SIEMENS AED2"                     .  
     "_diffrn_detector.type"  "SIEMENS FOUR-CIRCLE"              .  
     "_diffrn_detector.type"  "SIEMENS HI-STAR"                  .  
     "_diffrn_detector.type"  "SIEMENS P4"                       .  
     "_diffrn_detector.type"  SIEMENS-NICOLET                    .  
     "_diffrn_detector.type"  "SIEMENS-NICOLET X100"             .  
     "_diffrn_detector.type"  SIEMENS-XENTRONICS                 .  
     "_diffrn_detector.type"  "STFC Large Pixel Detector"        PIXEL  
     "_diffrn_detector.type"  STOE                               .  
     "_diffrn_detector.type"  "STOE-SIEMENS AED2"                .  
     "_diffrn_detector.type"  SYNTEX                             .  
     "_diffrn_detector.type"  "TFS FALCON 4i"                    "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "TVIPS TEMCAM-F224"                "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "TVIPS TEMCAM-F415"                "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "TVIPS TEMCAM-F416"                "ELECTRON DETECTOR"  
     "_diffrn_detector.type"  "UCSD MARK II"                     .  
     "_diffrn_detector.type"  "UCSD MARK III"                    .  
     "_diffrn_detector.type"  WEISSENBERG                        .  
     "_diffrn_detector.type"  XENTRONICS                         .  
   #
save_
#
save_diffrn_measurement
   _category.description     
;              Data items in the DIFFRN_MEASUREMENT category record details
               about the device used to orient and/or position the crystal
               during data measurement and the manner in which the diffraction
               data were measured.
;

   _category.id              diffrn_measurement
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_measurement.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    _diffrn_measurement.diffrn_id          'd1'
    _diffrn_measurement.device             '3-circle camera'
    _diffrn_measurement.device_type        'Supper model x'
    _diffrn_measurement.device_details     'none'
    _diffrn_measurement.method             'omega scan'
    _diffrn_measurement.details
    ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm,
      detector angle 22.5 degrees
    ;
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    _diffrn_measurement.diffrn_id       's1'
    _diffrn_measurement.device_type
                              'Philips PW1100/20 diffractometer'
    _diffrn_measurement.method          \q/2\q
;
  
   #
save_
#
save__diffrn_measurement.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_measurement.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_measurement.details
   _item_description.description  "              A description of special aspects of the intensity measurement."
   #
   _item.name            "_diffrn_measurement.details"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_measurement_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 440 frames, 0.20 degrees, 150 sec, detector
                                  distance 12 cm, detector angle 22.5 degrees
;

   #
save_
#
save__diffrn_measurement.device
   _item_description.description  
;              The general class of  goniometer or device used to support and
               orient the specimen.
;

   #
   _item.name            "_diffrn_measurement.device"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_measurement_device"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "3-circle camera"  
     "4-circle camera"  
     "kappa-geometry camera"  
     "oscillation camera"  
     "precession camera"  
   #
save_
#
save__diffrn_measurement.device_details
   _item_description.description  
;              A description of special aspects of the device used to measure
               the diffraction intensities.
;

   #
   _item.name            "_diffrn_measurement.device_details"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_measurement_device_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 commercial goniometer modified locally to
                                 allow for 90\% \t arc
;

   #
save_
#
save__diffrn_measurement.device_type
   _item_description.description  
;              The make, model or name of the measurement device
               (goniometer) used.
;

   #
   _item.name            "_diffrn_measurement.device_type"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_measurement_device_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Supper model q"  
     "Huber model r"  
     "Enraf-Nonius model s"  
     homemade  
   #
save_
#
save__diffrn_measurement.method
   _item_description.description  "              Method used to measure intensities."
   #
   _item.name            "_diffrn_measurement.method"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_measurement_method"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "profile data from theta/2theta scans"
   #
save_
#
save__diffrn_measurement.specimen_support
   _item_description.description  
;              The physical device used to support the crystal during data
               collection.
;

   #
   _item.name            "_diffrn_measurement.specimen_support"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_measurement_specimen_support"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "glass capillary"  
     "quartz capillary"  
     fiber  
     "metal loop"  
   #
save_
#
save_diffrn_orient_matrix
   _category.description     
;              Data items in the DIFFRN_ORIENT_MATRIX category record details
               about the orientation matrix used in the measurement of the
               diffraction data.
;

   _category.id              diffrn_orient_matrix
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_orient_matrix.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on CAD-4 diffractometer data obtained for
                Yb(S-C5H4N)2(THF)4.
;

   _category_examples.case    
;
    _diffrn_orient_matrix.diffrn_id    set1
    _diffrn_orient_matrix.type
    ; reciprocal axis matrix, multiplies hkl vector to generate
      diffractometer xyz vector and diffractometer angles
    ;
    _diffrn_orient_matrix.UB[1][1]     -0.071479
    _diffrn_orient_matrix.UB[1][2]      0.020208
    _diffrn_orient_matrix.UB[1][3]      0.039076
    _diffrn_orient_matrix.UB[2][1]      0.035372
    _diffrn_orient_matrix.UB[2][2]      0.056209
    _diffrn_orient_matrix.UB[2][3]      0.078324
    _diffrn_orient_matrix.UB[3][1]     -0.007470
    _diffrn_orient_matrix.UB[3][2]      0.067854
    _diffrn_orient_matrix.UB[3][3]     -0.017832
;

   #
save_
#
save__diffrn_orient_matrix.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_orient_matrix.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_orient_matrix.type
   _item_description.description  
;              A description of the orientation matrix type and how it should
               be applied to define the orientation of the crystal precisely
               with respect to the diffractometer axes.
;

   #
   _item.name            "_diffrn_orient_matrix.type"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__diffrn_orient_matrix.UB[1][1]
   _item_description.description  
;              The [1][1] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation with respect to the
               local diffractometer axes. See also _diffrn_orient_matrix.type.
;

   #
   _item.name            "_diffrn_orient_matrix.UB[1][1]"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_UB_11"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_orient_matrix.UB[1][2]
   _item_description.description  
;              The [1][2] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation with respect to the
               local diffractometer axes. See also _diffrn_orient_matrix.type.
;

   #
   _item.name            "_diffrn_orient_matrix.UB[1][2]"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_UB_12"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_orient_matrix.UB[1][3]
   _item_description.description  
;              The [1][3] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation with respect to the
               local diffractometer axes. See also _diffrn_orient_matrix.type.
;

   #
   _item.name            "_diffrn_orient_matrix.UB[1][3]"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_UB_13"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_orient_matrix.UB[2][1]
   _item_description.description  
;              The [2][1] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation with respect to the
               local diffractometer axes. See also _diffrn_orient_matrix.type.
;

   #
   _item.name            "_diffrn_orient_matrix.UB[2][1]"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_UB_21"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_orient_matrix.UB[2][2]
   _item_description.description  
;              The [2][2] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation with respect to the
               local diffractometer axes. See also _diffrn_orient_matrix.type.
;

   #
   _item.name            "_diffrn_orient_matrix.UB[2][2]"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_UB_22"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_orient_matrix.UB[2][3]
   _item_description.description  
;              The [2][3] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation with respect to the
               local diffractometer axes. See also _diffrn_orient_matrix.type.
;

   #
   _item.name            "_diffrn_orient_matrix.UB[2][3]"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_UB_23"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_orient_matrix.UB[3][1]
   _item_description.description  
;              The [3][1] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation with respect to the
               local diffractometer axes. See also _diffrn_orient_matrix.type.
;

   #
   _item.name            "_diffrn_orient_matrix.UB[3][1]"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_UB_31"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_orient_matrix.UB[3][2]
   _item_description.description  
;              The [3][2] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation with respect to the
               local diffractometer axes. See also _diffrn_orient_matrix.type.
;

   #
   _item.name            "_diffrn_orient_matrix.UB[3][2]"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_UB_32"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_orient_matrix.UB[3][3]
   _item_description.description  
;              The [3][3] element of the 3x3 matrix that defines the dimensions
               of the reciprocal cell and its orientation with respect to the
               local  diffractometer axes. See also _diffrn_orient_matrix.type.
;

   #
   _item.name            "_diffrn_orient_matrix.UB[3][3]"
   _item.category_id     diffrn_orient_matrix
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_matrix_UB_33"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save_diffrn_orient_refln
   _category.description     
;              Data items in the DIFFRN_ORIENT_REFLN category record details
               about the reflections that define the orientation matrix used in
               the measurement of the diffraction intensities.
;

   _category.id              diffrn_orient_refln
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_diffrn_orient_refln.diffrn_id"  
     "_diffrn_orient_refln.index_h"  
     "_diffrn_orient_refln.index_k"  
     "_diffrn_orient_refln.index_l"  
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on CAD-4 diffractometer data obtained for
                Yb(S-C5H4N)2(THF)4.
;

   _category_examples.case    
;
    _diffrn_orient_refln.diffrn_id     myset1
    _diffrn_orient_refln.index_h       2
    _diffrn_orient_refln.index_k       0
    _diffrn_orient_refln.index_l       2
    _diffrn_orient_refln.angle_chi     -28.45
    _diffrn_orient_refln.angle_kappa   -11.32
    _diffrn_orient_refln.angle_omega   5.33
    _diffrn_orient_refln.angle_phi     101.78
    _diffrn_orient_refln.angle_psi     0.00
    _diffrn_orient_refln.angle_theta   10.66
    # ... data abbreviated  ...
;

   #
save_
#
save__diffrn_orient_refln.angle_chi
   _item_description.description  
;              Diffractometer angle chi of a reflection used to
               define the orientation matrix in degrees. See
               _diffrn_orient_matrix.UB[][] and the Miller indices
               in the DIFFRN_ORIENT_REFLN category.
;

   #
   _item.name            "_diffrn_orient_refln.angle_chi"
   _item.category_id     diffrn_orient_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_refln_angle_chi"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_orient_refln.angle_kappa"  
     "_diffrn_orient_refln.angle_omega"  
     "_diffrn_orient_refln.angle_phi"  
     "_diffrn_orient_refln.angle_psi"  
     "_diffrn_orient_refln.angle_theta"  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_orient_refln.angle_kappa
   _item_description.description  
;              Diffractometer angle kappa of a reflection used to
               define the orientation matrix in degrees. See
               _diffrn_orient_matrix.UB[][] and the Miller indices
               in the DIFFRN_ORIENT_REFLN category.
;

   #
   _item.name            "_diffrn_orient_refln.angle_kappa"
   _item.category_id     diffrn_orient_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_refln_angle_kappa"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_orient_refln.angle_chi"  
     "_diffrn_orient_refln.angle_omega"  
     "_diffrn_orient_refln.angle_phi"  
     "_diffrn_orient_refln.angle_psi"  
     "_diffrn_orient_refln.angle_theta"  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_orient_refln.angle_omega
   _item_description.description  
;              Diffractometer angle omega of a reflection used to
               define the orientation matrix in degrees. See
               _diffrn_orient_matrix.UB[][] and the Miller indices in
               the DIFFRN_ORIENT_REFLN category.
;

   #
   _item.name            "_diffrn_orient_refln.angle_omega"
   _item.category_id     diffrn_orient_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_refln_angle_omega"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_orient_refln.angle_chi"  
     "_diffrn_orient_refln.angle_kappa"  
     "_diffrn_orient_refln.angle_phi"  
     "_diffrn_orient_refln.angle_psi"  
     "_diffrn_orient_refln.angle_theta"  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_orient_refln.angle_phi
   _item_description.description  
;              Diffractometer angle phi of a reflection used to
               define the orientation matrix in degrees. See
               _diffrn_orient_matrix.UB[][] and the Miller indices
               in the DIFFRN_ORIENT_REFLN category.
;

   #
   _item.name            "_diffrn_orient_refln.angle_phi"
   _item.category_id     diffrn_orient_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_refln_angle_phi"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_orient_refln.angle_chi"  
     "_diffrn_orient_refln.angle_kappa"  
     "_diffrn_orient_refln.angle_omega"  
     "_diffrn_orient_refln.angle_psi"  
     "_diffrn_orient_refln.angle_theta"  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_orient_refln.angle_psi
   _item_description.description  
;              Diffractometer angle psi of a reflection used to
               define the orientation matrix in degrees. See
               _diffrn_orient_matrix.UB[][] and the Miller indices
               in the DIFFRN_ORIENT_REFLN category.
;

   #
   _item.name            "_diffrn_orient_refln.angle_psi"
   _item.category_id     diffrn_orient_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_refln_angle_psi"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_orient_refln.angle_chi"  
     "_diffrn_orient_refln.angle_kappa"  
     "_diffrn_orient_refln.angle_omega"  
     "_diffrn_orient_refln.angle_phi"  
     "_diffrn_orient_refln.angle_theta"  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_orient_refln.angle_theta
   _item_description.description  
;              Diffractometer angle theta of a reflection used to
               define the orientation matrix in degrees. See
               _diffrn_orient_matrix.UB[][] and the Miller indices
               in the DIFFRN_ORIENT_REFLN category.
;

   #
   _item.name            "_diffrn_orient_refln.angle_theta"
   _item.category_id     diffrn_orient_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_orient_refln_angle_theta"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_orient_refln.angle_chi"  
     "_diffrn_orient_refln.angle_kappa"  
     "_diffrn_orient_refln.angle_omega"  
     "_diffrn_orient_refln.angle_phi"  
     "_diffrn_orient_refln.angle_psi"  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_orient_refln.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_orient_refln.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_orient_refln.index_h
   _item_description.description  
;              Miller index h of a reflection used to define the orientation
               matrix.
;

   #
   _item.name            "_diffrn_orient_refln.index_h"
   _item.category_id     diffrn_orient_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_orient_refln_index_h"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_orient_refln.index_k"  
     "_diffrn_orient_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__diffrn_orient_refln.index_k
   _item_description.description  
;              Miller index k of a reflection used to define the orientation
               matrix.
;

   #
   _item.name            "_diffrn_orient_refln.index_k"
   _item.category_id     diffrn_orient_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_orient_refln_index_k"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_orient_refln.index_h"  
     "_diffrn_orient_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__diffrn_orient_refln.index_l
   _item_description.description  
;              Miller index l of a reflection used to define the orientation
               matrix.
;

   #
   _item.name            "_diffrn_orient_refln.index_l"
   _item.category_id     diffrn_orient_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_orient_refln_index_l"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_orient_refln.index_h"  
     "_diffrn_orient_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save_diffrn_radiation
   _category.description     
;              Data items in the DIFFRN_RADIATION category describe
               the radiation used in measuring the diffraction intensities,
               its collimation and monochromatization before the sample.

               Post-sample treatment of the beam is described by data
               items in the DIFFRN_DETECTOR category.
;

   _category.id              diffrn_radiation
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_radiation.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    _diffrn_radiation.diffrn_id          'set1'
    _diffrn_radiation.collimation        '0.3 mm double pinhole'
    _diffrn_radiation.monochromator      'graphite'
    _diffrn_radiation.type               'Cu K\a'
    _diffrn_radiation.wavelength_id       1
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    _diffrn_radiation.diffrn_id          'set1'
    _diffrn_radiation.wavelength_id    1
    _diffrn_radiation.type             'Cu K\a'
    _diffrn_radiation.monochromator    'graphite'
;
  
   #
save_
#
save__diffrn_radiation.collimation
   _item_description.description  "              The collimation or focusing applied to the radiation."
   #
   _item.name            "_diffrn_radiation.collimation"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_collimation"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "0.3 mm double-pinhole"  
     "0.5 mm"  
     "focusing mirrors"  
   #
save_
#
save__diffrn_radiation.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_radiation.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_radiation.filter_edge
   _item_description.description  "              Absorption edge in angstroms of the radiation filter used."
   #
   _item.name            "_diffrn_radiation.filter_edge"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_filter_edge"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__diffrn_radiation.inhomogeneity
   _item_description.description  
;              Half-width in millimetres of the incident beam in the
               direction perpendicular to the diffraction plane.
;

   #
   _item.name            "_diffrn_radiation.inhomogeneity"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_inhomogeneity"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__diffrn_radiation.monochromator
   _item_description.description  
;              The method used to obtain monochromatic radiation. If a mono-
               chromator crystal is used, the material and the indices of the
               Bragg reflection are specified.
;

   #
   _item.name            "_diffrn_radiation.monochromator"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_monochromator"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Zr filter"  
     "Ge 220"  
     none  
     "equatorial mounted graphite"  
   #
   _pdbx_item_description.name         "_diffrn_radiation.monochromator"
   _pdbx_item_description.description  "Specify the type of monochromator used. Types may include: GOBEL MIRRORS GRAPHITE GRAPHIC CRYSTAL SI(111) SILICON CRYSTAL NI FILTER SUPER DOUBLE MIRRORS SUPER LONG MIRRORS YALE MIRRORS"
   #
save_
#
save__diffrn_radiation.polarisn_norm
   _item_description.description  
;              The angle in degrees, as viewed from the specimen, between the
               perpendicular component of the polarization and the diffraction
               plane. See _diffrn_radiation.polarisn_ratio.
;

   #
   _item.name            "_diffrn_radiation.polarisn_norm"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_polarisn_norm"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_radiation.polarisn_ratio
   _item_description.description  
;              Polarization ratio of the diffraction beam incident on the
               crystal. This is the ratio of the perpendicularly polarized
               to the parallel-polarized component of the radiation. The
               perpendicular component forms an angle of
               _diffrn_radiation.polarisn_norm to the normal to the
               diffraction plane of the sample (i.e. the plane containing
               the incident and reflected beams).
;

   #
   _item.name            "_diffrn_radiation.polarisn_ratio"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_polarisn_ratio"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__diffrn_radiation.probe
   _item_description.description  
;             The nature of the radiation used (i.e. the name of the
              subatomic particle or the region of the electromagnetic
              spectrum). It is strongly recommended that this information
              is given, so that the probe radiation can be simply determined.
;

   #
   _item.name            "_diffrn_radiation.probe"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_probe"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     x-ray     
     neutron   
     electron  
     gamma     
   #
save_
#
save__diffrn_radiation.type
   _item_description.description  
;              The nature of the radiation. This is typically a description
               of the X-ray wavelength in Siegbahn notation.
;

   #
   _item.name            "_diffrn_radiation.type"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     CuK\a  
     "Cu K\a~1~"  
     "Cu K-L~2,3~"  
     white-beam  
   #
save_
#
save__diffrn_radiation.xray_symbol
   _item_description.description  
;              The IUPAC symbol for the X-ray wavelength for the probe
               radiation.
;

   #
   _item.name            "_diffrn_radiation.xray_symbol"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_xray_symbol"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     K-L~3~    "K\a~1~ in older Siegbahn notation"  
     K-L~2~    "K\a~2~ in older Siegbahn notation"  
     K-M~3~    "K\b~1~ in older Siegbahn notation"  
     K-L~2,3~  "use where K-L~3~ and K-L~2~ are not resolved"  
   #
save_
#
save__diffrn_radiation.wavelength_id
   _item_description.description  
;              This data item is a pointer to _diffrn_radiation_wavelength.id
               in the DIFFRN_RADIATION_WAVELENGTH category.
;

   #
   _item.name            "_diffrn_radiation.wavelength_id"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_diffrn_radiation_wavelength
   _category.description     
;              Data items in the DIFFRN_RADIATION_WAVELENGTH category
               describe the wavelength of the radiation used to measure the
               diffraction intensities. Items may be looped to identify
               and assign weights to distinct components of a
               polychromatic beam.
;

   _category.id              diffrn_radiation_wavelength
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_radiation_wavelength.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    _diffrn_radiation_wavelength.id                    1
    _diffrn_radiation_wavelength.wavelength            1.54
    _diffrn_radiation_wavelength.wt                    1.0
;

   #
save_
#
save__diffrn_radiation_wavelength.id
   _item_description.description  
;              The code identifying each value of
               _diffrn_radiation_wavelength.wavelength.
               Items in the DIFFRN_RADIATION_WAVELENGTH category are looped
               when multiple wavelengths are used.

               This code is used to link with the DIFFRN_REFLN category.
               The _diffrn_refln.wavelength_id codes must match one of
               the codes defined in this category.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_diffrn_radiation_wavelength.id"  diffrn_radiation_wavelength  yes  
     "_diffrn_radiation.wavelength_id"  diffrn_radiation             no   
     "_diffrn_refln.wavelength_id"      diffrn_refln                 no   
     "_refln.wavelength_id"             refln                        no   
   #
   _item_aliases.alias_name  "_diffrn_radiation_wavelength_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_diffrn_radiation.wavelength_id"  "_diffrn_radiation_wavelength.id"  
     "_diffrn_refln.wavelength_id"      "_diffrn_radiation_wavelength.id"  
     "_refln.wavelength_id"             "_diffrn_radiation_wavelength.id"  
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     x1    
     x2    
     neut  
   #
save_
#
save__diffrn_radiation_wavelength.wavelength
   _item_description.description  "              The radiation wavelength in angstroms."
   #
   _item.name            "_diffrn_radiation_wavelength.wavelength"
   _item.category_id     diffrn_radiation_wavelength
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_radiation_wavelength"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__diffrn_radiation_wavelength.wt
   _item_description.description  
;              The relative weight of a wavelength identified by the code
               _diffrn_radiation_wavelength.id in the list of wavelengths.
;

   #
   _item.name            "_diffrn_radiation_wavelength.wt"
   _item.category_id     diffrn_radiation_wavelength
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_radiation_wavelength_wt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1.0
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save_diffrn_refln
   _category.description     
;              Data items in the DIFFRN_REFLN category record details about
               the intensities in the diffraction data set
               identified by _diffrn_refln.diffrn_id.

               The DIFFRN_REFLN data items refer to individual intensity
               measurements and must be included in looped lists.

               The DIFFRN_REFLNS data items specify the parameters that apply
               to all intensity  measurements in the particular diffraction
               data set identified by _diffrn_reflns.diffrn_id.
;

   _category.id              diffrn_refln
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_diffrn_refln.diffrn_id"  
     "_diffrn_refln.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on CAD-4 diffractometer data obtained for
                Yb(S-C5H4N)2(THF)4  for data set 'set1' reflection 1102.
;

   _category_examples.case    
;
    _diffrn_refln.diffrn_id            set1
    _diffrn_refln.id                   1102
    _diffrn_refln.wavelength_id        Cu1fixed
    _diffrn_refln.angle_chi            32.21
    _diffrn_refln.angle_kappa          20.12
    _diffrn_refln.angle_omega          11.54
    _diffrn_refln.angle_phi            176.02
    _diffrn_refln.angle_psi            0.00
    _diffrn_refln.angle_theta          23.08
    _diffrn_refln.attenuator_code      'Ni.005'
    _diffrn_refln.counts_bg_1          22
    _diffrn_refln.counts_bg_2          25
    _diffrn_refln.counts_net           3450
    _diffrn_refln.counts_peak          321
    _diffrn_refln.counts_total         3499
    _diffrn_refln.detect_slit_horiz    0.04
    _diffrn_refln.detect_slit_vert     0.02
    _diffrn_refln.elapsed_time         1.00
    _diffrn_refln.index_h              4
    _diffrn_refln.index_k              0
    _diffrn_refln.index_l              2
    _diffrn_refln.intensity_net        202.56
    _diffrn_refln.intensity_sigma      2.18
    _diffrn_refln.scale_group_code     A24
    _diffrn_refln.scan_mode            om
    _diffrn_refln.scan_mode_backgd     mo
    _diffrn_refln.scan_rate            1.2
    _diffrn_refln.scan_time_backgd     900.00
    _diffrn_refln.scan_width           1.0
    _diffrn_refln.sint_over_lambda     0.25426
    _diffrn_refln.standard_code        1
    _diffrn_refln.wavelength           1.54184
;

   #
save_
#
save__diffrn_refln.angle_chi
   _item_description.description  
;              The diffractometer angle chi of a reflection in degrees. This
               angle corresponds to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;

   #
   _item.name            "_diffrn_refln.angle_chi"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_angle_chi"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_refln.angle_kappa
   _item_description.description  
;              The diffractometer angle kappa of a reflection in degrees. This
               angle corresponds to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;

   #
   _item.name            "_diffrn_refln.angle_kappa"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_angle_kappa"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_refln.angle_omega
   _item_description.description  
;              The diffractometer angle omega of a reflection in degrees. This
               angle corresponds to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;

   #
   _item.name            "_diffrn_refln.angle_omega"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_angle_omega"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_refln.angle_phi
   _item_description.description  
;              The diffractometer angle phi of a reflection in degrees. This
               angle corresponds to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;

   #
   _item.name            "_diffrn_refln.angle_phi"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_angle_phi"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_refln.angle_psi
   _item_description.description  
;              The diffractometer angle psi of a reflection in degrees. This
               angle corresponds  to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;

   #
   _item.name            "_diffrn_refln.angle_psi"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_angle_psi"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_refln.angle_theta
   _item_description.description  
;              The diffractometer angle theta of a reflection in degrees. This
               angle corresponds  to the specified orientation matrix
               and the original measured cell before any subsequent cell
               transformations.
;

   #
   _item.name            "_diffrn_refln.angle_theta"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_angle_theta"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_refln.attenuator_code
   _item_description.description  
;              The code identifying the attenuator setting for this reflection.
               This code must match one of the _diffrn_attenuator.code values.
;

   #
   _item.name            "_diffrn_refln.attenuator_code"
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_attenuator_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__diffrn_refln.counts_bg_1
   _item_description.description  
;              The diffractometer counts for the measurement of the background
               before the peak.
;

   #
   _item.name            "_diffrn_refln.counts_bg_1"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_counts_bg_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__diffrn_refln.counts_bg_2
   _item_description.description  
;              The diffractometer counts for the measurement of the background
               after the peak.
;

   #
   _item.name            "_diffrn_refln.counts_bg_2"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_counts_bg_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__diffrn_refln.counts_net
   _item_description.description  
;              The diffractometer counts for the measurement of net counts after
               background removal.
;

   #
   _item.name            "_diffrn_refln.counts_net"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_counts_net"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__diffrn_refln.counts_peak
   _item_description.description  
;              The diffractometer counts for the measurement of counts for the
               peak scan or position.
;

   #
   _item.name            "_diffrn_refln.counts_peak"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_counts_peak"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__diffrn_refln.counts_total
   _item_description.description  
;              The diffractometer counts for the measurement of total counts
               (background plus peak).
;

   #
   _item.name            "_diffrn_refln.counts_total"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_counts_total"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__diffrn_refln.detect_slit_horiz
   _item_description.description  "              Total slit aperture in degrees in the diffraction plane."
   #
   _item.name            "_diffrn_refln.detect_slit_horiz"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_detect_slit_horiz"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     90.0  90.0  
     90.0   0.0  
      0.0   0.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_refln.detect_slit_vert
   _item_description.description  
;              Total slit aperture in degrees perpendicular to the
               diffraction plane.
;

   #
   _item.name            "_diffrn_refln.detect_slit_vert"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_detect_slit_vert"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     90.0  90.0  
     90.0   0.0  
      0.0   0.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_refln.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_refln.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_refln.elapsed_time
   _item_description.description  
;              Elapsed time in minutes from the start of the diffraction
               experiment to the measurement of this intensity.
;

   #
   _item.name            "_diffrn_refln.elapsed_time"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_elapsed_time"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  minutes
   #
save_
#
save__diffrn_refln.id
   _item_description.description  
;              The value of _diffrn_refln.id must uniquely identify the
               reflection in the data set identified by the item
              _diffrn_refln.diffrn_id.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_diffrn_refln.id"
   _item.category_id     diffrn_refln
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_refln.index_h
   _item_description.description  
;              Miller index h of a reflection. The values of
               the Miller indices in the DIFFRN_REFLN category need not match
               the values of the Miller indices in the REFLN category if a
               transformation of the original measured cell has taken place.
               Details of the cell transformation are given in
               _diffrn_reflns.reduction_process. See also
               _diffrn_reflns.transf_matrix[][].
;

   #
   _item.name            "_diffrn_refln.index_h"
   _item.category_id     diffrn_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_refln_index_h"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_refln.index_h"  
     "_diffrn_refln.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__diffrn_refln.index_k
   _item_description.description  
;              Miller index k of a reflection. The values of
               the Miller indices in the DIFFRN_REFLN category need not match
               the values of the Miller indices in the REFLN category if a
               transformation of the original measured cell has taken place.
               Details of the cell transformation are given in
               _diffrn_reflns.reduction_process. See also
               _diffrn_reflns.transf_matrix[][].
;

   #
   _item.name            "_diffrn_refln.index_k"
   _item.category_id     diffrn_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_refln_index_k"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_refln.index_h"  
     "_diffrn_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__diffrn_refln.index_l
   _item_description.description  
;              Miller index l of a reflection. The values of
               the Miller indices in the DIFFRN_REFLN category need not match
               the values of the Miller indices in the REFLN category if a
               transformation of the original measured cell has taken place.
               Details of the cell transformation are given in
               _diffrn_reflns.reduction_process. See also
               _diffrn_reflns.transf_matrix[][].
;

   #
   _item.name            "_diffrn_refln.index_l"
   _item.category_id     diffrn_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_refln_index_l"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_refln.index_h"  
     "_diffrn_refln.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__diffrn_refln.intensity_net
   _item_description.description  
;              Net intensity calculated from the diffraction counts after the
               attenuator and standard scales have been applied.
;

   #
   _item.name            "_diffrn_refln.intensity_net"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_intensity_net"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
save_
#
save__diffrn_refln.intensity_sigma
   _item_description.description  
;              Standard uncertainty (estimated standard deviation) of the
               intensity calculated from the diffraction counts after the
               attenuator and standard scales have been applied.
;

   #
   _item.name            "_diffrn_refln.intensity_sigma"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_intensity_sigma"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  float
   #
save_
#
save__diffrn_refln.scale_group_code
   _item_description.description  
;              The code identifying the scale applying to this reflection.

               This data item is a pointer to _diffrn_scale_group.code in the
               DIFFRN_SCALE_GROUP category.
;

   #
   _item.name            "_diffrn_refln.scale_group_code"
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_scale_group_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__diffrn_refln.scan_mode
   _item_description.description  
;              The code identifying the mode of scanning for measurements
               using a diffractometer.
               See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.
;

   #
   _item.name            "_diffrn_refln.scan_mode"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_scan_mode"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     om  "omega scan"  
     ot  "omega/2theta scan"  
     q   "Q scans (arbitrary reciprocal directions)"  
   #
save_
#
save__diffrn_refln.scan_mode_backgd
   _item_description.description  
;              The code identifying the mode of scanning a reflection to
               measure the background intensity.
;

   #
   _item.name            "_diffrn_refln.scan_mode_backgd"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_scan_mode_backgd"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     st  "stationary counter background"  
     mo  "moving counter background"  
   #
save_
#
save__diffrn_refln.scan_rate
   _item_description.description  
;              The rate of scanning a reflection in degrees per minute
               to measure the intensity.
;

   #
   _item.name            "_diffrn_refln.scan_rate"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_scan_rate"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees_per_minute
   #
save_
#
save__diffrn_refln.scan_time_backgd
   _item_description.description  "              The time spent measuring each background in seconds."
   #
   _item.name            "_diffrn_refln.scan_time_backgd"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_scan_time_backgd"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
save_
#
save__diffrn_refln.scan_width
   _item_description.description  
;              The scan width in degrees of the scan mode defined by the code
               _diffrn_refln.scan_mode.
;

   #
   _item.name            "_diffrn_refln.scan_width"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_scan_width"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     90.0  90.0  
     90.0   0.0  
      0.0   0.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_refln.sint_over_lambda
   _item_description.description  
;              The (sin theta)/lambda value in reciprocal angstroms for this
               reflection.
;

   #
   _item.name            "_diffrn_refln.sint_over_lambda"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_sint/lambda"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  reciprocal_angstroms
   #
save_
#
save__diffrn_refln.standard_code
   _item_description.description  
;              The code identifying that this reflection was measured as a
               standard intensity.

               This data item is a pointer to _diffrn_standard_refln.code in the
               DIFFRN_STANDARD_REFLN category.
;

   #
   _item.name            "_diffrn_refln.standard_code"
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_standard_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__diffrn_refln.wavelength
   _item_description.description  
;              The mean wavelength in angstroms of the radiation used to measure
               the intensity of this reflection. This is an important parameter
               for data collected using energy-dispersive detectors or the
               Laue method.
;

   #
   _item.name            "_diffrn_refln.wavelength"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_wavelength"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__diffrn_refln.wavelength_id
   _item_description.description  
;              This data item is a pointer to _diffrn_radiation.wavelength_id in
               the DIFFRN_RADIATION category.
;

   #
   _item.name            "_diffrn_refln.wavelength_id"
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_refln_wavelength_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__diffrn_refln.pdbx_image_id
   _item_description.description  
;           The identifier of the diffraction image this reflection
            is associated with. This is often the image where the
            calculated reflection centroid is predicted to occur.
;

   #
   _item.name            "_diffrn_refln.pdbx_image_id"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
   _item_aliases.alias_name  "_diffrn_refln.gphl_image_id"
   _item_aliases.dictionary  gphl-proc-unmerged-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__diffrn_refln.pdbx_scan_angle
   _item_description.description  
;              The value of the angle around the scan axis for this
               reflection. This is often the scan angle at which the
               calculated reflection centroid is predicted to occur.
;

   #
   _item.name            "_diffrn_refln.pdbx_scan_angle"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_aliases.alias_name  "_diffrn_refln.gphl_rotation_angle"
   _item_aliases.dictionary  gphl-proc-unmerged-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save_diffrn_reflns
   _category.description     
;              Data items in the DIFFRN_REFLNS category record details about
               the set of intensities measured in the diffraction experiment.

               The DIFFRN_REFLN data items refer to individual intensity
               measurements and must be included in looped lists.

               The DIFFRN_REFLNS data items specify the parameters that apply
               to all intensity measurements in a diffraction data set.
;

   _category.id              diffrn_reflns
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_reflns.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
save_
#
save__diffrn_reflns.av_R_equivalents
   _item_description.description  
;              The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent
               reflections used to calculate the average intensity av(I). The
               avdel(I) term is the average absolute difference between av(I)
               and the individual symmetry-equivalent intensities.
;

   #
   _item.name            "_diffrn_reflns.av_R_equivalents"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_av_R_equivalents"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.av_sigmaI_over_netI
   _item_description.description  "              Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections."
   #
   _item.name            "_diffrn_reflns.av_sigmaI_over_netI"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_av_sigmaI/netI"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_reflns.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_reflns.limit_h_max
   _item_description.description  
;              The maximum value of the Miller index h for the
               reflection data specified by _diffrn_refln.index_h.
;

   #
   _item.name            "_diffrn_reflns.limit_h_max"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_limit_h_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__diffrn_reflns.limit_h_min
   _item_description.description  
;              The minimum value of the Miller index h for the
               reflection data specified by _diffrn_refln.index_h.
;

   #
   _item.name            "_diffrn_reflns.limit_h_min"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_limit_h_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__diffrn_reflns.limit_k_max
   _item_description.description  
;              The maximum value of the Miller index k for the
               reflection data specified by _diffrn_refln.index_k.
;

   #
   _item.name            "_diffrn_reflns.limit_k_max"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_limit_k_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__diffrn_reflns.limit_k_min
   _item_description.description  
;              The minimum value of the Miller index k for the
               reflection data specified by _diffrn_refln.index_k.
;

   #
   _item.name            "_diffrn_reflns.limit_k_min"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_limit_k_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__diffrn_reflns.limit_l_max
   _item_description.description  
;              The maximum value of the Miller index l for the
               reflection data specified by _diffrn_refln.index_l.
;

   #
   _item.name            "_diffrn_reflns.limit_l_max"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_limit_l_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__diffrn_reflns.limit_l_min
   _item_description.description  
;              The minimum value of the Miller index l for the
               reflection data specified by _diffrn_refln.index_l.
;

   #
   _item.name            "_diffrn_reflns.limit_l_min"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_limit_l_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__diffrn_reflns.number
   _item_description.description  
;              The total number of measured intensities, excluding reflections
               that are classified as systematically absent.
;

   #
   _item.name            "_diffrn_reflns.number"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__diffrn_reflns.reduction_process
   _item_description.description  
;              A description of the process used to reduce the intensity data
               into structure-factor magnitudes.
;

   #
   _item.name            "_diffrn_reflns.reduction_process"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_reduction_process"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "data averaged using Fisher test"
   #
save_
#
save__diffrn_reflns.theta_max
   _item_description.description  
;              Maximum theta angle in degrees for the measured diffraction
               intensities.
;

   #
   _item.name            "_diffrn_reflns.theta_max"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_theta_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     90.0  90.0  
     90.0   0.0  
      0.0   0.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_reflns.theta_min
   _item_description.description  
;              Minimum theta angle in degrees for the measured diffraction
               intensities.
;

   #
   _item.name            "_diffrn_reflns.theta_min"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_theta_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     90.0  90.0  
     90.0   0.0  
      0.0   0.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_reflns.transf_matrix[1][1]
   _item_description.description  
;              The [1][1] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;

   #
   _item.name            "_diffrn_reflns.transf_matrix[1][1]"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_transf_matrix_11"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.transf_matrix[1][2]
   _item_description.description  
;              The [1][2] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;

   #
   _item.name            "_diffrn_reflns.transf_matrix[1][2]"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_transf_matrix_12"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.transf_matrix[1][3]
   _item_description.description  
;              The [1][3] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;

   #
   _item.name            "_diffrn_reflns.transf_matrix[1][3]"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_transf_matrix_13"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.transf_matrix[2][1]
   _item_description.description  
;              The [2][1] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;

   #
   _item.name            "_diffrn_reflns.transf_matrix[2][1]"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_transf_matrix_21"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.transf_matrix[2][2]
   _item_description.description  
;              The [2][2] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;

   #
   _item.name            "_diffrn_reflns.transf_matrix[2][2]"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_transf_matrix_22"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.transf_matrix[2][3]
   _item_description.description  
;              The [2][3] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;

   #
   _item.name            "_diffrn_reflns.transf_matrix[2][3]"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_transf_matrix_23"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.transf_matrix[3][1]
   _item_description.description  
;              The [3][1] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;

   #
   _item.name            "_diffrn_reflns.transf_matrix[3][1]"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_transf_matrix_31"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.transf_matrix[3][2]
   _item_description.description  
;              The [3][2] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;

   #
   _item.name            "_diffrn_reflns.transf_matrix[3][2]"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_transf_matrix_32"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.transf_matrix[3][3]
   _item_description.description  
;              The [3][3] element of the 3x3 matrix used to transform Miller
               indices in the DIFFRN_REFLN category into the Miller indices in
               the REFLN category.
;

   #
   _item.name            "_diffrn_reflns.transf_matrix[3][3]"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_reflns_transf_matrix_33"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save_diffrn_scale_group
   _category.description     
;              Data items in the DIFFRN_SCALE_GROUP category record details
               of the scaling factors applied to place all intensities in the
               reflection lists on a common scale.
               Scaling groups might, for example, correspond to each film in a
               multi-film data set or each crystal in a multi-crystal data set.
;

   _category.id              diffrn_scale_group
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_scale_group.code"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on CAD-4 diffractometer data obtained for
                Yb(S-C5H4N)2(THF)4.
;

   _category_examples.case    
;
    _diffrn_scale_group.code        A24
    _diffrn_scale_group.I_net       1.021
;

   #
save_
#
save__diffrn_scale_group.code
   _item_description.description  
;              The value of _diffrn_scale_group.code must uniquely identify a
               record in the DIFFRN_SCALE_GROUP list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_diffrn_scale_group.code"
   _item.category_id     diffrn_scale_group
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_scale_group_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_linked.child_name   "_diffrn_refln.scale_group_code"
   _item_linked.parent_name  "_diffrn_scale_group.code"
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1   
     2   
     c1  
     c2  
   #
save_
#
save__diffrn_scale_group.I_net
   _item_description.description  
;              The scale for a specific measurement group which is to be
               multiplied with the net intensity to place all intensities
               in the DIFFRN_REFLN or REFLN list on a common scale.
;

   #
   _item.name            "_diffrn_scale_group.I_net"
   _item.category_id     diffrn_scale_group
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_scale_group_I_net"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save_diffrn_source
   _category.description     
;              Data items in the DIFFRN_SOURCE category record details of
               the source of radiation used in the diffraction experiment.
;

   _category.id              diffrn_source
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_source.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    _diffrn_source.diffrn_id       's1'
    _diffrn_source.source          'rotating anode'
    _diffrn_source.type            'Rigaku RU-200'
    _diffrn_source.power           50
    _diffrn_source.current        180
    _diffrn_source.size            '8mm x 0.4 mm broad-focus'
;

   #
save_
#
save__diffrn_source.current
   _item_description.description  
;              The current in milliamperes at which the radiation source
               was operated.
;

   #
   _item.name            "_diffrn_source.current"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_source_current"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  milliamperes
   #
save_
#
save__diffrn_source.details
   _item_description.description  "              A description of special aspects of the radiation source used."
   #
   _item.name            "_diffrn_source.details"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_source_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__diffrn_source.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_source.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_source.power
   _item_description.description  
;              The power in kilowatts at which the radiation source
               was operated.
;

   #
   _item.name            "_diffrn_source.power"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_source_power"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  kilowatts
   #
save_
#
save__diffrn_source.size
   _item_description.description  "              The dimensions of the source as viewed from the sample."
   #
   _item.name            "_diffrn_source.size"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_source_size"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "8mm x 0.4 mm fine-focus"  
     "broad focus"  
   #
save_
#
save__diffrn_source.source
   _item_description.description  "              The general class of the radiation source."
   #
   _item.name            "_diffrn_source.source"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_diffrn_source.source"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_diffrn_radiation_source"  cifdic.c91    1.0  
     "_diffrn_source"            cif_core.dic  2.0  
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "sealed X-ray tube"  
     "nuclear reactor"  
     "spallation source"  
     "electron microscope"  
     "rotating-anode X-ray tube"  
     synchrotron  
   #
   _pdbx_item_description.name         "_diffrn_source.source"
   _pdbx_item_description.description  "If an X-ray generator was used, please specify the name and model of the generator. If your particular model is not found, use other."
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn_source.source"  "ELECTRON MICROSCOPE"  electron  
     "_diffrn_source.source"  "FREE ELECTRON LASER"  x-ray     
     "_diffrn_source.source"  "LIQUID ANODE"         x-ray     
     "_diffrn_source.source"  "NUCLEAR REACTOR"      neutron   
     "_diffrn_source.source"  "ROTATING ANODE"       x-ray     
     "_diffrn_source.source"  "SEALED TUBE"          x-ray     
     "_diffrn_source.source"  "SPALLATION SOURCE"    neutron   
     "_diffrn_source.source"  SYNCHROTRON            x-ray     
   #
save_
#
save__diffrn_source.target
   _item_description.description  
;              The chemical element symbol for the X-ray target
               (usually the anode) used to generate X-rays.
               This can also be used for spallation sources.
;

   #
   _item.name            "_diffrn_source.target"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_source_target"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     H   
     He  
     Li  
     Be  
     B   
     C   
     N   
     O   
     F   
     Ne  
     Na  
     Mg  
     Al  
     Si  
     P   
     S   
     Cl  
     Ar  
     K   
     Ca  
     Sc  
     Ti  
     V   
     Cr  
     Mn  
     Fe  
     Co  
     Ni  
     Cu  
     Zn  
     Ga  
     Ge  
     As  
     Se  
     Br  
     Kr  
     Rb  
     Sr  
     Y   
     Zr  
     Nb  
     Mo  
     Tc  
     Ru  
     Rh  
     Pd  
     Ag  
     Cd  
     In  
     Sn  
     Sb  
     Te  
     I   
     Xe  
     Cs  
     Ba  
     La  
     Ce  
     Pr  
     Nd  
     Pm  
     Sm  
     Eu  
     Gd  
     Tb  
     Dy  
     Ho  
     Er  
     Tm  
     Yb  
     Lu  
     Hf  
     Ta  
     W   
     Re  
     Os  
     Ir  
     Pt  
     Au  
     Hg  
     Tl  
     Pb  
     Bi  
     Po  
     At  
     Rn  
     Fr  
     Ra  
     Ac  
     Th  
     Pa  
     U   
     Np  
     Pu  
     Am  
     Cm  
     Bk  
     Cf  
     Es  
     Fm  
     Md  
     No  
     Lr  
   #
save_
#
save__diffrn_source.type
   _item_description.description  "              The make, model or name of the source of radiation."
   #
   _item.name            "_diffrn_source.type"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_source_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "NSLS beamline X8C"  
     "Rigaku RU200"  
   #
   _pdbx_item.name            "_diffrn_source.type"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn_source.type"  "AichiSR BEAMLINE BL2S1"                         SYNCHROTRON  
     "_diffrn_source.type"  "Agilent SuperNova"                              "SEALED TUBE"  
     "_diffrn_source.type"  "ALBA BEAMLINE XALOC"                            SYNCHROTRON  
     "_diffrn_source.type"  "ALBA BEAMLINE XAIRA"                            SYNCHROTRON  
     "_diffrn_source.type"  "ALS BEAMLINE 2.0.1"                             SYNCHROTRON  
     "_diffrn_source.type"  "ALS BEAMLINE 4.2.2"                             SYNCHROTRON  
     "_diffrn_source.type"  "ALS BEAMLINE 5.0.1"                             SYNCHROTRON  
     "_diffrn_source.type"  "ALS BEAMLINE 5.0.2"                             SYNCHROTRON  
     "_diffrn_source.type"  "ALS BEAMLINE 5.0.3"                             SYNCHROTRON  
     "_diffrn_source.type"  "ALS BEAMLINE 8.2.1"                             SYNCHROTRON  
     "_diffrn_source.type"  "ALS BEAMLINE 8.2.2"                             SYNCHROTRON  
     "_diffrn_source.type"  "ALS BEAMLINE 8.3.1"                             SYNCHROTRON  
     "_diffrn_source.type"  "ALS BEAMLINE 12.3.1"                            SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 5ID-B"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 1-BM-C"                            SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 8-BM"                              SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 14-BM-C"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 14-BM-D"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 14-ID-B"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 17-BM"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 17-ID"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 18-ID"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 19-BM"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 19-ID"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 21-ID-D"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 21-ID-E"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 21-ID-F"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 21-ID-G"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 22-BM"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 22-ID"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 23-BM-B"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 23-ID-B"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 23-ID-D"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 24-ID-C"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 24-ID-E"                           SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 31-ID"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 32-ID"                             SYNCHROTRON  
     "_diffrn_source.type"  "APS BEAMLINE 34-ID"                             SYNCHROTRON  
     "_diffrn_source.type"  "AUSTRALIAN SYNCHROTRON BEAMLINE MX1"            SYNCHROTRON  
     "_diffrn_source.type"  "AUSTRALIAN SYNCHROTRON BEAMLINE MX2"            SYNCHROTRON  
     "_diffrn_source.type"  "AUSTRALIAN SYNCHROTRON BEAMLINE MX3"            SYNCHROTRON  
     "_diffrn_source.type"  "BESSY BEAMLINE 14.1"                            SYNCHROTRON  
     "_diffrn_source.type"  "BESSY BEAMLINE 14.2"                            SYNCHROTRON  
     "_diffrn_source.type"  "BESSY BEAMLINE 14.3"                            SYNCHROTRON  
     "_diffrn_source.type"  "BRUKER AXS MICROSTAR"                           "ROTATING ANODE"  
     "_diffrn_source.type"  "BRUKER AXS MICROSTAR-H"                         "ROTATING ANODE"  
     "_diffrn_source.type"  "BRUKER D8 QUEST"                                "SEALED TUBE"  
     "_diffrn_source.type"  "BRUKER D8 VENTURE"                              "SEALED TUBE"  
     "_diffrn_source.type"  "BRUKER IMUS DIAMOND MICROFOCUS"                 "SEALED TUBE"  
     "_diffrn_source.type"  "BRUKER IMUS DIAMOND II"                         "SEALED TUBE"  
     "_diffrn_source.type"  "BRUKER IMUS MICROFOCUS"                         "SEALED TUBE"  
     "_diffrn_source.type"  "BRUKER IMUS 3.0 MICROFOCUS"                     "SEALED TUBE"  
     "_diffrn_source.type"  "BRUKER METALJET"                                "LIQUID ANODE"  
     "_diffrn_source.type"  "BRUKER TURBO X-RAY SOURCE"                      "ROTATING ANODE"  
     "_diffrn_source.type"  "BRUKER X8 PROTEUM"                              "ROTATING ANODE"  
     "_diffrn_source.type"  "BSRF BEAMLINE 1W2B"                             SYNCHROTRON  
     "_diffrn_source.type"  "BSRF BEAMLINE 3W1A"                             SYNCHROTRON  
     "_diffrn_source.type"  "CAMD BEAMLINE GCPCC"                            SYNCHROTRON  
     "_diffrn_source.type"  "CHESS BEAMLINE 7B2"                             SYNCHROTRON  
     "_diffrn_source.type"  "CHESS BEAMLINE A1"                              SYNCHROTRON  
     "_diffrn_source.type"  "CHESS BEAMLINE F1"                              SYNCHROTRON  
     "_diffrn_source.type"  "CHESS BEAMLINE F2"                              SYNCHROTRON  
     "_diffrn_source.type"  "CHESS BEAMLINE F3"                              SYNCHROTRON  
     "_diffrn_source.type"  "CHESS BEAMLINE G3"                              SYNCHROTRON  
     "_diffrn_source.type"  "CLSI BEAMLINE 08B1-1"                           SYNCHROTRON  
     "_diffrn_source.type"  "CLSI BEAMLINE 08ID-1"                           SYNCHROTRON  
     "_diffrn_source.type"  "Cu FINE FOCUS"                                  "ROTATING ANODE"  
     "_diffrn_source.type"  "DIAMOND BEAMLINE I02"                           SYNCHROTRON  
     "_diffrn_source.type"  "DIAMOND BEAMLINE I03"                           SYNCHROTRON  
     "_diffrn_source.type"  "DIAMOND BEAMLINE I04"                           SYNCHROTRON  
     "_diffrn_source.type"  "DIAMOND BEAMLINE I04-1"                         SYNCHROTRON  
     "_diffrn_source.type"  "DIAMOND BEAMLINE I23"                           SYNCHROTRON  
     "_diffrn_source.type"  "DIAMOND BEAMLINE I24"                           SYNCHROTRON  
     "_diffrn_source.type"  "DIAMOND BEAMLINE VMXi"                          SYNCHROTRON  
     "_diffrn_source.type"  "DIAMOND BEAMLINE VMXm"                          SYNCHROTRON  
     "_diffrn_source.type"  "ELETTRA BEAMLINE 5.2R"                          SYNCHROTRON  
     "_diffrn_source.type"  "ELETTRA BEAMLINE 11.2C"                         SYNCHROTRON  
     "_diffrn_source.type"  "ELLIOTT GX-3"                                   "ROTATING ANODE"  
     "_diffrn_source.type"  "ELLIOTT GX-13"                                  "ROTATING ANODE"  
     "_diffrn_source.type"  "ELLIOTT GX-18"                                  "ROTATING ANODE"  
     "_diffrn_source.type"  "ELLIOTT GX-20"                                  "ROTATING ANODE"  
     "_diffrn_source.type"  "ELLIOTT GX-21"                                  "ROTATING ANODE"  
     "_diffrn_source.type"  "ELLIOTT GX-6"                                   "ROTATING ANODE"  
     "_diffrn_source.type"  "EMBL/DESY, HAMBURG BEAMLINE BW7A"               SYNCHROTRON  
     "_diffrn_source.type"  "EMBL/DESY, HAMBURG BEAMLINE BW7B"               SYNCHROTRON  
     "_diffrn_source.type"  "EMBL/DESY, HAMBURG BEAMLINE X11"                SYNCHROTRON  
     "_diffrn_source.type"  "EMBL/DESY, HAMBURG BEAMLINE X12"                SYNCHROTRON  
     "_diffrn_source.type"  "EMBL/DESY, HAMBURG BEAMLINE X13"                SYNCHROTRON  
     "_diffrn_source.type"  "EMBL/DESY, HAMBURG BEAMLINE X31"                SYNCHROTRON  
     "_diffrn_source.type"  "ENRAF-NONIUS FR571"                             "ROTATING ANODE"  
     "_diffrn_source.type"  "ENRAF-NONIUS FR590"                             "ROTATING ANODE"  
     "_diffrn_source.type"  "ENRAF-NONIUS FR591"                             "ROTATING ANODE"  
     "_diffrn_source.type"  "ESRF BEAMLINE BM02"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE BM07"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE BM1A"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE BM14"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE BM16"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE BM26"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE BM30A"                            SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID09"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID13"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID14-1"                           SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID14-2"                           SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID14-3"                           SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID14-4"                           SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID2"                              SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID22"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID23-1"                           SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID23-2"                           SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID27"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID29"                             SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE ID30B"                            SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE MASSIF-1"                         SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE MASSIF-2"                         SYNCHROTRON  
     "_diffrn_source.type"  "ESRF BEAMLINE MASSIF-3"                         SYNCHROTRON  
     "_diffrn_source.type"  "EUROPEAN XFEL BEAMLINE FXE"                     "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "EUROPEAN XFEL BEAMLINE SPB/SFX"                 "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "Excillum MetalJet D2 70 kV"                     "LIQUID ANODE"  
     "_diffrn_source.type"  "Excillum MetalJet D2+ 70 kV"                    "LIQUID ANODE"  
     "_diffrn_source.type"  "Excillum MetalJet D2+ 160 kV"                   "LIQUID ANODE"  
     "_diffrn_source.type"  "FEI POLARA 300"                                 "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI TALOS ARCTICA"                              "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI TECNAI 12"                                  "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI TECNAI 20"                                  "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI TECNAI F20"                                 "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI TECNAI F30"                                 "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI TITAN"                                      "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI TITAN KRIOS"                                "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI/PHILIPS CM12"                               "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI/PHILIPS CM200FEG"                           "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI/PHILIPS CM300FEG/ST"                        "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI/PHILIPS CM300FEG/T"                         "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FEI/PHILIPS EM420"                              "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "FRM II BEAMLINE ANTARES"                        "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "FRM II BEAMLINE BIODIFF"                        "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "HEPS BEAMLINE ID02U1A"                          SYNCHROTRON  
     "_diffrn_source.type"  "HITACHI EF3000"                                 "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "HITACHI HF3000"                                 "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "ILL BEAMLINE D11"                               "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "ILL BEAMLINE D16"                               "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "ILL BEAMLINE D19"                               "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "ILL BEAMLINE D22"                               "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "ILL BEAMLINE D33"                               "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "ILL BEAMLINE H142"                              "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "ILL BEAMLINE LADI"                              "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "ILL BEAMLINE LADI III"                          "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "ISIS BEAMLINE LOQ"                              "SPALLATION SOURCE"  
     "_diffrn_source.type"  "J-PARC MLF BEAMLINE BL-03"                      "SPALLATION SOURCE"  
     "_diffrn_source.type"  "JEOL 100B"                                      "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "JEOL 2010F"                                     "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "JEOL 2100"                                      "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "JEOL 2100F"                                     "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "JEOL 3000SFF"                                   "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "JEOL 4000"                                      "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "JEOL 4000EX"                                    "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "JEOL CRYO ARM 300"                              "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "JEOL KYOTO-3000SFF"                             "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "JRR-3M BEAMLINE 1G-A"                           "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "JRR-3M BEAMLINE 1G-B"                           "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "JRR-3M BEAMLINE 1G-C"                           "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "KURCHATOV SNC BEAMLINE K4.4"                    SYNCHROTRON  
     "_diffrn_source.type"  "LaB6 thermoionic"                               .  
     "_diffrn_source.type"  "LANSCE BEAMLINE BL03"                           "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "LANSCE BEAMLINE PCS"                            "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "LNLS BEAMLINE D02A-SAXS2"                       SYNCHROTRON  
     "_diffrn_source.type"  "LNLS BEAMLINE D03B-MX1"                         SYNCHROTRON  
     "_diffrn_source.type"  "LNLS BEAMLINE D11A-SAXS1"                       SYNCHROTRON  
     "_diffrn_source.type"  "LNLS BEAMLINE W01B-MX2"                         SYNCHROTRON  
     "_diffrn_source.type"  "LNLS SIRIUS BEAMLINE MANACA"                    SYNCHROTRON  
     "_diffrn_source.type"  "LURE BEAMLINE DW21B"                            SYNCHROTRON  
     "_diffrn_source.type"  "LURE BEAMLINE DW32"                             SYNCHROTRON  
     "_diffrn_source.type"  "LURE BEAMLINE D41A"                             SYNCHROTRON  
     "_diffrn_source.type"  MACSCIENCE                                       .  
     "_diffrn_source.type"  "MACSCIENCE M06X"                                "ROTATING ANODE"  
     "_diffrn_source.type"  "MACSCIENCE M12X"                                "ROTATING ANODE"  
     "_diffrn_source.type"  "MACSCIENCE M18X"                                "ROTATING ANODE"  
     "_diffrn_source.type"  "MALVERN PANALYTICAL EMPYREAN TUBE"              "SEALED TUBE"  
     "_diffrn_source.type"  "MAX II BEAMLINE I711"                           SYNCHROTRON  
     "_diffrn_source.type"  "MAX II BEAMLINE I911-2"                         SYNCHROTRON  
     "_diffrn_source.type"  "MAX II BEAMLINE I911-3"                         SYNCHROTRON  
     "_diffrn_source.type"  "MAX II BEAMLINE I911-5"                         SYNCHROTRON  
     "_diffrn_source.type"  "MAX IV BEAMLINE BioMAX"                         SYNCHROTRON  
     "_diffrn_source.type"  "MAX IV BEAMLINE MicroMAX"                       SYNCHROTRON  
     "_diffrn_source.type"  "MPG/DESY, HAMBURG BEAMLINE BW6"                 SYNCHROTRON  
     "_diffrn_source.type"  "NanoTerasu BEAMLINE BL09U MX-ES"                SYNCHROTRON  
     "_diffrn_source.type"  "NFPSS BEAMLINE BL17B"                           SYNCHROTRON  
     "_diffrn_source.type"  "NFPSS BEAMLINE BL18U"                           SYNCHROTRON  
     "_diffrn_source.type"  "NFPSS BEAMLINE BL19U1"                          SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X1A"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X3A"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X4A"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X4C"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X6A"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X7B"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X8C"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X9A"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X9B"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X12B"                             SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X12C"                             SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X17B1"                            SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X25"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X26C"                             SYNCHROTRON  
     "_diffrn_source.type"  "NSLS BEAMLINE X29A"                             SYNCHROTRON  
     "_diffrn_source.type"  "NSLS-II BEAMLINE 17-ID-1"                       SYNCHROTRON  
     "_diffrn_source.type"  "NSLS-II BEAMLINE 17-ID-2"                       SYNCHROTRON  
     "_diffrn_source.type"  "NSLS-II BEAMLINE 19-ID"                         SYNCHROTRON  
     "_diffrn_source.type"  "NSRL BEAMLINE U7B"                              SYNCHROTRON  
     "_diffrn_source.type"  "NSRRC BEAMLINE BL13B1"                          SYNCHROTRON  
     "_diffrn_source.type"  "NSRRC BEAMLINE BL13C1"                          SYNCHROTRON  
     "_diffrn_source.type"  "NSRRC BEAMLINE BL15A1"                          SYNCHROTRON  
     "_diffrn_source.type"  "NSRRC BEAMLINE BL17A"                           SYNCHROTRON  
     "_diffrn_source.type"  "NSRRC BEAMLINE BL17B2"                          SYNCHROTRON  
     "_diffrn_source.type"  "NSRRC BEAMLINE TPS 05A"                         SYNCHROTRON  
     "_diffrn_source.type"  "NSRRC BEAMLINE TPS 07A"                         SYNCHROTRON  
     "_diffrn_source.type"  "ORNL High Flux Isotope Reactor BEAMLINE CG4D"   "NUCLEAR REACTOR"  
     "_diffrn_source.type"  "ORNL Spallation Neutron Source BEAMLINE MANDI"  "SPALLATION SOURCE"  
     "_diffrn_source.type"  "OXFORD DIFFRACTION ENHANCE ULTRA"               "SEALED TUBE"  
     "_diffrn_source.type"  "OXFORD DIFFRACTION GEMINI"                      "SEALED TUBE"  
     "_diffrn_source.type"  "OXFORD DIFFRACTION NOVA"                        "SEALED TUBE"  
     "_diffrn_source.type"  "OXFORD DIFFRACTION SUPERNOVA"                   "SEALED TUBE"  
     "_diffrn_source.type"  "PAL/PLS BEAMLINE 4A"                            SYNCHROTRON  
     "_diffrn_source.type"  "PAL/PLS BEAMLINE 5C (4A)"                       SYNCHROTRON  
     "_diffrn_source.type"  "PAL/PLS BEAMLINE 6B"                            SYNCHROTRON  
     "_diffrn_source.type"  "PAL/PLS BEAMLINE 6C1"                           SYNCHROTRON  
     "_diffrn_source.type"  "PAL/PLS BEAMLINE 6D"                            SYNCHROTRON  
     "_diffrn_source.type"  "PAL/PLS BEAMLINE 7A (6B, 6C1)"                  SYNCHROTRON  
     "_diffrn_source.type"  "PAL/PLS BEAMLINE 11C"                           SYNCHROTRON  
     "_diffrn_source.type"  "PAL-XFEL BEAMLINE CSI"                          "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "PAL-XFEL BEAMLINE FXS"                          "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "PAL-XFEL BEAMLINE NCI"                          "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "PETRA II, DESY BEAMLINE PETRA1"                 SYNCHROTRON  
     "_diffrn_source.type"  "PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)"    SYNCHROTRON  
     "_diffrn_source.type"  "PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)"    SYNCHROTRON  
     "_diffrn_source.type"  "PETRA III, DESY BEAMLINE P09 HiPhaX"            SYNCHROTRON  
     "_diffrn_source.type"  "PETRA III, DESY BEAMLINE P11"                   SYNCHROTRON  
     "_diffrn_source.type"  "PHOTON FACTORY BEAMLINE AR-NE3A"                SYNCHROTRON  
     "_diffrn_source.type"  "PHOTON FACTORY BEAMLINE AR-NW12A"               SYNCHROTRON  
     "_diffrn_source.type"  "PHOTON FACTORY BEAMLINE AR-NW14A"               SYNCHROTRON  
     "_diffrn_source.type"  "PHOTON FACTORY BEAMLINE BL-1A"                  SYNCHROTRON  
     "_diffrn_source.type"  "PHOTON FACTORY BEAMLINE BL-5A"                  SYNCHROTRON  
     "_diffrn_source.type"  "PHOTON FACTORY BEAMLINE BL-6A"                  SYNCHROTRON  
     "_diffrn_source.type"  "PHOTON FACTORY BEAMLINE BL-6B"                  SYNCHROTRON  
     "_diffrn_source.type"  "PHOTON FACTORY BEAMLINE BL-17A"                 SYNCHROTRON  
     "_diffrn_source.type"  "PHOTON FACTORY BEAMLINE BL-18B"                 SYNCHROTRON  
     "_diffrn_source.type"  RIGAKU                                           "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU FR-D"                                    "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU FR-E"                                    "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU FR-E+"                                   "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU FR-E DW"                                 "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU FR-E SUPERBRIGHT"                        "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU FR-E+ DW"                                "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU FR-E+ SUPERBRIGHT"                       "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU FR-X"                                    "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU MICROMAX-002"                            "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU MICROMAX-002+"                           "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU MICROMAX-003"                            "SEALED TUBE"  
     "_diffrn_source.type"  "RIGAKU MICROMAX-007"                            "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU MICROMAX-007 HF"                         "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU PhotonJet-R"                             "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU PhotonJet-S"                             "SEALED TUBE"  
     "_diffrn_source.type"  "RIGAKU R-AXIS"                                  "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU R-AXIS II"                               "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU R-AXIS IV"                               "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU RU200"                                   "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU RU300"                                   "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU RUH2R"                                   "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU RUH3R"                                   "ROTATING ANODE"  
     "_diffrn_source.type"  "RIGAKU ULTRAX 18"                               "ROTATING ANODE"  
     "_diffrn_source.type"  "RRCAT INDUS-2 BEAMLINE PX-BL21"                 SYNCHROTRON  
     "_diffrn_source.type"  "SACLA BEAMLINE BL2"                             "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "SACLA BEAMLINE BL3"                             "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "SAGA-LS BEAMLINE BL07"                          SYNCHROTRON  
     "_diffrn_source.type"  SIEMENS                                          "ROTATING ANODE"  
     "_diffrn_source.type"  "SIEMENS SULEIKA"                                "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "SLAC LCLS BEAMLINE AMO"                         "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "SLAC LCLS BEAMLINE CXI"                         "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "SLAC LCLS BEAMLINE MFX"                         "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "SLAC LCLS BEAMLINE XPP"                         "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "SLS BEAMLINE X06DA"                             SYNCHROTRON  
     "_diffrn_source.type"  "SLS BEAMLINE X06SA"                             SYNCHROTRON  
     "_diffrn_source.type"  "SLS BEAMLINE X10SA"                             SYNCHROTRON  
     "_diffrn_source.type"  "SOLEIL BEAMLINE PROXIMA 1"                      SYNCHROTRON  
     "_diffrn_source.type"  "SOLEIL BEAMLINE PROXIMA 2"                      SYNCHROTRON  
     "_diffrn_source.type"  "SOLEIL BEAMLINE CRISTAL"                        SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL12B2"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL24XU"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL26B1"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL26B2"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL32B2"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL32XU"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL38B1"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL40B2"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL41XU"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL44B2"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL44XU"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL45PX"                       SYNCHROTRON  
     "_diffrn_source.type"  "SPRING-8 BEAMLINE BL45XU"                       SYNCHROTRON  
     "_diffrn_source.type"  "SLRI BEAMLINE BL7.2W"                           SYNCHROTRON  
     "_diffrn_source.type"  "SRS BEAMLINE PX7.2"                             SYNCHROTRON  
     "_diffrn_source.type"  "SRS BEAMLINE PX9.5"                             SYNCHROTRON  
     "_diffrn_source.type"  "SRS BEAMLINE PX9.6"                             SYNCHROTRON  
     "_diffrn_source.type"  "SRS BEAMLINE PX10.1"                            SYNCHROTRON  
     "_diffrn_source.type"  "SRS BEAMLINE PX14.1"                            SYNCHROTRON  
     "_diffrn_source.type"  "SRS BEAMLINE PX14.2"                            SYNCHROTRON  
     "_diffrn_source.type"  "SSRF BEAMLINE BL02U1"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRF BEAMLINE BL03HB"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRF BEAMLINE BL10U2"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRF BEAMLINE BL17U"                            SYNCHROTRON  
     "_diffrn_source.type"  "SSRF BEAMLINE BL17U1"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRF BEAMLINE BL17UM"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRF BEAMLINE BL17B1"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRF BEAMLINE BL18U1"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRF BEAMLINE BL19U1"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL1-5"                            SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL4-2"                            SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL7-1"                            SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL9-1"                            SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL9-2"                            SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL9-3"                            SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL11-1"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL11-3"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL12-1"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL12-2"                           SYNCHROTRON  
     "_diffrn_source.type"  "SSRL BEAMLINE BL14-1"                           SYNCHROTRON  
     "_diffrn_source.type"  "SwissFEL ARAMIS BEAMLINE ESA"                   "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "SwissFEL ARAMIS BEAMLINE ESB"                   "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "SwissFEL ARAMIS BEAMLINE ESC"                   "FREE ELECTRON LASER"  
     "_diffrn_source.type"  "TFS GLACIOS"                                    "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "TFS KRIOS"                                      "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "TFS TALOS"                                      "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "TFS TALOS F200C"                                "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  "Xenocs GeniX 3D Cu HF"                          "SEALED TUBE"  
     "_diffrn_source.type"  "ZEISS LIBRA120PLUS"                             "ELECTRON MICROSCOPE"  
     "_diffrn_source.type"  OTHER                                            .  
   #
save_
#
save__diffrn_source.voltage
   _item_description.description  
;              The voltage in kilovolts at which the radiation source was
               operated.
;

   #
   _item.name            "_diffrn_source.voltage"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_source_voltage"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  kilovolts
   #
save_
#
save_diffrn_standard_refln
   _category.description     
;              Data items in the DIFFRN_STANDARD_REFLN category record details
               about the reflections treated as standards during the measurement
               of a set of diffraction intensities.

               Note that these are the individual standard reflections, not the
               results of the analysis of the standard reflections.
;

   _category.id              diffrn_standard_refln
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_diffrn_standard_refln.diffrn_id"  
     "_diffrn_standard_refln.code"  
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;

   _category_examples.case    
;
    loop_
    _diffrn_standard_refln.diffrn_id
    _diffrn_standard_refln.code
    _diffrn_standard_refln.index_h
    _diffrn_standard_refln.index_k
    _diffrn_standard_refln.index_l
     s1 1  3  2  4
     s1 1  1  9  1
     s1 1  3  0 10
;

   #
save_
#
save__diffrn_standard_refln.code
   _item_description.description  
;              The code identifying a reflection measured as a standard
               reflection with the indices _diffrn_standard_refln.index_h,
               _diffrn_standard_refln.index_k and
               _diffrn_standard_refln.index_l. This is the same code as the
               _diffrn_refln.standard_code in the DIFFRN_REFLN list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_diffrn_standard_refln.code"  diffrn_standard_refln  yes  
     "_diffrn_refln.standard_code"  diffrn_refln           yes  
   #
   _item_aliases.alias_name  "_diffrn_standard_refln_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_linked.child_name   "_diffrn_refln.standard_code"
   _item_linked.parent_name  "_diffrn_standard_refln.code"
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1   
     2   
     c1  
     c2  
   #
save_
#
save__diffrn_standard_refln.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_standard_refln.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_standard_refln.index_h
   _item_description.description  
;              Miller index h of a standard reflection used in the diffraction
               measurement process.
;

   #
   _item.name            "_diffrn_standard_refln.index_h"
   _item.category_id     diffrn_standard_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_standard_refln_index_h"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_standard_refln.index_k"  
     "_diffrn_standard_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__diffrn_standard_refln.index_k
   _item_description.description  
;              Miller index k of a standard reflection used in the diffraction
               measurement process.
;

   #
   _item.name            "_diffrn_standard_refln.index_k"
   _item.category_id     diffrn_standard_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_standard_refln_index_k"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_standard_refln.index_h"  
     "_diffrn_standard_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__diffrn_standard_refln.index_l
   _item_description.description  
;              Miller index l of a standard reflection used in the diffraction
               measurement process.
;

   #
   _item.name            "_diffrn_standard_refln.index_l"
   _item.category_id     diffrn_standard_refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_standard_refln_index_l"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_diffrn_standard_refln.index_h"  
     "_diffrn_standard_refln.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save_diffrn_standards
   _category.description     
;              Data items in the DIFFRN_STANDARDS category record details
               about the set of standard reflections used to monitor intensity
               stability during the measurement of diffraction intensities.

               Note that these records describe properties common to the set of
               standard reflections, not the standard reflections themselves.
;

   _category.id              diffrn_standards
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_standards.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;

   _category_examples.case    
;
    _diffrn_standards.diffrn_id         's1'
    _diffrn_standards.number            3
    _diffrn_standards.interval_time     120
    _diffrn_standards.decay_%           0
;

   #
save_
#
save__diffrn_standards.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_diffrn_standards.diffrn_id"
   _item.mandatory_code  yes
   #
save_
#
save__diffrn_standards.decay_%
   _item_description.description  
;              The percentage decrease in the mean of the intensities
               for the set of standard reflections from the start of the
               measurement process to the end. This value usually
               affords a measure of the overall decay in crystal quality
               during the diffraction measurement process. Negative values
               are used in exceptional instances where the final intensities
               are greater than the initial ones.
;

   #
   _item.name            "_diffrn_standards.decay_%"
   _item.category_id     diffrn_standards
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_standards_decay_%"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0      .  
   #
   _item_type.code  float
   #
save_
#
save__diffrn_standards.interval_count
   _item_description.description  
;              The number of reflection intensities between the measurement of
               standard reflection intensities.
;

   #
   _item.name            "_diffrn_standards.interval_count"
   _item.category_id     diffrn_standards
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_standards_interval_count"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__diffrn_standards.interval_time
   _item_description.description  
;              The time in minutes between the measurement of standard
               reflection intensities.
;

   #
   _item.name            "_diffrn_standards.interval_time"
   _item.category_id     diffrn_standards
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_standards_interval_time"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  float
   #
   _item_units.code  minutes
   #
save_
#
save__diffrn_standards.number
   _item_description.description  
;              The number of unique standard reflections used during the
               measurement of  the diffraction intensities.
;

   #
   _item.name            "_diffrn_standards.number"
   _item.category_id     diffrn_standards
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_standards_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__diffrn_standards.scale_sigma
   _item_description.description  
;              The standard uncertainty (estimated standard deviation) of
               the individual mean standard scales applied to the intensity
               data.
;

   #
   _item.name            "_diffrn_standards.scale_sigma"
   _item.category_id     diffrn_standards
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_standards_scale_sigma"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save_entity
   _category.description     
;              Data items in the ENTITY category record details (such as
               chemical composition, name and source) about the molecular
               entities that are present in the crystallographic structure.

               Items in the various ENTITY subcategories provide a full
               chemical description of these molecular entities.

               Entities are of three types:  polymer, non-polymer and water.
               Note that the water category includes only water;  ordered
               solvent such as sulfate ion or acetone would be described as
               individual non-polymer entities.

               The ENTITY category is specific to macromolecular CIF
               applications and replaces the function of the CHEMICAL category
               in the CIF core.

               It is important to remember that the ENTITY data are not the
               result of the crystallographic experiment;  those results are
               represented by the ATOM_SITE data items. ENTITY data items
               describe the chemistry of the molecules under investigation
               and can most usefully be thought of as the ideal groups to which
               the structure is restrained or constrained during refinement.

               It is also important to remember that entities do not correspond
               directly to the enumeration of the contents of the asymmetric
               unit. Entities are described only once, even in those structures
               that contain multiple observations of an entity. The
               STRUCT_ASYM data items, which reference the entity list,
               describe and label the contents of the asymmetric unit.
;

   _category.id              entity
   _category.mandatory_code  no
   #
   _category_key.name  "_entity.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _entity.id
    _entity.type
    _entity.formula_weight
    _entity.details
     1 polymer      10916
    ;              The enzymatically competent form of HIV
                   protease is a dimer. This entity
                   corresponds to one monomer of an active dimer.
    ;
     2 non-polymer '762'  .
     3 water        18    .
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  entity
   #
save_
#
save__entity.details
   _item_description.description  "              A description of special aspects of the entity."
   #
   _item.name            "_entity.details"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_entity.details"
   _pdbx_item_description.description  "Provide any special information about your construct here (for example, fusion protein arrangement, deletions, etc.)"
   #
save_
#
save__entity.formula_weight
   _item_description.description  "              Formula mass in daltons of the entity."
   #
   _item.name            "_entity.formula_weight"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save__entity.id
   _item_description.description  
;              The value of _entity.id must uniquely identify a record in the
               ENTITY list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_entity.id"                  entity           yes  
     "_atom_site.label_entity_id"  atom_site        yes  
     "_entity_keywords.entity_id"  entity_keywords  yes  
     "_entity_link.entity_id_1"    entity_link      yes  
     "_entity_link.entity_id_2"    entity_link      yes  
     "_entity_name_com.entity_id"  entity_name_com  yes  
     "_entity_name_sys.entity_id"  entity_name_sys  yes  
     "_entity_poly.entity_id"      entity_poly      yes  
     "_entity_poly_seq.entity_id"  entity_poly_seq  yes  
     "_entity_src_gen.entity_id"   entity_src_gen   yes  
     "_entity_src_nat.entity_id"   entity_src_nat   yes  
     "_struct_asym.entity_id"      struct_asym      yes  
     "_struct_ref.entity_id"       struct_ref       yes  
   #
   _item_type.code  code
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_atom_site.label_entity_id"  "_entity.id"  
     "_entity_keywords.entity_id"  "_entity.id"  
     "_entity_link.entity_id_1"    "_entity.id"  
     "_entity_link.entity_id_2"    "_entity.id"  
     "_entity_name_com.entity_id"  "_entity.id"  
     "_entity_name_sys.entity_id"  "_entity.id"  
     "_entity_poly.entity_id"      "_entity.id"  
     "_entity_poly_seq.entity_id"  "_entity_poly.entity_id"  
     "_entity_src_gen.entity_id"   "_entity.id"  
     "_entity_src_nat.entity_id"   "_entity.id"  
     "_struct_asym.entity_id"      "_entity.id"  
     "_struct_ref.entity_id"       "_entity.id"  
   #
save_
#
save__entity.src_method
   _item_description.description  
;              The method by which the sample for the entity was produced.
               Entities isolated directly from natural sources (tissues, soil
               samples etc.) are expected to have further information in the
               ENTITY_SRC_NAT category. Entities isolated from genetically
               manipulated sources are expected to have further information in
               the ENTITY_SRC_GEN category.
;

   #
   _item.name            "_entity.src_method"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     nat  "                                 entity isolated from a natural source"  
     man  
;                                 entity isolated from a genetically
                                  manipulated source
;
  
     syn  "                                 entity obtained synthetically"  
   #
   _pdbx_item_description.name         "_entity.src_method"
   _pdbx_item_description.description  "The method by which the sample for the entity was produced"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_entity.src_method"  man  .  
     "_entity.src_method"  nat  .  
     "_entity.src_method"  syn  .  
   #
save_
#
save__entity.type
   _item_description.description  
;              Defines the type of the entity.

               Polymer entities are expected to have corresponding
               ENTITY_POLY and associated entries.

               Non-polymer entities are expected to have corresponding
               CHEM_COMP and associated entries.

               Water entities are not expected to have corresponding
               entries in the ENTITY category.
;

   #
   _item.name            "_entity.type"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     polymer      "entity is a polymer"  
     non-polymer  "entity is not a polymer"  
     macrolide    "entity is a macrolide"  
     water        "water in the solvent model"  
     branched     "entity is branched"  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_entity.type"  macrolide    .  
     "_entity.type"  non-polymer  .  
     "_entity.type"  polymer      .  
     "_entity.type"  branched     .  
     "_entity.type"  water        .  
   #
save_
#
save_entity_keywords
   _category.description     
;              Data items in the ENTITY_KEYWORDS category specify keywords
               relevant to the molecular entities. Note that this list of
               keywords is separate from the list that is used for the
               STRUCT_BIOL data items and is intended to provide only the
               information that one would know about the molecular entity *if
               one did not know its structure*. Hence polypeptides are simply
               polypeptides, not cytokines or beta-alpha-barrels, and
               polyribonucleic acids are simply poly-RNA, not transfer-
               RNA.
;

   _category.id              entity_keywords
   _category.mandatory_code  no
   #
   _category_key.name  "_entity_keywords.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _entity_keywords.entity_id
    _entity_keywords.text
      2  'natural product, inhibitor, reduced peptide'
;

   #
save_
#
save__entity_keywords.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_entity_keywords.entity_id"
   _item.mandatory_code  yes
   #
save_
#
save__entity_keywords.text
   _item_description.description  "              Keywords describing this entity."
   #
   _item.name            "_entity_keywords.text"
   _item.category_id     entity_keywords
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     polypeptide  
     "natural product"  
     polysaccharide  
   #
save_
#
save_entity_link
   _category.description     
;              Data items in the ENTITY_LINK category give details about
               the links between entities.
;

   _category.id              entity_link
   _category.mandatory_code  no
   #
   _category_key.name  "_entity_link.link_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_link_group  
   #
save_
#
save__entity_link.link_id
   _item_description.description  
;              This data item is a pointer to _chem_link.id in the
               CHEM_LINK category.
;

   #
   _item.name            "_entity_link.link_id"
   _item.mandatory_code  yes
   #
save_
#
save__entity_link.details
   _item_description.description  
;              A description of special aspects of a link between
               chemical components in the structure.
;

   #
   _item.name            "_entity_link.details"
   _item.category_id     entity_link
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__entity_link.entity_id_1
   _item_description.description  
;              The entity ID of the first of the two entities joined by the
               link.

               This data item is a pointer to _entity.id in the ENTITY
               category.
;

   #
   _item.name            "_entity_link.entity_id_1"
   _item.mandatory_code  yes
   #
save_
#
save__entity_link.entity_id_2
   _item_description.description  
;              The entity ID of the second of the two entities joined by the
               link.

               This data item is a pointer to _entity.id in the ENTITY
               category.
;

   #
   _item.name            "_entity_link.entity_id_2"
   _item.mandatory_code  yes
   #
save_
#
save__entity_link.entity_seq_num_1
   _item_description.description  
;              For a polymer entity, the sequence number in the first of
               the two entities containing the link.

               This data item is a pointer to _entity_poly_seq.num in the
               ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_entity_link.entity_seq_num_1"
   _item.mandatory_code  no
   #
save_
#
save__entity_link.entity_seq_num_2
   _item_description.description  
;              For a polymer entity, the sequence number in the second of
               the two entities containing the link.

               This data item is a pointer to _entity_poly_seq.num in the
               ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_entity_link.entity_seq_num_2"
   _item.mandatory_code  no
   #
save_
#
save_entity_name_com
   _category.description     
;              Data items in the ENTITY_NAME_COM category record the common name
               or names associated with the entity. In some cases, the entity
               name may not be the same as the name of the biological structure.
               For example, haemoglobin alpha chain would be the entity common
               name, not haemoglobin.
;

   _category.id              entity_name_com
   _category.mandatory_code  no
   #
   _category_key.name  "_entity_name_com.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _entity_name_com.entity_id
    _entity_name_com.name
     1  'HIV-1 protease monomer'
     1  'HIV-1 PR monomer'
     2  'acetyl-pepstatin'
     2  'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine'
     3  'water'
;

   #
save_
#
save__entity_name_com.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_entity_name_com.entity_id"
   _item.mandatory_code  yes
   #
save_
#
save__entity_name_com.name
   _item_description.description  "              A common name for the entity."
   #
   _item.name            "_entity_name_com.name"
   _item.category_id     entity_name_com
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "HIV protease monomer"  
     "hemoglobin alpha chain"  
     "2-fluoro-1,4-dichloro benzene"  
     arbutin  
   #
save_
#
save_entity_name_sys
   _category.description     
;              Data items in the ENTITY_NAME_SYS category record the systematic
               name or names associated with the entity and the system that
               was used to construct the systematic name. In some cases, the
               entity name may not be the same as the name of the biological
               structure.
;

   _category.id              entity_name_sys
   _category.mandatory_code  no
   #
   _category_key.name  "_entity_name_sys.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _entity_name_sys.entity_id
    _entity_name_sys.name
      1  'EC 3.4.23.16'
      2  'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta'
      3  water
;

   #
save_
#
save__entity_name_sys.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_entity_name_sys.entity_id"
   _item.mandatory_code  yes
   #
save_
#
save__entity_name_sys.name
   _item_description.description  "              The systematic name for the entity."
   #
   _item.name            "_entity_name_sys.name"
   _item.category_id     entity_name_sys
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     hydroquinone-beta-D-pyranoside  
     "EC 2.1.1.1"  
     2-fluoro-1,4-dichlorobenzene  
   #
save_
#
save__entity_name_sys.system
   _item_description.description  "              The system used to generate the systematic name of the entity."
   #
   _item.name            "_entity_name_sys.system"
   _item.category_id     entity_name_sys
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Chemical Abstracts conventions"  
     "enzyme convention"  
     "Sigma catalog"  
   #
save_
#
save_entity_poly
   _category.description     
;              Data items in the ENTITY_POLY category record details about the
               polymer, such as the type of the polymer, the number of
               monomers and whether it has nonstandard features.
;

   _category.id              entity_poly
   _category.mandatory_code  no
   #
   _category_key.name  "_entity_poly.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _entity_poly.entity_id
    _entity_poly.type
    _entity_poly.nstd_chirality
    _entity_poly.nstd_linkage
    _entity_poly.nstd_monomer
    _entity_poly.type_details
     1  polypeptide(L)  no  no  no  .
;

   #
save_
#
save__entity_poly.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_entity_poly.entity_id"
   _item.category_id     entity_poly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_entity_poly.entity_id"
   #
save_
#
save__entity_poly.nstd_chirality
   _item_description.description  
;              A flag to indicate whether the polymer contains at least
               one monomer unit with chirality different from that specified in
               _entity_poly.type.
;

   #
   _item.name            "_entity_poly.nstd_chirality"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   
;                                 polymer contains no monomers with different
                                  chirality
;
  
     n    '                                 abbreviation for "no"'  
     yes  
;                                 polymer contains at least one monomer with
                                  different chirality
;
  
     y    '                                 abbreviation for "yes"'  
   #
save_
#
save__entity_poly.nstd_linkage
   _item_description.description  
;              A flag to indicate whether the polymer contains at least
               one monomer-to-monomer link different from that implied by
               _entity_poly.type.
;

   #
   _item.name            "_entity_poly.nstd_linkage"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "polymer contains no different links"  
     n    'abbreviation for "no"'  
     yes  
;                                 polymer contains at least one different
                                  link
;
  
     y    'abbreviation for "yes"'  
   #
save_
#
save__entity_poly.nstd_monomer
   _item_description.description  
;              A flag to indicate whether the polymer contains at least
               one monomer that is not considered standard.
;

   #
   _item.name            "_entity_poly.nstd_monomer"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "polymer contains no nonstandard monomers"  
     n    'abbreviation for "no"'  
     yes  
;                                 polymer contains at least one nonstandard
                                  monomer
;
  
     y    'abbreviation for "yes"'  
   #
save_
#
save__entity_poly.number_of_monomers
   _item_description.description  "              The number of monomers in the polymer."
   #
   _item.name            "_entity_poly.number_of_monomers"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__entity_poly.type
   _item_description.description  "              The type of the polymer."
   #
   _item.name            "_entity_poly.type"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_entity_poly.type"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _item_enumeration.value
     polypeptide(D)  
     polypeptide(L)  
     polydeoxyribonucleotide  
     polyribonucleotide  
     "polydeoxyribonucleotide/polyribonucleotide hybrid"  
     cyclic-pseudo-peptide  
     "peptide nucleic acid"  
     other  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_entity_poly.type"  cyclic-pseudo-peptide                                .  
     "_entity_poly.type"  other                                                .  
     "_entity_poly.type"  polydeoxyribonucleotide                              .  
     "_entity_poly.type"  "polydeoxyribonucleotide/polyribonucleotide hybrid"  .  
     "_entity_poly.type"  polypeptide(D)                                       .  
     "_entity_poly.type"  polypeptide(L)                                       .  
     "_entity_poly.type"  polyribonucleotide                                   .  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_entity_poly.type"
   #
save_
#
save__entity_poly.type_details
   _item_description.description  "              A description of special aspects of the polymer type."
   #
   _item.name            "_entity_poly.type_details"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "monomer Ala 16 is a D-amino acid"  
     "the oligomer contains alternating RNA and DNA units"  
   #
save_
#
save_entity_poly_seq
   _category.description     
;              Data items in the ENTITY_POLY_SEQ category specify the sequence
               of monomers in a polymer. Allowance is made for the possibility
               of microheterogeneity in a sample by allowing a given sequence
               number to be correlated with more than one monomer ID. The
               corresponding ATOM_SITE entries should reflect this
               heterogeneity.
;

   _category.id              entity_poly_seq
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_entity_poly_seq.entity_id"  
     "_entity_poly_seq.num"  
     "_entity_poly_seq.mon_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _entity_poly_seq.entity_id
    _entity_poly_seq.num
    _entity_poly_seq.mon_id
      1  1  PRO   1  2  GLN   1  3  ILE   1  4  THR   1  5  LEU
      1  6  TRP   1  7  GLN   1  8  ARG   1  9  PRO   1 10  LEU
      1 11  VAL   1 12  THR   1 13  ILE   1 14  LYS   1 15  ILE
      1 16  GLY   1 17  GLY   1 18  GLN   1 19  LEU   1 20  LYS
      1 21  GLU   1 22  ALA   1 23  LEU   1 24  LEU   1 25  ASP
    # - - - - data truncated for brevity - - - -
;

   #
save_
#
save__entity_poly_seq.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_entity_poly_seq.entity_id"
   _item.category_id     entity_poly_seq
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__entity_poly_seq.hetero
   _item_description.description  
;              A flag to indicate whether this monomer in the polymer is
               heterogeneous in sequence.
;

   #
   _item.name            "_entity_poly_seq.hetero"
   _item.category_id     entity_poly_seq
   _item.mandatory_code  no
   #
   _item_default.value  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "sequence is not heterogeneous at this monomer"  
     n    'abbreviation for "no"'  
     yes  "sequence is heterogeneous at this monomer"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__entity_poly_seq.mon_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_entity_poly_seq.mon_id"
   _item.category_id     entity_poly_seq
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__entity_poly_seq.num
   _item_description.description  
;              The value of _entity_poly_seq.num must uniquely and sequentially
               identify a record in the ENTITY_POLY_SEQ list.

               Note that this item must be a number and that the sequence
               numbers must progress in increasing numerical order.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_entity_poly_seq.num"                          entity_poly_seq      yes  
     "_atom_site.label_seq_id"                       atom_site            yes  
     "_entity_link.entity_seq_num_1"                 entity_link          no   
     "_entity_link.entity_seq_num_2"                 entity_link          no   
     "_geom_angle.atom_site_label_seq_id_1"          geom_angle           no   
     "_geom_angle.atom_site_label_seq_id_2"          geom_angle           no   
     "_geom_angle.atom_site_label_seq_id_3"          geom_angle           no   
     "_geom_bond.atom_site_label_seq_id_1"           geom_bond            no   
     "_geom_bond.atom_site_label_seq_id_2"           geom_bond            no   
     "_geom_contact.atom_site_label_seq_id_1"        geom_contact         no   
     "_geom_contact.atom_site_label_seq_id_2"        geom_contact         no   
     "_geom_hbond.atom_site_label_seq_id_A"          geom_hbond           no   
     "_geom_hbond.atom_site_label_seq_id_D"          geom_hbond           no   
     "_geom_hbond.atom_site_label_seq_id_H"          geom_hbond           no   
     "_geom_torsion.atom_site_label_seq_id_1"        geom_torsion         no   
     "_geom_torsion.atom_site_label_seq_id_2"        geom_torsion         no   
     "_geom_torsion.atom_site_label_seq_id_3"        geom_torsion         no   
     "_geom_torsion.atom_site_label_seq_id_4"        geom_torsion         no   
     "_struct_conf.beg_label_seq_id"                 struct_conf          yes  
     "_struct_conf.end_label_seq_id"                 struct_conf          yes  
     "_struct_conn.ptnr1_label_seq_id"               struct_conn          yes  
     "_struct_conn.ptnr2_label_seq_id"               struct_conn          yes  
     "_struct_mon_nucl.label_seq_id"                 struct_mon_nucl      yes  
     "_struct_mon_prot.label_seq_id"                 struct_mon_prot      yes  
     "_struct_mon_prot_cis.label_seq_id"             struct_mon_prot_cis  yes  
     "_struct_ref_seq.seq_align_beg"                 struct_ref_seq       yes  
     "_struct_ref_seq.seq_align_end"                 struct_ref_seq       yes  
     "_struct_ref_seq_dif.seq_num"                   struct_ref_seq_dif   no   
     "_struct_sheet_hbond.range_1_beg_label_seq_id"  struct_sheet_hbond   yes  
     "_struct_sheet_hbond.range_1_end_label_seq_id"  struct_sheet_hbond   yes  
     "_struct_sheet_hbond.range_2_beg_label_seq_id"  struct_sheet_hbond   yes  
     "_struct_sheet_hbond.range_2_end_label_seq_id"  struct_sheet_hbond   yes  
     "_struct_sheet_range.beg_label_seq_id"          struct_sheet_range   yes  
     "_struct_sheet_range.end_label_seq_id"          struct_sheet_range   yes  
     "_struct_site_gen.label_seq_id"                 struct_site_gen      yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_atom_site.label_seq_id"                       "_entity_poly_seq.num"  
     "_entity_link.entity_seq_num_1"                 "_entity_poly_seq.num"  
     "_entity_link.entity_seq_num_2"                 "_entity_poly_seq.num"  
     "_geom_angle.atom_site_label_seq_id_1"          "_atom_site.label_seq_id"  
     "_geom_angle.atom_site_label_seq_id_2"          "_atom_site.label_seq_id"  
     "_geom_angle.atom_site_label_seq_id_3"          "_atom_site.label_seq_id"  
     "_geom_bond.atom_site_label_seq_id_1"           "_atom_site.label_seq_id"  
     "_geom_bond.atom_site_label_seq_id_2"           "_atom_site.label_seq_id"  
     "_geom_contact.atom_site_label_seq_id_1"        "_atom_site.label_seq_id"  
     "_geom_contact.atom_site_label_seq_id_2"        "_atom_site.label_seq_id"  
     "_geom_hbond.atom_site_label_seq_id_A"          "_atom_site.label_seq_id"  
     "_geom_hbond.atom_site_label_seq_id_D"          "_atom_site.label_seq_id"  
     "_geom_hbond.atom_site_label_seq_id_H"          "_atom_site.label_seq_id"  
     "_geom_torsion.atom_site_label_seq_id_1"        "_atom_site.label_seq_id"  
     "_geom_torsion.atom_site_label_seq_id_2"        "_atom_site.label_seq_id"  
     "_geom_torsion.atom_site_label_seq_id_3"        "_atom_site.label_seq_id"  
     "_geom_torsion.atom_site_label_seq_id_4"        "_atom_site.label_seq_id"  
     "_struct_conf.beg_label_seq_id"                 "_atom_site.label_seq_id"  
     "_struct_conf.end_label_seq_id"                 "_atom_site.label_seq_id"  
     "_struct_conn.ptnr1_label_seq_id"               "_atom_site.label_seq_id"  
     "_struct_conn.ptnr2_label_seq_id"               "_atom_site.label_seq_id"  
     "_struct_mon_nucl.label_seq_id"                 "_atom_site.label_seq_id"  
     "_struct_mon_prot.label_seq_id"                 "_atom_site.label_seq_id"  
     "_struct_mon_prot_cis.label_seq_id"             "_atom_site.label_seq_id"  
     "_struct_ref_seq.seq_align_beg"                 "_entity_poly_seq.num"  
     "_struct_ref_seq.seq_align_end"                 "_entity_poly_seq.num"  
     "_struct_ref_seq_dif.seq_num"                   "_entity_poly_seq.num"  
     "_struct_sheet_hbond.range_1_beg_label_seq_id"  "_atom_site.label_seq_id"  
     "_struct_sheet_hbond.range_1_end_label_seq_id"  "_atom_site.label_seq_id"  
     "_struct_sheet_hbond.range_2_beg_label_seq_id"  "_atom_site.label_seq_id"  
     "_struct_sheet_hbond.range_2_end_label_seq_id"  "_atom_site.label_seq_id"  
     "_struct_sheet_range.beg_label_seq_id"          "_atom_site.label_seq_id"  
     "_struct_sheet_range.end_label_seq_id"          "_atom_site.label_seq_id"  
     "_struct_site_gen.label_seq_id"                 "_atom_site.label_seq_id"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__entity_src_gen.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_entity_src_gen.entity_id"
   _item.mandatory_code  yes
   #
save_
#
save__entity_src_gen.gene_src_common_name
   _item_description.description  
;              The common name of the natural organism from which the gene was
               obtained.
;

   #
   _item.name            "_entity_src_gen.gene_src_common_name"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     man       
     yeast     
     bacteria  
   #
save_
#
save__entity_src_gen.gene_src_details
   _item_description.description  
;              A description of special aspects of the natural organism from
               which the gene was obtained.
;

   #
   _item.name            "_entity_src_gen.gene_src_details"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__entity_src_gen.gene_src_genus
   _item_description.description  
;              The genus of the natural organism from which the gene was
               obtained.
;

   #
   _item.name            "_entity_src_gen.gene_src_genus"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Homo           
     Saccharomyces  
     Escherichia    
   #
save_
#
save__entity_src_gen.gene_src_species
   _item_description.description  
;              The species of the natural organism from which the gene was
               obtained.
;

   #
   _item.name            "_entity_src_gen.gene_src_species"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     sapiens     
     cerevisiae  
     coli        
   #
save_
#
save__entity_src_gen.gene_src_strain
   _item_description.description  
;              The strain of the natural organism from which the gene was
               obtained, if relevant.
;

   #
   _item.name            "_entity_src_gen.gene_src_strain"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save__entity_src_gen.gene_src_tissue
   _item_description.description  
;              The tissue of the natural organism from which the gene was
               obtained.
;

   #
   _item.name            "_entity_src_gen.gene_src_tissue"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     heart  
     liver  
     "eye lens"  
   #
save_
#
save__entity_src_gen.gene_src_tissue_fraction
   _item_description.description  
;              The subcellular fraction of the tissue of the natural organism
               from which the gene was obtained.
;

   #
   _item.name            "_entity_src_gen.gene_src_tissue_fraction"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     mitochondria  
     nucleus       
     membrane      
   #
save_
#
save__entity_src_gen.host_org_genus
   _item_description.description  
;              The genus of the organism that served as host for the production
               of the entity.
;

   #
   _item.name            "_entity_src_gen.host_org_genus"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Saccharomyces  
     Escherichia    
   #
save_
#
save__entity_src_gen.host_org_species
   _item_description.description  
;              The species of the organism that served as host for the
               production of the entity.
;

   #
   _item.name            "_entity_src_gen.host_org_species"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     cerevisiae  
     coli        
   #
save_
#
save__entity_src_nat.common_name
   _item_description.description  
;              The common name of the organism from which the entity
               was isolated.
;

   #
   _item.name            "_entity_src_nat.common_name"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     man       
     yeast     
     bacteria  
   #
save_
#
save__entity_src_nat.details
   _item_description.description  
;              A description of special aspects of the organism from which the
               entity was isolated.
;

   #
   _item.name            "_entity_src_nat.details"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__entity_src_nat.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_entity_src_nat.entity_id"
   _item.mandatory_code  yes
   #
save_
#
save__entity_src_nat.genus
   _item_description.description  "              The genus of the organism from which the entity was isolated."
   #
   _item.name            "_entity_src_nat.genus"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Homo           
     Saccharomyces  
     Escherichia    
   #
save_
#
save__entity_src_nat.species
   _item_description.description  "              The species of the organism from which the entity was isolated."
   #
   _item.name            "_entity_src_nat.species"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     sapiens     
     cerevisiae  
     coli        
   #
save_
#
save__entity_src_nat.strain
   _item_description.description  "              The strain of the organism from which the entity was isolated."
   #
   _item.name            "_entity_src_nat.strain"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save__entity_src_nat.tissue
   _item_description.description  "              The tissue of the organism from which the entity was isolated."
   #
   _item.name            "_entity_src_nat.tissue"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     heart  
     liver  
     "eye lens"  
   #
save_
#
save__entity_src_nat.tissue_fraction
   _item_description.description  
;              The subcellular fraction of the tissue of the organism from
               which the entity was isolated.
;

   #
   _item.name            "_entity_src_nat.tissue_fraction"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     mitochondria  
     nucleus       
     membrane      
   #
save_
#
save_entry
   _category.description     
;              There is only one item in the ENTRY category, _entry.id. This
               data item gives a name to this entry and is indirectly a key to
               the categories (such as CELL, GEOM, EXPTL) that describe
               information pertinent to the entire data block.
;

   _category.id              entry
   _category.mandatory_code  no
   #
   _category_key.name  "_entry.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entry_group      
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    _entry.id                              '5HVP'
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    _entry.id                              'TOZ'
;
  
   #
save_
#
save__entry.id
   _item_description.description  
;              The value of _entry.id identifies the data block.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_entry.id"                       entry                 yes  
     "_atom_sites.entry_id"            atom_sites            yes  
     "_cell.entry_id"                  cell                  yes  
     "_cell_measurement.entry_id"      cell_measurement      yes  
     "_chemical.entry_id"              chemical              yes  
     "_chemical_formula.entry_id"      chemical_formula      yes  
     "_computing.entry_id"             computing             yes  
     "_database.entry_id"              database              yes  
     "_database_PDB_matrix.entry_id"   database_PDB_matrix   yes  
     "_entry_link.entry_id"            entry_link            yes  
     "_exptl.entry_id"                 exptl                 yes  
     "_geom.entry_id"                  geom                  yes  
     "_journal.entry_id"               journal               yes  
     "_phasing_averaging.entry_id"     phasing_averaging     yes  
     "_phasing_isomorphous.entry_id"   phasing_isomorphous   yes  
     "_phasing_MAD.entry_id"           phasing_MAD           yes  
     "_phasing_MIR.entry_id"           phasing_MIR           yes  
     "_publ.entry_id"                  publ                  yes  
     "_publ_manuscript_incl.entry_id"  publ_manuscript_incl  yes  
     "_refine.entry_id"                refine                yes  
     "_refine_analyze.entry_id"        refine_analyze        yes  
     "_reflns.entry_id"                reflns                yes  
     "_struct.entry_id"                struct                yes  
     "_struct_keywords.entry_id"       struct_keywords       yes  
     "_struct_mon_details.entry_id"    struct_mon_details    yes  
     "_symmetry.entry_id"              symmetry              yes  
   #
   _item_aliases.alias_name  "_audit_block_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_atom_sites.entry_id"            "_entry.id"  
     "_cell.entry_id"                  "_entry.id"  
     "_cell_measurement.entry_id"      "_entry.id"  
     "_chemical.entry_id"              "_entry.id"  
     "_chemical_formula.entry_id"      "_entry.id"  
     "_computing.entry_id"             "_entry.id"  
     "_database.entry_id"              "_entry.id"  
     "_database_PDB_matrix.entry_id"   "_entry.id"  
     "_entry_link.entry_id"            "_entry.id"  
     "_exptl.entry_id"                 "_entry.id"  
     "_geom.entry_id"                  "_entry.id"  
     "_journal.entry_id"               "_entry.id"  
     "_phasing_averaging.entry_id"     "_entry.id"  
     "_phasing_isomorphous.entry_id"   "_entry.id"  
     "_phasing_MAD.entry_id"           "_entry.id"  
     "_phasing_MIR.entry_id"           "_entry.id"  
     "_publ.entry_id"                  "_entry.id"  
     "_publ_manuscript_incl.entry_id"  "_entry.id"  
     "_refine.entry_id"                "_entry.id"  
     "_refine_analyze.entry_id"        "_entry.id"  
     "_reflns.entry_id"                "_entry.id"  
     "_struct.entry_id"                "_entry.id"  
     "_struct_keywords.entry_id"       "_entry.id"  
     "_struct_mon_details.entry_id"    "_entry.id"  
     "_symmetry.entry_id"              "_entry.id"  
   #
   _item_type.code  code
   #
save_
#
save_entry_link
   _category.description     
;              Data items in the ENTRY_LINK category record the
               relationships between the current data block
               identified by _entry.id and other data blocks
               within the current file which may be referenced
               in the current data block.
;

   _category.id              entry_link
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_entry_link.id"  
     "_entry_link.entry_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entry_group      
   #
   _category_examples.detail  
;
    Example 1 - example file for the one-dimensional incommensurately
                modulated structure of K~2~SeO~4~.
;

   _category_examples.case    
;
    loop_
    _entry_link.id
    _entry_link.entry_id
    _entry_link.details
     KSE_COM  KSE_TEXT
              'experimental data common to ref./mod. structures'
     KSE_REF  KSE_TEXT  'reference structure'
     KSE_MOD  KSE_TEXT  'modulated structure'
;

   #
save_
#
save__entry_link.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_entry_link.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__entry_link.id
   _item_description.description  
;              The value of _entry_link.id identifies a data block
               related to the current data block.
;

   #
   _item.name            "_entry_link.id"
   _item.category_id     entry_link
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_audit_link_block_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  code
   #
save_
#
save__entry_link.details
   _item_description.description  
;              A description of the relationship between the data blocks
               identified by _entry_link.id and _entry_link.entry_id.
;

   #
   _item.name            "_entry_link.details"
   _item.category_id     entry_link
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_audit_link_block_description"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save_exptl
   _category.description     
;              Data items in the EXPTL category record details about the
               experimental work prior to the intensity measurements and
               details about the absorption-correction technique employed.
;

   _category.id              exptl
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_exptl.entry_id"  
     "_exptl.method"  
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4.
;

   _category_examples.case    
;
    _exptl.entry_id                    datablock1
    _exptl.absorpt_coefficient_mu      1.22
    _exptl.absorpt_correction_T_max    0.896
    _exptl.absorpt_correction_T_min    0.802
    _exptl.absorpt_correction_type     integration
    _exptl.absorpt_process_details
    ; Gaussian grid method from SHELX76
      Sheldrick, G. M., "SHELX-76: structure determination and
      refinement program", Cambridge University, UK, 1976
    ;
    _exptl.crystals_number             1
    _exptl.details
    ; Enraf-Nonius LT2 liquid nitrogen variable-temperature
      device used
    ;
    _exptl.method             'single-crystal x-ray diffraction'
    _exptl.method_details
    ; graphite monochromatized Cu K(alpha) fixed tube and
      Enraf-Nonius CAD4 diffractometer used
    ;
;

   #
save_
#
save__exptl.absorpt_coefficient_mu
   _item_description.description  
;              The absorption coefficient mu in reciprocal millimetres
               calculated from the atomic content of the cell, the density and
               the radiation wavelength.
;

   #
   _item.name            "_exptl.absorpt_coefficient_mu"
   _item.category_id     exptl
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_absorpt_coefficient_mu"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  reciprocal_millimetres
   #
save_
#
save__exptl.absorpt_correction_T_max
   _item_description.description  
;              The maximum transmission factor for the crystal and radiation.
               The maximum and minimum transmission factors are also referred
               to as the absorption correction
               A or 1/A*.
;

   #
   _item.name            "_exptl.absorpt_correction_T_max"
   _item.category_id     exptl
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_absorpt_correction_T_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__exptl.absorpt_correction_T_min
   _item_description.description  
;              The minimum transmission factor for the crystal and radiation.
               The maximum and minimum transmission factors are also referred
               to as the absorption correction
               A or 1/A*.
;

   #
   _item.name            "_exptl.absorpt_correction_T_min"
   _item.category_id     exptl
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_absorpt_correction_T_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__exptl.absorpt_correction_type
   _item_description.description  
;              The absorption correction type and method. The value
               'empirical' should NOT be used unless more detailed
               information is not available.
;

   #
   _item.name            "_exptl.absorpt_correction_type"
   _item.category_id     exptl
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_absorpt_correction_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     analytical   "analytical from crystal shape"  
     cylinder     cylindrical  
     empirical    "empirical from intensities"  
     gaussian     "Gaussian from crystal shape"  
     integration  "integration from crystal shape"  
     multi-scan   "symmetry-related measurements"  
     none         "no correction applied"  
     numerical    "numerical from crystal shape"  
     psi-scan     "psi-scan corrections"  
     refdelf      "refined from delta-F"  
     sphere       spherical  
   #
save_
#
save__exptl.absorpt_process_details
   _item_description.description  
;              Description of the absorption process applied to the
               intensities. A literature reference should be supplied for
               psi-scan techniques.
;

   #
   _item.name            "_exptl.absorpt_process_details"
   _item.category_id     exptl
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_absorpt_process_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "Tompa analytical"
   #
save_
#
save__exptl.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_exptl.entry_id"
   _item.mandatory_code  yes
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_exptl.entry_id"
   #
save_
#
save__exptl.crystals_number
   _item_description.description  
;              The total number of crystals used in the  measurement of
               intensities.
;

   #
   _item.name            "_exptl.crystals_number"
   _item.category_id     exptl
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_exptl.crystals_number"
   _pdbx_item_description.description  "Indicate the number of crystals used in your experiments"
   #
   _item_aliases.alias_name  "_exptl_crystals_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__exptl.details
   _item_description.description  
;              Any special information about the experimental work prior to the
               intensity measurement. See also _exptl_crystal.preparation.
;

   #
   _item.name            "_exptl.details"
   _item.category_id     exptl
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_special_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_exptl.details"
   #
save_
#
save__exptl.method
   _item_description.description  "              The method used in the experiment."
   #
   _item.name            "_exptl.method"
   _item.category_id     exptl
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_exptl.method"
   _pdbx_item_description.description  "The method(s) used in the experiment"
   #
   loop_
   _item_examples.case
     "X-RAY DIFFRACTION"  
     "NEUTRON DIFFRACTION"  
     "FIBER DIFFRACTION"  
     "ELECTRON CRYSTALLOGRAPHY"  
     "ELECTRON MICROSCOPY"  
     "SOLUTION NMR"  
     "SOLID-STATE NMR"  
     "SOLUTION SCATTERING"  
     "POWDER DIFFRACTION"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
   _item_enumeration.pdbx_value_display
     "X-RAY DIFFRACTION"         .                                                    "X-ray Diffraction"  
     "NEUTRON DIFFRACTION"       .                                                    "Neutron Diffraction"  
     "FIBER DIFFRACTION"         .                                                    "Fiber Diffraction"  
     "ELECTRON CRYSTALLOGRAPHY"  .                                                    "Electron Crystallography"  
     "ELECTRON MICROSCOPY"       .                                                    "Electron Microscopy"  
     "SOLUTION NMR"              .                                                    "Solution NMR"  
     "SOLID-STATE NMR"           .                                                    "Solid-state NMR"  
     "SOLUTION SCATTERING"       .                                                    "Solution Scattering"  
     "POWDER DIFFRACTION"        .                                                    "Powder Diffraction"  
     "INFRARED SPECTROSCOPY"     "IR and FTIR only as supporting methods"             "Infrared Spectrocsopy"  
     EPR                         "EPR only as a supporting method"                    EPR  
     "FLUORESCENCE TRANSFER"     "FLUORESCENCE TRANSFER only as a supporting method"  "Fluorescence Transfer"  
     "THEORETICAL MODEL"         "THEORETICAL MODEL only as a supporting method"      "Theoretical Model"  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_exptl.method"
   #
save_
#
save__exptl.method_details
   _item_description.description  "              A description of special aspects of the experimental method."
   #
   _item.name            "_exptl.method_details"
   _item.category_id     exptl
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "29 structures"  
     "minimized average structure"  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_exptl.method_details"
   #
save_
#
save_exptl_crystal
   _category.description     
;              Data items in the EXPTL_CRYSTAL category record the results of
               experimental measurements on the crystal or crystals used,
               such as shape, size or density.
;

   _category.id              exptl_crystal
   _category.mandatory_code  no
   #
   _category_key.name  "_exptl_crystal.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4.
;
  
;
    _exptl_crystal.id                  xst2l
    _exptl_crystal.colour              'pale yellow'
    _exptl_crystal.density_diffrn      1.113
    _exptl_crystal.density_Matthews    1.01
    _exptl_crystal.density_meas        1.11
    _exptl_crystal.density_meas_temp   294.5
    _exptl_crystal.density_method      'neutral buoyancy'
    _exptl_crystal.density_percent_sol 0.15
                                   # P = 1 - (1.23*N*MMass) / V
    _exptl_crystal.description         'hexagonal rod, uncut'
    _exptl_crystal.F_000               202
    _exptl_crystal.preparation
    ; hanging drop, crystal soaked in 10% ethylene glycol for
      10 h, then placed in nylon loop at data collection time
    ;
    _exptl_crystal.size_max            0.30
    _exptl_crystal.size_mid            0.20
    _exptl_crystal.size_min            0.05
    _exptl_crystal.size_rad            0.025
;
  
     
;
    Example 2 - using separate items to define upper and lower
                limits for a value.
;
  
;
    _exptl_crystal.id                  xst2l
    _exptl_crystal.density_meas_gt       2.5
    _exptl_crystal.density_meas_lt       5.0
;
  
     
;
    Example 3 - here the density was measured at some
                    unspecified temperature below room temperature.
;
  
;
    _exptl_crystal.id                  xst2l
    _exptl_crystal.density_meas_temp_lt 300
;
  
   #
save_
#
save__exptl_crystal.colour
   _item_description.description  "              The colour of the crystal."
   #
   _item.name            "_exptl_crystal.colour"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_colour"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _item_examples.case  "dark green"
   #
save_
#
save__exptl_crystal.density_diffrn
   _item_description.description  
;              Density values calculated from the crystal cell and contents. The
               units are megagrams per cubic metre (grams per cubic centimetre).
;

   #
   _item.name            "_exptl_crystal.density_diffrn"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_density_diffrn"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__exptl_crystal.density_Matthews
   _item_description.description  
;              The density of the crystal, expressed as the ratio of the
               volume of the asymmetric unit to the molecular mass of a
               monomer of the structure, in units of angstroms^3^ per dalton.

               Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497.
;

   #
   _item.name            "_exptl_crystal.density_Matthews"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_exptl_crystal.density_Matthews"
   _pdbx_item_description.description  "Vm/M : Vm= unit cell volume  and  M= total molecular weight of molecules/cell"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_exptl_crystal.density_Matthews"  1.5  1.5  
     "_exptl_crystal.density_Matthews"  1.5  5.6  
     "_exptl_crystal.density_Matthews"  5.6  5.6  
   #
save_
#
save__exptl_crystal.density_method
   _item_description.description  "              The method used to measure _exptl_crystal.density_meas."
   #
   _item.name            "_exptl_crystal.density_method"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_density_method"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__exptl_crystal.density_percent_sol
   _item_description.description  
;              Density value P calculated from the crystal cell and contents,
               expressed as per cent solvent.

               P = 1 - (1.23 N MMass) / V

               N     = the number of molecules in the unit cell
               MMass = the molecular mass of each molecule (gm/mole)
               V     = the volume of the unit cell (A^3^)
               1.23  = a conversion factor evaluated as:

                       (0.74 cm^3^/g) (10^24^ A^3^/cm^3^)
                       --------------------------------------
                            (6.02*10^23^) molecules/mole

                       where 0.74 is an assumed value for the partial specific
                       volume of the molecule
;

   #
   _item.name            "_exptl_crystal.density_percent_sol"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_exptl_crystal.density_percent_sol"
   _pdbx_item_description.description  "Percent solvent content of cell"
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0    0.0  
       0.0    0.0  
     100.0  100.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_exptl_crystal.density_percent_sol"  15  15  
     "_exptl_crystal.density_percent_sol"  15  80  
     "_exptl_crystal.density_percent_sol"  80  80  
   #
   _item_type.code  float
   #
save_
#
save__exptl_crystal.description
   _item_description.description  
;              A description of the quality and habit of the crystal.
               The crystal dimensions should not normally be reported here;
               use instead the specific items in the EXPTL_CRYSTAL category
               relating to size for the gross dimensions of the crystal and
               data items in the EXPTL_CRYSTAL_FACE category to describe the
               relationship between individual faces.
;

   #
   _item.name            "_exptl_crystal.description"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_description"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__exptl_crystal.F_000
   _item_description.description  
;              The effective number of electrons in the crystal unit cell
               contributing to F(000). This may contain dispersion contributions
               and is calculated as

               F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^

               f~r~ = real part of the scattering factors at theta = 0 degree
               f~i~ = imaginary part of the scattering factors at
               theta = 0 degree

                      the sum is taken over each atom in the unit cell
;

   #
   _item.name            "_exptl_crystal.F_000"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_F_000"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__exptl_crystal.id
   _item_description.description  
;              The value of _exptl_crystal.id must uniquely identify a record in
               the EXPTL_CRYSTAL list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_exptl_crystal.id"                    exptl_crystal            yes  
     "_exptl_crystal_face.crystal_id"       exptl_crystal_face       yes  
     "_exptl_crystal_grow.crystal_id"       exptl_crystal_grow       yes  
     "_exptl_crystal_grow_comp.crystal_id"  exptl_crystal_grow_comp  yes  
     "_refln.crystal_id"                    refln                    no   
   #
   _item_aliases.alias_name  "_exptl_crystal_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_diffrn.crystal_id"                   "_exptl_crystal.id"  
     "_exptl_crystal_grow.crystal_id"       "_exptl_crystal.id"  
     "_exptl_crystal_face.crystal_id"       "_exptl_crystal.id"  
     "_exptl_crystal_grow_comp.crystal_id"  "_exptl_crystal.id"  
     "_refln.crystal_id"                    "_exptl_crystal.id"  
   #
   _item_type.code  code
   #
save_
#
save__exptl_crystal.preparation
   _item_description.description  
;              Details of crystal growth and preparation of the crystal (e.g.
               mounting) prior to the intensity measurements.
;

   #
   _item.name            "_exptl_crystal.preparation"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_preparation"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "mounted in an argon-filled quartz capillary"
   #
save_
#
save__exptl_crystal.size_max
   _item_description.description  
;              The maximum dimension of the crystal. This item may appear in a
               list with _exptl_crystal.id if multiple crystals are used in the
               experiment.
;

   #
   _item.name            "_exptl_crystal.size_max"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_size_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__exptl_crystal.size_mid
   _item_description.description  
;              The medial dimension of the crystal. This item may appear in a
               list with _exptl_crystal.id if multiple crystals are used in the
               experiment.
;

   #
   _item.name            "_exptl_crystal.size_mid"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_size_mid"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__exptl_crystal.size_min
   _item_description.description  
;              The minimum dimension of the crystal. This item may appear in a
               list with _exptl_crystal.id if multiple crystals are used in the
               experiment.
;

   #
   _item.name            "_exptl_crystal.size_min"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_size_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__exptl_crystal.size_rad
   _item_description.description  
;              The radius of the crystal, if the crystal is a sphere or a
               cylinder. This item may appear in a list with _exptl_crystal.id
               if multiple crystals are used in the experiment.
;

   #
   _item.name            "_exptl_crystal.size_rad"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_size_rad"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save_exptl_crystal_face
   _category.description     
;              Data items in the EXPTL_CRYSTAL_FACE category record details
               of the crystal faces.
;

   _category.id              exptl_crystal_face
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_exptl_crystal_face.crystal_id"  
     "_exptl_crystal_face.index_h"  
     "_exptl_crystal_face.index_k"  
     "_exptl_crystal_face.index_l"  
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4
                for the 100 face of crystal xstl1.
;

   _category_examples.case    
;
    _exptl_crystal_face.crystal_id     xstl1
    _exptl_crystal_face.index_h        1
    _exptl_crystal_face.index_k        0
    _exptl_crystal_face.index_l        0
    _exptl_crystal_face.diffr_chi      42.56
    _exptl_crystal_face.diffr_kappa    30.23
    _exptl_crystal_face.diffr_phi      -125.56
    _exptl_crystal_face.diffr_psi      -0.34
    _exptl_crystal_face.perp_dist      0.025
;

   #
save_
#
save__exptl_crystal_face.crystal_id
   _item_description.description  
;              This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;

   #
   _item.name            "_exptl_crystal_face.crystal_id"
   _item.mandatory_code  yes
   #
save_
#
save__exptl_crystal_face.diffr_chi
   _item_description.description  
;              The chi diffractometer setting angle in degrees for a specific
               crystal face associated with _exptl_crystal_face.perp_dist.
;

   #
   _item.name            "_exptl_crystal_face.diffr_chi"
   _item.category_id     exptl_crystal_face
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_face_diffr_chi"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__exptl_crystal_face.diffr_kappa
   _item_description.description  
;              The kappa diffractometer setting angle in degrees for a specific
               crystal face associated with _exptl_crystal_face.perp_dist.
;

   #
   _item.name            "_exptl_crystal_face.diffr_kappa"
   _item.category_id     exptl_crystal_face
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_face_diffr_kappa"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__exptl_crystal_face.diffr_phi
   _item_description.description  
;              The phi diffractometer setting angle in degrees for a specific
               crystal face associated with _exptl_crystal_face.perp_dist.
;

   #
   _item.name            "_exptl_crystal_face.diffr_phi"
   _item.category_id     exptl_crystal_face
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_face_diffr_phi"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__exptl_crystal_face.diffr_psi
   _item_description.description  
;              The psi diffractometer setting angle in degrees for a specific
               crystal face associated with _exptl_crystal_face.perp_dist.
;

   #
   _item.name            "_exptl_crystal_face.diffr_psi"
   _item.category_id     exptl_crystal_face
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_face_diffr_psi"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__exptl_crystal_face.index_h
   _item_description.description  
;              Miller index h of the crystal face associated with the value
               _exptl_crystal_face.perp_dist.
;

   #
   _item.name            "_exptl_crystal_face.index_h"
   _item.category_id     exptl_crystal_face
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_exptl_crystal_face_index_h"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_exptl_crystal_face.index_k"  
     "_exptl_crystal_face.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__exptl_crystal_face.index_k
   _item_description.description  
;              Miller index k of the crystal face associated with the value
               _exptl_crystal_face.perp_dist.
;

   #
   _item.name            "_exptl_crystal_face.index_k"
   _item.category_id     exptl_crystal_face
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_exptl_crystal_face_index_k"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_exptl_crystal_face.index_h"  
     "_exptl_crystal_face.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__exptl_crystal_face.index_l
   _item_description.description  
;              Miller index l of the crystal face associated with the value
               _exptl_crystal_face.perp_dist.
;

   #
   _item.name            "_exptl_crystal_face.index_l"
   _item.category_id     exptl_crystal_face
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_exptl_crystal_face_index_l"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_exptl_crystal_face.index_h"  
     "_exptl_crystal_face.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__exptl_crystal_face.perp_dist
   _item_description.description  
;              The perpendicular distance in millimetres from the face to the
               centre of rotation of the crystal.
;

   #
   _item.name            "_exptl_crystal_face.perp_dist"
   _item.category_id     exptl_crystal_face
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_exptl_crystal_face_perp_dist"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save_exptl_crystal_grow
   _category.description     
;              Data items in the EXPTL_CRYSTAL_GROW category record details
               about the conditions and methods used to grow the crystal.
;

   _category.id              exptl_crystal_grow
   _category.mandatory_code  no
   #
   _category_key.name  "_exptl_crystal_grow.crystal_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    _exptl_crystal_grow.crystal_id      1
    _exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP'
    _exptl_crystal_grow.apparatus       'Linbro plates'
    _exptl_crystal_grow.atmosphere      'room air'
    _exptl_crystal_grow.pH              4.7
    _exptl_crystal_grow.temp            291
    _exptl_crystal_grow.time            'approximately 2 days'
;

   #
save_
#
save__exptl_crystal_grow.apparatus
   _item_description.description  "              The physical apparatus in which the crystal was grown."
   #
   _item.name            "_exptl_crystal_grow.apparatus"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Linbro plate"  
     "sandwich box"  
     "ACA plates"  
   #
save_
#
save__exptl_crystal_grow.atmosphere
   _item_description.description  
;              The nature of the gas or gas mixture in which the crystal was
               grown.
;

   #
   _item.name            "_exptl_crystal_grow.atmosphere"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "room air"  
     nitrogen  
     argon  
   #
save_
#
save__exptl_crystal_grow.crystal_id
   _item_description.description  
;              This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;

   #
   _item.name            "_exptl_crystal_grow.crystal_id"
   _item.mandatory_code  yes
   #
save_
#
save__exptl_crystal_grow.details
   _item_description.description  "              A description of special aspects of the crystal growth."
   #
   _item.name            "_exptl_crystal_grow.details"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     
;                                 Solution 2 was prepared as a well solution and
                                  mixed. A droplet containing 2 \ml of solution
                                  1 was delivered onto a cover slip; 2 \ml of
                                  solution 2 was added to the droplet without
                                  mixing.
;
  
     
;                                 Crystal plates were originally stored at room
                                  temperature for 1 week but no nucleation
                                  occurred. They were then transferred to 4
                                  degrees C, at which temperature well formed
                                  single crystals grew in 2 days.
;
  
     
;                                 The dependence on pH for successful crystal
                                  growth is very sharp. At pH 7.4 only showers
                                  of tiny crystals grew, at pH 7.5 well formed
                                  single crystals grew, at pH 7.6 no
                                  crystallization occurred at all.
;
  
   #
save_
#
save__exptl_crystal_grow.method
   _item_description.description  "              The method used to grow the crystals."
   #
   _item.name            "_exptl_crystal_grow.method"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item.name            "_exptl_crystal_grow.method"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _item_examples.case
     MICROBATCH  
     "VAPOR DIFFUSION, HANGING DROP"  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_exptl_crystal_grow.method"  "BATCH MODE"                      .  
     "_exptl_crystal_grow.method"  COUNTER-DIFFUSION                 .  
     "_exptl_crystal_grow.method"  EVAPORATION                       .  
     "_exptl_crystal_grow.method"  "EVAPORATION, RECRYSTALLIZATION"  .  
     "_exptl_crystal_grow.method"  "IN CELL"                         .  
     "_exptl_crystal_grow.method"  "LIPIDIC CUBIC PHASE"             .  
     "_exptl_crystal_grow.method"  "LIQUID DIFFUSION"                .  
     "_exptl_crystal_grow.method"  MICROBATCH                        .  
     "_exptl_crystal_grow.method"  MICRODIALYSIS                     .  
     "_exptl_crystal_grow.method"  MICROFLUIDIC                      .  
     "_exptl_crystal_grow.method"  "SLOW COOLING"                    .  
     "_exptl_crystal_grow.method"  "SMALL TUBES"                     .  
     "_exptl_crystal_grow.method"  "VAPOR DIFFUSION"                 .  
     "_exptl_crystal_grow.method"  "VAPOR DIFFUSION, HANGING DROP"   .  
     "_exptl_crystal_grow.method"  "VAPOR DIFFUSION, SITTING DROP"   .  
   #
save_
#
save__exptl_crystal_grow.method_ref
   _item_description.description  
;              A literature reference that describes the method used to grow
               the crystals.
;

   #
   _item.name            "_exptl_crystal_grow.method_ref"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "McPherson et al., 1988"
   #
save_
#
save__exptl_crystal_grow.pH
   _item_description.description  
;              The pH at which the crystal was grown. If more than one pH was
               employed during the crystallization process, the final pH should
               be noted here and the protocol involving multiple pH values
               should be described in _exptl_crystal_grow.details.
;

   #
   _item.name            "_exptl_crystal_grow.pH"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     14.0   0.0  
      0.0   0.0  
     14.0  14.0  
   #
   _item_type.code  float
   #
   loop_
   _item_examples.case
     7.4  
     7.6  
     4.3  
   #
   _pdbx_item_description.name         "_exptl_crystal_grow.pH"
   _pdbx_item_description.description  "Provide the pH of the buffer used in crystallization"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_exptl_crystal_grow.pH"  3.5  3.5  
     "_exptl_crystal_grow.pH"  3.5   10  
     "_exptl_crystal_grow.pH"   10   10  
   #
save_
#
save__exptl_crystal_grow.pressure
   _item_description.description  
;              The ambient pressure in kilopascals at which the crystal was
               grown.
;

   #
   _item.name            "_exptl_crystal_grow.pressure"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_exptl_crystal_grow.pressure_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  kilopascals
   #
save_
#
save__exptl_crystal_grow.pressure_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _exptl_crystal_grow.pressure.
;

   #
   _item.name            "_exptl_crystal_grow.pressure_esd"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_related.related_name   "_exptl_crystal_grow.pressure"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  kilopascals
   #
save_
#
save__exptl_crystal_grow.seeding
   _item_description.description  
;              A description of the protocol used for seeding the crystal
               growth.
;

   #
   _item.name            "_exptl_crystal_grow.seeding"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     macroseeding  
     
;                                 Microcrystals were introduced from a previous
                                  crystal growth experiment by transfer with a
                                  human hair.
;
  
   #
save_
#
save__exptl_crystal_grow.seeding_ref
   _item_description.description  
;              A literature reference that describes the protocol used to seed
               the crystal.
;

   #
   _item.name            "_exptl_crystal_grow.seeding_ref"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Stura et al., 1989"
   #
save_
#
save__exptl_crystal_grow.temp_details
   _item_description.description  
;              A description of special aspects of temperature control during
               crystal growth.
;

   #
   _item.name            "_exptl_crystal_grow.temp_details"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__exptl_crystal_grow.temp_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _exptl_crystal_grow.temp.
;

   #
   _item.name            "_exptl_crystal_grow.temp_esd"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_related.related_name   "_exptl_crystal_grow.temp"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
save_
#
save__exptl_crystal_grow.time
   _item_description.description  
;              The approximate time that the crystal took to grow to the size
               used for data collection.
;

   #
   _item.name            "_exptl_crystal_grow.time"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     overnight  
     "2-4 days"  
     "6 months"  
   #
save_
#
save_exptl_crystal_grow_comp
   _category.description     
;              Data items in the EXPTL_CRYSTAL_GROW_COMP category record
               details about the components of the solutions that were 'mixed'
               (by whatever means) to produce the crystal.

               In general, solution 1 is the solution that contains the
               molecule to be crystallized and solution 2 is the solution
               that contains the precipitant. However, the number of solutions
               required to describe the crystallization protocol is not limited
               to 2.

               Details of the crystallization protocol should be given in
               _exptl_crystal_grow_comp.details using the solutions
               described in EXPTL_CRYSTAL_GROW_COMP.
;

   _category.id              exptl_crystal_grow_comp
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_exptl_crystal_grow_comp.id"  
     "_exptl_crystal_grow_comp.crystal_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _exptl_crystal_grow_comp.crystal_id
    _exptl_crystal_grow_comp.id
    _exptl_crystal_grow_comp.sol_id
    _exptl_crystal_grow_comp.name
    _exptl_crystal_grow_comp.volume
    _exptl_crystal_grow_comp.conc
    _exptl_crystal_grow_comp.details
     1 1  1  'HIV-1 protease'  '0.002 ml'  '6 mg/ml'
    ; The protein solution was in a buffer containing 25 mM NaCl,
      100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide
    ;
     1 2 2 'NaCl'         '0.200 ml'  '4    M' 'in 3 mM NaAzide'
     1 3 2 'Acetic Acid'  '0.047 ml'  '100 mM' 'in 3 mM NaAzide'
     1 4 2 'Na Acetate'   '0.053 ml'  '100 mM'
    ; in 3 mM NaAzide. Buffer components were mixed to produce a
      pH of 4.7 according to a ratio calculated from the pKa. The
      actual pH of solution 2 was not measured.
    ;
     1 5 2 'water'        '0.700 ml'   'neat'  'in 3 mM NaAzide'
;

   #
save_
#
save__exptl_crystal_grow_comp.conc
   _item_description.description  "              The concentration of the solution component."
   #
   _item.name            "_exptl_crystal_grow_comp.conc"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "200 \ml"  
     "0.1 ml"  
   #
save_
#
save__exptl_crystal_grow_comp.details
   _item_description.description  
;              A description of any special aspects of the solution component.
               When the solution component is the one that contains the
               macromolecule, this could be the specification of the buffer in
               which the macromolecule was stored. When the solution component
               is a buffer component, this could be the methods (or formula)
               used to achieve a desired pH.
;

   #
   _item.name            "_exptl_crystal_grow_comp.details"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "in 3 mM NaAzide"  
     
;                                 The protein solution was in a buffer
                                  containing 25 mM NaCl, 100 mM NaMES/MES
                                  buffer, pH 7.5, 3 mM NaAzide
;
  
     
;                                 in 3 mM NaAzide. Buffer components were mixed
                                  to produce a pH of 4.7 according to a ratio
                                  calculated from the pKa. The actual pH of
                                  solution 2 was not measured.
;
  
   #
save_
#
save__exptl_crystal_grow_comp.crystal_id
   _item_description.description  
;              This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;

   #
   _item.name            "_exptl_crystal_grow_comp.crystal_id"
   _item.mandatory_code  yes
   #
save_
#
save__exptl_crystal_grow_comp.id
   _item_description.description  
;              The value of _exptl_crystal_grow_comp.id must uniquely identify
               each item in the EXPTL_CRYSTAL_GROW_COMP list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_exptl_crystal_grow_comp.id"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     1  
     A  
     "protein in buffer"  
   #
save_
#
save__exptl_crystal_grow_comp.name
   _item_description.description  "              A common name for the component of the solution."
   #
   _item.name            "_exptl_crystal_grow_comp.name"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "protein in buffer"  
     "acetic acid"  
   #
save_
#
save__exptl_crystal_grow_comp.sol_id
   _item_description.description  
;              An identifier for the solution to which the given solution
               component belongs.
;

   #
   _item.name            "_exptl_crystal_grow_comp.sol_id"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     1  
     "well solution"  
     "solution A"  
   #
save_
#
save__exptl_crystal_grow_comp.volume
   _item_description.description  "              The volume of the solution component."
   #
   _item.name            "_exptl_crystal_grow_comp.volume"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "200 \ml"  
     "0.1 ml"  
   #
save_
#
save_geom
   _category.description     
;              Data items in the GEOM and related (GEOM_ANGLE,
               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION)
               categories record details about the molecular
               geometry as calculated from the contents of the ATOM, CELL
               and SYMMETRY data.

               Geometry data are therefore redundant, in that they can be
               calculated from other more fundamental quantities in the data
               block. However, they provide a check on the correctness of
               both sets of data and enable the most important geometric data
               to be identified for publication by setting the appropriate
               publication flag.
;

   _category.id              geom
   _category.mandatory_code  no
   #
   _category_key.name  "_geom.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     geom_group       
   #
save_
#
save__geom.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_geom.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__geom.details
   _item_description.description  
;              A description of geometry not covered by the
               existing data names in the GEOM categories, such as
               least-squares planes.
;

   #
   _item.name            "_geom.details"
   _item.category_id     geom
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_special_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save_geom_angle
   _category.description     
;              Data items in the GEOM_ANGLE category record details about the
               bond angles as calculated from the contents
               of the ATOM, CELL and SYMMETRY data.
;

   _category.id              geom_angle
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_geom_angle.atom_site_id_1"  
     "_geom_angle.atom_site_id_2"  
     "_geom_angle.atom_site_id_3"  
     "_geom_angle.site_symmetry_1"  
     "_geom_angle.site_symmetry_2"  
     "_geom_angle.site_symmetry_3"  
   #
   loop_
   _category_group.id
     inclusive_group  
     geom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;

   _category_examples.case    
;
    loop_
    _geom_angle.atom_site_id_1
    _geom_angle.atom_site_id_2
    _geom_angle.atom_site_id_3
    _geom_angle.value
    _geom_angle.value_esd
    _geom_angle.site_symmetry_1
    _geom_angle.site_symmetry_2
    _geom_angle.site_symmetry_3
    _geom_angle.publ_flag
     C2  O1  C5   111.6  0.2  1_555  1_555  1_555  yes
     O1  C2  C3   110.9  0.2  1_555  1_555  1_555  yes
     O1  C2  O21  122.2  0.3  1_555  1_555  1_555  yes
     C3  C2  O21  127.0  0.3  1_555  1_555  1_555  yes
     C2  C3  N4   101.3  0.2  1_555  1_555  1_555  yes
     C2  C3  C31  111.3  0.2  1_555  1_555  1_555  yes
     C2  C3  H3   107    1    1_555  1_555  1_555  no
     N4  C3  C31  116.7  0.2  1_555  1_555  1_555  yes
    # - - - - data truncated for brevity - - - -
;

   #
save_
#
save__geom_angle.atom_site_id_1
   _item_description.description  
;              The identifier of the first of the three atom sites that define
               the angle.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_angle.atom_site_id_1"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_angle_atom_site_label_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_angle.atom_site_id_2"  
     "_geom_angle.atom_site_id_3"  
   #
save_
#
save__geom_angle.atom_site_label_alt_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_alt_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_atom_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_comp_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_seq_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_asym_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_id_2
   _item_description.description  
;              The identifier of the second of the three atom sites that define
               the angle. The second atom is taken to be the apex of the angle.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_angle.atom_site_id_2"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_angle_atom_site_label_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_angle.atom_site_id_1"  
     "_geom_angle.atom_site_id_3"  
   #
save_
#
save__geom_angle.atom_site_label_alt_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_alt_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_atom_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_comp_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_seq_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_asym_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_id_3
   _item_description.description  
;              The identifier of the third of the three atom sites that define
               the angle.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_angle.atom_site_id_3"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_angle_atom_site_label_3"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_angle.atom_site_id_1"  
     "_geom_angle.atom_site_id_2"  
   #
save_
#
save__geom_angle.atom_site_label_alt_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_alt_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_atom_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_atom_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_comp_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_comp_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_seq_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_seq_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_label_asym_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_label_asym_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_asym_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_atom_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_comp_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_seq_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_atom_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_asym_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_comp_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_seq_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_atom_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_atom_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_asym_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_asym_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_comp_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_comp_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.atom_site_auth_seq_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_angle.atom_site_auth_seq_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_angle.publ_flag
   _item_description.description  
;              This code signals whether the angle is referred to in a
               publication or should be placed in a table of significant angles.
;

   #
   _item.name            "_geom_angle.publ_flag"
   _item.category_id     geom_angle
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_angle_publ_flag"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "do not include angle in special list"  
     n    'abbreviation for "no"'  
     yes  "do include angle in special list"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__geom_angle.site_symmetry_1
   _item_description.description  
;              The symmetry code of the first of the three atom sites that
               define the angle.
;

   #
   _item.name            "_geom_angle.site_symmetry_1"
   _item.category_id     geom_angle
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_angle_site_symmetry_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_angle.site_symmetry_2
   _item_description.description  
;              The symmetry code of the second of the three atom sites that
               define the angle.
;

   #
   _item.name            "_geom_angle.site_symmetry_2"
   _item.category_id     geom_angle
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_angle_site_symmetry_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_angle.site_symmetry_3
   _item_description.description  
;              The symmetry code of the third of the three atom sites that
               define the angle.
;

   #
   _item.name            "_geom_angle.site_symmetry_3"
   _item.category_id     geom_angle
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_angle_site_symmetry_3"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_angle.value
   _item_description.description  
;              Angle in degrees defined by the three sites
               _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and
               _geom_angle.atom_site_id_3.
;

   #
   _item.name            "_geom_angle.value"
   _item.category_id     geom_angle
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_angle"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_geom_angle.value_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__geom_angle.value_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _geom_angle.value.
;

   #
   _item.name            "_geom_angle.value_esd"
   _item.category_id     geom_angle
   _item.mandatory_code  no
   #
   _item_related.related_name   "_geom_angle.value"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save_geom_bond
   _category.description     
;              Data items in the GEOM_BOND category record details about
               the bond lengths as calculated from the contents
               of the ATOM, CELL and SYMMETRY data.
;

   _category.id              geom_bond
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_geom_bond.atom_site_id_1"  
     "_geom_bond.atom_site_id_2"  
     "_geom_bond.site_symmetry_1"  
     "_geom_bond.site_symmetry_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     geom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;

   _category_examples.case    
;
    loop_
    _geom_bond.atom_site_id_1
    _geom_bond.atom_site_id_2
    _geom_bond.dist
    _geom_bond.dist_esd
    _geom_bond.site_symmetry_1
    _geom_bond.site_symmetry_2
    _geom_bond.publ_flag
      O1  C2   1.342  0.004  1_555  1_555  yes
      O1  C5   1.439  0.003  1_555  1_555  yes
      C2  C3   1.512  0.004  1_555  1_555  yes
      C2  O21  1.199  0.004  1_555  1_555  yes
      C3  N4   1.465  0.003  1_555  1_555  yes
      C3  C31  1.537  0.004  1_555  1_555  yes
      C3  H3   1.00   0.03   1_555  1_555  no
      N4  C5   1.472  0.003  1_555  1_555  yes
    # - - - - data truncated for brevity - - - -
;

   #
save_
#
save__geom_bond.atom_site_id_1
   _item_description.description  
;              The identifier of the first of the two atom sites that define the
               bond.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_bond.atom_site_id_1"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_bond_atom_site_label_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_geom_bond.atom_site_id_2"
   #
save_
#
save__geom_bond.atom_site_label_alt_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_alt_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_label_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_atom_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_label_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_comp_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_label_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_seq_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_label_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_asym_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_id_2
   _item_description.description  
;              The identifier of the second of the two atom sites that define
               the bond.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_bond.atom_site_id_2"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_bond_atom_site_label_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_geom_bond.atom_site_id_1"
   #
save_
#
save__geom_bond.atom_site_label_alt_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_alt_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_label_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_atom_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_label_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_comp_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_label_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_seq_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_label_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_label_asym_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_auth_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_auth_atom_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_auth_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_auth_asym_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_auth_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_auth_comp_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_auth_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_auth_seq_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_auth_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_auth_atom_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_auth_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_auth_asym_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_auth_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_auth_comp_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.atom_site_auth_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_bond.atom_site_auth_seq_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_bond.dist
   _item_description.description  "              The intramolecular bond distance in angstroms."
   #
   _item.name            "_geom_bond.dist"
   _item.category_id     geom_bond
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_bond_distance"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_geom_bond.dist_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_bond.dist_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _geom_bond.dist.
;

   #
   _item.name            "_geom_bond.dist_esd"
   _item.category_id     geom_bond
   _item.mandatory_code  no
   #
   _item_related.related_name   "_geom_bond.dist"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_bond.publ_flag
   _item_description.description  
;              This code signals whether the bond distance is referred to in a
               publication or should be placed in a list of significant bond
               distances.
;

   #
   _item.name            "_geom_bond.publ_flag"
   _item.category_id     geom_bond
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_bond_publ_flag"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "do not include bond in special list"  
     n    'abbreviation for "no"'  
     yes  "do include bond in special list"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__geom_bond.site_symmetry_1
   _item_description.description  
;              The symmetry code of the first of the two atom sites that
               define the bond.
;

   #
   _item.name            "_geom_bond.site_symmetry_1"
   _item.category_id     geom_bond
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_bond_site_symmetry_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_bond.site_symmetry_2
   _item_description.description  
;              The symmetry code of the second of the two atom sites that
               define the bond.
;

   #
   _item.name            "_geom_bond.site_symmetry_2"
   _item.category_id     geom_bond
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_bond_site_symmetry_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save_geom_contact
   _category.description     
;              Data items in the GEOM_CONTACT category record details about
               interatomic contacts as calculated from the contents
               of the ATOM, CELL and SYMMETRY data.
;

   _category.id              geom_contact
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_geom_contact.atom_site_id_1"  
     "_geom_contact.atom_site_id_2"  
     "_geom_contact.site_symmetry_1"  
     "_geom_contact.site_symmetry_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     geom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne
                 [Acta Cryst. (1992), C48, 2262-2264].
;

   _category_examples.case    
;
    loop_
    _geom_contact.atom_site_id_1
    _geom_contact.atom_site_id_2
    _geom_contact.dist
    _geom_contact.dist_esd
    _geom_contact.site_symmetry_1
    _geom_contact.site_symmetry_2
    _geom_contact.publ_flag
     O(1)  O(2)     2.735  0.003  1_555  1_555  yes
     H(O1) O(2)     1.82      .   1_555  1_555  no
;

   #
save_
#
save__geom_contact.atom_site_id_1
   _item_description.description  
;              The identifier of the first of the two atom sites that define the
               contact.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_contact.atom_site_id_1"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_contact_atom_site_label_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_geom_contact.atom_site_id_2"
   #
save_
#
save__geom_contact.atom_site_label_alt_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_alt_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_label_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_atom_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_label_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_comp_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_label_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_seq_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_label_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_asym_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_id_2
   _item_description.description  
;              The identifier of the second of the two atom sites that define
               the contact.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_contact.atom_site_id_2"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_contact_atom_site_label_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_dependent.dependent_name  "_geom_contact.atom_site_id_1"
   #
save_
#
save__geom_contact.atom_site_label_alt_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_alt_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_label_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_atom_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_label_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_comp_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_label_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_seq_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_label_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_label_asym_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_auth_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_auth_atom_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_auth_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_auth_asym_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_auth_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_auth_comp_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_auth_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_auth_seq_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_auth_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_auth_atom_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_auth_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_auth_asym_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_auth_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_auth_comp_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.atom_site_auth_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the contact.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_contact.atom_site_auth_seq_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_contact.dist
   _item_description.description  "              The interatomic contact distance in angstroms."
   #
   _item.name            "_geom_contact.dist"
   _item.category_id     geom_contact
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_contact_distance"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_geom_contact.dist_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_contact.dist_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _geom_contact.dist.
;

   #
   _item.name            "_geom_contact.dist_esd"
   _item.category_id     geom_contact
   _item.mandatory_code  no
   #
   _item_related.related_name   "_geom_contact.dist"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_contact.publ_flag
   _item_description.description  
;              This code signals whether the contact distance is referred to
               in a publication or should be placed in a list of significant
               contact distances.
;

   #
   _item.name            "_geom_contact.publ_flag"
   _item.category_id     geom_contact
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_contact_publ_flag"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "do not include distance in special list"  
     n    'abbreviation for "no"'  
     yes  "do include distance in special list"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__geom_contact.site_symmetry_1
   _item_description.description  
;              The symmetry code of the first of the two atom sites that
               define the contact.
;

   #
   _item.name            "_geom_contact.site_symmetry_1"
   _item.category_id     geom_contact
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_contact_site_symmetry_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_contact.site_symmetry_2
   _item_description.description  
;              The symmetry code of the second of the two atom sites that
               define the contact.
;

   #
   _item.name            "_geom_contact.site_symmetry_2"
   _item.category_id     geom_contact
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_contact_site_symmetry_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save_geom_hbond
   _category.description     
;              Data items in the GEOM_HBOND category record details about
               hydrogen bonds as calculated from the contents of the ATOM,
               CELL and SYMMETRY data.
;

   _category.id              geom_hbond
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_geom_hbond.atom_site_id_A"  
     "_geom_hbond.atom_site_id_D"  
     "_geom_hbond.atom_site_id_H"  
     "_geom_hbond.site_symmetry_A"  
     "_geom_hbond.site_symmetry_D"  
     "_geom_hbond.site_symmetry_H"  
   #
   loop_
   _category_group.id
     inclusive_group  
     geom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer,
                Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779].
;

   _category_examples.case    
;
    loop_
    _geom_hbond.atom_site_id_D
    _geom_hbond.atom_site_id_H
    _geom_hbond.atom_site_id_A
    _geom_hbond.dist_DH
    _geom_hbond.dist_HA
    _geom_hbond.dist_DA
    _geom_hbond.angle_DHA
    _geom_hbond.publ_flag

    N6   HN6  OW   0.888  1.921  2.801  169.6  yes
    OW   HO2  O7   0.917  1.923  2.793  153.5  yes
    OW   HO1  N10  0.894  1.886  2.842  179.7  yes
;

   #
save_
#
save__geom_hbond.angle_DHA
   _item_description.description  
;              The angle in degrees defined by the donor-, hydrogen- and
               acceptor-atom sites in a hydrogen bond.
;

   #
   _item.name            "_geom_hbond.angle_DHA"
   _item.category_id     geom_hbond
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_hbond_angle_DHA"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_geom_hbond.angle_DHA_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_hbond.angle_DHA_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _geom_hbond.angle_DHA.
;

   #
   _item.name            "_geom_hbond.angle_DHA_esd"
   _item.category_id     geom_hbond
   _item.mandatory_code  no
   #
   _item_related.related_name   "_geom_hbond.angle_DHA"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_hbond.atom_site_id_A
   _item_description.description  
;              The identifier of the acceptor-atom site that defines the
               hydrogen bond.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_hbond.atom_site_id_A"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_hbond_atom_site_label_A"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_hbond.atom_site_id_D"  
     "_geom_hbond.atom_site_id_H"  
   #
save_
#
save__geom_hbond.atom_site_label_alt_id_A
   _item_description.description  
;              An optional identifier of the acceptor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_alt_id_A"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_asym_id_A
   _item_description.description  
;              An optional identifier of the acceptor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_asym_id_A"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_atom_id_A
   _item_description.description  
;              An optional identifier of the acceptor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_atom_id_A"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_comp_id_A
   _item_description.description  
;              An optional identifier of the acceptor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_comp_id_A"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_seq_id_A
   _item_description.description  
;              An optional identifier of the acceptor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_seq_id_A"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_id_D
   _item_description.description  
;              The identifier of the donor-atom site that defines the hydrogen
               bond.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_hbond.atom_site_id_D"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_hbond_atom_site_label_D"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_hbond.atom_site_id_A"  
     "_geom_hbond.atom_site_id_H"  
   #
save_
#
save__geom_hbond.atom_site_label_alt_id_D
   _item_description.description  
;              An optional identifier of the donor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_alt_id_D"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_asym_id_D
   _item_description.description  
;              An optional identifier of the donor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_asym_id_D"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_atom_id_D
   _item_description.description  
;              An optional identifier of the donor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_atom_id_D"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_comp_id_D
   _item_description.description  
;              An optional identifier of the donor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_comp_id_D"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_seq_id_D
   _item_description.description  
;              An optional identifier of the donor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_seq_id_D"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_id_H
   _item_description.description  
;              The identifier of the hydrogen-atom site that defines the
               hydrogen bond.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_hbond.atom_site_id_H"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_hbond_atom_site_label_H"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_hbond.atom_site_id_A"  
     "_geom_hbond.atom_site_id_D"  
   #
save_
#
save__geom_hbond.atom_site_label_alt_id_H
   _item_description.description  
;              An optional identifier of the hydrogen-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_alt_id_H"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_asym_id_H
   _item_description.description  
;              An optional identifier of the hydrogen-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_asym_id_H"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_atom_id_H
   _item_description.description  
;              An optional identifier of the hydrogen-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_atom_id_H"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_comp_id_H
   _item_description.description  
;              An optional identifier of the hydrogen-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_comp_id_H"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_label_seq_id_H
   _item_description.description  
;              An optional identifier of the hydrogen-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_label_seq_id_H"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_asym_id_A
   _item_description.description  
;              An optional identifier of the acceptor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_asym_id_A"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_atom_id_A
   _item_description.description  
;              An optional identifier of the acceptor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_atom_id_A"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_comp_id_A
   _item_description.description  
;              An optional identifier of the acceptor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_comp_id_A"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_seq_id_A
   _item_description.description  
;              An optional identifier of the acceptor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_seq_id_A"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_asym_id_D
   _item_description.description  
;              An optional identifier of the donor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_asym_id_D"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_atom_id_D
   _item_description.description  
;              An optional identifier of the donor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_atom_id_D"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_comp_id_D
   _item_description.description  
;              An optional identifier of the donor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_comp_id_D"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_seq_id_D
   _item_description.description  
;              An optional identifier of the donor-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_seq_id_D"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_asym_id_H
   _item_description.description  
;              An optional identifier of the hydrogen-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_asym_id_H"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_atom_id_H
   _item_description.description  
;              An optional identifier of the hydrogen-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_atom_id_H"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_comp_id_H
   _item_description.description  
;              An optional identifier of the hydrogen-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_comp_id_H"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.atom_site_auth_seq_id_H
   _item_description.description  
;              An optional identifier of the hydrogen-atom site that defines
               the hydrogen bond.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_hbond.atom_site_auth_seq_id_H"
   _item.mandatory_code  no
   #
save_
#
save__geom_hbond.dist_DA
   _item_description.description  
;              The distance in angstroms between the donor- and acceptor-atom
               sites in a hydrogen bond.
;

   #
   _item.name            "_geom_hbond.dist_DA"
   _item.category_id     geom_hbond
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_hbond_distance_DA"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_geom_hbond.dist_DA_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_hbond.dist_DA_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               in angstroms of _geom_hbond.dist_DA.
;

   #
   _item.name            "_geom_hbond.dist_DA_esd"
   _item.category_id     geom_hbond
   _item.mandatory_code  no
   #
   _item_related.related_name   "_geom_hbond.dist_DH"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_hbond.dist_DH
   _item_description.description  
;              The distance in angstroms between the donor- and hydrogen-atom
               sites in a hydrogen bond.
;

   #
   _item.name            "_geom_hbond.dist_DH"
   _item.category_id     geom_hbond
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_hbond_distance_DH"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_geom_hbond.dist_DH_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_hbond.dist_DH_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               in angstroms of _geom_hbond.dist_DH.
;

   #
   _item.name            "_geom_hbond.dist_DH_esd"
   _item.category_id     geom_hbond
   _item.mandatory_code  no
   #
   _item_related.related_name   "_geom_hbond.dist_DH"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_hbond.dist_HA
   _item_description.description  
;              The distance in angstroms between the hydrogen- and acceptor-
               atom sites in a hydrogen bond.
;

   #
   _item.name            "_geom_hbond.dist_HA"
   _item.category_id     geom_hbond
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_hbond_distance_HA"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_geom_hbond.dist_HA_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_hbond.dist_HA_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               in angstroms of _geom_hbond.dist_HA.
;

   #
   _item.name            "_geom_hbond.dist_HA_esd"
   _item.category_id     geom_hbond
   _item.mandatory_code  no
   #
   _item_related.related_name   "_geom_hbond.dist_HA"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__geom_hbond.publ_flag
   _item_description.description  
;              This code signals whether the hydrogen-bond information is
               referred to in a publication or should be placed in a table of
               significant hydrogen-bond geometry.
;

   #
   _item.name            "_geom_hbond.publ_flag"
   _item.category_id     geom_hbond
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_hbond_publ_flag"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "do not include bond in special list"  
     n    'abbreviation for "no"'  
     yes  "do include bond in special list"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__geom_hbond.site_symmetry_A
   _item_description.description  
;              The symmetry code of the acceptor-atom site that defines the
               hydrogen bond.
;

   #
   _item.name            "_geom_hbond.site_symmetry_A"
   _item.category_id     geom_hbond
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_hbond_site_symmetry_A"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_hbond.site_symmetry_D
   _item_description.description  
;              The symmetry code of the donor-atom site that defines the
               hydrogen bond.
;

   #
   _item.name            "_geom_hbond.site_symmetry_D"
   _item.category_id     geom_hbond
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_hbond_site_symmetry_D"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_hbond.site_symmetry_H
   _item_description.description  
;              The symmetry code of the hydrogen-atom site that defines the
               hydrogen bond.
;

   #
   _item.name            "_geom_hbond.site_symmetry_H"
   _item.category_id     geom_hbond
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_hbond_site_symmetry_H"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save_geom_torsion
   _category.description     
;              Data items in the GEOM_TORSION category record details about
               torsion angles as calculated from the
               contents of the ATOM, CELL and SYMMETRY data.

               The vector direction _geom_torsion.atom_site_id_2 to
               _geom_torsion.atom_site_id_3 is the viewing direction, and the
               torsion angle is the angle of twist required to superimpose the
               projection of the vector between site 2 and site 1 onto the
               projection of the vector between site 3 and site 4. Clockwise
               torsions are positive, anticlockwise torsions are negative.

               Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.
;

   _category.id              geom_torsion
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_geom_torsion.atom_site_id_1"  
     "_geom_torsion.atom_site_id_2"  
     "_geom_torsion.atom_site_id_3"  
     "_geom_torsion.atom_site_id_4"  
     "_geom_torsion.site_symmetry_1"  
     "_geom_torsion.site_symmetry_2"  
     "_geom_torsion.site_symmetry_3"  
     "_geom_torsion.site_symmetry_4"  
   #
   loop_
   _category_group.id
     inclusive_group  
     geom_group       
   #
   _category_examples.detail  
;
    Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne
                [Acta Cryst. (1992), C48, 2262-2264].
;

   _category_examples.case    
;
    loop_
    _geom_torsion.atom_site_id_1
    _geom_torsion.atom_site_id_2
    _geom_torsion.atom_site_id_3
    _geom_torsion.atom_site_id_4
    _geom_torsion.value
    _geom_torsion.site_symmetry_1
    _geom_torsion.site_symmetry_2
    _geom_torsion.site_symmetry_3
    _geom_torsion.site_symmetry_4
    _geom_torsion.publ_flag
     C(9)   O(2)    C(7)    C(2)     71.8  1_555 1_555 1_555  1_555   yes
     C(7)   O(2)    C(9)    C(10)  -168.0  1_555 1_555 1_555  2_666   yes
     C(10)  O(3)    C(8)    C(6)   -167.7  1_555 1_555 1_555  1_555   yes
     C(8)   O(3)    C(10)   C(9)    -69.7  1_555 1_555 1_555  2_666   yes
     O(1)   C(1)    C(2)    C(3)   -179.5  1_555 1_555 1_555 1_555     no
     O(1)   C(1)    C(2)    C(7)     -0.6  1_555 1_555 1_555 1_555     no
;

   #
save_
#
save__geom_torsion.atom_site_id_1
   _item_description.description  
;              The identifier of the first of the four atom sites that define
               the torsion angle.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_torsion.atom_site_id_1"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_torsion_atom_site_label_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_torsion.atom_site_id_2"  
     "_geom_torsion.atom_site_id_3"  
     "_geom_torsion.atom_site_id_4"  
   #
save_
#
save__geom_torsion.atom_site_label_alt_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_alt_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_atom_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_comp_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_seq_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_asym_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_id_2
   _item_description.description  
;              The identifier of the second of the four atom sites that define
               the torsion angle.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_torsion.atom_site_id_2"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_torsion_atom_site_label_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_torsion.atom_site_id_1"  
     "_geom_torsion.atom_site_id_3"  
     "_geom_torsion.atom_site_id_4"  
   #
save_
#
save__geom_torsion.atom_site_label_alt_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_alt_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_atom_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_comp_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_seq_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_asym_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_id_3
   _item_description.description  
;              The identifier of the third of the four atom sites that define
               the torsion angle.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_torsion.atom_site_id_3"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_torsion_atom_site_label_3"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_torsion.atom_site_id_1"  
     "_geom_torsion.atom_site_id_2"  
     "_geom_torsion.atom_site_id_4"  
   #
save_
#
save__geom_torsion.atom_site_label_alt_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_alt_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_atom_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_atom_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_comp_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_comp_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_seq_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_seq_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_asym_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_asym_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_id_4
   _item_description.description  
;              The identifier of the fourth of the four atom sites that define
               the torsion angle.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_geom_torsion.atom_site_id_4"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_torsion_atom_site_label_4"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_geom_torsion.atom_site_id_1"  
     "_geom_torsion.atom_site_id_2"  
     "_geom_torsion.atom_site_id_3"  
   #
save_
#
save__geom_torsion.atom_site_label_alt_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_alt_id_4"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_atom_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_atom_id_4"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_comp_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_comp_id_4"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_seq_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_seq_id_4"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_label_asym_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_label_asym_id_4"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_atom_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_asym_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_comp_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_seq_id_1"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_atom_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_asym_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_comp_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_seq_id_2"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_atom_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_atom_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_asym_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_asym_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_comp_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_comp_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_seq_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_seq_id_3"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_atom_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_atom_id_4"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_asym_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_asym_id_4"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_comp_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_comp_id_4"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.atom_site_auth_seq_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_geom_torsion.atom_site_auth_seq_id_4"
   _item.mandatory_code  no
   #
save_
#
save__geom_torsion.publ_flag
   _item_description.description  
;              This code signals whether the torsion angle is referred to in a
               publication or should be placed in a table of significant
               torsion angles.
;

   #
   _item.name            "_geom_torsion.publ_flag"
   _item.category_id     geom_torsion
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_torsion_publ_flag"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "do not include angle in special list"  
     n    'abbreviation for "no"'  
     yes  "do include angle in special list"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__geom_torsion.site_symmetry_1
   _item_description.description  
;              The symmetry code of the first of the four atom sites that
               define the torsion angle.
;

   #
   _item.name            "_geom_torsion.site_symmetry_1"
   _item.category_id     geom_torsion
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_torsion_site_symmetry_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_torsion.site_symmetry_2
   _item_description.description  
;              The symmetry code of the second of the four atom sites that
               define the torsion angle.
;

   #
   _item.name            "_geom_torsion.site_symmetry_2"
   _item.category_id     geom_torsion
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_torsion_site_symmetry_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_torsion.site_symmetry_3
   _item_description.description  
;              The symmetry code of the third of the four atom sites that
               define the torsion angle.
;

   #
   _item.name            "_geom_torsion.site_symmetry_3"
   _item.category_id     geom_torsion
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_torsion_site_symmetry_3"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_torsion.site_symmetry_4
   _item_description.description  
;              The symmetry code of the fourth of the four atom sites that
               define the torsion angle.
;

   #
   _item.name            "_geom_torsion.site_symmetry_4"
   _item.category_id     geom_torsion
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_geom_torsion_site_symmetry_4"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__geom_torsion.value
   _item_description.description  "              The value of the torsion angle in degrees."
   #
   _item.name            "_geom_torsion.value"
   _item.category_id     geom_torsion
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_geom_torsion"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_geom_torsion.value_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__geom_torsion.value_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _geom_torsion.value.
;

   #
   _item.name            "_geom_torsion.value_esd"
   _item.category_id     geom_torsion
   _item.mandatory_code  no
   #
   _item_related.related_name   "_geom_torsion.value"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save_journal
   _category.description     
;              Data items in the JOURNAL category record details about the
               book-keeping by the journal staff when processing
               a data block submitted for publication.

               The creator of a data block will not normally specify these data.
               The data names are not defined in the dictionary because they are
               for journal use only.
;

   _category.id              journal
   _category.mandatory_code  no
   #
   _category_key.name  "_journal.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     iucr_group       
   #
   _category_examples.detail  
;
    Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith
                & Tozer (1991). Acta Cryst. C47, 2276-2277].
;

   _category_examples.case    
;
    _journal.entry_id                 'TOZ'
    _journal.date_recd_electronic     1991-04-15
    _journal.date_from_coeditor       1991-04-18
    _journal.date_accepted            1991-04-18
    _journal.date_printers_first      1991-08-07
    _journal.date_proofs_out          1991-08-07
    _journal.coeditor_code            HL0007
    _journal.techeditor_code          C910963
    _journal.coden_ASTM               ACSCEE
    _journal.name_full      'Acta Crystallographica Section C'
    _journal.year                     1991
    _journal.volume                   47
    _journal.issue                    NOV91
    _journal.page_first               2276
    _journal.page_last                2277
;

   #
save_
#
save__journal.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_journal.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__journal.coden_ASTM
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.coden_ASTM"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_coden_ASTM"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.coden_Cambridge
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.coden_Cambridge"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_coden_Cambridge"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.coeditor_address
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.coeditor_address"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_coeditor_address"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__journal.coeditor_code
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.coeditor_code"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_coeditor_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.coeditor_email
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.coeditor_email"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_coeditor_email"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.coeditor_fax
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.coeditor_fax"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_coeditor_fax"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.coeditor_name
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.coeditor_name"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_coeditor_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.coeditor_notes
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.coeditor_notes"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_coeditor_notes"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__journal.coeditor_phone
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.coeditor_phone"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_coeditor_phone"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.data_validation_number
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.data_validation_number"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_data_validation_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  code
   #
save_
#
save__journal.date_accepted
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_accepted"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_accepted"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.date_from_coeditor
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_from_coeditor"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_from_coeditor"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.date_to_coeditor
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_to_coeditor"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_to_coeditor"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.date_printers_final
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_printers_final"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_printers_final"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.date_printers_first
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_printers_first"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_printers_first"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.date_proofs_in
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_proofs_in"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_proofs_in"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.date_proofs_out
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_proofs_out"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_proofs_out"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.date_recd_copyright
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_recd_copyright"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_recd_copyright"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.date_recd_electronic
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_recd_electronic"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_recd_electronic"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.date_recd_hard_copy
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.date_recd_hard_copy"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_date_recd_hard_copy"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__journal.issue
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.issue"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_issue"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.language
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.language"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_language"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.name_full
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.name_full"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_name_full"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.page_first
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.page_first"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_page_first"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.page_last
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.page_last"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_page_last"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.paper_category
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.paper_category"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_paper_category"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.suppl_publ_number
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.suppl_publ_number"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_suppl_publ_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.suppl_publ_pages
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.suppl_publ_pages"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_suppl_publ_pages"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.techeditor_address
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.techeditor_address"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_techeditor_address"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__journal.techeditor_code
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.techeditor_code"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_techeditor_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.techeditor_email
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.techeditor_email"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_techeditor_email"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.techeditor_fax
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.techeditor_fax"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_techeditor_fax"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.techeditor_name
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.techeditor_name"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_techeditor_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.techeditor_notes
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.techeditor_notes"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_techeditor_notes"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__journal.techeditor_phone
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.techeditor_phone"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_techeditor_phone"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.volume
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.volume"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_volume"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal.year
   _item_description.description  "              Journal data items are defined by the journal staff."
   #
   _item.name            "_journal.year"
   _item.category_id     journal
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_year"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save_journal_index
   _category.description     
;              Data items in the JOURNAL_INDEX category are used to list terms
               used to generate the journal indexes.

               The creator of a data block will not normally specify these data
               items.
;

   _category.id              journal_index
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_journal_index.type"  
     "_journal_index.term"  
   #
   loop_
   _category_group.id
     inclusive_group  
     iucr_group       
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell
                [Acta Cryst. (1994), C50, 2067-2069].
;

   _category_examples.case    
;
    loop_
    _journal_index.type
    _journal_index.term
    _journal_index.subterm
      O   C16H19NO4            .
      S   alkaloids           (-)-norcocaine
      S   (-)-norcocaine       .
      S
    ;  [2R,3S-(2\b,3\b)]-methyl
       3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
    ;
        .
;

   #
save_
#
save__journal_index.subterm
   _item_description.description  "              Journal index data items are defined by the journal staff."
   #
   _item.name            "_journal_index.subterm"
   _item.category_id     journal_index
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_journal_index_subterm"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal_index.term
   _item_description.description  "              Journal index data items are defined by the journal staff."
   #
   _item.name            "_journal_index.term"
   _item.category_id     journal_index
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_journal_index_term"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__journal_index.type
   _item_description.description  "              Journal index data items are defined by the journal staff."
   #
   _item.name            "_journal_index.type"
   _item.category_id     journal_index
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_journal_index_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save_phasing
   _category.description     
;              Data items in the PHASING category record details about the
               phasing of the structure, listing the various methods used in
               the phasing process. Details about the application of each
               method are listed in the appropriate subcategories.
;

   _category.id              phasing
   _category.mandatory_code  no
   #
   _category_key.name  "_phasing.method"
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example.
;

   _category_examples.case    
;
    loop_
    _phasing.method
    'mir'
    'averaging'
;

   #
save_
#
save__phasing.method
   _item_description.description  
;              A listing of the method or methods used to phase this
               structure.
;

   #
   _item.name            "_phasing.method"
   _item.category_id     phasing
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
   _item_examples.detail
     abinitio     "                                 phasing by ab initio methods"  
     averaging    
;                                 phase improvement by averaging over multiple
                                  images of the structure
;
  
     dm           "                                 phasing by direct methods"  
     isas         
;                                 phasing by iterative single-wavelength
                                  anomalous scattering
;
  
     isir         
;                                 phasing by iterative single-wavelength
                                  isomorphous replacement
;
  
     isomorphous  
;                                 phasing beginning with phases calculated from
                                  an isomorphous structure
;
  
     mad          
;                                 phasing by multiple-wavelength anomalous
                                  dispersion
;
  
     mir          "                                 phasing by multiple isomorphous replacement"  
     miras        
;                                 phasing by multiple isomorphous replacement
                                  with anomalous scattering
;
  
     mr           "                                 phasing by molecular replacement"  
     sir          "                                 phasing by single isomorphous replacement"  
     siras        
;                                 phasing by single isomorphous replacement
                                  with anomalous scattering
;
  
   #
save_
#
save_phasing_averaging
   _category.description     
;              Data items in the PHASING_AVERAGING category record details
               about the phasing of the structure where methods involving
               averaging of multiple observations of the molecule in the
               asymmetric unit are involved.
;

   _category.id              phasing_averaging
   _category.mandatory_code  no
   #
   _category_key.name  "_phasing_averaging.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example.
;

   _category_examples.case    
;
    _phasing_averaging.entry_id     'EXAMHYPO'
    _phasing_averaging.method
    ; Iterative threefold averaging alternating with phase
      extensions by 0.5 reciprocal lattice units per cycle.
    ;
    _phasing_averaging.details
    ; The position of the threefold axis was redetermined every
      five cycles.
    ;
;

   #
save_
#
save__phasing_averaging.details
   _item_description.description  "              A description of special aspects of the averaging process."
   #
   _item.name            "_phasing_averaging.details"
   _item.category_id     phasing_averaging
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__phasing_averaging.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_phasing_averaging.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_averaging.method
   _item_description.description  
;              A description of the phase-averaging phasing method used to
               phase this structure.

               Note that this is not the computer program used, which is
               described in the SOFTWARE category, but rather the method
               itself.

               This data item should be used to describe significant
               methodological options used within the phase-averaging program.
;

   #
   _item.name            "_phasing_averaging.method"
   _item.category_id     phasing_averaging
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_phasing_isomorphous
   _category.description     
;              Data items in the PHASING_ISOMORPHOUS category record details
               about the phasing of the structure where a model isomorphous
               to the structure being phased was used to generate the initial
               phases.
;

   _category.id              phasing_isomorphous
   _category.mandatory_code  no
   #
   _category_key.name  "_phasing_isomorphous.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 4PHV and laboratory records for the
                structure corresponding to PDB entry 4PHV.
;

   _category_examples.case    
;
    _phasing_isomorphous.entry_id          '1ABC'
    _phasing_isomorphous.parent            'PDB entry 5HVP'
    _phasing_isomorphous.details
    ; The inhibitor and all solvent atoms were removed from the
      parent structure before beginning refinement. All static
      disorder present in the parent structure was also removed.
    ;
;

   #
save_
#
save__phasing_isomorphous.details
   _item_description.description  "              A description of special aspects of the isomorphous phasing."
   #
   _item.name            "_phasing_isomorphous.details"
   _item.category_id     phasing_isomorphous
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Residues 13-18 were eliminated from the
                                  starting model as it was anticipated that
                                  binding of the inhibitor would cause a
                                  structural rearrangement in this part of the
                                  structure.
;

   #
save_
#
save__phasing_isomorphous.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_phasing_isomorphous.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_isomorphous.method
   _item_description.description  
;              A description of the isomorphous-phasing method used to
               phase this structure.

               Note that this is not the computer program used, which is
               described in the SOFTWARE category, but rather the method
               itself.

               This data item should be used to describe significant
               methodological options used within the isomorphous phasing
               program.
;

   #
   _item.name            "_phasing_isomorphous.method"
   _item.category_id     phasing_isomorphous
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Iterative threefold averaging alternating with
                                  phase extension by 0.5 reciprocal lattice
                                  units per cycle.
;

   #
save_
#
save__phasing_isomorphous.parent
   _item_description.description  
;              Reference to the structure used to generate starting phases
               if the structure referenced in this data block was phased
               by virtue of being isomorphous to a known structure (e.g.
               a mutant that crystallizes in the same space group as the
               wild-type protein.)
;

   #
   _item.name            "_phasing_isomorphous.parent"
   _item.category_id     phasing_isomorphous
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_phasing_MAD
   _category.description     
;              Data items in the PHASING_MAD category record details about
               the phasing of the structure where methods involving
               multiple-wavelength anomalous-dispersion techniques are involved.
;

   _category.id              phasing_MAD
   _category.mandatory_code  no
   #
   _category_key.name  "_phasing_MAD.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Shapiro et al. [Nature (London)
                (1995), 374, 327-337].
;

   _category_examples.case    
;
    _phasing_MAD.entry_id        'NCAD'
;

   #
save_
#
save__phasing_MAD.details
   _item_description.description  "              A description of special aspects of the MAD phasing."
   #
   _item.name            "_phasing_MAD.details"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__phasing_MAD.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_phasing_MAD.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MAD.method
   _item_description.description  
;              A description of the MAD phasing method used to phase
               this structure.

               Note that this is not the computer program used, which is
               described in the SOFTWARE category, but rather the method
               itself.

               This data item should be used to describe significant
               methodological options used within the MAD phasing program.
;

   #
   _item.name            "_phasing_MAD.method"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_phasing_MAD_clust
   _category.description     
;              Data items in the PHASING_MAD_CLUST category record details
               about a cluster of experiments that contributed to the
               generation of a set of phases.
;

   _category.id              phasing_MAD_clust
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_phasing_MAD_clust.expt_id"  
     "_phasing_MAD_clust.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Shapiro et al. [Nature (London)
                (1995), 374, 327-337].
;

   _category_examples.case    
;
    loop_
    _phasing_MAD_clust.id
    _phasing_MAD_clust.expt_id
    _phasing_MAD_clust.number_set
      '4 wavelength'  1  4
      '5 wavelength'  1  5
      '5 wavelength'  2  5
;

   #
save_
#
save__phasing_MAD_clust.expt_id
   _item_description.description  
;              This data item is a pointer to _phasing_MAD_expt.id in the
               PHASING_MAD_EXPT category.
;

   #
   _item.name            "_phasing_MAD_clust.expt_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MAD_clust.id
   _item_description.description  
;              The value of _phasing_MAD_clust.id must, together with
               _phasing_MAD_clust.expt_id, uniquely identify a record in the
               PHASING_MAD_CLUST list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_phasing_MAD_clust.id"        phasing_MAD_clust  yes  
     "_phasing_MAD_set.clust_id"    phasing_MAD_set    yes  
     "_phasing_MAD_ratio.clust_id"  phasing_MAD_ratio  yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_phasing_MAD_set.clust_id"    "_phasing_MAD_clust.id"  
     "_phasing_MAD_ratio.clust_id"  "_phasing_MAD_clust.id"  
   #
   _item_type.code  line
   #
save_
#
save__phasing_MAD_clust.number_set
   _item_description.description  "              The number of data sets in this cluster of data sets."
   #
   _item.name            "_phasing_MAD_clust.number_set"
   _item.category_id     phasing_MAD_clust
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_phasing_MAD_expt
   _category.description     
;              Data items in the PHASING_MAD_EXPT category record details about
               a MAD phasing experiment, such as the number of experiments that
               were clustered together to produce a set of phases or the
               statistics for those phases.
;

   _category.id              phasing_MAD_expt
   _category.mandatory_code  no
   #
   _category_key.name  "_phasing_MAD_expt.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Shapiro et al. [Nature (London)
                (1995), 374, 327-337].
;

   _category_examples.case    
;
    loop_
    _phasing_MAD_expt.id
    _phasing_MAD_expt.number_clust
    _phasing_MAD_expt.R_normal_all
    _phasing_MAD_expt.R_normal_anom_scat
    _phasing_MAD_expt.delta_delta_phi
    _phasing_MAD_expt.delta_phi_sigma
    _phasing_MAD_expt.mean_fom
      1  2  0.063  0.451  58.5  20.3  0.88
      2  1  0.051  0.419  36.8  18.2  0.93
;

   #
save_
#
save__phasing_MAD_expt.delta_delta_phi
   _item_description.description  
;              The difference between two independent determinations of
               _phasing_MAD_expt.delta_phi.
;

   #
   _item.name            "_phasing_MAD_expt.delta_delta_phi"
   _item.category_id     phasing_MAD_expt
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_expt.delta_phi
   _item_description.description  
;              The phase difference between F~t~(h), the structure factor due
               to normal scattering from all atoms, and F~a~(h), the structure
               factor due to normal scattering from only the anomalous
               scatterers.
;

   #
   _item.name            "_phasing_MAD_expt.delta_phi"
   _item.category_id     phasing_MAD_expt
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_phasing_MAD_expt.delta_phi_sigma"
   _item_related.function_code  associated_esd
   #
save_
#
save__phasing_MAD_expt.delta_phi_sigma
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MAD_expt.delta_phi.
;

   #
   _item.name            "_phasing_MAD_expt.delta_phi_sigma"
   _item.category_id     phasing_MAD_expt
   _item.mandatory_code  no
   #
   _item_related.related_name   "_phasing_MAD_expt.delta_phi"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_expt.id
   _item_description.description  
;              The value of _phasing_MAD_expt.id must uniquely identify each
               record in the PHASING_MAD_EXPT list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_phasing_MAD_expt.id"        phasing_MAD_expt   yes  
     "_phasing_MAD_clust.expt_id"  phasing_MAD_clust  yes  
     "_phasing_MAD_set.expt_id"    phasing_MAD_set    yes  
     "_phasing_MAD_ratio.expt_id"  phasing_MAD_ratio  yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_phasing_MAD_clust.expt_id"  "_phasing_MAD_expt.id"  
     "_phasing_MAD_set.expt_id"    "_phasing_MAD_expt.id"  
     "_phasing_MAD_ratio.expt_id"  "_phasing_MAD_expt.id"  
   #
   _item_type.code  line
   #
save_
#
save__phasing_MAD_expt.mean_fom
   _item_description.description  "              The mean figure of merit."
   #
   _item.name            "_phasing_MAD_expt.mean_fom"
   _item.category_id     phasing_MAD_expt
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_expt.number_clust
   _item_description.description  "              The number of clusters of data sets in this phasing experiment."
   #
   _item.name            "_phasing_MAD_expt.number_clust"
   _item.category_id     phasing_MAD_expt
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__phasing_MAD_expt.R_normal_all
   _item_description.description  "              Definition..."
   #
   _item.name            "_phasing_MAD_expt.R_normal_all"
   _item.category_id     phasing_MAD_expt
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_expt.R_normal_anom_scat
   _item_description.description  "              Definition..."
   #
   _item.name            "_phasing_MAD_expt.R_normal_anom_scat"
   _item.category_id     phasing_MAD_expt
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save_phasing_MAD_ratio
   _category.description     
;              Data items in the PHASING_MAD_RATIO category record
               the ratios of phasing statistics between pairs of data sets
               in a MAD phasing experiment, in given shells of resolution.
;

   _category.id              phasing_MAD_ratio
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_phasing_MAD_ratio.clust_id"  
     "_phasing_MAD_ratio.expt_id"  
     "_phasing_MAD_ratio.wavelength_1"  
     "_phasing_MAD_ratio.wavelength_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Shapiro et al. [Nature (London)
                (1995), 374, 327-337].
;

   _category_examples.case    
;
    loop_
    _phasing_MAD_ratio.expt_id
    _phasing_MAD_ratio.clust_id
    _phasing_MAD_ratio.wavelength_1
    _phasing_MAD_ratio.wavelength_2
    _phasing_MAD_ratio.d_res_low
    _phasing_MAD_ratio.d_res_high
    _phasing_MAD_ratio.ratio_two_wl
    _phasing_MAD_ratio.ratio_one_wl
    _phasing_MAD_ratio.ratio_one_wl_centric
     1 '4 wavelength' 1.4013 1.4013 20.00 4.00     . 0.084 0.076
     1 '4 wavelength' 1.4013 1.3857 20.00 4.00 0.067     .     .
     1 '4 wavelength' 1.4013 1.3852 20.00 4.00 0.051     .     .
     1 '4 wavelength' 1.4013 1.3847 20.00 4.00 0.044     .     .
     1 '4 wavelength' 1.3857 1.3857 20.00 4.00     . 0.110 0.049
     1 '4 wavelength' 1.3857 1.3852 20.00 4.00 0.049     .     .
     1 '4 wavelength' 1.3857 1.3847 20.00 4.00 0.067     .     .
     1 '4 wavelength' 1.3852 1.3852 20.00 4.00     . 0.149 0.072
     1 '4 wavelength' 1.3852 1.3847 20.00 4.00 0.039     .     .
     1 '4 wavelength' 1.3847 1.3847 20.00 4.00     . 0.102 0.071

     1 '4 wavelength' 1.4013 1.4013  4.00 3.00     . 0.114 0.111
     1 '4 wavelength' 1.4013 1.3857  4.00 3.00 0.089     .     .
     1 '4 wavelength' 1.4013 1.3852  4.00 3.00 0.086     .     .
     1 '4 wavelength' 1.4013 1.3847  4.00 3.00 0.077     .     .
     1 '4 wavelength' 1.3857 1.3857  4.00 3.00     . 0.140 0.127
     1 '4 wavelength' 1.3857 1.3852  4.00 3.00 0.085     .     .
     1 '4 wavelength' 1.3857 1.3847  4.00 3.00 0.089     .     .
     1 '4 wavelength' 1.3852 1.3852  4.00 3.00     . 0.155 0.119
     1 '4 wavelength' 1.3852 1.3847  4.00 3.00 0.082     .     .
     1 '4 wavelength' 1.3847 1.3847  4.00 3.00     . 0.124 0.120

     1 '5 wavelength' 1.3857 1.3857 20.00 4.00     . 0.075 0.027
     1 '5 wavelength' 1.3857 1.3852 20.00 4.00 0.041     .     .
     1 '5 wavelength' 1.3857 1.3847 20.00 4.00 0.060     .     .
     1 '5 wavelength' 1.3857 1.3784 20.00 4.00 0.057     .     .
     1 '5 wavelength' 1.3857 1.2862 20.00 4.00 0.072     .     .
     1 '5 wavelength' 1.3852 1.3852 20.00 4.00     . 0.105 0.032
     1 '5 wavelength' 1.3852 1.3847 20.00 4.00 0.036     .     .
     1 '5 wavelength' 1.3852 1.3784 20.00 4.00 0.044     .     .
     1 '5 wavelength' 1.3852 1.2862 20.00 4.00 0.065     .     .
     1 '5 wavelength' 1.3847 1.3847 20.00 4.00     . 0.072 0.031
     1 '5 wavelength' 1.3847 1.3784 20.00 4.00 0.040     .     .
     1 '5 wavelength' 1.3847 1.2862 20.00 4.00 0.059     .     .
     1 '5 wavelength' 1.3784 1.3784 20.00 4.00     . 0.059 0.032
     1 '5 wavelength' 1.3784 1.2862 20.00 4.00 0.059     .     .
     1 '5 wavelength' 1.2862 1.3847 20.00 4.00     . 0.058 0.028

     1 '5 wavelength' 1.3857 1.3857  4.00 3.00     . 0.078 0.075
     1 '5 wavelength' 1.3857 1.3852  4.00 3.00 0.059     .     .
     1 '5 wavelength' 1.3857 1.3847  4.00 3.00 0.067     .     .
     1 '5 wavelength' 1.3857 1.3784  4.00 3.00 0.084     .     .
     1 '5 wavelength' 1.3857 1.2862  4.00 3.00 0.073     .     .
     1 '5 wavelength' 1.3852 1.3852  4.00 3.00     . 0.101 0.088
     1 '5 wavelength' 1.3852 1.3847  4.00 3.00 0.066     .     .
     1 '5 wavelength' 1.3852 1.3784  4.00 3.00 0.082     .     .
     1 '5 wavelength' 1.3852 1.2862  4.00 3.00 0.085     .     .
     1 '5 wavelength' 1.3847 1.3847  4.00 3.00     . 0.097 0.074
     1 '5 wavelength' 1.3847 1.3784  4.00 3.00 0.081     .     .
     1 '5 wavelength' 1.3847 1.2862  4.00 3.00 0.085     .     .
     1 '5 wavelength' 1.3784 1.3784  4.00 3.00     . 0.114 0.089
     1 '5 wavelength' 1.3784 1.2862  4.00 3.00 0.103     .     .
     1 '5 wavelength' 1.2862 1.2862  4.00 3.00     . 0.062 0.060

     2 '5 wavelength' 0.7263 0.7263 15.00 3.00     . 0.035 0.026
     2 '5 wavelength' 0.7263 0.7251 15.00 3.00 0.028     .     .
     2 '5 wavelength' 0.7263 0.7284 15.00 3.00 0.023     .     .
     2 '5 wavelength' 0.7263 0.7246 15.00 3.00 0.025     .     .
     2 '5 wavelength' 0.7263 0.7217 15.00 3.00 0.026     .     .
     2 '5 wavelength' 0.7251 0.7251 15.00 3.00     . 0.060 0.026
     2 '5 wavelength' 0.7251 0.7284 15.00 3.00 0.029     .     .
     2 '5 wavelength' 0.7251 0.7246 15.00 3.00 0.031     .     .
     2 '5 wavelength' 0.7251 0.7217 15.00 3.00 0.035     .     .
     2 '5 wavelength' 0.7284 0.7284 15.00 3.00     . 0.075 0.030
     2 '5 wavelength' 0.7284 0.7246 15.00 3.00 0.023     .     .
     2 '5 wavelength' 0.7284 0.7217 15.00 3.00 0.027     .     .
     2 '5 wavelength' 0.7246 0.7246 15.00 3.00     . 0.069 0.026
     2 '5 wavelength' 0.7246 0.7217 15.00 3.00 0.024     .     .
     2 '5 wavelength' 0.7217 0.7284 15.00 3.00     . 0.060 0.028

     2 '5 wavelength' 0.7263 0.7263  3.00 1.90     . 0.060 0.050
     2 '5 wavelength' 0.7263 0.7251  3.00 1.90 0.056     .     .
     2 '5 wavelength' 0.7263 0.7284  3.00 1.90 0.055     .     .
     2 '5 wavelength' 0.7263 0.7246  3.00 1.90 0.053     .     .
     2 '5 wavelength' 0.7263 0.7217  3.00 1.90 0.056     .     .
     2 '5 wavelength' 0.7251 0.7251  3.00 1.90     . 0.089 0.050
     2 '5 wavelength' 0.7251 0.7284  3.00 1.90 0.054     .     .
     2 '5 wavelength' 0.7251 0.7246  3.00 1.90 0.058     .     .
     2 '5 wavelength' 0.7251 0.7217  3.00 1.90 0.063     .     .
     2 '5 wavelength' 0.7284 0.7284  3.00 1.90     . 0.104 0.057
     2 '5 wavelength' 0.7284 0.7246  3.00 1.90 0.052     .     .
     2 '5 wavelength' 0.7284 0.7217  3.00 1.90 0.057     .     .
     2 '5 wavelength' 0.7246 0.7246  3.00 1.90     . 0.098 0.052
     2 '5 wavelength' 0.7246 0.7217  3.00 1.90 0.054     .     .
     2 '5 wavelength' 0.7217 0.7284  3.00 1.90     . 0.089 0.060
;

   #
save_
#
save__phasing_MAD_ratio.d_res_high
   _item_description.description  
;              The lowest value for the interplanar spacings for the
               reflection data used for the comparison of Bijvoet differences.
               This is called the highest resolution.
;

   #
   _item.name            "_phasing_MAD_ratio.d_res_high"
   _item.category_id     phasing_MAD_ratio
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_ratio.d_res_low
   _item_description.description  
;              The highest value for the interplanar spacings for the
               reflection data used for the comparison of Bijvoet differences.
               This is called the lowest resolution.
;

   #
   _item.name            "_phasing_MAD_ratio.d_res_low"
   _item.category_id     phasing_MAD_ratio
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_ratio.expt_id
   _item_description.description  
;              This data item is a pointer to _phasing_MAD_expt.id in the
               PHASING_MAD_EXPT category.
;

   #
   _item.name            "_phasing_MAD_ratio.expt_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MAD_ratio.clust_id
   _item_description.description  
;              This data item is a pointer to _phasing_MAD_clust.id in
               the PHASING_MAD_CLUST category.
;

   #
   _item.name            "_phasing_MAD_ratio.clust_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MAD_ratio.ratio_one_wl
   _item_description.description  
;              The root-mean-square Bijvoet difference at one wavelength for
               all reflections.
;

   #
   _item.name            "_phasing_MAD_ratio.ratio_one_wl"
   _item.category_id     phasing_MAD_ratio
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_ratio.ratio_one_wl_centric
   _item_description.description  
;              The root-mean-square Bijvoet difference at one wavelength for
               centric reflections. This would be equal to zero for perfect
               data and thus serves as an estimate of the noise in the
               anomalous signals.
;

   #
   _item.name            "_phasing_MAD_ratio.ratio_one_wl_centric"
   _item.category_id     phasing_MAD_ratio
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_ratio.ratio_two_wl
   _item_description.description  
;              The root-mean-square dispersive Bijvoet difference between
               two wavelengths for all reflections.
;

   #
   _item.name            "_phasing_MAD_ratio.ratio_two_wl"
   _item.category_id     phasing_MAD_ratio
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_ratio.wavelength_1
   _item_description.description  
;              This data item is a pointer to _phasing_MAD_set.wavelength in
               the PHASING_MAD_SET category.
;

   #
   _item.name            "_phasing_MAD_ratio.wavelength_1"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MAD_ratio.wavelength_2
   _item_description.description  
;              This data item is a pointer to _phasing_MAD_set.wavelength in
               the PHASING_MAD_SET category.
;

   #
   _item.name            "_phasing_MAD_ratio.wavelength_2"
   _item.mandatory_code  yes
   #
save_
#
save_phasing_MAD_set
   _category.description     
;              Data items in the PHASING_MAD_SET category record
               details about the individual data sets used in a MAD phasing
               experiment.
;

   _category.id              phasing_MAD_set
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_phasing_MAD_set.expt_id"  
     "_phasing_MAD_set.clust_id"  
     "_phasing_MAD_set.set_id"  
     "_phasing_MAD_set.wavelength"  
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Shapiro et al. [Nature (London)
                (1995), 374, 327-337].
;

   _category_examples.case    
;
    loop_
    _phasing_MAD_set.expt_id
    _phasing_MAD_set.clust_id
    _phasing_MAD_set.set_id
    _phasing_MAD_set.wavelength
    _phasing_MAD_set.wavelength_details
    _phasing_MAD_set.d_res_low
    _phasing_MAD_set.d_res_high
    _phasing_MAD_set.f_prime
    _phasing_MAD_set.f_double_prime
      1 '4 wavelength' aa 1.4013 'pre-edge'        20.00   3.00
                                                  -12.48   3.80
      1 '4 wavelength' bb 1.3857 'peak'           20.00   3.00
                                                  -31.22  17.20
      1 '4 wavelength' cc 1.3852 'edge'            20.00   3.00
                                                  -13.97  29.17
      1 '4 wavelength' dd 1.3847 'remote'          20.00   3.00
                                                   -6.67  17.34
      1 '5 wavelength' ee 1.3857 'ascending edge'  20.00   3.00
                                                  -28.33  14.84
      1 '5 wavelength' ff 1.3852 'peak'            20.00   3.00
                                                  -21.50  30.23
      1 '5 wavelength' gg 1.3847 'descending edge' 20.00   3.00
                                                  -10.71  20.35
      1 '5 wavelength' hh 1.3784 'remote 1'        20.00   3.00
                                                  -14.45  11.84
      1 '5 wavelength' ii 1.2862 'remote 2'        20.00   3.00
                                                   -9.03   9.01
      2 '5 wavelength' jj 0.7263 'pre-edge'        15.00   1.90
                                                  -21.10   4.08
      2 '5 wavelength' kk 0.7251 'edge'            15.00   1.90
                                                  -34.72   7.92
      2 '5 wavelength' ll 0.7248 'peak'            15.00   1.90
                                                  -24.87  10.30
      2 '5 wavelength' mm 0.7246 'descending edge' 15.00   1.90
                                                  -17.43   9.62
      2 '5 wavelength' nn 0.7217 'remote'          15.00   1.90
                                                  -13.26   8.40
;

   #
save_
#
save__phasing_MAD_set.clust_id
   _item_description.description  
;              This data item is a pointer to _phasing_MAD_clust.id in
               the PHASING_MAD_CLUST category.
;

   #
   _item.name            "_phasing_MAD_set.clust_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MAD_set.d_res_high
   _item_description.description  
;              The lowest value for the interplanar spacings for the
               reflection data used for this set of data. This is called
               the highest resolution.
;

   #
   _item.name            "_phasing_MAD_set.d_res_high"
   _item.category_id     phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_set.d_res_low
   _item_description.description  
;              The highest value for the interplanar spacings for the
               reflection data used for this set of data. This is called
               the lowest resolution.
;

   #
   _item.name            "_phasing_MAD_set.d_res_low"
   _item.category_id     phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_set.expt_id
   _item_description.description  
;              This data item is a pointer to _phasing_MAD_expt.id in the
               PHASING_MAD_EXPT category.
;

   #
   _item.name            "_phasing_MAD_set.expt_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MAD_set.f_double_prime
   _item_description.description  
;              The f'' component of the anomalous scattering factor for this
               wavelength.
;

   #
   _item.name            "_phasing_MAD_set.f_double_prime"
   _item.category_id     phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_set.f_prime
   _item_description.description  
;              The f' component of the anomalous scattering factor for this
               wavelength.
;

   #
   _item.name            "_phasing_MAD_set.f_prime"
   _item.category_id     phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_set.set_id
   _item_description.description  
;              This data item is a pointer to _phasing_set.id in the
               PHASING_SET category.
;

   #
   _item.name            "_phasing_MAD_set.set_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MAD_set.wavelength
   _item_description.description  "              The wavelength at which this data set was measured."
   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_phasing_MAD_set.wavelength"      phasing_MAD_set    yes  
     "_phasing_MAD_ratio.wavelength_1"  phasing_MAD_ratio  yes  
     "_phasing_MAD_ratio.wavelength_2"  phasing_MAD_ratio  yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_phasing_MAD_ratio.wavelength_1"  "_phasing_MAD_set.wavelength"  
     "_phasing_MAD_ratio.wavelength_2"  "_phasing_MAD_set.wavelength"  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MAD_set.wavelength_details
   _item_description.description  "              A descriptor for this wavelength in this cluster of data sets."
   #
   _item.name            "_phasing_MAD_set.wavelength_details"
   _item.category_id     phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     peak  
     remote  
     "ascending edge"  
   #
save_
#
save_phasing_MIR
   _category.description     
;              Data items in the PHASING_MIR category record details about
               the phasing of the structure where methods involving isomorphous
               replacement are involved.

               All isomorphous-replacement-based techniques are covered
               by this category, including single isomorphous replacement (SIR),
               multiple isomorphous replacement (MIR) and single or multiple
               isomorphous replacement plus anomalous scattering (SIRAS, MIRAS).
;

   _category.id              phasing_MIR
   _category.mandatory_code  no
   #
   _category_key.name  "_phasing_MIR.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
                (1993), 268, 10728-10738].
;

   _category_examples.case    
;
    _phasing_MIR.entry_id    1ABC
    _phasing_MIR.method
    ; Standard phase refinement (Blow & Crick, 1959)
    ;
;

   #
save_
#
save__phasing_MIR.details
   _item_description.description  
;              A description of special aspects of the isomorphous-replacement
               phasing.
;

   #
   _item.name            "_phasing_MIR.details"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__phasing_MIR.d_res_high
   _item_description.description  
;              The lowest value in angstroms for the interplanar spacings
               for the reflection data used for the native data set. This is
               called the highest resolution.
;

   #
   _item.name            "_phasing_MIR.d_res_high"
   _item.category_id     phasing_MIR
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR.d_res_low
   _item_description.description  
;              The highest value in angstroms for the interplanar spacings
               for the reflection data used for the native data set. This is
               called the lowest resolution.
;

   #
   _item.name            "_phasing_MIR.d_res_low"
   _item.category_id     phasing_MIR
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_phasing_MIR.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MIR.FOM
   _item_description.description  
;              The mean value of the figure of merit m for all reflections
               phased in the native data set.

                   int P~alpha~ exp(i*alpha) dalpha
               m = --------------------------------
                         int P~alpha~ dalpha

               P~a~ = the probability that the phase angle a is correct

               the integral is taken over the range alpha = 0 to 2 pi.
;

   #
   _item.name            "_phasing_MIR.FOM"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR.FOM_acentric
   _item_description.description  
;              The mean value of the figure of merit m for the acentric
               reflections phased in the native data set.

                   int P~alpha~ exp(i*alpha) dalpha
               m = --------------------------------
                         int P~alpha~ dalpha

               P~a~ = the probability that the phase angle a is correct

               the integral is taken over the range alpha = 0 to 2 pi.
;

   #
   _item.name            "_phasing_MIR.FOM_acentric"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR.FOM_centric
   _item_description.description  
;              The mean value of the figure of merit m for the centric
               reflections phased in the native data set.

                   int P~alpha~ exp(i*alpha) dalpha
               m = --------------------------------
                         int P~alpha~ dalpha

               P~a~ = the probability that the phase angle a is correct

               the integral is taken over the range alpha = 0 to 2 pi.
;

   #
   _item.name            "_phasing_MIR.FOM_centric"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR.method
   _item_description.description  
;              A description of the MIR phasing method applied to phase this
               structure.

               Note that this is not the computer program used, which is
               described in the SOFTWARE category, but rather the method
               itself.

               This data item should be used to describe significant
               methodological options used within the MIR phasing program.
;

   #
   _item.name            "_phasing_MIR.method"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__phasing_MIR.reflns
   _item_description.description  "              The total number of reflections phased in the native data set."
   #
   _item.name            "_phasing_MIR.reflns"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR.reflns_acentric
   _item_description.description  
;              The number of acentric reflections phased in the native data
               set.
;

   #
   _item.name            "_phasing_MIR.reflns_acentric"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR.reflns_centric
   _item_description.description  
;              The number of centric reflections phased in the native data
               set.
;

   #
   _item.name            "_phasing_MIR.reflns_centric"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR.reflns_criterion
   _item_description.description  
;              Criterion used to limit the reflections used in the phasing
               calculations.
;

   #
   _item.name            "_phasing_MIR.reflns_criterion"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "> 4 \s(I)"
   #
save_
#
save_phasing_MIR_der
   _category.description     
;              Data items in the PHASING_MIR_DER category record details
               about individual derivatives used in the phasing of the
               structure when methods involving isomorphous replacement are
               involved.

               A derivative in this context does not necessarily equate with
               a data set; for instance, the same data set could be used to
               one resolution limit as an isomorphous scatterer and to a
               different resolution (and with a different sigma cutoff) as an
               anomalous scatterer. These would be treated as two distinct
               derivatives, although both derivatives would point to the same
               data sets via _phasing_MIR_der.der_set_id and
               _phasing_MIR_der.native_set_id.
;

   _category.id              phasing_MIR_der
   _category.mandatory_code  no
   #
   _category_key.name  "_phasing_MIR_der.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
                (1993), 268, 10728-10738].
;

   _category_examples.case    
;
    loop_
    _phasing_MIR_der.id
    _phasing_MIR_der.number_of_sites
    _phasing_MIR_der.details
     KAu(CN)2  3
           'major site interpreted in difference Patterson'
     K2HgI4    6  'sites found in cross-difference Fourier'
     K3IrCl6   2  'sites found in cross-difference Fourier'
     All      11  'data for all three derivatives combined'
;

   #
save_
#
save__phasing_MIR_der.d_res_high
   _item_description.description  
;              The lowest value for the interplanar spacings for the
               reflection data used for this derivative. This is called the
               highest resolution.
;

   #
   _item.name            "_phasing_MIR_der.d_res_high"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der.d_res_low
   _item_description.description  
;              The highest value for  the interplanar spacings for the
               reflection data used for this derivative. This is called the
               lowest resolution.
;

   #
   _item.name            "_phasing_MIR_der.d_res_low"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der.der_set_id
   _item_description.description  
;              The data set that was treated as the derivative in this
               experiment.

               This data item is a pointer to _phasing_set.id in the
               PHASING_SET category.
;

   #
   _item.name            "_phasing_MIR_der.der_set_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MIR_der.details
   _item_description.description  
;              A description of special aspects of this derivative, its data,
               its solution or its use in phasing.
;

   #
   _item.name            "_phasing_MIR_der.details"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__phasing_MIR_der.id
   _item_description.description  
;              The value of _phasing_MIR_der.id must uniquely identify
               a record in the PHASING_MIR_DER list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_phasing_MIR_der.id"            phasing_MIR_der        yes  
     "_phasing_MIR_der_refln.der_id"  phasing_MIR_der_refln  yes  
     "_phasing_MIR_der_shell.der_id"  phasing_MIR_der_shell  yes  
     "_phasing_MIR_der_site.der_id"   phasing_MIR_der_site   yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_phasing_MIR_der_refln.der_id"  "_phasing_MIR_der.id"  
     "_phasing_MIR_der_shell.der_id"  "_phasing_MIR_der.id"  
     "_phasing_MIR_der_site.der_id"   "_phasing_MIR_der.id"  
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     KAu(CN)2     
     K2HgI4_anom  
     K2HgI4_iso   
   #
save_
#
save__phasing_MIR_der.native_set_id
   _item_description.description  
;              The data set that was treated as the native in this
               experiment.

               This data item is a pointer to _phasing_set.id in the
               PHASING_SET category.
;

   #
   _item.name            "_phasing_MIR_der.native_set_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MIR_der.number_of_sites
   _item_description.description  "              The number of heavy-atom sites in this derivative."
   #
   _item.name            "_phasing_MIR_der.number_of_sites"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_der.power_acentric
   _item_description.description  
;              The mean phasing power P for acentric reflections for this
               derivative.

                          sum|Fh~calc~^2^|
               P = (----------------------------)^1/2^
                    sum|Fph~obs~ - Fph~calc~|^2^

               Fph~obs~  = the observed structure-factor amplitude of this
                           derivative
               Fph~calc~ = the calculated structure-factor amplitude of this
                           derivative
               Fh~calc~  = the calculated structure-factor amplitude from the
                           heavy-atom model

               sum is taken over the specified reflections
;

   #
   _item.name            "_phasing_MIR_der.power_acentric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der.power_centric
   _item_description.description  
;              The mean phasing power P for centric reflections for this
               derivative.

                          sum|Fh~calc~^2^|
               P = (----------------------------)^1/2^
                    sum|Fph~obs~ - Fph~calc~|^2^

               Fph~obs~  = the observed structure-factor amplitude of the
                           derivative
               Fph~calc~ = the calculated structure-factor amplitude of the
                           derivative
               Fh~calc~  = the calculated structure-factor amplitude from the
                           heavy-atom model

               sum is taken over the specified reflections
;

   #
   _item.name            "_phasing_MIR_der.power_centric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der.R_cullis_acentric
   _item_description.description  
;              Residual factor R~cullis,acen~ for acentric reflections for this
               derivative.

               The Cullis R factor was originally defined only for centric
               reflections.  It is, however, also a useful statistical
               measure for acentric reflections, which is how it is used in
               this data item.

                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
          R~cullis,acen~ = ----------------------------------------
                                   sum|Fph~obs~ - Fp~obs~|

               Fp~obs~  = the observed structure-factor amplitude of the native
               Fph~obs~ = the observed structure-factor amplitude of the
                          derivative
               Fh~calc~ = the calculated structure-factor amplitude from the
                          heavy-atom model

               sum is taken over the specified reflections

               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
                    265, 15-38.
;

   #
   _item.name            "_phasing_MIR_der.R_cullis_acentric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der.R_cullis_anomalous
   _item_description.description  
;              Residual factor R~cullis,ano~ for anomalous reflections for this
               derivative.

               The Cullis R factor was originally defined only for centric
               reflections.  It is, however, also a useful statistical
               measure for anomalous  reflections, which is how it is used in
               this data item.

               This is tabulated for acentric terms.  A value less than 1.0
               means there is some contribution to the phasing from the
               anomalous data.

                            sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~|
            R~cullis,ano~ = ------------------------------------------------
                                   sum|Fph+~obs~ - Fph-~obs~|

               Fph+~obs~  = the observed positive Friedel structure-factor
                            amplitude for the derivative
               Fph-~obs~  = the observed negative Friedel structure-factor
                            amplitude for the derivative

               Fh+~calc~  = the calculated positive Friedel structure-factor
                            amplitude from the heavy-atom model
               Fh-~calc~  = the calculated negative Friedel structure-factor
                            amplitude from the heavy-atom model

               sum is taken over the specified reflections

               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
                    & North, A. C. T. (1961). Proc. R. Soc.  London Ser. A,
                    265, 15-38.
;

   #
   _item.name            "_phasing_MIR_der.R_cullis_anomalous"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der.R_cullis_centric
   _item_description.description  
;              Residual factor R~cullis~ for centric reflections for this
               derivative.

                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
               R~cullis~ = ----------------------------------------
                                   sum|Fph~obs~ - Fp~obs~|

               Fp~obs~  = the observed structure-factor amplitude of the native
               Fph~obs~ = the observed structure-factor amplitude of the
                          derivative
               Fh~calc~ = the calculated structure-factor amplitude from the
                          heavy-atom model

               sum is taken over the specified reflections

               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
                    265, 15-38.
;

   #
   _item.name            "_phasing_MIR_der.R_cullis_centric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der.reflns_acentric
   _item_description.description  
;              The number of acentric reflections used in phasing for this
               derivative.
;

   #
   _item.name            "_phasing_MIR_der.reflns_acentric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_der.reflns_anomalous
   _item_description.description  
;              The number of anomalous reflections used in phasing for this
               derivative.
;

   #
   _item.name            "_phasing_MIR_der.reflns_anomalous"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_der.reflns_centric
   _item_description.description  
;              The number of centric reflections used in phasing for this
               derivative.
;

   #
   _item.name            "_phasing_MIR_der.reflns_centric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_der.reflns_criteria
   _item_description.description  
;              Criteria used to limit the reflections used in the phasing
               calculations.
;

   #
   _item.name            "_phasing_MIR_der.reflns_criteria"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "> 4 \s(I)"
   #
save_
#
save_phasing_MIR_der_refln
   _category.description     
;              Data items in the PHASING_MIR_DER_REFLN category record details
               about the calculated structure factors obtained in an MIR
               phasing experiment.

               This list may contain information from a number of different
               derivatives; _phasing_MIR_der_refln.der_id indicates to which
               derivative a given record corresponds. (A derivative in this
               context does not necessarily equate with a data set; see the
               definition of the PHASING_MIR_DER category for a
               discussion of the meaning of derivative.)

               It is not necessary for the data items describing the measured
               value of F to appear in this list, as they will be
               given in the PHASING_SET_REFLN category. However, these
               items can also be listed here for completeness.
;

   _category.id              phasing_MIR_der_refln
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_phasing_MIR_der_refln.index_h"  
     "_phasing_MIR_der_refln.index_k"  
     "_phasing_MIR_der_refln.index_l"  
     "_phasing_MIR_der_refln.der_id"  
     "_phasing_MIR_der_refln.set_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the 6,1,25 reflection
                of an Hg/Pt derivative of protein NS1.
;

   _category_examples.case    
;
    _phasing_MIR_der_refln.index_h         6
    _phasing_MIR_der_refln.index_k         1
    _phasing_MIR_der_refln.index_l        25
    _phasing_MIR_der_refln.der_id         HGPT1
    _phasing_MIR_der_refln.set_id       'NS1-96'
    _phasing_MIR_der_refln.F_calc_au     106.66
    _phasing_MIR_der_refln.F_meas_au     204.67
    _phasing_MIR_der_refln.F_meas_sigma    6.21
    _phasing_MIR_der_refln.HL_A_iso       -3.15
    _phasing_MIR_der_refln.HL_B_iso       -0.76
    _phasing_MIR_der_refln.HL_C_iso        0.65
    _phasing_MIR_der_refln.HL_D_iso        0.23
    _phasing_MIR_der_refln.phase_calc    194.48
;

   #
save_
#
save__phasing_MIR_der_refln.der_id
   _item_description.description  
;              This data item is a pointer to _phasing_MIR_der.id in the
               PHASING_MIR_DER category.
;

   #
   _item.name            "_phasing_MIR_der_refln.der_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MIR_der_refln.F_calc
   _item_description.description  
;              The calculated value of the structure factor for this derivative,
               in electrons.
;

   #
   _item.name            "_phasing_MIR_der_refln.F_calc"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   _item_related.related_name   "_phasing_MIR_der_refln.F_calc_au"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  electrons
   #
save_
#
save__phasing_MIR_der_refln.F_calc_au
   _item_description.description  
;              The calculated value of the structure factor for this derivative,
               in arbitrary units.
;

   #
   _item.name            "_phasing_MIR_der_refln.F_calc_au"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   _item_related.related_name   "_phasing_MIR_der_refln.F_calc"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__phasing_MIR_der_refln.F_meas
   _item_description.description  
;              The measured value of the structure factor for this derivative,
               in electrons.
;

   #
   _item.name            "_phasing_MIR_der_refln.F_meas"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_phasing_MIR_der_refln.F_meas_sigma"  associated_esd        
     "_phasing_MIR_der_refln.F_meas_au"     conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  electrons
   #
save_
#
save__phasing_MIR_der_refln.F_meas_au
   _item_description.description  
;              The measured value of the structure factor for this derivative,
               in arbitrary units.
;

   #
   _item.name            "_phasing_MIR_der_refln.F_meas_au"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_phasing_MIR_der_refln.F_meas_sigma_au"  associated_esd        
     "_phasing_MIR_der_refln.F_meas"           conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  arbitrary
   #
save_
#
save__phasing_MIR_der_refln.F_meas_sigma
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MIR_der_refln.F_meas, in electrons.
;

   #
   _item.name            "_phasing_MIR_der_refln.F_meas_sigma"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_phasing_MIR_der_refln.F_meas"           associated_value      
     "_phasing_MIR_der_refln.F_meas_sigma_au"  conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_units.code  electrons
   #
save_
#
save__phasing_MIR_der_refln.F_meas_sigma_au
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MIR_der_refln.F_meas_au, in arbitrary units.
;

   #
   _item.name            "_phasing_MIR_der_refln.F_meas_sigma_au"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_phasing_MIR_der_refln.F_meas_au"     associated_value      
     "_phasing_MIR_der_refln.F_meas_sigma"  conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__phasing_MIR_der_refln.HL_A_iso
   _item_description.description  
;              The isomorphous Hendrickson-Lattman coefficient A~iso~ for this
               reflection for this derivative.

                         -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)
                              *  Fp~obs~ * cos(alphah~calc~)
               A~iso~ =  -----------------------------------------------
                                              E^2^

               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
                              for centric reflections
                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
                              for acentric reflections

               Fp~obs~      = the observed structure-factor amplitude of the
                              native
               Fph~obs~     = the observed structure-factor amplitude of the
                              derivative
               Fh~calc~     = the calculated structure-factor amplitude
                              from the heavy-atom model
               alphah~calc~ = the calculated phase from the heavy-atom model

               This coefficient appears in the expression for the phase
               probability of each isomorphous derivative:

               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]

               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
                    Cryst. B26, 136-143.
;

   #
   _item.name            "_phasing_MIR_der_refln.HL_A_iso"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_refln.HL_B_iso
   _item_description.description  
;              The isomorphous Hendrickson-Lattman coefficient B~iso~ for this
               reflection for this derivative.

                         -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)
                              *  Fp~obs~ * sin(alphah~calc~)
               B~iso~ =  -----------------------------------------------
                                              E^2^

               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
                              for centric reflections
                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
                              for acentric reflections

               Fp~obs~      = the observed structure-factor amplitude of the
                              native
               Fph~obs~     = the observed structure-factor amplitude of the
                              derivative
               Fh~calc~     = the calculated structure-factor amplitude
                              from the heavy-atom model
               alphah~calc~ = the phase calculated from the heavy-atom model

               This coefficient appears in the expression for the phase
               probability of each isomorphous derivative:

               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]

               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
                    Cryst. B26, 136-143.
;

   #
   _item.name            "_phasing_MIR_der_refln.HL_B_iso"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_refln.HL_C_iso
   _item_description.description  
;              The isomorphous Hendrickson-Lattman coefficient C~iso~ for this
               reflection for this derivative.

                         -Fp~obs~^2^ * [sin(alphah~calc~)^2^
                                     -  cos(alphah~calc~)^2^]
               C~iso~ =  ------------------------------------
                                        E^2^

               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
                              for centric reflections
                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
                              for acentric reflections

               Fp~obs~      = the observed structure-factor amplitude of the
                              native
               Fph~obs~     = the observed structure-factor amplitude of the
                              derivative
               Fh~calc~     = the calculated structure-factor amplitude
                              from the heavy-atom model
               alphah~calc~ = the phase calculated from the heavy-atom model

               This coefficient appears in the expression for the phase
               probability of each isomorphous derivative:

               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]

               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
                    Cryst. B26, 136-143.
;

   #
   _item.name            "_phasing_MIR_der_refln.HL_C_iso"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_refln.HL_D_iso
   _item_description.description  
;              The isomorphous Hendrickson-Lattman coefficient D~iso~ for this
               reflection for this derivative.

                         -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^
                                           * cos(alphah~calc~)^2^
               D~iso~ =  ----------------------------------------
                                          E^2^

               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
                              for centric reflections
                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
                              for acentric reflections

               Fp~obs~      = the observed structure-factor amplitude of the
                              native
               Fph~obs~     = the observed structure-factor amplitude of the
                              derivative
               Fh~calc~     = the calculated structure-factor amplitude
                              from the heavy-atom model
               alphah~calc~ = the phase calculated from the heavy-atom model

               This coefficient appears in the expression for the phase
               probability of each isomorphous derivative:

               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]

               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
                    Cryst. B26, 136-143.
;

   #
   _item.name            "_phasing_MIR_der_refln.HL_D_iso"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_refln.index_h
   _item_description.description  "              Miller index h for this reflection for this derivative."
   #
   _item.name            "_phasing_MIR_der_refln.index_h"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_refln.index_k"  
     "_phasing_MIR_der_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_der_refln.index_k
   _item_description.description  "              Miller index k for this reflection for this derivative."
   #
   _item.name            "_phasing_MIR_der_refln.index_k"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_refln.index_h"  
     "_phasing_MIR_der_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_der_refln.index_l
   _item_description.description  "              Miller index l for this reflection for this derivative."
   #
   _item.name            "_phasing_MIR_der_refln.index_l"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_refln.index_h"  
     "_phasing_MIR_der_refln.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_der_refln.phase_calc
   _item_description.description  
;              The calculated value of the structure-factor phase based on the
               heavy-atom model for this derivative in degrees.
;

   #
   _item.name            "_phasing_MIR_der_refln.phase_calc"
   _item.category_id     phasing_MIR_der_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__phasing_MIR_der_refln.set_id
   _item_description.description  
;              This data item is a pointer to _phasing_set.id in the
               PHASING_SET category.
;

   #
   _item.name            "_phasing_MIR_der_refln.set_id"
   _item.mandatory_code  yes
   #
save_
#
save_phasing_MIR_der_shell
   _category.description     
;              Data items in the PHASING_MIR_DER_SHELL category record
               statistics, broken down into shells of resolution, for an MIR
               phasing experiment.

               This list may contain information from a number of different
               derivatives; _phasing_MIR_der_shell.der_id indicates to which
               derivative a given record corresponds. (A derivative in this
               context does not necessarily equate with a data set; see the
               definition of the PHASING_MIR_DER category for a
               discussion of the meaning of derivative.)
;

   _category.id              phasing_MIR_der_shell
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_phasing_MIR_der_shell.der_id"  
     "_phasing_MIR_der_shell.d_res_low"  
     "_phasing_MIR_der_shell.d_res_high"  
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
                (1993), 268, 10728-10738]
                with addition of an arbitrary low-resolution limit.
;

   _category_examples.case    
;
    loop_
    _phasing_MIR_der_shell.der_id
    _phasing_MIR_der_shell.d_res_low
    _phasing_MIR_der_shell.d_res_high
    _phasing_MIR_der_shell.ha_ampl
    _phasing_MIR_der_shell.loc
     KAu(CN)2  15.0  8.3   54   26
     KAu(CN)2   8.3  6.4   54   20
     KAu(CN)2   6.4  5.2   50   20
     KAu(CN)2   5.2  4.4   44   23
     KAu(CN)2   4.4  3.8   39   23
     KAu(CN)2   3.8  3.4   33   21
     KAu(CN)2   3.4  3.0   28   17
     KAu(CN)2  15.0  3.0   38   21
     K2HgI4    15.0  8.3  149   87
     K2HgI4     8.3  6.4  121   73
     K2HgI4     6.4  5.2   95   61
     K2HgI4     5.2  4.4   80   60
     K2HgI4     4.4  3.8   73   63
     K2HgI4     3.8  3.4   68   57
     K2HgI4     3.4  3.0   63   46
     K2HgI4    15.0  3.0   79   58
     K3IrCl6   15.0  8.3   33   27
     K3IrCl6    8.3  6.4   40   23
     K3IrCl6    6.4  5.2   31   22
     K3IrCl6    5.2  4.4   27   23
     K3IrCl6    4.4  3.8   22   23
     K3IrCl6    3.8  3.4   19   20
     K3IrCl6    3.4  3.0   16   20
     K3IrCl6   15.0  3.0   23   21
;

   #
save_
#
save__phasing_MIR_der_shell.d_res_high
   _item_description.description  
;              The lowest value  for the interplanar spacings for the
               reflection data for this derivative in this shell. This is called
               the highest resolution.
;

   #
   _item.name            "_phasing_MIR_der_shell.d_res_high"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_shell.d_res_low
   _item_description.description  
;              The highest value for the interplanar spacings for the
               reflection data for this derivative in this shell. This is called
               the lowest resolution.
;

   #
   _item.name            "_phasing_MIR_der_shell.d_res_low"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_shell.der_id
   _item_description.description  
;              This data item is a pointer to _phasing_MIR_der.id in the
               PHASING_MIR_DER category.
;

   #
   _item.name            "_phasing_MIR_der_shell.der_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MIR_der_shell.fom
   _item_description.description  
;              The mean value of the figure of merit m for reflections for this
               derivative in this shell.

                   int P~alpha~ exp(i*alpha) dalpha
               m = --------------------------------
                         int P~alpha~ dalpha

               P~alpha~ = the probability that the phase angle alpha is correct

               int is taken over the range alpha = 0 to 2 pi.
;

   #
   _item.name            "_phasing_MIR_der_shell.fom"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_shell.ha_ampl
   _item_description.description  
;              The mean heavy-atom amplitude for reflections for this
               derivative in this shell.
;

   #
   _item.name            "_phasing_MIR_der_shell.ha_ampl"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_shell.loc
   _item_description.description  
;              The mean lack-of-closure error loc for reflections for this
               derivative in this shell.

               loc = sum|Fph~obs~ - Fph~calc~|

               Fph~obs~  = the observed structure-factor amplitude of the
                           derivative
               Fph~calc~ = the calculated structure-factor amplitude of the
                           derivative

               sum is taken over the specified reflections
;

   #
   _item.name            "_phasing_MIR_der_shell.loc"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_shell.phase
   _item_description.description  
;              The mean of the phase values for reflections for this
               derivative in this shell.
;

   #
   _item.name            "_phasing_MIR_der_shell.phase"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_shell.power
   _item_description.description  
;              The mean phasing power P for reflections for this derivative
               in this shell.

                          sum|Fh~calc~^2^|
               P = (----------------------------)^1/2^
                    sum|Fph~obs~ - Fph~calc~|^2^

               Fph~obs~  = the observed structure-factor amplitude of the
                           derivative
               Fph~calc~ = the calculated structure-factor amplitude of the
                           derivative
               Fh~calc~  = the calculated structure-factor amplitude from the
                           heavy-atom model

               sum is taken over the specified reflections
;

   #
   _item.name            "_phasing_MIR_der_shell.power"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_shell.R_cullis
   _item_description.description  
;              Residual factor R~cullis~ for centric reflections for this
               derivative in this shell.

                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
               R~cullis~ = ----------------------------------------
                                   sum|Fph~obs~ - Fp~obs~|

               Fp~obs~  = the observed structure-factor amplitude of the native
               Fph~obs~ = the observed structure-factor amplitude of the
                          derivative
               Fh~calc~ = the calculated structure-factor amplitude from the
                          heavy-atom model

               sum is taken over the specified reflections

               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
                    265, 15-38.
;

   #
   _item.name            "_phasing_MIR_der_shell.R_cullis"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_shell.R_kraut
   _item_description.description  
;              Residual factor R~kraut~ for general reflections for this
               derivative in this shell.

                          sum|Fph~obs~ - Fph~calc~|
               R~kraut~ = -------------------------
                                sum|Fph~obs~|

               Fph~obs~  = the observed structure-factor amplitude of the
                           derivative
               Fph~calc~ = the calculated structure-factor amplitude of the
                           derivative

               sum is taken over the specified reflections

               Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.
                    (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.
;

   #
   _item.name            "_phasing_MIR_der_shell.R_kraut"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_shell.reflns
   _item_description.description  "              The number of reflections in this shell."
   #
   _item.name            "_phasing_MIR_der_shell.reflns"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save_phasing_MIR_der_site
   _category.description     
;              Data items in the PHASING_MIR_DER_SITE category record details
               about the heavy-atom sites in an MIR phasing experiment.

               This list may contain information from a number of different
               derivatives; _phasing_MIR_der_site.der_id indicates to which
               derivative a given record corresponds. (A derivative in this
               context does not necessarily equate with a data set; see the
               definition of the PHASING_MIR_DER category for a
               discussion of the meaning of derivative.)
;

   _category.id              phasing_MIR_der_site
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_phasing_MIR_der_site.der_id"  
     "_phasing_MIR_der_site.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
                (1993), 268, 10728-10738]
                with occupancies converted from electrons to fractional.
;

   _category_examples.case    
;
    loop_
    _phasing_MIR_der_site.der_id
    _phasing_MIR_der_site.id
    _phasing_MIR_der_site.atom_type_symbol
    _phasing_MIR_der_site.occupancy
    _phasing_MIR_der_site.fract_x
    _phasing_MIR_der_site.fract_y
    _phasing_MIR_der_site.fract_z
    _phasing_MIR_der_site.B_iso
     KAu(CN)2  1  Au  0.40  0.082  0.266  0.615  33.0
     KAu(CN)2  2  Au  0.03  0.607  0.217  0.816  25.9
     KAu(CN)2  3  Au  0.02  0.263  0.782  0.906  15.7
     K2HgI4    1  Hg  0.63  0.048  0.286  0.636  33.7
     K2HgI4    2  Hg  0.34  0.913  0.768  0.889  36.7
     K2HgI4    3  Hg  0.23  0.974  0.455  0.974  24.2
     K2HgI4    4  Hg  0.28  0.903  0.836  0.859  14.7
     K2HgI4    5  Hg  0.07  0.489  0.200  0.885   6.4
     K2HgI4    6  Hg  0.07  0.162  0.799  0.889  32.9
     K3IrCl6   1  Ir  0.26  0.209  0.739  0.758  40.8
     K3IrCl6   2  Ir  0.05  0.279  0.613  0.752  24.9
;

   #
save_
#
save__phasing_MIR_der_site.atom_type_symbol
   _item_description.description  
;              This data item is a pointer to _atom_type.symbol in the
               ATOM_TYPE category.

               The scattering factors referenced via this data item should be
               those used in the refinement of the heavy-atom data; in some
               cases this is the scattering factor for the single heavy
               atom, in other cases these are the scattering factors for an
               atomic cluster.
;

   #
   _item.name            "_phasing_MIR_der_site.atom_type_symbol"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__phasing_MIR_der_site.B_iso
   _item_description.description  
;              Isotropic displacement parameter for this heavy-atom site in this
               derivative.
;

   #
   _item.name            "_phasing_MIR_der_site.B_iso"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   _item_related.related_name   "_phasing_MIR_der_site.B_iso_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_site.B_iso_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MIR_der_site.B_iso.
;

   #
   _item.name            "_phasing_MIR_der_site.B_iso_esd"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   _item_related.related_name   "_phasing_MIR_der_site.B_iso"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_site.Cartn_x
   _item_description.description  
;              The x coordinate of this heavy-atom position in this derivative
               specified as orthogonal angstroms. The orthogonal Cartesian axes
               are related to the cell axes as specified by the description
               given in _atom_sites.Cartn_transform_axes.
;

   #
   _item.name            "_phasing_MIR_der_site.Cartn_x"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.Cartn_y"  
     "_phasing_MIR_der_site.Cartn_z"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.Cartn_x_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_site.Cartn_x_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MIR_der_site.Cartn_x.
;

   #
   _item.name            "_phasing_MIR_der_site.Cartn_x_esd"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.Cartn_y_esd"  
     "_phasing_MIR_der_site.Cartn_z_esd"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.Cartn_x"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cartesian_coordinate_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_site.Cartn_y
   _item_description.description  
;              The y coordinate of this heavy-atom position in this derivative
               specified as orthogonal angstroms. The orthogonal Cartesian axes
               are related to the cell axes as specified by the description
               given in _atom_sites.Cartn_transform_axes.
;

   #
   _item.name            "_phasing_MIR_der_site.Cartn_y"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.Cartn_x"  
     "_phasing_MIR_der_site.Cartn_z"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.Cartn_y_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_site.Cartn_y_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MIR_der_site.Cartn_y.
;

   #
   _item.name            "_phasing_MIR_der_site.Cartn_y_esd"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.Cartn_x_esd"  
     "_phasing_MIR_der_site.Cartn_z_esd"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.Cartn_y"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cartesian_coordinate_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_site.Cartn_z
   _item_description.description  
;              The z coordinate of this heavy-atom position in this derivative
               specified as orthogonal angstroms. The orthogonal Cartesian axes
               are related to the cell axes as specified by the description
               given in _atom_sites.Cartn_transform_axes.
;

   #
   _item.name            "_phasing_MIR_der_site.Cartn_z"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.Cartn_x"  
     "_phasing_MIR_der_site.Cartn_y"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.Cartn_z_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_site.Cartn_z_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MIR_der_site.Cartn_z.
;

   #
   _item.name            "_phasing_MIR_der_site.Cartn_z_esd"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.Cartn_x_esd"  
     "_phasing_MIR_der_site.Cartn_y_esd"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.Cartn_z"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cartesian_coordinate_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_der_site.der_id
   _item_description.description  
;              This data item is a pointer to _phasing_MIR_der.id in the
               PHASING_MIR_DER category.
;

   #
   _item.name            "_phasing_MIR_der_site.der_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_MIR_der_site.details
   _item_description.description  "              A description of special aspects of the derivative site."
   #
   _item.name            "_phasing_MIR_der_site.details"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "binds to His 117"  
     "minor site obtained from difference Fourier"  
     "same as site 2 in the K2HgI4 derivative"  
   #
save_
#
save__phasing_MIR_der_site.fract_x
   _item_description.description  
;              The x coordinate of this heavy-atom position in this derivative
               specified as a fraction of _cell.length_a.
;

   #
   _item.name            "_phasing_MIR_der_site.fract_x"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.fract_y"  
     "_phasing_MIR_der_site.fract_z"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.fract_x_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  fractional_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__phasing_MIR_der_site.fract_x_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MIR_der_site.fract_x.
;

   #
   _item.name            "_phasing_MIR_der_site.fract_x_esd"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.fract_y_esd"  
     "_phasing_MIR_der_site.fract_z_esd"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.fract_x"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  fractional_coordinate_esd
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_site.fract_y
   _item_description.description  
;              The y coordinate of this heavy-atom position in this derivative
               specified as a fraction of _cell.length_b.
;

   #
   _item.name            "_phasing_MIR_der_site.fract_y"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.fract_x"  
     "_phasing_MIR_der_site.fract_z"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.fract_y_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  fractional_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__phasing_MIR_der_site.fract_y_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MIR_der_site.fract_y.
;

   #
   _item.name            "_phasing_MIR_der_site.fract_y_esd"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.fract_x_esd"  
     "_phasing_MIR_der_site.fract_z_esd"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.fract_y"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  fractional_coordinate_esd
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_site.fract_z
   _item_description.description  
;              The z coordinate of this heavy-atom position in this derivative
               specified as a fraction of _cell.length_c.
;

   #
   _item.name            "_phasing_MIR_der_site.fract_z"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.fract_x"  
     "_phasing_MIR_der_site.fract_y"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.fract_z_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  fractional_coordinate
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__phasing_MIR_der_site.fract_z_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_MIR_der_site.fract_z.
;

   #
   _item.name            "_phasing_MIR_der_site.fract_z_esd"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_MIR_der_site.fract_x_esd"  
     "_phasing_MIR_der_site.fract_y_esd"  
   #
   _item_related.related_name   "_phasing_MIR_der_site.fract_z"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  fractional_coordinate_esd
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_site.id
   _item_description.description  
;              The value of _phasing_MIR_der_site.id must uniquely identify each
               site in each derivative in the PHASING_MIR_DER_SITE list.

               The atom identifiers need not be unique over all sites in all
               derivatives; they need only be unique for each site in each
               derivative.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_phasing_MIR_der_site.id"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__phasing_MIR_der_site.occupancy
   _item_description.description  
;              The fraction of the atom type present at this heavy-atom site
               in a given derivative. The sum of the occupancies of all the
               atom types at this site may not significantly exceed 1.0 unless
               it is a dummy site.
;

   #
   _item.name            "_phasing_MIR_der_site.occupancy"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   _item_default.value  1.0
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_site.occupancy_anom
   _item_description.description  
;              The relative anomalous occupancy of the atom type
               present at this heavy-atom site in a given derivative.
               This atom occupancy will probably be on an arbitrary scale.
;

   #
   _item.name            "_phasing_MIR_der_site.occupancy_anom"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   _item_related.related_name   "_phasing_MIR_der_site.occupancy_anom_su"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__phasing_MIR_der_site.occupancy_anom_su
   _item_description.description  
;              The standard uncertainty (estimated standard deviation) of
               _phasing_MIR_der_site.occupancy_anom.
;

   #
   _item.name            "_phasing_MIR_der_site.occupancy_anom_su"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   _item_related.related_name   "_phasing_MIR_der_site.occupancy_anom"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_der_site.occupancy_iso
   _item_description.description  
;              The relative real isotropic occupancy of the atom type
               present at this heavy-atom site in a given derivative.
               This atom occupancy will probably be on an arbitrary scale.
;

   #
   _item.name            "_phasing_MIR_der_site.occupancy_iso"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   _item_related.related_name   "_phasing_MIR_der_site.occupancy_iso_su"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__phasing_MIR_der_site.occupancy_iso_su
   _item_description.description  
;              The standard uncertainty (estimated standard deviation) of
               _phasing_MIR_der_site.occupancy_iso.
;

   #
   _item.name            "_phasing_MIR_der_site.occupancy_iso_su"
   _item.category_id     phasing_MIR_der_site
   _item.mandatory_code  no
   #
   _item_related.related_name   "_phasing_MIR_der_site.occupancy_iso"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
save_
#
save_phasing_MIR_shell
   _category.description     
;              Data items in the PHASING_MIR_SHELL category record statistics
               for an isomorphous replacement phasing experiment.broken
               down into shells of resolution.
;

   _category.id              phasing_MIR_shell
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_phasing_MIR_shell.d_res_low"  
     "_phasing_MIR_shell.d_res_high"  
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
                (1993), 268, 10728-10738]
                with addition of an arbitrary low-resolution limit.
;

   _category_examples.case    
;
    loop_
    _phasing_MIR_shell.d_res_low
    _phasing_MIR_shell.d_res_high
    _phasing_MIR_shell.reflns
    _phasing_MIR_shell.FOM
     15.0  8.3   80  0.69
      8.3  6.4  184  0.73
      6.4  5.2  288  0.72
      5.2  4.4  406  0.65
      4.4  3.8  554  0.54
      3.8  3.4  730  0.53
      3.4  3.0  939  0.50
;

   #
save_
#
save__phasing_MIR_shell.d_res_high
   _item_description.description  
;              The lowest value for the interplanar spacings for the
               reflection data in this shell. This is called the highest
               resolution. Note that the resolution limits of shells in
               the items _phasing_MIR_shell.d_res_high and
               _phasing_MIR_shell.d_res_low are independent of the resolution
               limits of shells in the items _reflns_shell.d_res_high and
               _reflns_shell.d_res_low.
;

   #
   _item.name            "_phasing_MIR_shell.d_res_high"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_shell.d_res_low
   _item_description.description  
;              The highest value for the interplanar spacings for the
               reflection data in this shell. This is called the lowest
               resolution. Note that the resolution limits of shells in the
               items _phasing_MIR_shell.d_res_high and
               _phasing_MIR_shell.d_res_low are independent of the resolution
               limits of shells in the items _reflns_shell.d_res_high and
               _reflns_shell.d_res_low.
;

   #
   _item.name            "_phasing_MIR_shell.d_res_low"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_MIR_shell.FOM
   _item_description.description  
;              The mean value of the figure of merit m for reflections in this
               shell.

                   int P~alpha~ exp(i*alpha) dalpha
               m = --------------------------------
                         int P~alpha~ dalpha

               P~alpha~ = the probability that the phase angle alpha is correct

               the integral is taken over the range alpha = 0 to 2 pi.
;

   #
   _item.name            "_phasing_MIR_shell.FOM"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_shell.FOM_acentric
   _item_description.description  
;              The mean value of the figure of merit m for acentric reflections
               in this shell.

                   int P~alpha~ exp(i*alpha) dalpha
               m = --------------------------------
                         int P~alpha~ dalpha

               P~a~ = the probability that the phase angle a is correct

               the integral is taken over the range alpha = 0 to 2 pi.
;

   #
   _item.name            "_phasing_MIR_shell.FOM_acentric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_shell.FOM_centric
   _item_description.description  
;              The mean value of the figure of merit m for centric reflections
               in this shell.

                   int P~alpha~ exp(i*alpha) dalpha
               m = --------------------------------
                         int P~alpha~ dalpha

               P~a~ = the probability that the phase angle a is correct

               the integral is taken over the range alpha = 0 to 2 pi.
;

   #
   _item.name            "_phasing_MIR_shell.FOM_centric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_shell.loc
   _item_description.description  
;              The mean lack-of-closure error loc for reflections in this shell.

               loc = sum|Fph~obs~ - Fph~calc~|

               Fph~obs~  = the observed structure-factor amplitude of the
                           derivative
               Fph~calc~ = the calculated structure-factor amplitude of the
                           derivative

               sum is taken over the specified reflections
;

   #
   _item.name            "_phasing_MIR_shell.loc"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_shell.mean_phase
   _item_description.description  "              The mean of the phase values for all reflections in this shell."
   #
   _item.name            "_phasing_MIR_shell.mean_phase"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_shell.power
   _item_description.description  
;              The mean phasing power P for reflections in this shell.

                          sum|Fh~calc~^2^|
               P = (----------------------------)^1/2^
                    sum|Fph~obs~ - Fph~calc~|^2^

               Fph~obs~  = the observed structure-factor amplitude of the
                           derivative
               Fph~calc~ = the calculated structure-factor amplitude of the
                           derivative
               Fh~calc~  = the calculated structure-factor amplitude from the
                           heavy-atom model

               sum is taken over the specified reflections
;

   #
   _item.name            "_phasing_MIR_shell.power"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_shell.R_cullis
   _item_description.description  
;              Residual factor R~cullis~ for centric reflections in this shell.

                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
               R~cullis~ = ----------------------------------------
                                   sum|Fph~obs~ - Fp~obs~|

               Fp~obs~  = the observed structure-factor amplitude of the native
               Fph~obs~ = the observed structure-factor amplitude of the
                          derivative
               Fh~calc~ = the calculated structure-factor amplitude from the
                          heavy-atom model

               sum is taken over the specified reflections

               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
                    265, 15-38.
;

   #
   _item.name            "_phasing_MIR_shell.R_cullis"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_shell.R_kraut
   _item_description.description  
;              Residual factor R~kraut~ for general reflections in this shell.

                          sum|Fph~obs~ - Fph~calc~|
               R~kraut~ = -------------------------
                                sum|Fph~obs~|

               Fph~obs~  = the observed structure-factor amplitude of the
                           derivative
               Fph~calc~ = the calculated structure-factor amplitude of the
                           derivative

               sum is taken over the specified reflections

               Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.
                    (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.
;

   #
   _item.name            "_phasing_MIR_shell.R_kraut"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__phasing_MIR_shell.reflns
   _item_description.description  "              The number of reflections in this shell."
   #
   _item.name            "_phasing_MIR_shell.reflns"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_shell.reflns_acentric
   _item_description.description  "              The number of acentric reflections in this shell."
   #
   _item.name            "_phasing_MIR_shell.reflns_acentric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_shell.reflns_anomalous
   _item_description.description  "              The number of anomalous reflections in this shell."
   #
   _item.name            "_phasing_MIR_shell.reflns_anomalous"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_shell.reflns_centric
   _item_description.description  "              The number of centric reflections in this shell."
   #
   _item.name            "_phasing_MIR_shell.reflns_centric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save_phasing_set
   _category.description     
;              Data items in the PHASING_SET category record details about
               the data sets used in a phasing experiment. A given data set
               may be used in a number of different ways; for instance, a
               single data set could be used both as an isomorphous derivative
               and as a component of a multiple-wavelength calculation. This
               category establishes identifiers for each data set and permits
               the archiving of a subset of experimental information for each
               data set (cell constants, wavelength, temperature etc.).

               This and related categories of data items are provided so that
               derivative intensity and phase information can be stored in
               the same data block as the information for the refined
               structure.

               If all the possible experimental information for each data
               set (raw data sets, crystal growth conditions etc.) is to be
               archived, these data items should be recorded in a separate
               data block.
;

   _category.id              phasing_set
   _category.mandatory_code  no
   #
   _category_key.name  "_phasing_set.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for an Hg/Pt derivative of
                protein NS1.
;

   _category_examples.case    
;
    _phasing_set.id                    'NS1-96'
    _phasing_set.cell_angle_alpha      90.0
    _phasing_set.cell_angle_beta       90.0
    _phasing_set.cell_angle_gamma      90.0
    _phasing_set.cell_length_a         38.63
    _phasing_set.cell_length_b         38.63
    _phasing_set.cell_length_c         82.88
    _phasing_set.radiation_wavelength  1.5145
    _phasing_set.detector_type         'image plate'
    _phasing_set.detector_specific     'RXII'
;

   #
save_
#
save__phasing_set.cell_angle_alpha
   _item_description.description  "              Unit-cell angle alpha for this data set in degrees."
   #
   _item.name            "_phasing_set.cell_angle_alpha"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_set.cell_angle_beta"  
     "_phasing_set.cell_angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__phasing_set.cell_angle_beta
   _item_description.description  "              Unit-cell angle beta for this data set in degrees."
   #
   _item.name            "_phasing_set.cell_angle_beta"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_set.cell_angle_alpha"  
     "_phasing_set.cell_angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__phasing_set.cell_angle_gamma
   _item_description.description  "              Unit-cell angle gamma for this data set in degrees."
   #
   _item.name            "_phasing_set.cell_angle_gamma"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_set.cell_angle_alpha"  
     "_phasing_set.cell_angle_beta"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__phasing_set.cell_length_a
   _item_description.description  "              Unit-cell length a for this data set in angstroms."
   #
   _item.name            "_phasing_set.cell_length_a"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_set.cell_length_b"  
     "_phasing_set.cell_length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_set.cell_length_b
   _item_description.description  "              Unit-cell length b for this data set in angstroms."
   #
   _item.name            "_phasing_set.cell_length_b"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_set.cell_length_a"  
     "_phasing_set.cell_length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_set.cell_length_c
   _item_description.description  "              Unit-cell length c for this data set in angstroms."
   #
   _item.name            "_phasing_set.cell_length_c"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_set.cell_length_a"  
     "_phasing_set.cell_length_b"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_set.detector_specific
   _item_description.description  
;              The particular radiation detector. In general, this will be a
               manufacturer, description, model number or some combination of
               these.
;

   #
   _item.name            "_phasing_set.detector_specific"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Siemens model x"  
     "Kodak XG"  
     "MAR Research model y"  
   #
save_
#
save__phasing_set.detector_type
   _item_description.description  "              The general class of the radiation detector."
   #
   _item.name            "_phasing_set.detector_type"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     multiwire  
     "imaging plate"  
     CCD  
     film  
   #
save_
#
save__phasing_set.id
   _item_description.description  
;              The value of _phasing_set.id must uniquely identify
               a record in the PHASING_SET list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_phasing_set.id"                 phasing_set            yes  
     "_phasing_set_refln.set_id"       phasing_set_refln      yes  
     "_phasing_MAD_set.set_id"         phasing_MAD_set        yes  
     "_phasing_MIR_der.der_set_id"     phasing_MIR_der        yes  
     "_phasing_MIR_der.native_set_id"  phasing_MIR_der        yes  
     "_phasing_MIR_der_refln.set_id"   phasing_MIR_der_refln  yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_phasing_set_refln.set_id"       "_phasing_set.id"  
     "_phasing_MAD_set.set_id"         "_phasing_set.id"  
     "_phasing_MIR_der.der_set_id"     "_phasing_set.id"  
     "_phasing_MIR_der.native_set_id"  "_phasing_set.id"  
     "_phasing_MIR_der_refln.set_id"   "_phasing_set.id"  
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     KAu(CN)2  
     K2HgI4    
   #
save_
#
save__phasing_set.radiation_source_specific
   _item_description.description  
;              The particular source of radiation. In general, this will be a
               manufacturer, description, or model number (or some combination
               of these) for laboratory sources and an institution name and
               beamline name for synchrotron sources.
;

   #
   _item.name            "_phasing_set.radiation_source_specific"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Rigaku RU200"  
     "Philips fine focus Mo"  
     "NSLS beamline X8C"  
   #
save_
#
save__phasing_set.radiation_wavelength
   _item_description.description  
;              The mean wavelength of the radiation used to measure this
               data set.
;

   #
   _item.name            "_phasing_set.radiation_wavelength"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_set.temp
   _item_description.description  
;              The temperature in kelvins at which the data set was
               measured.
;

   #
   _item.name            "_phasing_set.temp"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
save_
#
save_phasing_set_refln
   _category.description     
;              Data items in the PHASING_SET_REFLN category record the values
               of the measured structure factors used in a phasing experiment.
               This list may contain information from a number of different
               data sets; _phasing_set_refln.set_id indicates the data set
               to which a given record corresponds.
;

   _category.id              phasing_set_refln
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_phasing_set_refln.index_h"  
     "_phasing_set_refln.index_k"  
     "_phasing_set_refln.index_l"  
     "_phasing_set_refln.set_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the 15,15,32
                reflection of an Hg/Pt derivative of protein NS1.
;

   _category_examples.case    
;
    _phasing_set_refln.set_id           'NS1-96'
    _phasing_set_refln.index_h           15
    _phasing_set_refln.index_k           15
    _phasing_set_refln.index_l           32
    _phasing_set_refln.F_meas_au        181.79
    _phasing_set_refln.F_meas_sigma_au    3.72
;

   #
save_
#
save__phasing_set_refln.set_id
   _item_description.description  
;              This data item is a pointer to _phasing_set.id in the
               PHASING_SET category.
;

   #
   _item.name            "_phasing_set_refln.set_id"
   _item.mandatory_code  yes
   #
save_
#
save__phasing_set_refln.F_meas
   _item_description.description  
;              The measured value of the structure factor for this reflection
               in this data set in electrons.
;

   #
   _item.name            "_phasing_set_refln.F_meas"
   _item.category_id     phasing_set_refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_phasing_set_refln.F_meas_sigma"  associated_esd        
     "_phasing_set_refln.F_meas_au"     conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  electrons
   #
save_
#
save__phasing_set_refln.F_meas_au
   _item_description.description  
;              The measured value of the structure factor for this reflection
               in this data set in arbitrary units.
;

   #
   _item.name            "_phasing_set_refln.F_meas_au"
   _item.category_id     phasing_set_refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_phasing_set_refln.F_meas_sigma_au"  associated_esd        
     "_phasing_set_refln.F_meas"           conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  arbitrary
   #
save_
#
save__phasing_set_refln.F_meas_sigma
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_set_refln.F_meas in electrons.
;

   #
   _item.name            "_phasing_set_refln.F_meas_sigma"
   _item.category_id     phasing_set_refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_phasing_set_refln.F_meas"           associated_value      
     "_phasing_set_refln.F_meas_sigma_au"  conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_units.code  electrons
   #
save_
#
save__phasing_set_refln.F_meas_sigma_au
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _phasing_set_refln.F_meas_au in arbitrary units.
;

   #
   _item.name            "_phasing_set_refln.F_meas_sigma_au"
   _item.category_id     phasing_set_refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_phasing_set_refln.F_meas_au"     associated_value      
     "_phasing_set_refln.F_meas_sigma"  conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__phasing_set_refln.index_h
   _item_description.description  "              Miller index h of this reflection in this data set."
   #
   _item.name            "_phasing_set_refln.index_h"
   _item.category_id     phasing_set_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_set_refln.index_k"  
     "_phasing_set_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__phasing_set_refln.index_k
   _item_description.description  "              Miller index k of this reflection in this data set."
   #
   _item.name            "_phasing_set_refln.index_k"
   _item.category_id     phasing_set_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_set_refln.index_h"  
     "_phasing_set_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__phasing_set_refln.index_l
   _item_description.description  "              Miller index l of this reflection in this data set."
   #
   _item.name            "_phasing_set_refln.index_l"
   _item.category_id     phasing_set_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_phasing_set_refln.index_h"  
     "_phasing_set_refln.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save_publ
   _category.description     
;              Data items in the PUBL category are used when submitting a
               manuscript for publication.
;

   _category.id              publ
   _category.mandatory_code  no
   #
   _category_key.name  "_publ.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     iucr_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    _publ.entry_id 1ABC
    _publ.section_title
    ;  trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-
       1,3-oxazolidin-5-one
    ;

    _publ.section_abstract
    ;  The oxazolidinone ring is a shallow envelope
       conformation with the tert-butyl and iso-butyl groups
       occupying trans-positions with respect to the ring.  The
       angles at the N atom sum to 356.2\%, indicating a very
       small degree of pyramidalization at this atom.  This is
       consistent with electron delocalization between the N
       atom and the carbonyl centre [N-C=O = 1.374(3)\%A].
    ;
;
  
     
;
    Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick,
                Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527].
;
  
;   _publ.entry_id 1ABC
    _publ.section_title
    ;  Hemiasterlin methyl ester
    ;

    _publ.section_title_footnote
    ;  IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl-
       2-methylamino-3-(N-methylbenzo[b]pyrrol-
       3-yl)butanamido]-3,3-dimethyl-N-methyl-
       butanamido}-2-hexenoate.
    ;
;
  
   #
save_
#
save__publ.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_publ.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__publ.contact_author
   _item_description.description  
;              The name and address of the author submitting the manuscript and
               data block. This is the person contacted by the journal
               editorial staff. It is preferable to use the separate data items
               _publ.contact_author_name and _publ.contact_author_address.
;

   #
   _item.name            "_publ.contact_author"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_contact_author"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Professor George Ferguson
                                  Department of Chemistry and Biochemistry
                                  University of Guelph
                                  Ontario
                                  Canada
                                  N1G 2W1
;

   #
save_
#
save__publ.contact_author_address
   _item_description.description  
;              The address of the author submitting the manuscript and data
               block. This is the person contacted by the journal editorial
               staff.
;

   #
   _item.name            "_publ.contact_author_address"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_contact_author_address"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Department of Chemistry and Biochemistry
                                  University of Guelph
                                  Ontario
                                  Canada
                                  N1G 2W1
;

   #
save_
#
save__publ.contact_author_email
   _item_description.description  
;              E-mail address in a form recognizable to international networks.
               The format of e-mail addresses is given in Section 3.4, Address
               Specification, of Internet Message Format, RFC 2822, P. Resnick
               (Editor), Network Standards Group, April 2001.
;

   #
   _item.name            "_publ.contact_author_email"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_contact_author_email"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     name@host.domain.country  
     uur5@banjo.bitnet         
   #
save_
#
save__publ.contact_author_fax
   _item_description.description  
;              Facsimile telephone number of the author submitting the
               manuscript and data block.

               The recommended style starts with the international dialing
               prefix, followed by the area code in parentheses, followed by the
               local number with no spaces. The earlier convention of including
               the international dialing prefix in parentheses is no longer
               recommended.
;

   #
   _item.name            "_publ.contact_author_fax"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_contact_author_fax"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     12(34)9477330  
     12()349477330  
   #
save_
#
save__publ.contact_author_name
   _item_description.description  
;              The name of the author submitting the manuscript and data
               block. This is the person contacted by the journal editorial
               staff.
;

   #
   _item.name            "_publ.contact_author_name"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_contact_author_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "                                 Professor George Ferguson"
   #
save_
#
save__publ.contact_author_phone
   _item_description.description  
;              Telephone number of the author submitting the manuscript and
               data block.

               The recommended style starts with the international dialing
               prefix, followed by the area code in parentheses, followed by the
               local number and any extension number prefixed by 'x',
               with no spaces. The earlier convention of including
               the international dialing prefix in parentheses is no longer
               recommended.
;

   #
   _item.name            "_publ.contact_author_phone"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_contact_author_phone"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     12(34)9477330       
     12()349477330       
     12(34)9477330x5543  
   #
save_
#
save__publ.contact_letter
   _item_description.description  "              A letter submitted to the journal editor by the contact author."
   #
   _item.name            "_publ.contact_letter"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_contact_letter"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.manuscript_creation
   _item_description.description  
;              A description of the word-processor package and computer used to
               create the word-processed manuscript stored as
               _publ.manuscript_processed.
;

   #
   _item.name            "_publ.manuscript_creation"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_manuscript_creation"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "Tex file created by FrameMaker on a Sun 3/280"
   #
save_
#
save__publ.manuscript_processed
   _item_description.description  
;              The full manuscript of a paper (excluding possibly the figures
               and the tables) output in ASCII characters from a word processor.
               Information about the generation of this data item must be
               specified in the data item _publ.manuscript_creation.
;

   #
   _item.name            "_publ.manuscript_processed"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_manuscript_processed"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.manuscript_text
   _item_description.description  
;              The full manuscript of a paper (excluding figures and possibly
               the tables) output as standard ASCII text.
;

   #
   _item.name            "_publ.manuscript_text"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_manuscript_text"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.requested_category
   _item_description.description  
;              The category of paper submitted. For submission to
               Acta Crystallographica Section C or
               Acta Crystallographica Section E, ONLY the codes indicated
               for use with these journals should be used.
;

   #
   _item.name            "_publ.requested_category"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_requested_category"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  FA
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     FA  "Full article"  
     FI  "Full submission - inorganic (Acta C)"  
     FO  "Full submission - organic (Acta C)"  
     FM  "Full submission - metal-organic (Acta C)"  
     CI  "CIF-access paper - inorganic (Acta C) (no longer in use)"  
     CO  "CIF-access paper - organic (Acta C) (no longer in use)"  
     CM  "CIF-access paper - metal-organic (Acta C) (no longer in use)"  
     EI  "Electronic submission - inorganic (Acta E)"  
     EO  "Electronic submission - organic (Acta E)"  
     EM  "Electronic submission - metal-organic (Acta E)"  
     AD  "Addenda and Errata (Acta C, Acta E)"  
     SC  "Short communication"  
   #
save_
#
save__publ.requested_coeditor_name
   _item_description.description  
;              The name of the co-editor whom the authors would like to
               handle the submitted manuscript.
;

   #
   _item.name            "_publ.requested_coeditor_name"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_requested_coeditor_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__publ.requested_journal
   _item_description.description  
;              The name of the journal to which the manuscript is being
               submitted.
;

   #
   _item.name            "_publ.requested_journal"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_requested_journal"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
save_
#
save__publ.section_abstract
   _item_description.description  
;              The abstract section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_abstract"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_abstract"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_acknowledgements
   _item_description.description  
;              The acknowledgements section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_acknowledgements"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_acknowledgements"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_comment
   _item_description.description  
;              The comment section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_comment"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_comment"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_discussion
   _item_description.description  
;              The discussion section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_discussion"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_discussion"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_experimental
   _item_description.description  
;              The experimental section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ.manuscript_processed.
               The _publ.section_exptl_prep, _publ.section_exptl_solution and
               _publ.section_exptl_refinement items are preferred for
               separating the chemical preparation, structure solution and
               refinement aspects of the description of the experiment.
;

   #
   _item.name            "_publ.section_experimental"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_experimental"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_exptl_prep
   _item_description.description  
;              The experimental preparation section of a manuscript if the
               manuscript is submitted in parts. As an alternative see
               _publ.manuscript_text and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_exptl_prep"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_exptl_prep"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_exptl_refinement
   _item_description.description  
;              The experimental refinement section of a manuscript if the
               manuscript is submitted in parts. As an alternative see
               _publ.manuscript_text and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_exptl_refinement"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_exptl_refinement"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_exptl_solution
   _item_description.description  
;              The experimental solution section of a manuscript if the
               manuscript is submitted in parts. As an alternative see
               _publ.manuscript_text and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_exptl_solution"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_exptl_solution"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_figure_captions
   _item_description.description  
;              The figure captions section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_figure_captions"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_figure_captions"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_introduction
   _item_description.description  
;              The introduction section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_introduction"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_introduction"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_references
   _item_description.description  
;              The references section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_references"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_references"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_synopsis
   _item_description.description  
;              The synopsis section of a manuscript if the manuscript is
               submitted in parts. As an alternative see _publ.manuscript_text
               and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_synopsis"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_synopsis"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_table_legends
   _item_description.description  
;              The table legends section of a manuscript if the manuscript
               is submitted in parts. As an alternative see
               _publ.manuscript_text and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_table_legends"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_table_legends"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_title
   _item_description.description  
;              The title of a manuscript if the manuscript is submitted in
               parts. As an alternative see _publ.manuscript_text and
               _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_title"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_title"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ.section_title_footnote
   _item_description.description  
;              The footnote to the title of a manuscript if the manuscript
               is submitted in parts. As an alternative see
               _publ.manuscript_text and _publ.manuscript_processed.
;

   #
   _item.name            "_publ.section_title_footnote"
   _item.category_id     publ
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_section_title_footnote"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save_publ_author
   _category.description     
;              Data items in the PUBL_AUTHOR category record details of
               the authors of a manuscript submitted for publication.
;

   _category.id              publ_author
   _category.mandatory_code  no
   #
   _category_key.name  "_publ_author.name"
   #
   loop_
   _category_group.id
     inclusive_group  
     iucr_group       
   #
   _category_examples.detail  
;
    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
                [Acta Cryst. (1991), C47, 2276-2277].
;

   _category_examples.case    
;
    loop_
    _publ_author.name
    _publ_author.address
         'Willis, Anthony C.'
    ;     Research School of Chemistry
          Australian National University
          GPO Box 4
          Canberra, A.C.T.
          Australia    2601
    ;
;

   #
save_
#
save__publ_author.address
   _item_description.description  
;              The address of a publication author. If there is more than one
               author this is looped with _publ_author.name.
;

   #
   _item.name            "_publ_author.address"
   _item.category_id     publ_author
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_author_address"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Department
                                  Institute
                                  Street
                                  City and postcode
                                  COUNTRY
;

   #
save_
#
save__publ_author.email
   _item_description.description  
;              The e-mail address of a publication author. If there is more
               than one author, this will be looped with _publ_author.name.
               The format of e-mail addresses is given in Section 3.4, Address
               Specification, of  Internet Message Format, RFC 2822, P. Resnick
               (Editor), Network Standards Group, April 2001.
;

   #
   _item.name            "_publ_author.email"
   _item.category_id     publ_author
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_author_email"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     name@host.domain.country  
     bm@iucr.org               
   #
save_
#
save__publ_author.footnote
   _item_description.description  
;              A footnote accompanying an author's name in the list of authors
               of a paper. Typically indicates sabbatical address, additional
               affiliations or date of decease.
;

   #
   _item.name            "_publ_author.footnote"
   _item.category_id     publ_author
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_author_footnote"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "On leave from U. Western Australia"  
     "Also at Department of Biophysics"  
   #
save_
#
save__publ_author.name
   _item_description.description  
;              The name of a publication author. If there are multiple authors
               this will be looped with _publ_author.address. The family
               name(s), followed by a comma and including any dynastic
               components, precedes the first names or initials.
;

   #
   _item.name            "_publ_author.name"
   _item.category_id     publ_author
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_publ_author_name"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Bleary, Percival R."  
     "O'Neil, F.K."  
     "Van den Bossche, G."  
     "Yang, D.-L."  
     "Simonov, Yu.A"  
   #
save_
#
save_publ_body
   _category.description     
;              Data items in the PUBL_BODY category permit the labelling of
               different text sections within the body of a paper.
               Note that these should not be used in a paper which has
               a standard format with sections tagged by specific data names
               (such as in Acta Crystallographica Section C). Typically,
               each journal will supply a list of the specific items it
               requires in its Notes for Authors.
;

   _category.id              publ_body
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_publ_body.element"  
     "_publ_body.label"  
   #
   loop_
   _category_group.id
     inclusive_group  
     iucr_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on a paper by R. Restori & D. Schwarzenbach
                [Acta Cryst. (1996), A52, 369-378].
;
  
;
    loop_
    _publ_body.element
    _publ_body.label
    _publ_body.title
    _publ_body.format
    _publ_body.contents

         section   1         Introduction                    cif
    ; X-ray diffraction from a crystalline material provides
      information on the thermally and spatially averaged
      electron density in the crystal...
    ;
         section   2         Theory                          tex
    ; In the rigid-atom approximation, the dynamic electron
      density of an atom is described by the convolution
      product of the static atomic density and a probability
      density function,
      $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$
    ;
;
  
     
;
    Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens
                [Acta Cryst. (1996), A52, 397-407].
;
  
;
    loop_
    _publ_body.element
    _publ_body.label
    _publ_body.title
    _publ_body.contents

         section     3
    ; The two-channel method for retrieval of the deformation
      electron density
    ;
         .
         subsection  3.1  'The two-channel entropy S[\D\r(r)]'
    ; As the wide dynamic range involved in the total electron
      density...
    ;
         subsection  3.2
    'Uniform vs informative prior model densities'        .
         subsubsection  3.2.1  'Use of uniform models'
    ; Straightforward algebra leads to expressions analogous
      to...
    ;
;
  
   #
save_
#
save__publ_body.contents
   _item_description.description  "              A text section of a paper."
   #
   _item.name            "_publ_body.contents"
   _item.category_id     publ_body
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_body_contents"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__publ_body.element
   _item_description.description  "              The functional role of the associated text section."
   #
   _item.name            "_publ_body.element"
   _item.category_id     publ_body
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_publ_body_element"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     section        
     subsection     
     subsubsection  
     appendix       
     footnote       
   #
save_
#
save__publ_body.format
   _item_description.description  
;              Code indicating the appropriate typesetting conventions
               for accented characters and special symbols in the text
               section.
;

   #
   _item.name            "_publ_body.format"
   _item.category_id     publ_body
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_body_format"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     ascii  "no coding for special symbols"  
     cif    "CIF convention"  
     latex  LaTeX  
     sgml   "SGML (ISO 8879)"  
     tex    TeX  
     troff  "troff or nroff"  
   #
save_
#
save__publ_body.label
   _item_description.description  "              Code identifying the section of text."
   #
   _item.name            "_publ_body.label"
   _item.category_id     publ_body
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_publ_body_label"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1      
     1.1    
     2.1.3  
   #
save_
#
save__publ_body.title
   _item_description.description  "              Title of the associated section of text."
   #
   _item.name            "_publ_body.title"
   _item.category_id     publ_body
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_body_title"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save_publ_manuscript_incl
   _category.description     
;              Data items in the PUBL_MANUSCRIPT_INCL category allow
               the authors of a manuscript submitted for publication to list
               data names that should be added to the standard request list
               used by the journal printing software.
;

   _category.id              publ_manuscript_incl
   _category.mandatory_code  no
   #
   _category_key.name  "_publ_manuscript_incl.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     iucr_group       
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example.
;

   _category_examples.case    
;
loop_
_publ_manuscript_incl.entry_id
_publ_manuscript_incl.extra_item
_publ_manuscript_incl.extra_info
_publ_manuscript_incl.extra_defn
   'EXAMHYPO' '_atom_site.symmetry_multiplicity'
                         'to emphasise special sites'      yes
   'EXAMHYPO' '_chemical.compound_source'
                         'rare material, unusual source'   yes
   'EXAMHYPO' '_reflns.d_resolution_high'
                         'limited data is a problem here'  yes
   'EXAMHYPO' '_crystal.magnetic_permeability'
                         'unusual value for this material'  no
;

   #
save_
#
save__publ_manuscript_incl.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_publ_manuscript_incl.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__publ_manuscript_incl.extra_defn
   _item_description.description  
;              Flags whether the corresponding data item marked for inclusion
               in a journal request list is a standard CIF definition or not.
;

   #
   _item.name            "_publ_manuscript_incl.extra_defn"
   _item.category_id     publ_manuscript_incl
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_manuscript_incl_extra_defn"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "not a standard CIF data name"  
     n    'abbreviation for "no"'  
     yes  "a standard CIF data name"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__publ_manuscript_incl.extra_info
   _item_description.description  
;              A short note indicating the reason why the author wishes the
               corresponding data item marked for inclusion in the journal
               request list to be published.
;

   #
   _item.name            "_publ_manuscript_incl.extra_info"
   _item.category_id     publ_manuscript_incl
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_manuscript_incl_extra_info"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "to emphasise very special sites"  
     "rare material from unusual source"  
     "the limited data is a problem here"  
     "a new data quantity needed here"  
   #
save_
#
save__publ_manuscript_incl.extra_item
   _item_description.description  
;              Specifies the inclusion of specific data into a manuscript
               which are not normally requested by the journal. The values
               of this item are the extra data names (which MUST be enclosed
               in single quotes) that will be added to the journal request list.
;

   #
   _item.name            "_publ_manuscript_incl.extra_item"
   _item.category_id     publ_manuscript_incl
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_publ_manuscript_incl_extra_item"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "_atom_site.symmetry_multiplicity"  
     "_chemical.compound_source"  
     "_reflns.d_resolution_high"  
     "_crystal.magnetic_permeability"  
   #
save_
#
save_refine
   _category.description     
;              Data items in the REFINE category record details about the
               structure-refinement parameters.
;

   _category.id              refine
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refine.entry_id"  
     "_refine.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    _refine.entry_id                       '5HVP'
    _refine.pdbx_refine_id                  'X-RAY DIFFRACTION'
    _refine.ls_number_reflns_obs           12901
    _refine.ls_number_restraints           6609
    _refine.ls_number_parameters           7032
    _refine.ls_R_factor_obs                0.176
    _refine.ls_weighting_scheme            calc
    _refine.ls_weighting_details
    ; Sigdel model of Konnert-Hendrickson:
      Sigdel: Afsig +  Bfsig*(sin(theta)/lambda-1/6)
      Afsig = 22.0, Bfsig = -150.0 at beginning of refinement
      Afsig = 15.5, Bfsig =  -50.0 at end of refinement
    ;
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                 [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    _refine.entry_id                   TOZ
    _refine.pdbx_refine_id             'X-RAY DIFFRACTION'
    _refine.details                    'sfls:_F_calc_weight_full_matrix'
    _refine.ls_structure_factor_coef   F
    _refine.ls_matrix_type             full
    _refine.ls_weighting_scheme   calc
    _refine.ls_weighting_details  'w=1/(\s^2^(F)+0.0004F^2^)'
    _refine.ls_hydrogen_treatment     'refxyz except H332B noref'
    _refine.ls_extinction_method       Zachariasen
    _refine.ls_extinction_coef         3514
    _refine.ls_extinction_expression
    ; Larson, A. C. (1970). "Crystallographic Computing", edited
      by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.
    ;
    _refine.ls_abs_structure_details
    ; The absolute configuration was assigned to agree with the
      known chirality at C3 arising from its precursor l-leucine.
    ;
    _refine.ls_abs_structure_Flack     0
    _refine.ls_number_reflns_obs       1408
    _refine.ls_number_parameters       272
    _refine.ls_number_restraints       0
    _refine.ls_number_constraints      0
    _refine.ls_R_factor_all               .038
    _refine.ls_R_factor_obs               .034
    _refine.ls_wR_factor_all              .044
    _refine.ls_wR_factor_obs              .042
    _refine.ls_goodness_of_fit_all       1.462
    _refine.ls_goodness_of_fit_obs       1.515
    _refine.ls_shift_over_esd_max         .535
    _refine.ls_shift_over_esd_mean        .044
    _refine.diff_density_min              -.108
    _refine.diff_density_max              .131
;
  
   #
save_
#
save__refine.aniso_B[1][1]
   _item_description.description  
;              The [1][1] element of the matrix that defines the overall
               anisotropic displacement model if one was refined for this
               structure.
;

   #
   _item.name            "_refine.aniso_B[1][1]"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _pdbx_item_description.name         "_refine.aniso_B[1][1]"
   _pdbx_item_description.description  "The [1][1] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
   #
save_
#
save__refine.aniso_B[1][2]
   _item_description.description  
;              The [1][2] element of the matrix that defines the overall
               anisotropic displacement model if one was refined for this
               structure.
;

   #
   _item.name            "_refine.aniso_B[1][2]"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__refine.aniso_B[1][3]
   _item_description.description  
;              The [1][3] element of the matrix that defines the overall
               anisotropic displacement model if one was refined for this
               structure.
;

   #
   _item.name            "_refine.aniso_B[1][3]"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _pdbx_item_description.name         "_refine.aniso_B[1][3]"
   _pdbx_item_description.description  "The [1][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
   #
save_
#
save__refine.aniso_B[2][2]
   _item_description.description  
;              The [2][2] element of the matrix that defines the overall
               anisotropic displacement model if one was refined for this
               structure.
;

   #
   _item.name            "_refine.aniso_B[2][2]"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _pdbx_item_description.name         "_refine.aniso_B[2][2]"
   _pdbx_item_description.description  "The [2][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
   #
save_
#
save__refine.aniso_B[2][3]
   _item_description.description  
;              The [2][3] element of the matrix that defines the overall
               anisotropic displacement model if one was refined for this
               structure.
;

   #
   _item.name            "_refine.aniso_B[2][3]"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _pdbx_item_description.name         "_refine.aniso_B[2][3]"
   _pdbx_item_description.description  "The [2][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
   #
save_
#
save__refine.aniso_B[3][3]
   _item_description.description  
;              The [3][3] element of the matrix that defines the overall
               anisotropic displacement model if one was refined for this
               structure.
;

   #
   _item.name            "_refine.aniso_B[3][3]"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _pdbx_item_description.name         "_refine.aniso_B[3][3]"
   _pdbx_item_description.description  "The [3][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
   #
save_
#
save__refine.B_iso_max
   _item_description.description  
;              The maximum isotropic displacement parameter (B value)
               found in the coordinate set.
;

   #
   _item.name            "_refine.B_iso_max"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__refine.B_iso_mean
   _item_description.description  
;              The mean isotropic displacement parameter (B value)
               for the coordinate set.
;

   #
   _item.name            "_refine.B_iso_mean"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _pdbx_item_description.name         "_refine.B_iso_mean"
   _pdbx_item_description.description  "The mean isotropic displacement parameter (B value)  for the coordinate set"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.B_iso_mean"   5   5  
     "_refine.B_iso_mean"   5  70  
     "_refine.B_iso_mean"  70  70  
   #
save_
#
save__refine.B_iso_min
   _item_description.description  
;              The minimum isotropic displacement parameter (B value)
               found in the coordinate set.
;

   #
   _item.name            "_refine.B_iso_min"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__refine.correlation_coeff_Fo_to_Fc
   _item_description.description  
;              The correlation coefficient between the observed and
               calculated structure factors for reflections included in
               the refinement.

               The correlation coefficient is scale-independent and gives
               an idea of the quality of the refined model.

                            sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>)
  R~corr~ = ------------------------------------------------------------
            SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^}

               Fo = observed structure factors
               Fc = calculated structure factors
               <>   denotes average value

               summation is over reflections included in the refinement
;

   #
   _item.name            "_refine.correlation_coeff_Fo_to_Fc"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.correlation_coeff_Fo_to_Fc"  0.8  0.8  
     "_refine.correlation_coeff_Fo_to_Fc"  0.8    1  
     "_refine.correlation_coeff_Fo_to_Fc"    1    1  
     "_refine.correlation_coeff_Fo_to_Fc"    0    0  
     "_refine.correlation_coeff_Fo_to_Fc"    0    1  
     "_refine.correlation_coeff_Fo_to_Fc"    1    1  
   #
save_
#
save__refine.correlation_coeff_Fo_to_Fc_free
   _item_description.description  
;              The correlation coefficient between the observed and
               calculated structure factors for reflections not included
               in the refinement (free reflections).

                The correlation coefficient is scale-independent and gives
                an idea of the quality of the refined model.

                            sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>)
  R~corr~ = ------------------------------------------------------------
            SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^}

                Fo  = observed structure factors
                Fc  = calculated structure factors
                <>    denotes average value

                summation is over reflections not included
                in the refinement (free reflections)
;

   #
   _item.name            "_refine.correlation_coeff_Fo_to_Fc_free"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.correlation_coeff_Fo_to_Fc_free"  0.8  0.8  
     "_refine.correlation_coeff_Fo_to_Fc_free"  0.8    1  
     "_refine.correlation_coeff_Fo_to_Fc_free"    1    1  
     "_refine.correlation_coeff_Fo_to_Fc_free"    0    0  
     "_refine.correlation_coeff_Fo_to_Fc_free"    0    1  
     "_refine.correlation_coeff_Fo_to_Fc_free"    1    1  
   #
save_
#
save__refine.details
   _item_description.description  "              Description of special aspects of the refinement process."
   #
   _item.name            "_refine.details"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.details"
   _pdbx_item_description.description  "Description of special aspects of the refinement process"
   #
   _item_aliases.alias_name  "_refine_special_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__refine.diff_density_max
   _item_description.description  
;              The maximum value of the electron density in the final difference
               Fourier map.
;

   #
   _item.name            "_refine.diff_density_max"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_diff_density_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_refine.diff_density_max_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  electrons_per_angstroms_cubed
   #
save_
#
save__refine.diff_density_max_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _refine.diff_density_max.
;

   #
   _item.name            "_refine.diff_density_max_esd"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine.diff_density_max"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  electrons_per_angstroms_cubed
   #
save_
#
save__refine.diff_density_min
   _item_description.description  
;              The minimum value of the electron density in the final difference
               Fourier map.
;

   #
   _item.name            "_refine.diff_density_min"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_diff_density_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_refine.diff_density_min_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  electrons_per_angstroms_cubed
   #
save_
#
save__refine.diff_density_min_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _refine.diff_density_min.
;

   #
   _item.name            "_refine.diff_density_min_esd"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine.diff_density_min"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  electrons_per_angstroms_cubed
   #
save_
#
save__refine.diff_density_rms
   _item_description.description  
;              The root-mean-square-deviation of the electron density in the
               final difference Fourier map. This value is measured with respect
               to the arithmetic mean density and is derived from summations
               over each grid point in the asymmetric unit of the cell. This
               quantity is useful for assessing the significance of the values
               of _refine.diff_density_min and _refine.diff_density_max, and
               also for defining suitable contour levels.
;

   #
   _item.name            "_refine.diff_density_rms"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_diff_density_rms"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_refine.diff_density_rms_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  electrons_per_angstroms_cubed
   #
save_
#
save__refine.diff_density_rms_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _refine.diff_density_rms.
;

   #
   _item.name            "_refine.diff_density_rms_esd"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine.diff_density_rms"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  electrons_per_angstroms_cubed
   #
save_
#
save__refine.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_refine.entry_id"
   _item.category_id     refine
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__refine.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _refine.pdbx_refine_id can be used to distinguish the results of
               joint refinements.
;

   #
   _item.name            "_refine.pdbx_refine_id"
   _item.category_id     refine
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__refine.ls_abs_structure_details
   _item_description.description  
;              The nature of the absolute structure and how it was determined.
               For example, this may describe the Friedel pairs used.
;

   #
   _item.name            "_refine.ls_abs_structure_details"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_abs_structure_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__refine.ls_abs_structure_Flack
   _item_description.description  
;              The measure of absolute structure (enantiomorph or polarity) as
               defined by Flack (1983).

               For centrosymmetric structures, the only permitted value, if the
               data name is present, is 'inapplicable', represented by '.' .

               For noncentrosymmetric structures the value must lie in the
               99.97% Gaussian confidence interval  -3u =< x =< 1 + 3u and a
               standard uncertainty (estimated standard deviation) u must
               be supplied. The item range of [0.0:1.0] is correctly
               interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).

                  Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;

   #
   _item.name            "_refine.ls_abs_structure_Flack"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_abs_structure_Flack"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine.ls_abs_structure_Flack_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__refine.ls_abs_structure_Flack_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _refine.ls_abs_structure_Flack.
;

   #
   _item.name            "_refine.ls_abs_structure_Flack_esd"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine.ls_abs_structure_Flack"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_abs_structure_Rogers
   _item_description.description  
;              The measure of absolute structure (enantiomorph or polarity) as
               defined by Rogers.


               The value must lie in the 99.97% Gaussian confidence interval
               -1 -3u =< \h =< 1 + 3u and a standard uncertainty (estimated
               standard deviation) u must be supplied. The item range of
               [-1.0, 1.0] is correctly interpreted as meaning
               (-1.0 - 3u) =< \h =< (1.0 + 3u).

               Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.
;

   #
   _item.name            "_refine.ls_abs_structure_Rogers"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_abs_structure_Rogers"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      1.0   1.0  
      1.0  -1.0  
     -1.0  -1.0  
   #
   _item_related.related_name   "_refine.ls_abs_structure_Rogers_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__refine.ls_abs_structure_Rogers_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _refine.ls_abs_structure_Rogers.
;

   #
   _item.name            "_refine.ls_abs_structure_Rogers_esd"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine.ls_abs_structure_Rogers"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_d_res_high
   _item_description.description  
;              The smallest value for the interplanar spacings for the
               reflection data used in the refinement in angstroms. This is
               called the highest resolution.
;

   #
   _item.name            "_refine.ls_d_res_high"
   _item.category_id     refine
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_refine_ls_d_res_high"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _pdbx_item.name            "_refine.ls_d_res_high"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_refine.ls_d_res_high"
   _pdbx_item_description.description  "The smallest value(in angstroms) for the interplanar spacings for the reflection data used in the refinement."
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_d_res_high"  0.5  0.5  
     "_refine.ls_d_res_high"  0.5    8  
     "_refine.ls_d_res_high"    8    8  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine.ls_d_res_low
   _item_description.description  
;              The largest value for the interplanar spacings for
               the reflection data used in the refinement in angstroms.
               This is called the lowest resolution.
;

   #
   _item.name            "_refine.ls_d_res_low"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_refine.ls_d_res_low"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_refine.ls_d_res_low"
   _pdbx_item_description.description  "The largest value(in angstroms) for the interplanar spacings for the reflection data used in the refinement."
   #
   _item_aliases.alias_name  "_refine_ls_d_res_low"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_d_res_low"    5    5  
     "_refine.ls_d_res_low"    5  200  
     "_refine.ls_d_res_low"  200  200  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine.ls_extinction_coef
   _item_description.description  
;              The extinction coefficient used to calculate the correction
               factor applied to the structure-factor data. The nature of the
               extinction coefficient is given in the definitions of
               _refine.ls_extinction_expression and
               _refine.ls_extinction_method.

               For the 'Zachariasen' method it is the r* value; for the
               'Becker-Coppens type 1 isotropic' method it is the 'g' value,
               and for 'Becker-Coppens type 2 isotropic' corrections it is
               the 'rho' value. Note that the magnitude of these values is
               usually of the order of 10000.

               Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
                     129-47, 148-153.
                     Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
                     Larson, A. C. (1967). Acta Cryst. 23, 664-665.
;

   #
   _item.name            "_refine.ls_extinction_coef"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_extinction_coef"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_refine.ls_extinction_coef_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_examples.case    3472
   _item_examples.detail  "Zachariasen coefficient r* = 0.347 E04"
   #
save_
#
save__refine.ls_extinction_coef_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _refine.ls_extinction_coef.
;

   #
   _item.name            "_refine.ls_extinction_coef_esd"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine.ls_extinction_coef"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_extinction_expression
   _item_description.description  
;              A description of or reference to the extinction-correction
               equation used to apply the data item
               _refine.ls_extinction_coef. This information must be sufficient
               to reproduce the extinction-correction factors applied to the
               structure factors.
;

   #
   _item.name            "_refine.ls_extinction_expression"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_extinction_expression"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  
;      Larson, A. C. (1970). "Crystallographic Computing", edited by
       F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard.
;

   #
save_
#
save__refine.ls_extinction_method
   _item_description.description  
;              A description of the extinction-correction method applied.
               This description should
               include information about the correction method, either
               'Becker-Coppens' or 'Zachariasen'.  The latter is sometimes
               referred to as the 'Larson' method even though it employs
               Zachariasen's formula.

               The Becker-Coppens procedure is referred to as 'type 1' when
               correcting secondary extinction dominated by the mosaic spread;
               as 'type 2' when secondary extinction is dominated by particle
               size and includes a primary extinction component; and as 'mixed'
               when there is a mixture of types 1 and 2.

               For the Becker-Coppens method, it is also necessary to set the
               mosaic distribution as either 'Gaussian' or 'Lorentzian' and the
               nature of the extinction as 'isotropic' or 'anisotropic'. Note
               that if either the 'mixed' or 'anisotropic' corrections are
               applied, the multiple coefficients cannot be contained in
               *_extinction_coef and must be listed in _refine.details.

               Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
                    129-147, 148-153.
                    Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564.
                    Larson, A. C. (1967). Acta Cryst. 23, 664-665.
;

   #
   _item.name            "_refine.ls_extinction_method"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_extinction_method"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  "B-C type 2 Gaussian isotropic"
   #
save_
#
save__refine.ls_goodness_of_fit_all
   _item_description.description  
;              The least-squares goodness-of-fit parameter S for all data
               after the final cycle of refinement. Ideally, account should be
               taken of parameters restrained in the least-squares refinement.
               See also the definition of _refine.ls_restrained_S_all.

                   ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               S = ( ---------------------------- )
                   (       N~ref~ - N~param~      )

               Y~obs~   = the observed coefficients
                          (see _refine.ls_structure_factor_coef)
               Y~calc~  = the calculated coefficients
                          (see _refine.ls_structure_factor_coef)
               w        = the least-squares reflection weight
                          [1/(e.s.d. squared)]

               N~ref~   = the number of reflections used in the refinement
               N~param~ = the number of refined parameters

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_goodness_of_fit_all"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_goodness_of_fit_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine.ls_goodness_of_fit_all_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__refine.ls_goodness_of_fit_all_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _refine.ls_goodness_of_fit_all.
;

   #
   _item.name            "_refine.ls_goodness_of_fit_all_esd"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine.ls_goodness_of_fit_all"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_goodness_of_fit_obs
   _item_description.description  
;              The least-squares goodness-of-fit parameter S for reflection data
               classified as 'observed' (see _reflns.observed_criterion) after
               the final cycle of refinement. Ideally, account should be taken
               of parameters restrained in the least-squares refinement.
               See also the definition of _refine.ls_restrained_S_obs.

                   ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               S = ( ---------------------------- )
                   (       N~ref~ - N~param~      )

               Y~obs~   = the observed coefficients
                          (see _refine.ls_structure_factor_coef)
               Y~calc~  = the calculated coefficients
                          (see _refine.ls_structure_factor_coef)
               w        = the least-squares reflection weight
                          [1/(e.s.d. squared)]

               N~ref~   = the number of reflections used in the refinement
               N~param~ = the number of refined parameters

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_goodness_of_fit_obs"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_goodness_of_fit_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine.ls_goodness_of_fit_obs_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
save_
#
save__refine.ls_goodness_of_fit_obs_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _refine.ls_goodness_of_fit_obs.
;

   #
   _item.name            "_refine.ls_goodness_of_fit_obs_esd"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine.ls_goodness_of_fit_obs"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_hydrogen_treatment
   _item_description.description  "              Treatment of hydrogen atoms in the least-squares refinement."
   #
   _item.name            "_refine.ls_hydrogen_treatment"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_hydrogen_treatment"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     refall  "refined all H-atom parameters"  
     refxyz  "refined H-atom coordinates only"  
     refU    "refined H-atom U's only"  
     noref   "no refinement of H-atom parameters"  
     constr  "H-atom parameters constrained"  
     mixed   "some constrained, some independent"  
     undef   "H-atom parameters not defined"  
   #
save_
#
save__refine.ls_matrix_type
   _item_description.description  "              Type of matrix used to accumulate the least-squares derivatives."
   #
   _item.name            "_refine.ls_matrix_type"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_matrix_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     full       full  
     fullcycle  "full with fixed elements per cycle"  
     atomblock  "block diagonal per atom"  
     userblock  "user-defined blocks"  
     diagonal   "diagonal elements only"  
     sparse     "selected elements only"  
   #
save_
#
save__refine.ls_number_constraints
   _item_description.description  
;              The number of constrained (non-refined or dependent) parameters
               in the least-squares process. These may be due to symmetry or any
               other constraint process (e.g. rigid-body refinement). See also
               _atom_site.constraints and _atom_site.refinement_flags. A general
               description of constraints may appear in _refine.details.
;

   #
   _item.name            "_refine.ls_number_constraints"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_number_constraints"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine.ls_number_parameters
   _item_description.description  
;              The number of parameters refined in the least-squares process.
               If possible, this number should include some contribution from
               the restrained parameters. The restrained parameters are
               distinct from the constrained parameters (where one or more
               parameters are linearly dependent on the refined value of
               another). Least-squares restraints often depend on geometry or
               energy considerations and this makes their direct contribution
               to this number, and to the goodness-of-fit calculation,
               difficult to assess.
;

   #
   _item.name            "_refine.ls_number_parameters"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_number_parameters"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine.ls_number_reflns_all
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine.ls_d_res_high and _refine.ls_d_res_low.
;

   #
   _item.name            "_refine.ls_number_reflns_all"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_number_reflns_all"    1000    1000  
     "_refine.ls_number_reflns_all"    1000  300000  
     "_refine.ls_number_reflns_all"  300000  300000  
   #
   _item_type.code  int
   #
save_
#
save__refine.ls_number_reflns_obs
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine.ls_d_res_high and _refine.ls_d_res_low
               and the observation limit established by
               _reflns.observed_criterion.
;

   #
   _item.name            "_refine.ls_number_reflns_obs"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_number_reflns"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _pdbx_item.name            "_refine.ls_number_reflns_obs"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_refine.ls_number_reflns_obs"
   _pdbx_item_description.description  "The number of reflections that satisfy both resolution limits and observation criterion (such as sigma cutoffs)"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_number_reflns_obs"    1000    1000  
     "_refine.ls_number_reflns_obs"    1000  300000  
     "_refine.ls_number_reflns_obs"  300000  300000  
   #
   _item_type.code  int
   #
save_
#
save__refine.ls_number_reflns_R_free
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine.ls_d_res_high and _refine.ls_d_res_low
               and the observation limit established by
               _reflns.observed_criterion, and that were used as the test
               reflections (i.e. were excluded from the refinement) when the
               refinement included the calculation of a 'free' R factor.
               Details of how reflections were assigned to the working and
               test sets are given in _reflns.R_free_details.
;

   #
   _item.name            "_refine.ls_number_reflns_R_free"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
   _pdbx_item.name            "_refine.ls_number_reflns_R_free"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.ls_number_reflns_R_free"
   _pdbx_item_description.description  "The number of reflections that satisfy both resolution limits and observation criterion, and that were pre-allocated as the cross-validation test reflections. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_number_reflns_R_free"     40     40  
     "_refine.ls_number_reflns_R_free"     40  16000  
     "_refine.ls_number_reflns_R_free"  16000  16000  
   #
save_
#
save__refine.ls_number_reflns_R_work
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine.ls_d_res_high and _refine.ls_d_res_low
               and the observation limit established by
               _reflns.observed_criterion, and that were used as the working
               reflections (i.e. were included in the refinement) when the
               refinement included the calculation of a 'free' R factor.
               Details of how reflections were assigned to the working and
               test sets are given in _reflns.R_free_details.
;

   #
   _item.name            "_refine.ls_number_reflns_R_work"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine.ls_number_restraints
   _item_description.description  
;              The number of restrained parameters. These are parameters which
               are not directly dependent on another refined parameter.
               Restrained parameters often involve geometry or energy
               dependencies.
               See also _atom_site.constraints and _atom_site.refinement_flags.
               A general description of refinement constraints may appear in
               _refine.details.
;

   #
   _item.name            "_refine.ls_number_restraints"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_number_restraints"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine.ls_percent_reflns_obs
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine.ls_d_res_high and _refine.ls_d_res_low
               and the observation limit established by
               _reflns.observed_criterion, expressed as a percentage of the
               number of geometrically observable reflections that satisfy
               the resolution limits.
;

   #
   _item.name            "_refine.ls_percent_reflns_obs"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_refine.ls_percent_reflns_obs"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_refine.ls_percent_reflns_obs"
   _pdbx_item_description.description  "The number of reflections that satisfy both resolution limits and observation criterion, expressed as a percentage of the  number of geometrically observable reflections that satisfy the resolution limits."
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0    0  
       0  100  
     100  100  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_percent_reflns_obs"   50   50  
     "_refine.ls_percent_reflns_obs"   50  100  
     "_refine.ls_percent_reflns_obs"  100  100  
   #
save_
#
save__refine.ls_percent_reflns_R_free
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine.ls_d_res_high and _refine.ls_d_res_low
               and the observation limit established by
               _reflns.observed_criterion, and that were used as the test
               reflections (i.e. were excluded from the refinement) when the
               refinement included the calculation of a 'free' R factor,
               expressed as a percentage of the number of geometrically
               observable reflections that satisfy the resolution limits.
;

   #
   _item.name            "_refine.ls_percent_reflns_R_free"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_refine.ls_percent_reflns_R_free"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.ls_percent_reflns_R_free"
   _pdbx_item_description.description  "The percent of reflections that satisfy both resolution limits and observation criterion, and that were pre-allocated as the cross-validation test reflections. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor. In percentage to the overall reflections used for refinement."
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_percent_reflns_R_free"   1   1  
     "_refine.ls_percent_reflns_R_free"   1  12  
     "_refine.ls_percent_reflns_R_free"  12  12  
   #
save_
#
save__refine.ls_R_factor_all
   _item_description.description  
;              Residual factor R for all reflections that satisfy the resolution
               limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_R_factor_all"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_R_factor_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine.ls_wR_factor_all"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_R_factor_all"  0.1  0.1  
     "_refine.ls_R_factor_all"  0.1  0.3  
     "_refine.ls_R_factor_all"  0.3  0.3  
     "_refine.ls_R_factor_all"    0    0  
     "_refine.ls_R_factor_all"    0    1  
     "_refine.ls_R_factor_all"    1    1  
   #
save_
#
save__refine.ls_R_factor_obs
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low and the observation limit established by
               _reflns.observed_criterion.

               _refine.ls_R_factor_obs should not be confused with
               _refine.ls_R_factor_R_work; the former reports the results of a
               refinement in which all observed reflections were used, the
               latter a refinement in which a subset of the observed
               reflections were excluded from refinement for the calculation
               of a 'free' R factor. However, it would be meaningful to quote
               both values if a 'free' R factor were calculated for most of
               the refinement, but all of the observed reflections were used
               in the final rounds of refinement; such a protocol should be
               explained in _refine.details.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_R_factor_obs"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_R_factor_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _pdbx_item.name            "_refine.ls_R_factor_obs"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.ls_R_factor_obs"
   _pdbx_item_description.description  "Residual factor R for reflections that satisfy the high and low resolution limits and the observed criterion"
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_R_factor_obs"  0.1  0.1  
     "_refine.ls_R_factor_obs"  0.1  0.3  
     "_refine.ls_R_factor_obs"  0.3  0.3  
   #
   _item_related.related_name   "_refine.ls_wR_factor_obs"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_R_factor_R_free
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low and the observation limit established by
               _reflns.observed_criterion, and that were used as the test
               reflections (i.e. were excluded from the refinement) when the
               refinement included the calculation of a 'free' R factor.
               Details of how reflections were assigned to the working and
               test sets are given in _reflns.R_free_details.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_R_factor_R_free"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_refine.ls_wR_factor_R_free"       alternate         
     "_refine.ls_R_factor_R_free_error"  associated_error  
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_refine.ls_R_factor_R_free"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.ls_R_factor_R_free"
   _pdbx_item_description.description  "Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on pre-allocated cross-validation testing data that were not used in structure solution process"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_R_factor_R_free"  0.1  0.1  
     "_refine.ls_R_factor_R_free"  0.1  0.4  
     "_refine.ls_R_factor_R_free"  0.4  0.4  
   #
save_
#
save__refine.ls_R_factor_R_free_error
   _item_description.description  
;              The estimated error in _refine.ls_R_factor_R_free.
               The method used to estimate the error is described in the
               item _refine.ls_R_factor_R_free_error_details.
;

   #
   _item.name            "_refine.ls_R_factor_R_free_error"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine.ls_R_factor_R_free"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_refine.ls_R_factor_R_free_error"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.ls_R_factor_R_free_error"
   _pdbx_item_description.description  "The estimated error of R-free"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_R_factor_R_free_error"  0.01  0.01  
     "_refine.ls_R_factor_R_free_error"  0.01  0.03  
     "_refine.ls_R_factor_R_free_error"  0.03  0.03  
   #
save_
#
save__refine.ls_R_factor_R_free_error_details
   _item_description.description  
;              Special aspects of the method used to estimated the error in
               _refine.ls_R_factor_R_free.
;

   #
   _item.name            "_refine.ls_R_factor_R_free_error_details"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__refine.ls_R_factor_R_work
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low and the observation limit established by
               _reflns.observed_criterion, and that were used as the working
               reflections (i.e. were included in the refinement)  when the
               refinement included the calculation of a 'free' R factor.
               Details of how reflections were assigned to the working and
               test sets are given in _reflns.R_free_details.

               _refine.ls_R_factor_obs should not be confused with
               _refine.ls_R_factor_R_work; the former reports the results of a
               refinement in which all observed reflections were used, the
               latter a refinement in which a subset of the observed
               reflections were excluded from refinement for the calculation
               of a 'free' R factor. However, it would be meaningful to quote
               both values if a 'free' R factor were calculated for most of
               the refinement, but all of the observed reflections were used
               in the final rounds of refinement; such a protocol should be
               explained in _refine.details.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_R_factor_R_work"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine.ls_wR_factor_R_work"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_refine.ls_R_factor_R_work"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.ls_R_factor_R_work"
   _pdbx_item_description.description  "Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on working data, i.e. the data used in calculating the structural model throughout the structure solution and refinement process"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.ls_R_factor_R_work"  0.1  0.1  
     "_refine.ls_R_factor_R_work"  0.1  0.3  
     "_refine.ls_R_factor_R_work"  0.3  0.3  
   #
save_
#
save__refine.ls_R_Fsqd_factor_obs
   _item_description.description  
;              Residual factor R(Fsqd) for reflections that satisfy the
               resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low and the observation limit established by
               _reflns.observed_criterion, calculated on the squares of the
               observed and calculated structure-factor amplitudes.

                         sum|F~obs~^2^ - F~calc~^2^|
               R(Fsqd) = ---------------------------
                                sum|F~obs~^2^|

               F~obs~^2^  = squares of the observed structure-factor amplitudes
               F~calc~^2^ = squares of the calculated structure-factor
                            amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_R_Fsqd_factor_obs"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_R_Fsqd_factor"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_R_I_factor_obs
   _item_description.description  
;              Residual factor R(I) for reflections that satisfy the
               resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low and the observation limit established by
               _reflns.observed_criterion, calculated on the estimated
               reflection intensities.

               This is most often calculated in Rietveld refinements against
               powder data, where it is referred to as R~B~ or R~Bragg~.

                      sum|I~obs~ - I~calc~|
               R(I) = ---------------------
                           sum|I~obs~|

               I~obs~  = the net observed intensities
               I~calc~ = the net calculated intensities

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_R_I_factor_obs"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_R_I_factor"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_redundancy_reflns_all
   _item_description.description  
;              The ratio of the total number of observations of the
               reflections that satisfy the resolution limits established by
               _refine.ls_d_res_high and _refine.ls_d_res_low to the number
               of crystallographically unique reflections that satisfy the
               same limits.
;

   #
   _item.name            "_refine.ls_redundancy_reflns_all"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_redundancy_reflns_obs
   _item_description.description  
;              The ratio of the total number of observations of the
               reflections that satisfy the resolution limits established by
               _refine.ls_d_res_high and _refine.ls_d_res_low and the
               observation limit established by _reflns.observed_criterion to
               the number of crystallographically unique reflections that
               satisfy the same limits.
;

   #
   _item.name            "_refine.ls_redundancy_reflns_obs"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_restrained_S_all
   _item_description.description  
;              The least-squares goodness-of-fit parameter S' for all
               reflections after the final cycle of least-squares refinement.
               This parameter explicitly includes the restraints applied
               in the least-squares process. See also the definition of
               _refine.ls_goodness_of_fit_all.

                    (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^
                    ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )
               S' = ( ------------------------------------- )
                    (      N~ref~ + N~restr~ - N~param~     )

               Y~obs~   = the observed coefficients
                          (see _refine.ls_structure_factor_coef)
               Y~calc~  = the calculated coefficients
                          (see _refine.ls_structure_factor_coef)
               w        = the least-squares reflection weight
                          [1/(e.s.d. squared)]

               P~calc~  = the calculated restraint values
               P~targ~  = the target restraint values
               w~r~     = the restraint weight

               N~ref~   = the number of reflections used in the refinement
                          (see _refine.ls_number_reflns_obs)
               N~restr~ = the number of restraints
                          (see _refine.ls_number_restraints)
               N~param~ = the number of refined parameters
                          (see _refine.ls_number_parameters)

               sum  is taken over the specified reflections
               sumr is taken over the restraints
;

   #
   _item.name            "_refine.ls_restrained_S_all"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_restrained_S_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_restrained_S_obs
   _item_description.description  
;              The least-squares goodness-of-fit parameter S' for reflection
               data classified as observed (see _reflns.observed_criterion)
               after the final cycle of least-squares refinement. This
               parameter explicitly includes the restraints applied in
               the least-squares process. See also the definition of
               _refine.ls_goodness_of_fit_obs.

                    (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^
                    ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )
               S' = ( ------------------------------------- )
                    (      N~ref~ + N~restr~ - N~param~     )

               Y~obs~   = the observed coefficients
                          (see _refine.ls_structure_factor_coef)
               Y~calc~  = the calculated coefficients
                          (see _refine.ls_structure_factor_coef)
               w        = the least-squares reflection weight
                          [1/(e.s.d. squared)]

               P~calc~  = the calculated restraint values
               P~targ~  = the target restraint values
               w~r~     = the restraint weight

               N~ref~   = the number of reflections used in the refinement
                          (see _refine.ls_number_reflns_obs)
               N~restr~ = the number of restraints
                          (see _refine.ls_number_restraints)
               N~param~ = the number of refined parameters
                          (see _refine.ls_number_parameters)

               sum  is taken over the specified reflections
               sumr is taken over the restraints
;

   #
   _item.name            "_refine.ls_restrained_S_obs"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_restrained_S_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_shift_over_esd_max
   _item_description.description  
;              The largest ratio of the final least-squares parameter shift
               to the final standard uncertainty (estimated standard
               deviation).
;

   #
   _item.name            "_refine.ls_shift_over_esd_max"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_shift/esd_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_shift_over_esd_mean
   _item_description.description  
;              The average ratio of the final least-squares parameter shift
               to the final standard uncertainty (estimated standard
               deviation).
;

   #
   _item.name            "_refine.ls_shift_over_esd_mean"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_shift/esd_mean"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_structure_factor_coef
   _item_description.description  
;              Structure-factor coefficient |F|, F^2^ or I used in the least-
               squares refinement process.
;

   #
   _item.name            "_refine.ls_structure_factor_coef"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_structure_factor_coef"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     F     "structure-factor magnitude"  
     Fsqd  "structure factor squared"  
     Inet  "net intensity"  
   #
save_
#
save__refine.ls_weighting_details
   _item_description.description  
;              A description of special aspects of the weighting scheme used
               in least-squares refinement. Used to describe the weighting
               when the value of _refine.ls_weighting_scheme is specified
               as 'calc'.
;

   #
   _item.name            "_refine.ls_weighting_details"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_weighting_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Sigdel model of Konnert-Hendrickson:
                                  Sigdel =
                                  Afsig +  Bfsig*(sin(theta)/lambda-1/6)
                                  Afsig = 22.0, Bfsig = 150.0
                                    at the beginning of refinement.
                                  Afsig = 16.0, Bfsig =  60.0
                                    at the end of refinement.
;

   #
save_
#
save__refine.ls_weighting_scheme
   _item_description.description  
;              The weighting scheme applied in the least-squares process. The
               standard code may be followed by a description of the weight
               (but see _refine.ls_weighting_details for a preferred approach).
;

   #
   _item.name            "_refine.ls_weighting_scheme"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_weighting_scheme"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sigma  "based on measured e.s.d.'s"  
     unit   "unit or no weights applied"  
     calc   "calculated weights applied"  
   #
save_
#
save__refine.ls_wR_factor_all
   _item_description.description  
;              Weighted residual factor wR for all reflections that satisfy the
               resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low.

                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               wR = ( ---------------------------- )
                    (        sum|w Y~obs~^2^|      )

               Y~obs~  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y~calc~ = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_wR_factor_all"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_wR_factor_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine.ls_R_factor_all"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_wR_factor_obs
   _item_description.description  
;              Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low and the observation limit established by
               _reflns.observed_criterion.

                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               wR = ( ---------------------------- )
                    (        sum|w Y~obs~^2^|      )

               Y~obs~  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y~calc~ = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_wR_factor_obs"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine_ls_wR_factor_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine.ls_R_factor_obs"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_wR_factor_R_free
   _item_description.description  
;              Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low and the observation limit established by
               _reflns.observed_criterion, and that were used as the test
               reflections (i.e. were excluded from the refinement) when the
               refinement included the calculation of a 'free' R factor.
               Details of how reflections were assigned to the working and
               test sets are given in _reflns.R_free_details.

                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               wR = ( ---------------------------- )
                    (        sum|w Y~obs~^2^|      )

               Y~obs~  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y~calc~ = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_wR_factor_R_free"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine.ls_R_factor_R_free"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine.ls_wR_factor_R_work
   _item_description.description  
;              Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low and the observation limit established by
               _reflns.observed_criterion, and that were used as the working
               reflections (i.e. were included in the refinement) when the
               refinement included the calculation of a 'free' R factor.
               Details of how reflections were assigned to the working and
               test sets are given in _reflns.R_free_details.

                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               wR = ( ---------------------------- )
                    (        sum|w Y~obs~^2^|      )

               Y~obs~  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y~calc~ = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_wR_factor_R_work"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine.ls_R_factor_R_work"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine.occupancy_max
   _item_description.description  "              The maximum value for occupancy found in the coordinate set."
   #
   _item.name            "_refine.occupancy_max"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine.occupancy_min
   _item_description.description  "              The minimum value for occupancy found in the coordinate set."
   #
   _item.name            "_refine.occupancy_min"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine.solvent_model_details
   _item_description.description  "              Special aspects of the solvent model used during refinement."
   #
   _item.name            "_refine.solvent_model_details"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__refine.solvent_model_param_bsol
   _item_description.description  
;              The value of the BSOL solvent-model parameter describing
               the average isotropic displacement parameter of disordered
               solvent atoms.

               This is one of the two parameters (the other is
               _refine.solvent_model_param_ksol) in Tronrud's method of
               modelling the contribution of bulk solvent to the
               scattering. The standard scale factor is modified according
               to the expression

                   k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]

               where k0 and B0 are the scale factors for the protein.

               Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.
;

   #
   _item.name            "_refine.solvent_model_param_bsol"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_refine.solvent_model_param_bsol"
   _pdbx_item_description.description  "The value of the BSOL solvent-model parameter describing the average isotropic displacement parameter of disordered solvent atoms"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.solvent_model_param_bsol"    5    5  
     "_refine.solvent_model_param_bsol"    5  300  
     "_refine.solvent_model_param_bsol"  300  300  
   #
save_
#
save__refine.solvent_model_param_ksol
   _item_description.description  
;              The value of the KSOL solvent-model parameter describing
               the ratio of the electron density in the bulk solvent to the
               electron density in the molecular solute.

               This is one of the two parameters (the other is
               _refine.solvent_model_param_bsol) in Tronrud's method of
               modelling the contribution of bulk solvent to the
               scattering. The standard scale factor is modified according
               to the expression

                   k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]

               where k0 and B0 are the scale factors for the protein.

               Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.
;

   #
   _item.name            "_refine.solvent_model_param_ksol"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_refine.solvent_model_param_ksol"
   _pdbx_item_description.description  "The value of the KSOL solvent-model parameter describing the ratio of the electron density in the bulk solvent to the electron density in the molecular solute"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.solvent_model_param_ksol"  0.1  0.1  
     "_refine.solvent_model_param_ksol"  0.1    1  
     "_refine.solvent_model_param_ksol"    1    1  
   #
save_
#
save__refine.correlation_coeff_I_to_Fcsqd_work
   _item_description.description  
;              The Pearson correlation coefficient between the observed (merged)
               intensities and the intensities calculated from a model for reflections
               included in the refinement (work reflections).

               The correlation coefficient is scale-independent and gives
               an idea of the quality of the refined model.

                                <Io Ic> - <Io> <Ic>
           Corr = ----------------------------------------------
                    SQRT{<Io^2^>-<Io>^2^} SQRT{<Ic^2^>-<Ic>^2^}

             Io = observed intensities
             Ic = |Fc|^2^ = calculated intensities
             <> denotes the average value, where the average is taken over
                the reflections included in the refinement (work reflections)
;

   #
   _item.name            "_refine.correlation_coeff_I_to_Fcsqd_work"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      1.0   1.0  
      1.0  -1.0  
     -1.0  -1.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.correlation_coeff_I_to_Fcsqd_work"  0.5  0.5  
     "_refine.correlation_coeff_I_to_Fcsqd_work"  0,5  1.0  
     "_refine.correlation_coeff_I_to_Fcsqd_work"  1.0  1.0  
   #
save_
#
save__refine.correlation_coeff_I_to_Fcsqd_free
   _item_description.description  
;              The Pearson correlation coefficient between the observed (merged)
               intensities and the intensities calculated from a model for reflections
               not included in the refinement (free reflections).

               The correlation coefficient is scale-independent and gives
               an idea of the quality of the refined model.

                                <Io Ic> - <Io> <Ic>
           Corr = ----------------------------------------------
                    SQRT{<Io^2^>-<Io>^2^} SQRT{<Ic^2^>-<Ic>^2^}

             Io = observed intensities
             Ic = |Fc|^2^ = calculated intensities
             <> denotes the average value, where the average is taken over
                the reflections not included in the refinement (free reflections)
;

   #
   _item.name            "_refine.correlation_coeff_I_to_Fcsqd_free"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      1.0   1.0  
      1.0  -1.0  
     -1.0  -1.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.correlation_coeff_I_to_Fcsqd_free"  0.5  0.5  
     "_refine.correlation_coeff_I_to_Fcsqd_free"  0,5  1.0  
     "_refine.correlation_coeff_I_to_Fcsqd_free"  1.0  1.0  
   #
save_
#
save_refine_analyze
   _category.description     
;              Data items in the REFINE_ANALYZE category record details
               about the refined structure that are often used to analyze the
               refinement and assess its quality. A given computer program
               may or may not produce values corresponding to these data
               names.
;

   _category.id              refine_analyze
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refine_analyze.entry_id"  
     "_refine_analyze.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _refine_analyze.entry_id
    _refine_analyze.pdbx_refine_id
    _refine_analyze.Luzzati_coordinate_error_obs
    _refine_analyze.Luzzati_d_res_low_obs
        5HVP 'X-RAY DIFFRACTION' 0.056  2.51
;

   #
save_
#
save__refine_analyze.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_refine_analyze.entry_id"
   _item.category_id     refine_analyze
   _item.mandatory_code  yes
   #
save_
#
save__refine_analyze.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _refine_analyze.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_refine_analyze.pdbx_refine_id"
   _item.category_id     refine_analyze
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_refine_analyze.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
save_
#
save__refine_analyze.Luzzati_coordinate_error_free
   _item_description.description  
;              The estimated coordinate error obtained from the plot of
               the R value versus sin(theta)/lambda for the reflections
               treated as a test set during refinement.

               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs
               dans la determination des structures cristallines. Acta
               Cryst. 5, 802-810.
;

   #
   _item.name            "_refine_analyze.Luzzati_coordinate_error_free"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_analyze.Luzzati_coordinate_error_free"
   _pdbx_item_description.description  "The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for the reflections  treated as a test set during refinement."
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine_analyze.Luzzati_coordinate_error_obs
   _item_description.description  
;              The estimated coordinate error obtained from the plot of
               the R value versus sin(theta)/lambda for reflections classified
               as observed.

               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs
               dans la determination des structures cristallines. Acta
               Cryst. 5, 802-810.
;

   #
   _item.name            "_refine_analyze.Luzzati_coordinate_error_obs"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_description.name         "_refine_analyze.Luzzati_coordinate_error_obs"
   _pdbx_item_description.description  "The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for reflections classified as observed"
   #
save_
#
save__refine_analyze.Luzzati_d_res_low_free
   _item_description.description  
;              The value of the low-resolution cutoff used in constructing the
               Luzzati plot for reflections treated as a test set during
               refinement.

               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs
               dans la determination des structures cristallines. Acta
               Cryst. 5, 802-810.
;

   #
   _item.name            "_refine_analyze.Luzzati_d_res_low_free"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine_analyze.Luzzati_d_res_low_obs
   _item_description.description  
;              The value of the low-resolution cutoff used in
               constructing the Luzzati plot for reflections classified as
               observed.

               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs
               dans la determination des structures cristallines. Acta
               Cryst. 5, 802-810.
;

   #
   _item.name            "_refine_analyze.Luzzati_d_res_low_obs"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_description.name         "_refine_analyze.Luzzati_d_res_low_obs"
   _pdbx_item_description.description  "The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections classified as  observed."
   #
save_
#
save__refine_analyze.Luzzati_sigma_a_free
   _item_description.description  
;              The value of sigma~a~ used in constructing the Luzzati plot for
               the reflections treated as a test set during refinement.
               Details of the estimation of sigma~a~ can be specified
               in _refine_analyze.Luzzati_sigma_a_free_details.

               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs
               dans la determination des structures cristallines. Acta
               Cryst. 5, 802-810.
;

   #
   _item.name            "_refine_analyze.Luzzati_sigma_a_free"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine_analyze.Luzzati_sigma_a_free_details
   _item_description.description  
;              Details of the estimation of sigma~a~ for the reflections
               treated as a test set during refinement.

               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs
               dans la determination des structures cristallines. Acta
               Cryst. 5, 802-810.
;

   #
   _item.name            "_refine_analyze.Luzzati_sigma_a_free_details"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__refine_analyze.Luzzati_sigma_a_obs
   _item_description.description  
;              The value of sigma~a~ used in constructing the Luzzati plot for
               reflections classified as observed. Details of the
               estimation of sigma~a~ can be specified in
               _refine_analyze.Luzzati_sigma_a_obs_details.

               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs
               dans la determination des structures cristallines. Acta
               Cryst. 5, 802-810.
;

   #
   _item.name            "_refine_analyze.Luzzati_sigma_a_obs"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_description.name         "_refine_analyze.Luzzati_sigma_a_obs"
   _pdbx_item_description.description  "The value of sigma~a~ used in constructing the Luzzati plot for   reflections classified as observed."
   #
save_
#
save__refine_analyze.Luzzati_sigma_a_obs_details
   _item_description.description  
;              Special aspects of the estimation of sigma~a~ for the
               reflections classified as observed.

               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs
               dans la determination des structures cristallines. Acta
               Cryst. 5, 802-810.
;

   #
   _item.name            "_refine_analyze.Luzzati_sigma_a_obs_details"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__refine_analyze.number_disordered_residues
   _item_description.description  
;              The number of discretely disordered residues in the refined
               model.
;

   #
   _item.name            "_refine_analyze.number_disordered_residues"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_analyze.occupancy_sum_hydrogen
   _item_description.description  
;              The sum of the occupancies of the hydrogen atoms in the refined
               model.
;

   #
   _item.name            "_refine_analyze.occupancy_sum_hydrogen"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_analyze.occupancy_sum_non_hydrogen
   _item_description.description  
;              The sum of the occupancies of the non-hydrogen atoms in the
                refined model.
;

   #
   _item.name            "_refine_analyze.occupancy_sum_non_hydrogen"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_analyze.RG_d_res_high
   _item_description.description  
;              The value of the high-resolution cutoff in angstroms
               used in the calculation of the Hamilton generalized
               R factor (RG) stored in _refine_analyze.RG_work and
               _refine_analyze.RG_free.

               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
;

   #
   _item.name            "_refine_analyze.RG_d_res_high"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine_analyze.RG_d_res_low
   _item_description.description  
;              The value of the low-resolution cutoff in angstroms
               used in the calculation of the Hamilton generalized
               R factor (RG) stored in _refine_analyze.RG_work and
               _refine_analyze.RG_free.

               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
;

   #
   _item.name            "_refine_analyze.RG_d_res_low"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine_analyze.RG_free
   _item_description.description  
;              The Hamilton generalized R factor for all reflections that
               satisfy the resolution limits established by
               _refine_analyze.RG_d_res_high and
               _refine_analyze.RG_d_res_low for the free R set of
               reflections that were excluded from the refinement.

             sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)
 RG = Sqrt( ----------------------------------------------------------------- )
                          sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j

               where

               |Fobs|  = the observed structure-factor amplitudes
               |Fcalc| = the calculated structure-factor amplitudes
               G       = the scale factor which puts |Fcalc| on the
                         same scale as |Fobs|
               w_{i,j} = the weight for the combination of the reflections
                         i and j.

               sum_i and sum_j are taken over the specified reflections

               When the covariance of the amplitudes of reflection i and
               reflection j is zero (i.e. the reflections are independent)
               w{i,i} can be redefined as  w_i and the nested sums collapsed
               into one sum.

                           sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2
               RG = Sqrt( ----------------------------------- )
                                  sum_i w_i |Fobs|_i^2

               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
;

   #
   _item.name            "_refine_analyze.RG_free"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine_analyze.RG_work
   _item_description.description  
;              The Hamilton generalized R factor for all reflections
               that satisfy the resolution limits established by
               _refine_analyze.RG_d_res_high and
               _refine_analyze.RG_d_res_low  and for those
               reflections included in the working set when a free R set
               of reflections is omitted from the refinement.

             sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)
 RG = Sqrt( ----------------------------------------------------------------- )
                          sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j

               where

               |Fobs|  = the observed structure-factor amplitudes
               |Fcalc| = the calculated structure-factor amplitudes
               G       = the scale factor which puts |Fcalc| on the
                         same scale as |Fobs|
               w_{i,j} = the weight for the combination of the reflections
                         i and j.

               sum_i and sum_j are taken over the specified reflections

               When the covariance of the amplitudes of reflection i and
               reflection j is zero (i.e. the reflections are independent)
               w{i,i} can be redefined as w_i and the nested sums collapsed
               into one sum.

                           sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2
               RG = Sqrt( ----------------------------------- )
                                  sum_i w_i |Fobs|_i^2

               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
;

   #
   _item.name            "_refine_analyze.RG_work"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine_analyze.RG_free_work_ratio
   _item_description.description  
;              The observed ratio of RGfree to RGwork. The expected RG ratio
               is the value that should be achievable at the end of a structure
               refinement when only random uncorrelated errors exist in the data
               and the model provided that the observations are properly
               weighted. When compared with the observed RG ratio it may
               indicate that a structure has not reached convergence or a
               model has been over-refined with no corresponding improvement
               in the model.

               In an unrestrained refinement, the ratio of RGfree to RGwork with
               only random uncorrelated errors at convergence depends only
               on the number of reflections and the number of parameters
               according to

                                 sqrt[(f + m) / (f - m) ]

               where f = the number of included structure amplitudes and
                         target distances, and
                     m = the number of parameters being refined.

               In the restrained case, RGfree is calculated from a random
               selection of residuals including both structure amplitudes
               and restraints.  When restraints are included in the refinement,
               the RG ratio requires a term for the contribution to the
               minimized residual at convergence, D~restr~, due to those
               restraints:

                        D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i]

               where

               r is the number of geometrical, displacement-parameter and
                 other restraints
               H is the (m,m) normal matrix given by A^t.W.A
               W is the (n,n) symmetric weight matrix of the included
                 observations
               A is the least-squares design matrix of derivatives of
                 order (n,m)
               a_i is the ith row of A

              Then the expected RGratio becomes

                  sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ]

              There is no data name for the expected value of RGfree/RGwork yet.

               Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998).
                    Acta Cryst. D54, 547-557.
;

   #
   _item.name            "_refine_analyze.RG_free_work_ratio"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save_refine_B_iso
   _category.description     
;              Data items in the REFINE_B_ISO category record details about
               the treatment of isotropic B factors (displacement parameters)
               during refinement.
;

   _category.id              refine_B_iso
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refine_B_iso.class"  
     "_refine_B_iso.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _refine_B_iso.pdbx_refine_id
    _refine_B_iso.class
    _refine_B_iso.treatment
     'X-RAY DIFFRACTION' 'protein'    isotropic
     'X-RAY DIFFRACTION' 'solvent'    isotropic
     'X-RAY DIFFRACTION' 'inhibitor'  isotropic
;

   #
save_
#
save__refine_B_iso.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _refine_B_iso.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_refine_B_iso.pdbx_refine_id"
   _item.category_id     refine_B_iso
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_refine_B_iso.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
save_
#
save__refine_B_iso.class
   _item_description.description  
;              A class of atoms treated similarly for isotropic B-factor
               (displacement-parameter) refinement.
;

   #
   _item.name            "_refine_B_iso.class"
   _item.category_id     refine_B_iso
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     all  
     protein  
     solvent  
     "sugar-phosphate backbone"  
   #
save_
#
save__refine_B_iso.details
   _item_description.description  
;              A description of special aspects of the isotropic B-factor
               (displacement-parameter) refinement for the class of atoms
               described in _refine_B_iso.class.
;

   #
   _item.name            "_refine_B_iso.details"
   _item.category_id     refine_B_iso
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The temperature factors of atoms in the side
                                  chain of Arg 92 were held fixed due to
                                  unstable behavior in refinement.
;

   #
save_
#
save__refine_B_iso.treatment
   _item_description.description  
;              The treatment of isotropic B-factor (displacement-parameter)
               refinement for a class of atoms defined in _refine_B_iso.class.
;

   #
   _item.name            "_refine_B_iso.treatment"
   _item.category_id     refine_B_iso
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     fixed        
     isotropic    
     anisotropic  
   #
save_
#
save__refine_B_iso.value
   _item_description.description  
;              The value of the isotropic B factor (displacement parameter)
               assigned to a class of atoms defined in _refine_B_iso.class.
               Meaningful only for atoms with fixed isotropic B factors.
;

   #
   _item.name            "_refine_B_iso.value"
   _item.category_id     refine_B_iso
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save_refine_funct_minimized
   _category.description     
;              Data items in the REFINE_FUNCT_MINIMIZED category record
               details about the individual terms of the function minimized
               during refinement.
;

   _category.id              refine_funct_minimized
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refine_funct_minimized.type"  
     "_refine_funct_minimized.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 - based on RESTRAIN refinement for the CCP4 test data set
                toxd.
;

   _category_examples.case    
;
    loop_
    _refine_funct_minimized.pdbx_refine_id
    _refine_funct_minimized.type
    _refine_funct_minimized.number_terms
    _refine_funct_minimized.residual
    'X-RAY DIFFRACTION' 'sum(W*Delta(Amplitude)^2'               3009      1621.3
    'X-RAY DIFFRACTION' 'sum(W*Delta(Plane+Rigid)^2'               85       56.68
    'X-RAY DIFFRACTION' 'sum(W*Delta(Distance)^2'                1219      163.59
    'X-RAY DIFFRACTION' 'sum(W*Delta(U-tempfactors)^2'           1192      69.338
;

   #
save_
#
save__refine_funct_minimized.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _refine_funct_minimized.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_refine_funct_minimized.pdbx_refine_id"
   _item.category_id     refine_funct_minimized
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_refine_funct_minimized.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
save_
#
save__refine_funct_minimized.number_terms
   _item_description.description  
;              The number of observations in this term.  For example, if the
               term is a residual of the X-ray intensities, this item would
               contain the number of reflections used in the refinement.
;

   #
   _item.name            "_refine_funct_minimized.number_terms"
   _item.category_id     refine_funct_minimized
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine_funct_minimized.residual
   _item_description.description  
;              The residual for this term of the function that was minimized
              during the refinement.
;

   #
   _item.name            "_refine_funct_minimized.residual"
   _item.category_id     refine_funct_minimized
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine_funct_minimized.type
   _item_description.description  "              The type of the function being minimized."
   #
   _item.name            "_refine_funct_minimized.type"
   _item.category_id     refine_funct_minimized
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__refine_funct_minimized.weight
   _item_description.description  
;              The weight applied to this term of the function that was
               minimized during the refinement.
;

   #
   _item.name            "_refine_funct_minimized.weight"
   _item.category_id     refine_funct_minimized
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.pdbx_R_complete
   _item_description.description  
;              The crystallographic reliability index Rcomplete for
	       reflections that satisfy the resolution limits
	       established by _refine.ls_d_res_high and
	       _refine.ls_d_res_low and the observation limit
	       established by _reflns.observed_criterion

               Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003
;

   #
   _item.name            "_refine.pdbx_R_complete"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_refine.pdbx_R_complete"
   _pdbx_item_description.description  "Crystallographic reliability index Rcomplete"
   #
save_
#
save_refine_hist
   _category.description     
;              Data items in the REFINE_HIST category record details about the
               steps during the refinement of the structure.
               These data items are not meant to be as thorough a description
               of the refinement as is provided for the final model in other
               categories; rather, these data items provide a mechanism for
               sketching out the progress of the refinement, supported by a
               small set of representative statistics.
;

   _category.id              refine_hist
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refine_hist.cycle_id"  
     "_refine_hist.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the collagen-like
                peptide [(POG)4 EKG (POG)5]3.
;

   _category_examples.case    
;
    _refine_hist.cycle_id                C134
    _refine_hist.pdbx_refine_id          'X-RAY DIFFRACTION'
    _refine_hist.d_res_high              1.85
    _refine_hist.d_res_low               20.0
    _refine_hist.number_atoms_solvent     217
    _refine_hist.number_atoms_total       808
    _refine_hist.number_reflns_all       6174
    _refine_hist.number_reflns_obs       4886
    _refine_hist.number_reflns_R_free     476
    _refine_hist.number_reflns_R_work    4410
    _refine_hist.R_factor_all            .265
    _refine_hist.R_factor_obs            .195
    _refine_hist.R_factor_R_free         .274
    _refine_hist.R_factor_R_work         .160
    _refine_hist.details
    ; Add majority of solvent molecules. B factors refined by
      group. Continued to remove misplaced water molecules.
    ;
;

   #
save_
#
save__refine_hist.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _refine_hist.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_refine_hist.pdbx_refine_id"
   _item.category_id     refine_hist
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__refine_hist.cycle_id
   _item_description.description  
;              The value of _refine_hist.cycle_id must uniquely identify a
               record in the REFINE_HIST list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_refine_hist.cycle_id"
   _item.category_id     refine_hist
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__refine_hist.details
   _item_description.description  
;              A description of special aspects of this cycle of the refinement
               process.
;

   #
   _item.name            "_refine_hist.details"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Residues 13-17 fit and added to model;
                                  substantial rebuilding of loop containing
                                  residues 43-48; addition of first atoms to
                                  solvent model; ten cycles of Prolsq
                                  refinement.
;

   #
save_
#
save__refine_hist.d_res_high
   _item_description.description  
;              The lowest value for the interplanar spacings for the
               reflection data for this cycle of refinement. This is called
               the highest resolution.
;

   #
   _item.name            "_refine_hist.d_res_high"
   _item.category_id     refine_hist
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine_hist.d_res_low
   _item_description.description  
;              The highest value for the interplanar spacings for the
               reflection data for this cycle of refinement. This is
               called the lowest resolution.
;

   #
   _item.name            "_refine_hist.d_res_low"
   _item.category_id     refine_hist
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine_hist.number_atoms_solvent
   _item_description.description  
;              The number of solvent atoms that were included in the model at
               this cycle of the refinement.
;

   #
   _item.name            "_refine_hist.number_atoms_solvent"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_number_atoms_solvent"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_hist.number_atoms_total
   _item_description.description  
;              The total number of atoms that were included in the model at
               this cycle of the refinement.
;

   #
   _item.name            "_refine_hist.number_atoms_total"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_number_atoms_total"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_hist.number_reflns_all
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_hist.d_res_high and
               _refine_hist.d_res_low.
;

   #
   _item.name            "_refine_hist.number_reflns_all"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine_hist.number_reflns_obs
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_hist.d_res_high and
               _refine_hist.d_res_low and the observation criterion
               established by _reflns.observed_criterion.
;

   #
   _item.name            "_refine_hist.number_reflns_obs"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine_hist.number_reflns_R_free
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_hist.d_res_high and
               _refine_hist.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the test reflections (i.e. were excluded from the refinement)
               when the refinement included the calculation of a 'free'
               R factor. Details of how reflections were assigned to the
               working and test sets are given in _reflns.R_free_details.
;

   #
   _item.name            "_refine_hist.number_reflns_R_free"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine_hist.number_reflns_R_work
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_hist.d_res_high and
               _refine_hist.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the working reflections (i.e. were included in the
               refinement) when the refinement included the calculation
               of a 'free' R factor. Details of how reflections were
               assigned to the working and test sets are given in
               _reflns.R_free_details.
;

   #
   _item.name            "_refine_hist.number_reflns_R_work"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine_hist.R_factor_all
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine_hist.d_res_high and
               _refine_hist.d_res_low.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_hist.R_factor_all"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine_hist.R_factor_obs
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine_hist.d_res_high and
               _refine_hist.d_res_low and the observation criterion
               established by _reflns.observed_criterion.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_hist.R_factor_obs"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine_hist.R_factor_R_free
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine_hist.d_res_high and
               _refine_hist.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the test reflections (i.e. were excluded from the refinement)
               when the refinement included the calculation of a 'free'
               R factor. Details of how reflections were assigned to the
               working and test sets are given in _reflns.R_free_details.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_hist.R_factor_R_free"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine_hist.R_factor_R_work
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine_hist.d_res_high and
               _refine_hist.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the working reflections (i.e. were included in the refinement)
               when the refinement included the calculation of a 'free'
               R factor. Details of how reflections were assigned to the
               working and test sets are given in _reflns.R_free_details.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_hist.R_factor_R_work"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save_refine_ls_restr
   _category.description     
;              Data items in the REFINE_LS_RESTR category record details about
               the restraints applied to various classes of parameters during
               the least-squares refinement.
;

   _category.id              refine_ls_restr
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refine_ls_restr.type"  
     "_refine_ls_restr.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _refine_ls_restr.pdbx_refine_id
    _refine_ls_restr.type
    _refine_ls_restr.dev_ideal_target
    _refine_ls_restr.dev_ideal
    _refine_ls_restr.number
    _refine_ls_restr.criterion
    _refine_ls_restr.rejects
     'X-RAY DIFFRACTION'  'bond_d'           0.020  0.018  1654  '> 2\s'  22
     'X-RAY DIFFRACTION'  'angle_d'          0.030  0.038  2246  '> 2\s'  139
     'X-RAY DIFFRACTION'  'planar_d'         0.040  0.043  498   '> 2\s'  21
     'X-RAY DIFFRACTION'  'planar'           0.020  0.015  270   '> 2\s'  1
     'X-RAY DIFFRACTION'  'chiral'           0.150  0.177  278   '> 2\s'  2
     'X-RAY DIFFRACTION'  'singtor_nbd'      0.500  0.216  582   '> 2\s'  0
     'X-RAY DIFFRACTION'  'multtor_nbd'      0.500  0.207  419   '> 2\s'  0
     'X-RAY DIFFRACTION'  'xyhbond_nbd'      0.500  0.245  149   '> 2\s'  0
     'X-RAY DIFFRACTION'  'planar_tor'       3.0    2.6    203   '> 2\s'  9
     'X-RAY DIFFRACTION'  'staggered_tor'    15.0   17.4   298   '> 2\s'  31
     'X-RAY DIFFRACTION'  'orthonormal_tor'  20.0   18.1   12    '> 2\s'  1
;

   #
save_
#
save__refine_ls_restr.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _refine_ls_restr.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_refine_ls_restr.pdbx_refine_id"
   _item.category_id     refine_ls_restr
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_refine_ls_restr.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
save_
#
save__refine_ls_restr.criterion
   _item_description.description  
;              A criterion used to define a parameter value that deviates
               significantly from its ideal value in the model obtained by
               restrained least-squares refinement.
;

   #
   _item.name            "_refine_ls_restr.criterion"
   _item.category_id     refine_ls_restr
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "> 3\s"
   #
save_
#
save__refine_ls_restr.dev_ideal
   _item_description.description  
;              For the given parameter type, the root-mean-square deviation
               between the ideal values used as restraints in the least-squares
               refinement and the values obtained by refinement. For instance,
               bond distances may deviate by 0.018 \%A (r.m.s.) from ideal
               values in the current model.
;

   #
   _item.name            "_refine_ls_restr.dev_ideal"
   _item.category_id     refine_ls_restr
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_restr.dev_ideal_target
   _item_description.description  
;              For the given parameter type, the target root-mean-square
               deviation between the ideal values used as restraints in the
               least-squares refinement and the values obtained by refinement.
;

   #
   _item.name            "_refine_ls_restr.dev_ideal_target"
   _item.category_id     refine_ls_restr
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_restr.number
   _item_description.description  
;              The number of parameters of this type subjected to restraint in
               least-squares refinement.
;

   #
   _item.name            "_refine_ls_restr.number"
   _item.category_id     refine_ls_restr
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine_ls_restr.rejects
   _item_description.description  
;              The number of parameters of this type that deviate from ideal
               values by more than the amount defined in
               _refine_ls_restr.criterion in the model obtained by restrained
               least-squares refinement.
;

   #
   _item.name            "_refine_ls_restr.rejects"
   _item.category_id     refine_ls_restr
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine_ls_restr.type
   _item_description.description  
;              The type of the parameter being restrained.
               Explicit sets of data values are provided for the programs
               PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with
               RESTRAIN_). As computer programs change, these data values
               are given as examples, not as an enumeration list. Computer
               programs that convert a data block to a refinement table will
               expect the exact form of the data values given here to be used.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_refine_ls_restr.type"       refine_ls_restr       yes  
     "_refine_ls_restr_type.type"  refine_ls_restr_type  yes  
   #
   _item_linked.child_name   "_refine_ls_restr_type.type"
   _item_linked.parent_name  "_refine_ls_restr.type"
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_refine_ls_restr.type"
   _pdbx_item.mandatory_code  no
   #
   loop_
   _item_examples.case
   _item_examples.detail
     p_bond_d                                             "bond distance"  
     p_angle_d                                            "bond angle expressed as a distance"  
     p_planar_d                                           "planar 1,4 distance"  
     p_xhbond_d                                           "X-H bond distance"  
     p_xhangle_d                                          "X-H bond angle expressed as a distance"  
     p_hydrog_d                                           "hydrogen distance"  
     p_special_d                                          "special distance"  
     p_planar                                             planes  
     p_chiral                                             "chiral centres"  
     p_singtor_nbd                                        "single-torsion non-bonded contact"  
     p_multtor_nbd                                        "multiple-torsion non-bonded contact"  
     p_xyhbond_nbd                                        "possible (X...Y) hydrogen bond"  
     p_xhyhbond_nbd                                       "possible (X-H...Y) hydrogen bond"  
     p_special_tor                                        "special torsion angle"  
     p_planar_tor                                         "planar torsion angle"  
     p_staggered_tor                                      "staggered torsion angle"  
     p_orthonormal_tor                                    "orthonormal torsion angle"  
     p_mcbond_it                                          "main-chain bond isotropic displacement parameter"  
     p_mcangle_it                                         "main-chain angle isotropic displacement parameter"  
     p_scbond_it                                          "side-chain bond isotropic displacement parameter"  
     p_scangle_it                                         "side-chain angle isotropic displacement parameter"  
     p_xhbond_it                                          "X-H bond isotropic displacement parameter"  
     p_xhangle_it                                         "X-H angle isotropic displacement parameter"  
     p_special_it                                         "special isotropic displacement parameter"  
     "RESTRAIN_Distances < 2.12"                          
;  The root-mean-square deviation
   of the difference between the values calculated from the structures
   used to compile the restraints dictionary parameters and the dictionary
   values themselves in the distance range less than 2.12 angstroms.
;
  
     "RESTRAIN_Distances 2.12 < D < 2.625"                
;  The root-mean-square deviation
   of the difference between the values calculated from the structures
   used to compile the restraints dictionary parameters and the dictionary
   values themselves in the distance range 2.12 - 2.625 angstroms.
;
  
     "RESTRAIN_Distances > 2.625"                         
;  The root-mean-square deviation
   of the difference between the values calculated from the structures
   used to compile the restraints dictionary parameters and the dictionary
   values themselves in the distance range greater than 2.625 angstroms.
;
  
     "RESTRAIN_Peptide Planes"                            
;  The root-mean-square deviation
   of the difference between the values calculated from the structures
   used to compile the restraints dictionary parameters and the dictionary
   values themselves for peptide planes.
;
  
     "RESTRAIN_Ring and other planes"                     
;  The root-mean-square deviation
   of the difference between the values calculated from the structures
   used to compile the restraints dictionary parameters and the dictionary
   values themselves for rings and planes other than peptide planes.
;
  
     "RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4"  .  
     "RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6"  .  
     "RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0"  .  
     "RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2"  .  
     "RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4"  .  
     "RESTRAIN_rms diffs for Uiso atoms at dist >2.4"     .  
   #
save_
#
save__refine_ls_restr.weight
   _item_description.description  
;              The weighting value applied to this type of restraint in
               the least-squares refinement.
;

   #
   _item.name            "_refine_ls_restr.weight"
   _item.category_id     refine_ls_restr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_restr.pdbx_Zscore
   _item_description.description  
;              For the given parameter type, the target Z-score deviation from
               the ideal values used as restraints.
;

   #
   _item.name            "_refine_ls_restr.pdbx_Zscore"
   _item.category_id     refine_ls_restr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save_refine_ls_restr_ncs
   _category.description     
;              Data items in the REFINE_LS_RESTR_NCS category record details
               about the restraints applied to atom positions in domains
               related by noncrystallographic symmetry during least-squares
               refinement, and also about the deviation of the restrained
               atomic parameters at the end of the refinement.  It is
               expected that these values will only be reported once for each
               set of restrained domains.
;

   _category.id              refine_ls_restr_ncs
   _category.mandatory_code  no
   #
   _category_key.name  "_refine_ls_restr_ncs.pdbx_ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the collagen-like
                peptide, HYP-.
;

   _category_examples.case    
;
    _refine_ls_restr_ncs.pdbx_ordinal        1
    _refine_ls_restr_ncs.dom_id              d2
    _refine_ls_restr_ncs.pdbx_refine_id      'X-RAY DIFFRACTION'
    _refine_ls_restr_ncs.pdbx_ens_id         1
    _refine_ls_restr_ncs.pdbx_asym_id        A
    _refine_ls_restr_ncs.pdbx_type           'medium positional'
    _refine_ls_restr_ncs.weight_position     300.0
    _refine_ls_restr_ncs.weight_B_iso        2.0
    _refine_ls_restr_ncs.rms_dev_position    0.09
    _refine_ls_restr_ncs.rms_dev_B_iso       0.16
    _refine_ls_restr_ncs.ncs_model_details
    ;
     NCS restraint for pseudo-twofold symmetry between domains
     d1 and d2.  Position weight coefficient given in
     Kcal/(mol \%A^2^) and isotropic B weight coefficient given
     in \%A^2^.
    ;
;

   #
save_
#
save__refine_ls_restr_ncs.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _refine_ls_restr_ncs.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_refine_ls_restr_ncs.pdbx_refine_id"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_refine_ls_restr_ncs.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
save_
#
save__refine_ls_restr_ncs.dom_id
   _item_description.description  
;              This data item is a pointer to _struct_ncs_dom.id in the
               STRUCT_NCS_DOM category.
;

   #
   _item.name            "_refine_ls_restr_ncs.dom_id"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _pdbx_item_description.name         "_refine_ls_restr_ncs.dom_id"
   _pdbx_item_description.description  "Identifier for the domains in an ensemble of domains related by one or  more non-crystallographic symmetry operators"
   #
save_
#
save__refine_ls_restr_ncs.ncs_model_details
   _item_description.description  
;              Special aspects of the manner in which noncrystallographic
               restraints were applied to atomic parameters in the domain
               specified by _refine_ls_restr_ncs.dom_id and equivalent
               atomic parameters in the domains against which it was restrained.
;

   #
   _item.name            "_refine_ls_restr_ncs.ncs_model_details"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__refine_ls_restr_ncs.rms_dev_B_iso
   _item_description.description  
;              The root-mean-square deviation in equivalent isotropic
               displacement parameters in the domain specified by
               _refine_ls_restr_ncs.dom_id
               and in the domains against which it was restrained.
;

   #
   _item.name            "_refine_ls_restr_ncs.rms_dev_B_iso"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__refine_ls_restr_ncs.rms_dev_position
   _item_description.description  
;              The root-mean-square deviation in equivalent atom positions in
               the domain specified by _refine_ls_restr_ncs.dom_id and in the
               domains against which it was restrained.
;

   #
   _item.name            "_refine_ls_restr_ncs.rms_dev_position"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_description.name         "_refine_ls_restr_ncs.rms_dev_position"
   _pdbx_item_description.description  "The root-mean-square deviation in equivalent atom positions in the specified domain"
   #
save_
#
save__refine_ls_restr_ncs.weight_B_iso
   _item_description.description  
;              The value of the weighting coefficient used in
               noncrystallographic symmetry restraint of isotropic displacement
               parameters in  the domain specified by
               _refine_ls_restr_ncs.dom_id to equivalent isotropic
               displacement parameters in the domains against
               which it was restrained.
;

   #
   _item.name            "_refine_ls_restr_ncs.weight_B_iso"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_restr_ncs.weight_position
   _item_description.description  
;              The value of the weighting coefficient used in
               noncrystallographic symmetry restraint of atom positions in the
               domain specified by _refine_ls_restr_ncs.dom_id to equivalent
               atom positions in the domains against which it was restrained.
;

   #
   _item.name            "_refine_ls_restr_ncs.weight_position"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save_refine_ls_restr_type
   _category.description     
;              Data items in the REFINE_LS_RESTR_TYPE category record details
               about the restraint types used in the least-squares refinement.
;

   _category.id              refine_ls_restr_type
   _category.mandatory_code  no
   #
   _category_key.name  "_refine_ls_restr_type.type"
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 - based on RESTRAIN refinement for the CCP4 test data set
                toxd.
;

   _category_examples.case    
;
loop_
_refine_ls_restr.type
_refine_ls_restr.number
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
 'RESTRAIN_Distances < 2.12'              509     0.005 0.022
 'RESTRAIN_Distances 2.12 < D < 2.625'    671     0.016 0.037
 'RESTRAIN_Distances > 2.625'             39      0.034 0.043
 'RESTRAIN_Peptide Planes'                59      0.002 0.010
 'RESTRAIN_Ring and other planes'         26      0.014 0.010
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'
                                             212     0.106     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'
                                             288     0.101     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'
                                             6       0.077     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'
                                             10      0.114     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'
                                             215     0.119     .
 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'
                                             461     0.106     .

loop_
_refine_ls_restr_type.type
_refine_ls_restr_type.distance_cutoff_low
_refine_ls_restr_type.distance_cutoff_high
 'RESTRAIN_Distances < 2.12'                    .     2.12
 'RESTRAIN_Distances 2.12 < D < 2.625'          2.12  2.625
 'RESTRAIN_Distances > 2.625'                   2.625 .
 'RESTRAIN_Peptide Planes'                      .     .
 'RESTRAIN_Ring and other planes'               .     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'
                                                   1.2   1.4
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'
                                                   1.4   1.6
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'
                                                   1.8   2.0
 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'
                                                   2.0   2.2
 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'
                                                   2.2   2.4
 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'
                                                   2.4   .
;

   #
save_
#
save__refine_ls_restr_type.distance_cutoff_high
   _item_description.description  
;              The upper limit in angstroms of the distance range applied to
               the current restraint type.
;

   #
   _item.name            "_refine_ls_restr_type.distance_cutoff_high"
   _item.category_id     refine_ls_restr_type
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine_ls_restr_type.distance_cutoff_low
   _item_description.description  
;              The lower limit in angstroms of the distance range applied to
               the current restraint type.
;

   #
   _item.name            "_refine_ls_restr_type.distance_cutoff_low"
   _item.category_id     refine_ls_restr_type
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refine_ls_restr_type.type
   _item_description.description  
;              This data item is a pointer to _refine_ls_restr.type in the
               REFINE_LS_RESTR category.
;

   #
   _item.name            "_refine_ls_restr_type.type"
   _item.category_id     refine_ls_restr_type
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save_refine_ls_shell
   _category.description     
;              Data items in the REFINE_LS_SHELL category record details about
               the results of the least-squares refinement broken down into
               shells of resolution.
;

   _category.id              refine_ls_shell
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refine_ls_shell.d_res_high"  
     "_refine_ls_shell.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _refine_ls_shell.pdbx_refine_id
    _refine_ls_shell.d_res_low
    _refine_ls_shell.d_res_high
    _refine_ls_shell.number_reflns_obs
    _refine_ls_shell.R_factor_obs
   'X-RAY DIFFRACTION'   8.00   4.51   1226   0.196
   'X-RAY DIFFRACTION'   4.51   3.48   1679   0.146
   'X-RAY DIFFRACTION'   3.48   2.94   2014   0.160
   'X-RAY DIFFRACTION'   2.94   2.59   2147   0.182
   'X-RAY DIFFRACTION'   2.59   2.34   2127   0.193
   'X-RAY DIFFRACTION'   2.34   2.15   2061   0.203
   'X-RAY DIFFRACTION'   2.15   2.00   1647   0.188
;

   #
save_
#
save__refine_ls_shell.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _refine_ls_shell.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_refine_ls_shell.pdbx_refine_id"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_refine_ls_shell.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
save_
#
save__refine_ls_shell.d_res_high
   _item_description.description  
;              The lowest value for the interplanar spacings for the
               reflection data in this shell. This is called
               the highest resolution.
;

   #
   _item.name            "_refine_ls_shell.d_res_high"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item.name            "_refine_ls_shell.d_res_high"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_ls_shell.d_res_high"
   _pdbx_item_description.description  "Within the indicated shell, The smaller value for the interplanar spacings, in angstroms."
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.d_res_high"  0.5  0.5  
     "_refine_ls_shell.d_res_high"  0.5    8  
     "_refine_ls_shell.d_res_high"    8    8  
   #
save_
#
save__refine_ls_shell.d_res_low
   _item_description.description  
;              The highest value for the interplanar spacings for the
               reflection data in this shell. This is called the lowest
               resolution.
;

   #
   _item.name            "_refine_ls_shell.d_res_low"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item.name            "_refine_ls_shell.d_res_low"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_ls_shell.d_res_low"
   _pdbx_item_description.description  "Within the indicated shell, The larger value for the interplanar spacings, in angstroms."
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.d_res_low"  0.5  0.5  
     "_refine_ls_shell.d_res_low"  0.5   10  
     "_refine_ls_shell.d_res_low"   10   10  
   #
save_
#
save__refine_ls_shell.number_reflns_all
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low.
;

   #
   _item.name            "_refine_ls_shell.number_reflns_all"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine_ls_shell.number_reflns_obs
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low and the observation criterion
               established by _reflns.observed_criterion.
;

   #
   _item.name            "_refine_ls_shell.number_reflns_obs"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.number_reflns_obs"      5      5  
     "_refine_ls_shell.number_reflns_obs"      5  20000  
     "_refine_ls_shell.number_reflns_obs"  20000  20000  
   #
save_
#
save__refine_ls_shell.number_reflns_R_free
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the test reflections (i.e. were excluded from the refinement)
               when the refinement included the calculation of a 'free'
               R factor. Details of how reflections were assigned to the
               working and test sets are given in _reflns.R_free_details.
;

   #
   _item.name            "_refine_ls_shell.number_reflns_R_free"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
   _pdbx_item.name            "_refine_ls_shell.number_reflns_R_free"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_ls_shell.number_reflns_R_free"
   _pdbx_item_description.description  "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, and that were used pre-allocated as the cross-validation test reflections before a structure solution process. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.number_reflns_R_free"     1     1  
     "_refine_ls_shell.number_reflns_R_free"     1  2000  
     "_refine_ls_shell.number_reflns_R_free"  2000  2000  
   #
save_
#
save__refine_ls_shell.number_reflns_R_work
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the working reflections (i.e. were included in the
               refinement) when the refinement included the calculation of
               a 'free' R factor. Details of how reflections were assigned
               to the working and test sets are given in _reflns.R_free_details.
;

   #
   _item.name            "_refine_ls_shell.number_reflns_R_work"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item.name            "_refine_ls_shell.number_reflns_R_work"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_ls_shell.number_reflns_R_work"
   _pdbx_item_description.description  "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, used throughout  structural solution and refinement, i.e. the data for R-work calculation."
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.number_reflns_R_work"      5      5  
     "_refine_ls_shell.number_reflns_R_work"      5  20000  
     "_refine_ls_shell.number_reflns_R_work"  20000  20000  
   #
save_
#
save__refine_ls_shell.percent_reflns_obs
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low and the observation criterion
               established by _reflns.observed_criterion, expressed as a
               percentage of the number of geometrically observable
               reflections that satisfy the resolution limits.
;

   #
   _item.name            "_refine_ls_shell.percent_reflns_obs"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_refine_ls_shell.percent_reflns_obs"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_ls_shell.percent_reflns_obs"
   _pdbx_item_description.description  "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, expressed as a percentage of the  number of geometrically observable reflections that satisfy the resolution limits."
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.percent_reflns_obs"   20   20  
     "_refine_ls_shell.percent_reflns_obs"   20  100  
     "_refine_ls_shell.percent_reflns_obs"  100  100  
   #
save_
#
save__refine_ls_shell.percent_reflns_R_free
   _item_description.description  
;              The number of reflections that satisfy the resolution limits
               established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the test reflections (i.e. were excluded from the refinement)
               when the refinement included the calculation of a 'free'
               R factor, expressed as a percentage of the number of
               geometrically observable reflections that satisfy the
               reflection limits.
;

   #
   _item.name            "_refine_ls_shell.percent_reflns_R_free"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_refine_ls_shell.percent_reflns_R_free"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_ls_shell.percent_reflns_R_free"
   _pdbx_item_description.description  "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, and that were used pre-allocated as the cross-validation test reflections before a structure solution process. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor. In percentage to the overall reflections used for refinement."
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.percent_reflns_R_free"   1   1  
     "_refine_ls_shell.percent_reflns_R_free"   1  12  
     "_refine_ls_shell.percent_reflns_R_free"  12  12  
   #
save_
#
save__refine_ls_shell.R_factor_all
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_ls_shell.R_factor_all"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine_ls_shell.wR_factor_all"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.R_factor_obs
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low and the observation criterion
               established by _reflns.observed_criterion.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_ls_shell.R_factor_obs"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine_ls_shell.wR_factor_obs"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.R_factor_R_free_error
   _item_description.description  
;              The estimated error in _refine_ls_shell.R_factor_R_free.
               The method used to estimate the error is described in the
               item _refine.ls_R_factor_R_free_error_details.
;

   #
   _item.name            "_refine_ls_shell.R_factor_R_free_error"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refine_ls_shell.R_factor_R_free"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_refine_ls_shell.R_factor_R_free_error"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_ls_shell.R_factor_R_free_error"
   _pdbx_item_description.description  "Within the indicated shell, the estimated error of R-free"
   #
save_
#
save__refine_ls_shell.R_factor_R_work
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the working reflections (i.e. were included in the
               refinement) when the refinement included the calculation of
               a 'free' R factor. Details of how reflections were assigned
               to the working and test sets are given in _reflns.R_free_details.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_ls_shell.R_factor_R_work"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine_ls_shell.wR_factor_R_work"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_refine_ls_shell.R_factor_R_work"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_ls_shell.R_factor_R_work"
   _pdbx_item_description.description  "Within the indicated shell,  Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on working data, i.e. the data used in calculating the structural model throughout the structure solution and refinement process"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.R_factor_R_work"   0.1   0.1  
     "_refine_ls_shell.R_factor_R_work"   0.1  0.35  
     "_refine_ls_shell.R_factor_R_work"  0.35  0.35  
     "_refine_ls_shell.R_factor_R_work"     0     0  
     "_refine_ls_shell.R_factor_R_work"     0     1  
     "_refine_ls_shell.R_factor_R_work"     1     1  
   #
save_
#
save__refine_ls_shell.redundancy_reflns_all
   _item_description.description  
;              The ratio of the total number of observations of the reflections
               that satisfy the resolution limits established by
               _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low
               to the number of crystallographically unique reflections that
               satisfy the same limits.
;

   #
   _item.name            "_refine_ls_shell.redundancy_reflns_all"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.redundancy_reflns_obs
   _item_description.description  
;              The ratio of the total number of observations of the
               reflections that satisfy the resolution limits established by
               _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and
               the observation criterion established by
               _reflns.observed_criterion to the number of crystallographically
               unique reflections that satisfy the same limits.
;

   #
   _item.name            "_refine_ls_shell.redundancy_reflns_obs"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.wR_factor_all
   _item_description.description  
;              Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine_ls_shell.d_res_high
               and _refine_ls_shell.d_res_low.

                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               wR = ( ---------------------------- )
                    (        sum|w Y~obs~^2^|      )

               Y~obs~  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y~calc~ = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_ls_shell.wR_factor_all"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine_ls_shell.R_factor_all"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.wR_factor_obs
   _item_description.description  
;              Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine_ls_shell.d_res_high
               and _refine_ls_shell.d_res_low and the observation criterion
               established by _reflns.observed_criterion.

                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               wR = ( ---------------------------- )
                    (        sum|w Y~obs~^2^|      )

               Y~obs~  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y~calc~ = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_ls_shell.wR_factor_obs"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine_ls_shell.R_factor_obs"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.wR_factor_R_free
   _item_description.description  
;              Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine_ls_shell.d_res_high
               and _refine_ls_shell.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the test reflections (i.e. were excluded from the refinement)
               when the refinement included the calculation of a 'free'
               R factor. Details of how reflections were assigned to the
               working and test sets are given in _reflns.R_free_details.

                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               wR = ( ---------------------------- )
                    (        sum|w Y~obs~^2^|      )

               Y~obs~  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y~calc~ = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_ls_shell.wR_factor_R_free"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine_ls_shell.R_factor_R_free"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.wR_factor_R_work
   _item_description.description  
;              Weighted residual factor wR for reflections that satisfy the
               resolution limits established by _refine_ls_shell.d_res_high
               and _refine_ls_shell.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were used
               as the working reflections (i.e. were included in the
               refinement) when the refinement included the calculation of
               a 'free' R factor. Details of how reflections were assigned
               to the working and test sets are given in _reflns.R_free_details.

                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
               wR = ( ---------------------------- )
                    (        sum|w Y~obs~^2^|      )

               Y~obs~  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y~calc~ = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_ls_shell.wR_factor_R_work"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_refine_ls_shell.R_factor_R_work"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.pdbx_R_complete
   _item_description.description  
;              The crystallographic reliability index Rcomplete for
	       reflections that satisfy the resolution limits
	       established by _refine_ls_shell.d_res_high and
	       _refine_ls_shell.d_res_low and the observation limit
	       established by _reflns.observed_criterion

               Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003
;

   #
   _item.name            "_refine_ls_shell.pdbx_R_complete"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_refine_ls_shell.pdbx_R_complete"
   _pdbx_item_description.description  "Crystallographic reliability index Rcomplete"
   #
save_
#
save__refine_ls_shell.correlation_coeff_Fo_to_Fc
   _item_description.description  
;              The correlation coefficient between the observed and
               calculated structure factors for reflections that satisfy the
               resolution limits established by _refine_ls_shell.d_res_high
               and _refine_ls_shell.d_res_low included in the refinement.

               The correlation coefficient is scale-independent and gives
               an idea of the quality of the refined model.

                            sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>)
  R~corr~ = ------------------------------------------------------------
            SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^}

               Fo = observed structure factors
               Fc = calculated structure factors
               <>   denotes average value

               summation is over reflections included in the refinement
;

   #
   _item.name            "_refine_ls_shell.correlation_coeff_Fo_to_Fc"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc"  0.8  0.8  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc"  0.8    1  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc"    1    1  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc"    0    0  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc"    0    1  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc"    1    1  
   #
save_
#
save__refine_ls_shell.correlation_coeff_Fo_to_Fc_free
   _item_description.description  
;              The correlation coefficient between the observed and
               calculated structure factors for reflections
	       that satisfy the resolution limits established
	       by _refine_ls_shell.d_res_high and
	       _refine_ls_shell.d_res_low not included in the
	       refinement (free reflections).

                The correlation coefficient is scale-independent and gives
                an idea of the quality of the refined model.

                            sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>)
  R~corr~ = ------------------------------------------------------------
            SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^}

                Fo  = observed structure factors
                Fc  = calculated structure factors
                <>    denotes average value

                summation is over reflections not included
                in the refinement (free reflections)
;

   #
   _item.name            "_refine_ls_shell.correlation_coeff_Fo_to_Fc_free"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc_free"  0.8  0.8  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc_free"  0.8    1  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc_free"    1    1  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc_free"    0    0  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc_free"    0    1  
     "_refine_ls_shell.correlation_coeff_Fo_to_Fc_free"    1    1  
   #
save_
#
save__refine_ls_shell.correlation_coeff_I_to_Fcsqd_work
   _item_description.description  
;              The Pearson correlation coefficient between the observed (merged)
               intensities and the intensities calculated from a model for reflections
               included in the refinement (work reflections).

               The correlation coefficient is scale-independent and gives
               an idea of the quality of the refined model.

                                <Io Ic> - <Io> <Ic>
           Corr = ----------------------------------------------
                    SQRT{<Io^2^>-<Io>^2^} SQRT{<Ic^2^>-<Ic>^2^}

             Io = observed intensities
             Ic = |Fc|^2^ = calculated intensities
             <> denotes the average value, where the average is taken over
                the reflections included in the refinement (work reflections)
;

   #
   _item.name            "_refine_ls_shell.correlation_coeff_I_to_Fcsqd_work"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      1.0   1.0  
      1.0  -1.0  
     -1.0  -1.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.correlation_coeff_I_to_Fcsqd_work"  0.5  0.5  
     "_refine_ls_shell.correlation_coeff_I_to_Fcsqd_work"  0,5  1.0  
     "_refine_ls_shell.correlation_coeff_I_to_Fcsqd_work"  1.0  1.0  
   #
save_
#
save__refine_ls_shell.correlation_coeff_I_to_Fcsqd_free
   _item_description.description  
;              The Pearson correlation coefficient between the observed (merged)
               intensities and the intensities calculated from a model for reflections
               not included in the refinement (free reflections).

               The correlation coefficient is scale-independent and gives
               an idea of the quality of the refined model.

                                <Io Ic> - <Io> <Ic>
           Corr = ----------------------------------------------
                    SQRT{<Io^2^>-<Io>^2^} SQRT{<Ic^2^>-<Ic>^2^}

             Io = observed intensities
             Ic = |Fc|^2^ = calculated intensities
             <> denotes the average value, where the average is taken over
                the reflections not included in the refinement (free reflections)
;

   #
   _item.name            "_refine_ls_shell.correlation_coeff_I_to_Fcsqd_free"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      1.0   1.0  
      1.0  -1.0  
     -1.0  -1.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.correlation_coeff_I_to_Fcsqd_free"  0.5  0.5  
     "_refine_ls_shell.correlation_coeff_I_to_Fcsqd_free"  0,5  1.0  
     "_refine_ls_shell.correlation_coeff_I_to_Fcsqd_free"  1.0  1.0  
   #
save_
#
save_refine_occupancy
   _category.description     
;              Data items in the REFINE_OCCUPANCY category record details
               about the treatment of atom occupancies during refinement.
;

   _category.id              refine_occupancy
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refine_occupancy.class"  
     "_refine_occupancy.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _refine_occupancy.pdbx_refine_id
    _refine_occupancy.class
    _refine_occupancy.treatment
    _refine_occupancy.value
    _refine_occupancy.details
     'X-RAY DIFFRACTION'  'protein'                  fix  1.00  .
     'X-RAY DIFFRACTION'  'solvent'                  fix  1.00  .
     'X-RAY DIFFRACTION'  'inhibitor orientation 1'  fix  0.65  .
     'X-RAY DIFFRACTION'  'inhibitor orientation 2'  fix  0.35
    ; The inhibitor binds to the enzyme in two alternative
      conformations. The occupancy of each conformation was
      adjusted so as to result in approximately equal mean
      thermal factors for the atoms in each conformation.
    ;
;

   #
save_
#
save__refine_occupancy.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _refine_occupancy.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_refine_occupancy.pdbx_refine_id"
   _item.category_id     refine_occupancy
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_refine_occupancy.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
save_
#
save__refine_occupancy.class
   _item_description.description  "              The class of atoms treated similarly for occupancy refinement."
   #
   _item.name            "_refine_occupancy.class"
   _item.category_id     refine_occupancy
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     all  
     protein  
     solvent  
     "sugar-phosphate backbone"  
   #
save_
#
save__refine_occupancy.details
   _item_description.description  
;              A description of special aspects of the occupancy refinement for
               a class of atoms described in _refine_occupancy.class.
;

   #
   _item.name            "_refine_occupancy.details"
   _item.category_id     refine_occupancy
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The inhibitor binds to the enzyme in two
                                  alternative conformations. The occupancy of
                                  each conformation was adjusted so as to result
                                  in approximately equal mean thermal factors
                                  for the atoms in each conformation.
;

   #
save_
#
save__refine_occupancy.treatment
   _item_description.description  
;              The treatment of occupancies for a class of atoms
               described in _refine_occupancy.class.
;

   #
   _item.name            "_refine_occupancy.treatment"
   _item.category_id     refine_occupancy
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     fix  fixed    
     ref  refined  
   #
save_
#
save__refine_occupancy.value
   _item_description.description  
;              The value of occupancy assigned to a class of atoms defined in
               _refine_occupancy.class. Meaningful only for atoms with fixed
               occupancy.
;

   #
   _item.name            "_refine_occupancy.value"
   _item.category_id     refine_occupancy
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_examples.case
      1.0  
     0.41  
   #
save_
#
save_refln
   _category.description     
;              Data items in the REFLN category record details about the
               reflection data used to determine the ATOM_SITE data items.

               The REFLN data items refer to individual reflections and must
               be included in looped lists.

               The REFLNS data items specify the parameters that apply to all
               reflections. The REFLNS data items are not looped.
;

   _category.id              refln
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refln.index_h"  
     "_refln.index_k"  
     "_refln.index_l"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refln_group      
   #
   _category_examples.detail  
;
    Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov
                [Acta Cryst. (1993), C49, 1352-1354].
;

   _category_examples.case    
;
    loop_
    _refln.index_h
    _refln.index_k
    _refln.index_l
    _refln.F_squared_calc
    _refln.F_squared_meas
    _refln.F_squared_sigma
    _refln.status
       2   0   0       85.57       58.90      1.45 o
       3   0   0    15718.18    15631.06     30.40 o
       4   0   0    55613.11    49840.09     61.86 o
       5   0   0      246.85      241.86     10.02 o
       6   0   0       82.16       69.97      1.93 o
       7   0   0     1133.62      947.79     11.78 o
       8   0   0     2558.04     2453.33     20.44 o
       9   0   0      283.88      393.66      7.79 o
      10   0   0      283.70      171.98      4.26 o
;

   #
save_
#
save__refln.A_calc
   _item_description.description  
;              The calculated value of structure-factor component A in
               electrons.

               A = |F|cos(phase)
;

   #
   _item.name            "_refln.A_calc"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_A_calc"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_refln.A_calc_au"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  electrons
   #
save_
#
save__refln.A_calc_au
   _item_description.description  
;              The calculated value of structure-factor component A in
               arbitrary units.

               A = |F|cos(phase)
;

   #
   _item.name            "_refln.A_calc_au"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refln.A_calc"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__refln.A_meas
   _item_description.description  
;              The measured value of structure-factor component A in electrons.

               A = |F|cos(phase)
;

   #
   _item.name            "_refln.A_meas"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_A_meas"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_refln.A_meas_au"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  electrons
   #
save_
#
save__refln.A_meas_au
   _item_description.description  
;              The measured value of structure-factor component A in
               arbitrary units.

               A = |F|cos(phase)
;

   #
   _item.name            "_refln.A_meas_au"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refln.A_meas"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__refln.B_calc
   _item_description.description  
;              The calculated value of structure-factor component B in
               electrons.

               B = |F|sin(phase)
;

   #
   _item.name            "_refln.B_calc"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_B_calc"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_refln.B_calc_au"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  electrons
   #
save_
#
save__refln.B_calc_au
   _item_description.description  
;              The calculated value of structure-factor component B in
               arbitrary units.

               B = |F|sin(phase)
;

   #
   _item.name            "_refln.B_calc_au"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refln.B_calc"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__refln.B_meas
   _item_description.description  
;              The measured value of structure-factor component B in electrons.

               B = |F|sin(phase)
;

   #
   _item.name            "_refln.B_meas"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_B_meas"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_refln.B_meas_au"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  electrons
   #
save_
#
save__refln.B_meas_au
   _item_description.description  
;              The measured value of structure-factor component B in
               arbitrary units.

               B = |F|sin(phase)
;

   #
   _item.name            "_refln.B_meas_au"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refln.B_meas"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__refln.crystal_id
   _item_description.description  
;              This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;

   #
   _item.name            "_refln.crystal_id"
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_crystal_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__refln.F_calc
   _item_description.description  "              The calculated value of the structure factor in electrons."
   #
   _item.name            "_refln.F_calc"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_F_calc"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_related.related_name   "_refln.F_calc_au"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  electrons
   #
save_
#
save__refln.F_calc_au
   _item_description.description  
;              The calculated value of the structure factor in arbitrary
               units.
;

   #
   _item.name            "_refln.F_calc_au"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refln.F_calc"
   _item_related.function_code  conversion_arbitrary
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__refln.F_meas
   _item_description.description  "              The measured value of the structure factor in electrons."
   #
   _item.name            "_refln.F_meas"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_F_meas"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_refln.F_meas_sigma"  associated_esd        
     "_refln.F_meas_au"     conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  electrons
   #
save_
#
save__refln.F_meas_au
   _item_description.description  "              The measured value of the structure factor in arbitrary units."
   #
   _item.name            "_refln.F_meas_au"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_refln.F_meas_sigma_au"  associated_esd        
     "_refln.F_meas"           conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  arbitrary
   #
save_
#
save__refln.F_meas_sigma
   _item_description.description  
;              The standard uncertainty (estimated standard deviation) of
               _refln.F_meas in electrons.
;

   #
   _item.name            "_refln.F_meas_sigma"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_F_sigma"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_refln.F_meas"           associated_value      
     "_refln.F_meas_sigma_au"  conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_units.code  electrons
   #
save_
#
save__refln.F_meas_sigma_au
   _item_description.description  
;              The standard uncertainty (estimated standard deviation) of
               _refln.F_meas_au in arbitrary units.
;

   #
   _item.name            "_refln.F_meas_sigma_au"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_refln.F_meas_au"     associated_value      
     "_refln.F_meas_sigma"  conversion_arbitrary  
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__refln.F_squared_calc
   _item_description.description  
;              The calculated value of the squared structure factor in
               electrons squared.
;

   #
   _item.name            "_refln.F_squared_calc"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_F_squared_calc"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  electrons_squared
   #
save_
#
save__refln.F_squared_meas
   _item_description.description  
;              The measured value of the squared structure factor in electrons
               squared.
;

   #
   _item.name            "_refln.F_squared_meas"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_F_squared_meas"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  electrons_squared
   #
save_
#
save__refln.F_squared_sigma
   _item_description.description  
;              The standard uncertainty (derived from measurement) of the
               squared structure factor in electrons squared.
;

   #
   _item.name            "_refln.F_squared_sigma"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_F_squared_sigma"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  electrons_squared
   #
save_
#
save__refln.fom
   _item_description.description  
;              The figure of merit m for this reflection.

                   int P~alpha~ exp(i*alpha) dalpha
               m = --------------------------------
                         int P~alpha~ dalpha

               P~a~ = the probability that the phase angle a is correct

               int is taken over the range alpha = 0 to 2 pi.
;

   #
   _item.name            "_refln.fom"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__refln.index_h
   _item_description.description  
;              Miller index h of the reflection. The values of the Miller
               indices in the REFLN category must correspond to the cell
               defined by cell lengths and cell angles in the CELL category.
;

   #
   _item.name            "_refln.index_h"
   _item.category_id     refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_refln_index_h"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_refln.index_k"  
     "_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__refln.index_k
   _item_description.description  
;              Miller index k of the reflection. The values of the Miller
               indices in the REFLN category must correspond to the cell
               defined by cell lengths and cell angles in the CELL category.
;

   #
   _item.name            "_refln.index_k"
   _item.category_id     refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_refln_index_k"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_refln.index_h"  
     "_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__refln.index_l
   _item_description.description  
;              Miller index l of the reflection. The values of the Miller
               indices in the REFLN category must correspond to the cell
               defined by cell lengths and cell angles in the CELL category.
;

   #
   _item.name            "_refln.index_l"
   _item.category_id     refln
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_refln_index_l"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_dependent.dependent_name
     "_refln.index_h"  
     "_refln.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__refln.intensity_calc
   _item_description.description  
;              The calculated value of the intensity in the same units as
               _refln.intensity_meas.
;

   #
   _item.name            "_refln.intensity_calc"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_intensity_calc"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
save_
#
save__refln.intensity_meas
   _item_description.description  "              The measured value of the intensity."
   #
   _item.name            "_refln.intensity_meas"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_intensity_meas"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
save_
#
save__refln.intensity_sigma
   _item_description.description  
;              The standard uncertainty (derived from measurement) of the
               intensity in the same units as _refln.intensity_meas.
;

   #
   _item.name            "_refln.intensity_sigma"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_intensity_sigma"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
save_
#
save__refln.status
   _item_description.description  
;              Classification of a reflection so as to indicate its status with
               respect to inclusion in the refinement and the calculation of
               R factors.
;

   #
   _item.name            "_refln.status"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_observed_status"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     o  
;                                     satisfies _refine.ls_d_res_high,
                                      satisfies _refine.ls_d_res_low,
                                      observed by _reflns.observed_criterion,
                                      not flagged as systematically absent,
                                      not flagged as unreliable
;
  
     <  
;                                     satisfies _refine.ls_d_res_high,
                                      satisfies _refine.ls_d_res_low,
                                      unobserved by _reflns.observed_criterion,
                                      not flagged as systematically absent,
                                      not flagged as unreliable
;
  
     -  "systematically absent reflection"  
     x  "unreliable measurement -- not used"  
     h  "does not satisfy _refine.ls_d_res_high"  
     l  "does not satisfy _refine.ls_d_res_low"  
     f  
;                                     satisfies _refine.ls_d_res_high,
                                      satisfies _refine.ls_d_res_low,
                                      observed by _reflns.observed_criterion,
                                      not flagged as systematically absent,
                                      not flagged as unreliable,
                                      excluded from refinement so as to be
                                      included in the calculation of a 'free' R
                                      factor
;
  
   #
save_
#
save__refln.phase_calc
   _item_description.description  "              The calculated structure-factor phase in degrees."
   #
   _item.name            "_refln.phase_calc"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_phase_calc"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__refln.phase_meas
   _item_description.description  "              The measured structure-factor phase in degrees."
   #
   _item.name            "_refln.phase_meas"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_phase_meas"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__refln.refinement_status
   _item_description.description  "              Status of a reflection in the structure-refinement process."
   #
   _item.name            "_refln.refinement_status"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_refinement_status"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_default.value  incl
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     incl  "included in ls process"  
     excl  "excluded from ls process"  
     extn  "excluded due to extinction"  
   #
save_
#
save__refln.scale_group_code
   _item_description.description  
;              This data item is a pointer to _reflns_scale.group_code in the
               REFLNS_SCALE category.
;

   #
   _item.name            "_refln.scale_group_code"
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_scale_group_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save__refln.sint_over_lambda
   _item_description.description  
;              The (sin theta)/lambda value in reciprocal angstroms for this
               reflection.
;

   #
   _item.name            "_refln.sint_over_lambda"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_sint/lambda"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  reciprocal_angstroms
   #
save_
#
save__refln.symmetry_epsilon
   _item_description.description  
;              The symmetry reinforcement factor corresponding to the number of
               times the reflection indices are generated identically from the
               space-group symmetry operations.
;

   #
   _item.name            "_refln.symmetry_epsilon"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_symmetry_epsilon"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     48  48  
     48   1  
      1   1  
   #
   _item_type.code  int
   #
save_
#
save__refln.symmetry_multiplicity
   _item_description.description  
;              The number of symmetry-equivalent reflections. The equivalent
               reflections have the same structure-factor magnitudes because
               of the space-group symmetry and the Friedel relationship.
;

   #
   _item.name            "_refln.symmetry_multiplicity"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_symmetry_multiplicity"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     48  48  
     48   1  
      1   1  
   #
   _item_type.code  int
   #
save_
#
save__refln.wavelength
   _item_description.description  
;              The mean wavelength in angstroms of radiation used to measure
               this reflection. This is an important parameter for data
               collected using energy-dispersive detectors or the Laue
               method.
;

   #
   _item.name            "_refln.wavelength"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_wavelength"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refln.wavelength_id
   _item_description.description  
;              This data item is a pointer to _diffrn_radiation.wavelength_id in
               the DIFFRN_RADIATION category.
;

   #
   _item.name            "_refln.wavelength_id"
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln_wavelength_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
save_
#
save_refln_sys_abs
   _category.description     
;              Data items in the REFLN_SYS_ABS category record details about
               the reflection data that should be systematically absent,
               given the designated space group.
;

   _category.id              refln_sys_abs
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_refln_sys_abs.index_h"  
     "_refln_sys_abs.index_k"  
     "_refln_sys_abs.index_l"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refln_group      
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example.
;

   _category_examples.case    
;
    loop_
    _refln_sys_abs.index_h
    _refln_sys_abs.index_k
    _refln_sys_abs.index_l
    _refln_sys_abs.I
    _refln_sys_abs.sigmaI
    _refln_sys_abs.I_over_sigmaI
     0  3  0   28.32  22.95  1.23
     0  5  0   14.11  16.38  0.86
     0  7  0  114.81  20.22  5.67
     0  9  0   32.99  24.51  1.35
;

   #
save_
#
save__refln_sys_abs.I
   _item_description.description  "              The measured value of the intensity in arbitrary units."
   #
   _item.name            "_refln_sys_abs.I"
   _item.category_id     refln_sys_abs
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refln_sys_abs.sigmaI"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  arbitrary
   #
save_
#
save__refln_sys_abs.I_over_sigmaI
   _item_description.description  
;              The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI.  Used
               to evaluate whether a reflection that should be systematically
               absent according to the designated space group is in fact
               absent.
;

   #
   _item.name            "_refln_sys_abs.I_over_sigmaI"
   _item.category_id     refln_sys_abs
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln_sys_abs.index_h
   _item_description.description  
;              Miller index h of the reflection. The values of the Miller
               indices in the REFLN_SYS_ABS category must correspond to
               the cell defined by cell lengths and cell angles in the CELL
               category.
;

   #
   _item.name            "_refln_sys_abs.index_h"
   _item.category_id     refln_sys_abs
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_refln_sys_abs.index_k"  
     "_refln_sys_abs.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__refln_sys_abs.index_k
   _item_description.description  
;              Miller index k of the reflection. The values of the Miller
               indices in the REFLN_SYS_ABS category must correspond to the
               cell defined by cell lengths and cell angles in the CELL
               category.
;

   #
   _item.name            "_refln_sys_abs.index_k"
   _item.category_id     refln_sys_abs
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_refln_sys_abs.index_h"  
     "_refln_sys_abs.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__refln_sys_abs.index_l
   _item_description.description  
;              Miller index l of the reflection. The values of the Miller
               indices in the REFLN_SYS_ABS category must correspond to the
               cell defined by cell lengths and cell angles in the CELL
               category.
;

   #
   _item.name            "_refln_sys_abs.index_l"
   _item.category_id     refln_sys_abs
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_refln_sys_abs.index_h"  
     "_refln_sys_abs.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__refln_sys_abs.sigmaI
   _item_description.description  
;              The standard uncertainty (estimated standard deviation) of
               _refln_sys_abs.I in arbitrary units.
;

   #
   _item.name            "_refln_sys_abs.sigmaI"
   _item.category_id     refln_sys_abs
   _item.mandatory_code  no
   #
   _item_related.related_name   "_refln_sys_abs.I"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save_reflns
   _category.description     
;              Data items in the REFLNS category record details about the
               reflection data used to determine the ATOM_SITE data items.

               The REFLN data items refer to individual reflections and must
               be included in looped lists.

               The REFLNS data items specify the parameters that apply to all
               reflections. The REFLNS data items are not looped.
;

   _category.id              reflns
   _category.mandatory_code  no
   #
   _category_key.name  "_reflns.pdbx_ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     refln_group      
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;
  
;
    _reflns.pdbx_ordinal                   1
    _reflns.pdbx_diffrn_id                 1
    _reflns.entry_id                       '5HVP'
    _reflns.data_reduction_method
    ; Xengen program scalei. Anomalous pairs were merged. Scaling
      proceeded in several passes, beginning with 1-parameter
      fit and ending with 3-parameter fit.
    ;
    _reflns.data_reduction_details
    ; Merging and scaling based on only those reflections
      with I > \s(I).
    ;

    _reflns.d_resolution_high              2.00
    _reflns.d_resolution_low               8.00

    _reflns.limit_h_max                    22
    _reflns.limit_h_min                    0
    _reflns.limit_k_max                    46
    _reflns.limit_k_min                    0
    _reflns.limit_l_max                    57
    _reflns.limit_l_min                    0

    _reflns.number_obs                     7228
    _reflns.observed_criterion             '> 1 \s(I)'
    _reflns.details                        none
;
  
     
;
    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
                 [Acta Cryst. (1991), C47, 2276-2277].
;
  
;
    _reflns.pdbx_ordinal               1
    _reflns.pdbx_diffrn_id             1
    _reflns.entry_id                   '1TOZ'
    _reflns.limit_h_min                0
    _reflns.limit_h_max                6
    _reflns.limit_k_min                0
    _reflns.limit_k_max                17
    _reflns.limit_l_min                0
    _reflns.limit_l_max                22
    _reflns.number_all                 1592
    _reflns.number_obs                 1408
    _reflns.observed_criterion         F_>_6.0_\s(F)
    _reflns.d_resolution_high          0.8733
    _reflns.d_resolution_low           11.9202
;
  
   #
save_
#
save__reflns.B_iso_Wilson_estimate
   _item_description.description  
;              The value of the overall isotropic displacement parameter
               estimated from the slope of the Wilson plot.
;

   #
   _item.name            "_reflns.B_iso_Wilson_estimate"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _pdbx_item_description.name         "_reflns.B_iso_Wilson_estimate"
   _pdbx_item_description.description  "The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.B_iso_Wilson_estimate"   5   5  
     "_reflns.B_iso_Wilson_estimate"   5  80  
     "_reflns.B_iso_Wilson_estimate"  80  80  
   #
save_
#
save__reflns.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_reflns.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__reflns.data_reduction_details
   _item_description.description  
;              A description of special aspects of the data-reduction
               procedures.
;

   #
   _item.name            "_reflns.data_reduction_details"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Merging and scaling based on only those
                                  reflections with I > sig(I).
;

   #
save_
#
save__reflns.data_reduction_method
   _item_description.description  
;              The method used for data reduction.

               Note that this is not the computer program used, which is
               described in the SOFTWARE category, but the method
               itself.

               This data item should be used to describe significant
               methodological options used within the data-reduction programs.
;

   #
   _item.name            "_reflns.data_reduction_method"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Profile fitting by method of Kabsch (1987).
                                  Scaling used spherical harmonic coefficients.
;

   #
save_
#
save__reflns.d_resolution_high
   _item_description.description  
;              The smallest value in angstroms for the interplanar spacings
               for the reflection data. This is called the highest resolution.
;

   #
   _item.name            "_reflns.d_resolution_high"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_reflns.d_resolution_high"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_reflns.d_resolution_high"
   _pdbx_item_description.description  "The high resolution limit used for data processing.  The high resolution limit actually used for structure solution or model refinement might be lower than this."
   #
   _item_aliases.alias_name  "_reflns_d_resolution_high"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.d_resolution_high"  0.5  0.5  
     "_reflns.d_resolution_high"  0.5    8  
     "_reflns.d_resolution_high"    8    8  
   #
save_
#
save__reflns.d_resolution_low
   _item_description.description  
;              The largest value in angstroms for the interplanar spacings
               for the reflection data. This is called the lowest resolution.
;

   #
   _item.name            "_reflns.d_resolution_low"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_d_resolution_low"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item.name            "_reflns.d_resolution_low"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_reflns.d_resolution_low"
   _pdbx_item_description.description  'The low resolution limit used for data processing.  The low resolution limit actually used for structure solution or model refinement might be higher than this."'
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.d_resolution_low"    5    5  
     "_reflns.d_resolution_low"    5  200  
     "_reflns.d_resolution_low"  200  200  
   #
save_
#
save__reflns.details
   _item_description.description  
;              A description of reflection data not covered by other data
               names. This should include details of the Friedel pairs.
;

   #
   _item.name            "_reflns.details"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_special_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  text
   #
save_
#
save__reflns.limit_h_max
   _item_description.description  
;              Maximum value of the Miller index h for the reflection data. This
               need not have the same value as _diffrn_reflns.limit_h_max.
;

   #
   _item.name            "_reflns.limit_h_max"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_limit_h_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__reflns.limit_h_min
   _item_description.description  
;              Minimum value of the Miller index h for the reflection data. This
               need not have the same value as _diffrn_reflns.limit_h_min.
;

   #
   _item.name            "_reflns.limit_h_min"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_limit_h_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__reflns.limit_k_max
   _item_description.description  
;              Maximum value of the Miller index k for the reflection data. This
               need not have the same value as _diffrn_reflns.limit_k_max.
;

   #
   _item.name            "_reflns.limit_k_max"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_limit_k_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__reflns.limit_k_min
   _item_description.description  
;              Minimum value of the Miller index k for the reflection data. This
               need not have the same value as _diffrn_reflns.limit_k_min.
;

   #
   _item.name            "_reflns.limit_k_min"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_limit_k_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__reflns.limit_l_max
   _item_description.description  
;              Maximum value of the Miller index l for the reflection data. This
               need not have the same value as _diffrn_reflns.limit_l_max.
;

   #
   _item.name            "_reflns.limit_l_max"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_limit_l_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__reflns.limit_l_min
   _item_description.description  
;              Minimum value of the Miller index l for the reflection data. This
               need not have the same value as _diffrn_reflns.limit_l_min.
;

   #
   _item.name            "_reflns.limit_l_min"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_limit_l_min"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__reflns.number_all
   _item_description.description  
;              The total number of reflections in the REFLN list (not the
               DIFFRN_REFLN list). This number may contain Friedel-equivalent
               reflections according to the nature of the structure and the
               procedures used. The item _reflns.details describes the
               reflection data.
;

   #
   _item.name            "_reflns.number_all"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_reflns.number_all"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_reflns.number_all"
   _pdbx_item_description.description  "The total number of unique reflections collected after merging"
   #
   _item_aliases.alias_name  "_reflns_number_total"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__reflns.number_obs
   _item_description.description  
;              The number of reflections in the REFLN list (not the DIFFRN_REFLN
               list) classified as observed (see _reflns.observed_criterion).
               This number may contain Friedel-equivalent reflections according
               to the nature of the structure and the procedures used.
;

   #
   _item.name            "_reflns.number_obs"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_number_observed"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
   _pdbx_item.name            "_reflns.number_obs"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_reflns.number_obs"
   _pdbx_item_description.description  "The number of unique reflections collected after using any sigma cutoffs"
   #
save_
#
save__reflns.observed_criterion
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'. This
               criterion is usually expressed in terms of a sigma(I) or
               sigma(F) threshold.
;

   #
   _item.name            "_reflns.observed_criterion"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_observed_criterion"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_reflns.observed_criterion_sigma_F"  alternate  
     "_reflns.observed_criterion_sigma_I"  alternate  
     "_reflns.observed_criterion_I_min"    alternate  
     "_reflns.observed_criterion_I_max"    alternate  
     "_reflns.observed_criterion_F_min"    alternate  
     "_reflns.observed_criterion_F_max"    alternate  
   #
   _item_type.code  text
   #
   _item_examples.case  >2sigma(I)
   #
save_
#
save__reflns.observed_criterion_F_max
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as an upper limit for the value of F.
;

   #
   _item.name            "_reflns.observed_criterion_F_max"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_reflns.observed_criterion"        alternate   
     "_reflns.observed_criterion_I_max"  convention  
   #
   _item_type.code  float
   #
save_
#
save__reflns.observed_criterion_F_min
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as a lower limit for the value of F.
;

   #
   _item.name            "_reflns.observed_criterion_F_min"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_reflns.observed_criterion"        alternate   
     "_reflns.observed_criterion_I_min"  convention  
   #
   _item_type.code  float
   #
save_
#
save__reflns.observed_criterion_I_max
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as an upper limit for the value of I.
;

   #
   _item.name            "_reflns.observed_criterion_I_max"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_reflns.observed_criterion"        alternate   
     "_reflns.observed_criterion_F_max"  convention  
   #
   _item_type.code  float
   #
save_
#
save__reflns.observed_criterion_I_min
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as a lower limit for the value of I.
;

   #
   _item.name            "_reflns.observed_criterion_I_min"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_reflns.observed_criterion"        alternate   
     "_reflns.observed_criterion_F_min"  convention  
   #
   _item_type.code  float
   #
save_
#
save__reflns.observed_criterion_sigma_F
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as a multiple of the value of sigma(F).
;

   #
   _item.name            "_reflns.observed_criterion_sigma_F"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_reflns.observed_criterion_sigma_F"
   _pdbx_item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_reflns.observed_criterion"          alternate   
     "_reflns.observed_criterion_sigma_I"  convention  
   #
   _item_type.code  float
   #
save_
#
save__reflns.observed_criterion_sigma_I
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as a multiple of the value of sigma(I).
;

   #
   _item.name            "_reflns.observed_criterion_sigma_I"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_reflns.observed_criterion_sigma_I"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_reflns.observed_criterion_sigma_I"
   _pdbx_item_description.description  "The sigma cutoff applied to intensities in scaling of data. Xengen and scalepack use -3."
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.observed_criterion_sigma_I"  -3  -3  
     "_reflns.observed_criterion_sigma_I"  -3   4  
     "_reflns.observed_criterion_sigma_I"   4   4  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_reflns.observed_criterion"          alternate   
     "_reflns.observed_criterion_sigma_F"  convention  
   #
   _item_type.code  float
   #
save_
#
save__reflns.percent_possible_obs
   _item_description.description  
;              The percentage of geometrically possible reflections represented
               by reflections that satisfy the resolution limits established
               by _reflns.d_resolution_high and _reflns.d_resolution_low and
               the observation limit established by
               _reflns.observed_criterion.
;

   #
   _item.name            "_reflns.percent_possible_obs"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_reflns.percent_possible_obs"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_reflns.percent_possible_obs"
   _pdbx_item_description.description  "The percent of possible observed reflections collected. Do not incude the % sign"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.percent_possible_obs"  74.5  74.5  
     "_reflns.percent_possible_obs"  74.5   100  
     "_reflns.percent_possible_obs"   100   100  
   #
save_
#
save__reflns.R_free_details
   _item_description.description  
;              A description of the method by which a subset of reflections was
               selected for exclusion from refinement so as to be used in the
               calculation of a 'free' R factor.
;

   #
   _item.name            "_reflns.R_free_details"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The data set was sorted with l varying most
                                  rapidly and h varying least rapidly. Every
                                  10th reflection in this sorted list was
                                  excluded from refinement and included in the
                                  calculation of a 'free' R factor.
;

   #
save_
#
save__reflns.Rmerge_F_all
   _item_description.description  
;              Residual factor Rmerge for all reflections that satisfy the
               resolution limits established by _reflns.d_resolution_high
               and _reflns.d_resolution_low.

                           sum~i~(sum~j~|F~j~ - <F>|)
               Rmerge(F) = --------------------------
                                sum~i~(sum~j~<F>)

               F~j~ = the amplitude of the jth observation of reflection i
               <F>  = the mean of the amplitudes of all observations of
                      reflection i

               sum~i~ is taken over all reflections
               sum~j~ is taken over all observations of each reflection
;

   #
   _item.name            "_reflns.Rmerge_F_all"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__reflns.Rmerge_F_obs
   _item_description.description  
;              Residual factor Rmerge for reflections that satisfy the
               resolution limits established by _reflns.d_resolution_high
               and _reflns.d_resolution_low and the observation limit
               established by _reflns.observed_criterion.

                           sum~i~(sum~j~|F~j~ - <F>|)
               Rmerge(F) = --------------------------
                                sum~i~(sum~j~<F>)

               F~j~ = the amplitude of the jth observation of reflection i
               <F>  = the mean of the amplitudes of all observations of
                      reflection i

               sum~i~ is taken over all reflections
               sum~j~ is taken over all observations of each reflection
;

   #
   _item.name            "_reflns.Rmerge_F_obs"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save_reflns_scale
   _category.description     
;              Data items in the REFLNS_SCALE category record details about
               the structure-factor scales. They are referenced from within
               the REFLN list through _refln.scale_group_code.
;

   _category.id              reflns_scale
   _category.mandatory_code  no
   #
   _category_key.name  "_reflns_scale.group_code"
   #
   loop_
   _category_group.id
     inclusive_group  
     refln_group      
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the collagen-like
                peptide [(POG)4 EKG (POG)5]3.
;

   _category_examples.case    
;
    _reflns_scale.group_code     SG1
    _reflns_scale.meas_F         4.0
;

   #
save_
#
save__reflns_scale.group_code
   _item_description.description  
;              The code identifying a scale _reflns_scale.meas_F,
               _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity.
               These are linked to the REFLN list by the
               _refln.scale_group_code. These codes
               need not correspond to those in the DIFFRN_SCALE list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_reflns_scale.group_code"  reflns_scale  yes  
     "_refln.scale_group_code"   refln         no   
   #
   _item_aliases.alias_name  "_reflns_scale_group_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_linked.child_name   "_refln.scale_group_code"
   _item_linked.parent_name  "_reflns_scale.group_code"
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     1   
     2   
     c1  
     c2  
   #
save_
#
save__reflns_scale.meas_F
   _item_description.description  "              A scale associated with _reflns_scale.group_code."
   #
   _item.name            "_reflns_scale.meas_F"
   _item.category_id     reflns_scale
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_scale_meas_F"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__reflns_scale.meas_F_squared
   _item_description.description  "              A scale associated with _reflns_scale.group_code."
   #
   _item.name            "_reflns_scale.meas_F_squared"
   _item.category_id     reflns_scale
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_scale_meas_F_squared"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__reflns_scale.meas_intensity
   _item_description.description  "              A scale associated with _reflns_scale.group_code."
   #
   _item.name            "_reflns_scale.meas_intensity"
   _item.category_id     reflns_scale
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_scale_meas_intensity"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save_reflns_shell
   _category.description     
;              Data items in the REFLNS_SHELL category record details about
               the reflection data used to determine the ATOM_SITE data items
               broken down into shells of resolution.
;

   _category.id              reflns_shell
   _category.mandatory_code  no
   #
   _category_key.name  "_reflns_shell.pdbx_ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     refln_group      
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _reflns_shell.pdbx_ordinal
    _reflns_shell.d_res_high
    _reflns_shell.d_res_low
    _reflns_shell.meanI_over_sigI_obs
    _reflns_shell.number_measured_obs
    _reflns_shell.number_unique_obs
    _reflns_shell.percent_possible_obs
    _reflns_shell.Rmerge_F_obs
    1    31.38  3.82  69.8  9024  2540  96.8   1.98
    2    3.82  3.03  26.1  7413  2364  95.1   3.85
    3    3.03  2.65  10.5  5640  2123  86.2   6.37
    4    2.65  2.41   6.4  4322  1882  76.8   8.01
    5    2.41  2.23   4.3  3247  1714  70.4   9.86
    6    2.23  2.10   3.1  1140   812  33.3  13.99
;

   #
save_
#
save__reflns_shell.d_res_high
   _item_description.description  
;              The smallest value in angstroms for the interplanar spacings
               for the reflections in this shell. This is called the highest
               resolution.
;

   #
   _item.name            "_reflns_shell.d_res_high"
   _item.category_id     reflns_shell
   _item.mandatory_code  yes
   #
   _pdbx_item.name            "_reflns_shell.d_res_high"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_reflns_shell.d_res_high"
   _pdbx_item_description.description  "For this resolution shell, the high resolution limit processed."
   #
   _item_aliases.alias_name  "_reflns_shell_d_res_high"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.d_res_high"  0.5  0.5  
     "_reflns_shell.d_res_high"  0.5    8  
     "_reflns_shell.d_res_high"    8    8  
   #
save_
#
save__reflns_shell.d_res_low
   _item_description.description  
;              The highest value in angstroms for the interplanar spacings
               for the reflections in this shell. This is called the lowest
               resolution.
;

   #
   _item.name            "_reflns_shell.d_res_low"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_reflns_shell.d_res_low"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_reflns_shell.d_res_low"
   _pdbx_item_description.description  "For this resolution shell, the low resolution limit processed."
   #
   _item_aliases.alias_name  "_reflns_shell_d_res_low"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.d_res_low"  0.5  0.5  
     "_reflns_shell.d_res_low"  0.5   10  
     "_reflns_shell.d_res_low"   10   10  
   #
save_
#
save__reflns_shell.meanI_over_sigI_all
   _item_description.description  
;              The ratio of the mean of the intensities of all reflections
               in this shell to the mean of the standard uncertainties of the
               intensities of all reflections in this shell.
;

   #
   _item.name            "_reflns_shell.meanI_over_sigI_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_meanI_over_sigI_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
save_
#
save__reflns_shell.meanI_over_sigI_obs
   _item_description.description  
;              The ratio of the mean of the intensities of the reflections
               classified as 'observed' (see _reflns.observed_criterion) in
               this shell to the mean of the standard uncertainties of the
               intensities of the 'observed' reflections in this
               shell.
;

   #
   _item.name            "_reflns_shell.meanI_over_sigI_obs"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_reflns_shell.meanI_over_sigI_obs"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_reflns_shell.meanI_over_sigI_obs"
   _pdbx_item_description.description  "For this resolution shell, the average I/sigma(I)"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.meanI_over_sigI_obs"  0.05  0.05  
     "_reflns_shell.meanI_over_sigI_obs"  0.05    20  
     "_reflns_shell.meanI_over_sigI_obs"    20    20  
   #
   _item_aliases.alias_name  "_reflns_shell_meanI_over_sigI_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  float
   #
save_
#
save__reflns_shell.number_measured_all
   _item_description.description  
;              The total number of reflections measured for this
               shell.
;

   #
   _item.name            "_reflns_shell.number_measured_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_number_measured_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__reflns_shell.number_measured_obs
   _item_description.description  
;              The number of reflections classified as 'observed'
               (see _reflns.observed_criterion) for this
               shell.
;

   #
   _item.name            "_reflns_shell.number_measured_obs"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_number_measured_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__reflns_shell.number_possible
   _item_description.description  
;              The number of unique reflections it is possible to measure in
               this shell.
;

   #
   _item.name            "_reflns_shell.number_possible"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_number_possible"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__reflns_shell.number_unique_all
   _item_description.description  
;              The total number of measured reflections which are symmetry-
               unique after merging for this shell.
;

   #
   _item.name            "_reflns_shell.number_unique_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_number_unique_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.number_unique_all"      5      5  
     "_reflns_shell.number_unique_all"      5  30000  
     "_reflns_shell.number_unique_all"  30000  30000  
   #
save_
#
save__reflns_shell.number_unique_obs
   _item_description.description  
;              The total number of measured reflections classified as 'observed'
               (see _reflns.observed_criterion) which are symmetry-unique
               after merging for this shell.
;

   #
   _item.name            "_reflns_shell.number_unique_obs"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_reflns_shell.number_unique_obs"
   _pdbx_item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_reflns_shell_number_unique_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__reflns_shell.percent_possible_obs
   _item_description.description  
;              The percentage of geometrically possible reflections represented
               by reflections classified as 'observed' (see
               _reflns.observed_criterion) for this shell.
;

   #
   _item.name            "_reflns_shell.percent_possible_obs"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_reflns_shell.percent_possible_obs"
   _pdbx_item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_percent_possible_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.percent_possible_obs"   20   20  
     "_reflns_shell.percent_possible_obs"   20  100  
     "_reflns_shell.percent_possible_obs"  100  100  
   #
save_
#
save__reflns_shell.Rmerge_F_all
   _item_description.description  
;              Residual factor Rmerge for all reflections that satisfy the
               resolution limits established by _reflns_shell.d_res_high and
               _reflns_shell.d_res_low.

                           sum~i~(sum~j~|F~j~ - <F>|)
               Rmerge(F) = --------------------------
                                sum~i~(sum~j~<F>)

               F~j~ = the amplitude of the jth observation of reflection i
               <F>  = the mean of the amplitudes of all observations of
                      reflection i

               sum~i~ is taken over all reflections
               sum~j~ is taken over all observations of each reflection
;

   #
   _item.name            "_reflns_shell.Rmerge_F_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_Rmerge_F_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__reflns_shell.Rmerge_F_obs
   _item_description.description  
;              Residual factor Rmerge for reflections that satisfy the
               resolution limits established by _reflns_shell.d_res_high and
               _reflns_shell.d_res_low and the observation criterion
               established by _reflns.observed_criterion.

                           sum~i~(sum~j~|F~j~ - <F>|)
               Rmerge(F) = --------------------------
                                sum~i~(sum~j~<F>)

               F~j~ = the amplitude of the jth observation of reflection i
               <F>  = the mean of the amplitudes of all observations of
                      reflection i

               sum~i~ is taken over all reflections
               sum~j~ is taken over all observations of each reflection
;

   #
   _item.name            "_reflns_shell.Rmerge_F_obs"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_Rmerge_F_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save_software
   _category.description     
;              Data items in the SOFTWARE category record details about
               the software used in the structure analysis, which implies
               any software used in the generation of any data items
               associated with the structure determination and
               structure representation.

               These data items allow computer programs to be referenced
               in more detail than data items in the COMPUTING category do.
;

   _category.id              software
   _category.mandatory_code  no
   #
   _category_key.name  "_software.pdbx_ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     computing_group  
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _software.pdbx_ordinal
    _software.name
    _software.version
    _software.date
    _software.type
    _software.contact_author
    _software.contact_author_email
    _software.location
    _software.classification
    _software.citation_id
    _software.language
    _software.compiler_name
    _software.compiler_version
    _software.hardware
    _software.os
    _software.os_version
    _software.dependencies
    _software.mods
    _software.description
    1   Prolsq   unknown  .   program   'Wayne A. Hendrickson'  ?
       'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/'
        refinement ref5  Fortran
       'Convex Fortran' v8.0 'Convex C220' ConvexOS  v10.1
       'Requires that Protin be run first'    optimized
       'restrained least-squares refinement'
;

   #
save_
#
save__software.citation_id
   _item_description.description  
;              This data item is a pointer to _citation.id in the CITATION
               category.
;

   #
   _item.name            "_software.citation_id"
   _item.mandatory_code  no
   #
save_
#
save__software.classification
   _item_description.description  
;              The classification of the program according to its
               major function.
;

   #
   _item.name            "_software.classification"
   _item.category_id     software
   _item.mandatory_code  yes
   #
   _pdbx_item.name            "_software.classification"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_examples.case
     "data collection"  
     "data reduction"  
     phasing  
     "model building"  
     refinement  
     validation  
     other  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_software.classification"  "data collection"  .  
     "_software.classification"  "data extraction"  .  
     "_software.classification"  "data processing"  .  
     "_software.classification"  "data reduction"   .  
     "_software.classification"  "data scaling"     .  
     "_software.classification"  "model building"   .  
     "_software.classification"  phasing            .  
     "_software.classification"  refinement         .  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_computing.cell_refinement"                   replaces  
     "_computing.data_collection"                   replaces  
     "_computing.data_reduction"                    replaces  
     "_computing.molecular_graphics"                replaces  
     "_computing.publication_material"              replaces  
     "_computing.structure_refinement"              replaces  
     "_computing.structure_solution"                replaces  
     "_computing.pdbx_data_reduction_ds"            replaces  
     "_computing.pdbx_data_reduction_ii"            replaces  
     "_computing.pdbx_structure_refinement_method"  replaces  
   #
save_
#
save__software.compiler_name
   _item_description.description  "              The compiler used to compile the software."
   #
   _item.name            "_software.compiler_name"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Convex Fortran"  
     gcc  
     "DEC C"  
   #
save_
#
save__software.compiler_version
   _item_description.description  "              The version of the compiler used to compile the software."
   #
   _item.name            "_software.compiler_version"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     3.1  
     "2.1 alpha"  
   #
save_
#
save__software.contact_author
   _item_description.description  
;              The recognized contact author of the software. This could be
               the original author, someone who has modified the code or
               someone who maintains the code.  It should be the person
               most commonly associated with the code.
;

   #
   _item.name            "_software.contact_author"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "T. Alwyn Jones"  
     "Axel Brunger"  
   #
save_
#
save__software.contact_author_email
   _item_description.description  
;              The e-mail address of the person specified in
               _software.contact_author.
;

   #
   _item.name            "_software.contact_author_email"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  bourne@sdsc.edu
   #
save_
#
save__software.date
   _item_description.description  "              The date the software was released."
   #
   _item.name            "_software.date"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     1991-10-01  
     1990-04-30  
   #
save_
#
save__software.description
   _item_description.description  "              Description of the software."
   #
   _item.name            "_software.description"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Uses method of restrained least squares"
   #
save_
#
save__software.dependencies
   _item_description.description  "              Any prerequisite software required to run _software.name."
   #
   _item.name            "_software.dependencies"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "PDBlib class library"
   #
save_
#
save__software.hardware
   _item_description.description  "              The hardware upon which the software was run."
   #
   _item.name            "_software.hardware"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Sun Sparc 10 model 41"  
     "Dec Alpha 3000 model 500S"  
     "Silicon Graphics Elan"  
     "Compaq PC 486/66"  
   #
save_
#
save__software.language
   _item_description.description  
;              The major computing language in which the software is
               coded.
;

   #
   _item.name            "_software.language"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     Ada  
     assembler  
     Awk  
     Basic  
     C++  
     C/C++  
     C  
     csh  
     Fortran  
     Fortran_77  
     "Fortran 77"  
     "Fortran 90"  
     Java  
     "Java & Fortran"  
     ksh  
     Pascal  
     Perl  
     Python  
     Python/C++  
     sh  
     Tcl  
     Other  
   #
save_
#
save__software.location
   _item_description.description  
;              The URL for an Internet address at which
               details of the software can be found.
;

   #
   _item.name            "_software.location"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     http://rosebud.sdsc.edu/projects/pb/IUCr/software.html  
     ftp://ftp.sdsc.edu/pub/sdsc/biology/                    
   #
save_
#
save__software.mods
   _item_description.description  "              Any noteworthy modifications to the base software, if applicable."
   #
   _item.name            "_software.mods"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Added support for space group F432"
   #
save_
#
save__software.name
   _item_description.description  "              The name of the software."
   #
   _item.name            "_software.name"
   _item.category_id     software
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Merlot  
     O       
     Xengen  
     X-plor  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_computing.cell_refinement"                   replaces  
     "_computing.data_collection"                   replaces  
     "_computing.data_reduction"                    replaces  
     "_computing.molecular_graphics"                replaces  
     "_computing.publication_material"              replaces  
     "_computing.structure_refinement"              replaces  
     "_computing.structure_solution"                replaces  
     "_computing.pdbx_data_reduction_ds"            replaces  
     "_computing.pdbx_data_reduction_ii"            replaces  
     "_computing.pdbx_structure_refinement_method"  replaces  
   #
   _pdbx_item.name            "_software.name"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_software.name"
   _pdbx_item_description.description  "Select the appropriate software used in the structure determination"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_software.name"  2DX                             "data collection,data processing,data reduction,data scaling"  
     "_software.name"  ABS                             .  
     "_software.name"  ABSCALE                         .  
     "_software.name"  ABSCOR                          .  
     "_software.name"  ACORN                           phasing  
     "_software.name"  ADDREF                          "data scaling,data reduction"  
     "_software.name"  ADSC                            "data collection"  
     "_software.name"  Adxv                            "data reduction"  
     "_software.name"  Agrovata                        .  
     "_software.name"  Aimless                         "data scaling"  
     "_software.name"  AMBER                           refinement  
     "_software.name"  AMoRE                           phasing  
     "_software.name"  AMPLE                           phasing  
     "_software.name"  APEX                            "data collection,data scaling,data reduction"  
     "_software.name"  "APEX 2"                        "data collection,data scaling,data reduction"  
     "_software.name"  APRV                            .  
     "_software.name"  Arcimboldo                      phasing  
     "_software.name"  ARP                             "model building"  
     "_software.name"  ARP/wARP                        "model building"  
     "_software.name"  AutoPD                          "data processing,phasing,data reduction,data scaling,model building"  
     "_software.name"  Auto-Rickshaw                   phasing  
     "_software.name"  autoBUSTER                      phasing,refinement  
     "_software.name"  AUTOMAR                         "data collection,data reduction"  
     "_software.name"  autoPROC                        "data processing,data reduction,data scaling"  
     "_software.name"  AutoProcess                     .  
     "_software.name"  autoPX                          "data processing,data reduction"  
     "_software.name"  autoSHARP                       phasing  
     "_software.name"  AutoSol                         phasing  
     "_software.name"  autoXDS                         .  
     "_software.name"  Babel                           .  
     "_software.name"  BALBES                          phasing  
     "_software.name"  BEAST                           .  
     "_software.name"  BILDER                          .  
     "_software.name"  BIOMOL                          "data reduction,data scaling,model building"  
     "_software.name"  bioteX                          "data collection,data reduction,data scaling"  
     "_software.name"  Blu-Ice                         "data collection"  
     "_software.name"  BLU-MAX                         "data collection"  
     "_software.name"  BOS                             "data collection"  
     "_software.name"  BRUTE                           "phasing,model building"  
     "_software.name"  BSS                             "data collection"  
     "_software.name"  BUCCANEER                       "phasing,model building"  
     "_software.name"  BUSTER                          refinement,phasing  
     "_software.name"  careless                        "data reduction,data scaling"  
     "_software.name"  CaspR                           .  
     "_software.name"  CBASS                           "data collection"  
     "_software.name"  cctbx.prime                     "data scaling"  
     "_software.name"  cctbx.xfel                      "data reduction"  
     "_software.name"  cctbx.xfel.merge                "data scaling"  
     "_software.name"  CHAINSAW                        .  
     "_software.name"  Cheetah                         "data collection,data collection"  
     "_software.name"  CNS                             refinement,phasing  
     "_software.name"  CNX                             refinement,phasing  
     "_software.name"  COMBAT                          .  
     "_software.name"  COMO                            phasing  
     "_software.name"  Coot                            "model building"  
     "_software.name"  CORELS                          refinement  
     "_software.name"  CRANK                           phasing  
     "_software.name"  CRANK2                          phasing  
     "_software.name"  CRISpy                          "data collection"  
     "_software.name"  CrysalisPro                     "data collection,data scaling,data reduction"  
     "_software.name"  CrystalClear                    "data collection,data scaling,data reduction,phasing"  
     "_software.name"  CrystFEL                        "data collection,data scaling,data reduction"  
     "_software.name"  CSearch                         phasing  
     "_software.name"  cxi.merge                       "data scaling"  
     "_software.name"  d*TREK                          "data scaling,data reduction"  
     "_software.name"  DENZO                           "data reduction"  
     "_software.name"  DIALS                           "data collection,data scaling,data reduction"  
     "_software.name"  DIFDAT                          "data reduction"  
     "_software.name"  DigitalMicrograph               "data collection"  
     "_software.name"  DIMPLE                          "phasing,model building"  
     "_software.name"  DirAx                           "data reduction"  
     "_software.name"  DM                              "phasing,model building"  
     "_software.name"  DMMulti                         "phasing,model building"  
     "_software.name"  DNA                             "data collection"  
     "_software.name"  DPS                             "data collection,data reduction"  
     "_software.name"  EDNA                            "data collection"  
     "_software.name"  ELVES                           "data processing,data reduction,data scaling,model building,phasing,refinement"  
     "_software.name"  Epinorm                         "data reduction"  
     "_software.name"  EM-Menu                         "data collection"  
     "_software.name"  EPMR                            phasing  
     "_software.name"  EPU-D                           "data collection"  
     "_software.name"  EREF                            refinement  
     "_software.name"  EVAL15                          "data scaling,data reduction"  
     "_software.name"  FAST_DP                         "data scaling,data reduction"  
     "_software.name"  FFFEAR                          .  
     "_software.name"  FFT                             "phasing,model building"  
     "_software.name"  FOCUS                           "data collection"  
     "_software.name"  Foldhunter                      "model building"  
     "_software.name"  "Force Field X"                 refinement  
     "_software.name"  Fragon                          phasing  
     "_software.name"  FRAMBO                          "data collection"  
     "_software.name"  FRFS                            phasing  
     "_software.name"  FRODO                           "model building"  
     "_software.name"  gemmi                           "data extraction"  
     "_software.name"  GDA                             "data collection"  
     "_software.name"  GLRF                            phasing  
     "_software.name"  GPRLSA                          refinement  
     "_software.name"  GSAS                            refinement  
     "_software.name"  HKL-2000                        "data collection,data scaling,data reduction"  
     "_software.name"  HKL-3000                        "data collection,data scaling,data reduction,phasing"  
     "_software.name"  HKL2Map                         "phasing,model building"  
     "_software.name"  "Insight II"                    "model building"  
     "_software.name"  IPET                            "data reduction,data scaling,model building"  
     "_software.name"  IPLT                            "data processing,data reduction,data scaling"  
     "_software.name"  ISOLDE                          "model building"  
     "_software.name"  iMOSFLM                         "data reduction"  
     "_software.name"  IPCAS                           "phasing,model building,refinement"  
     "_software.name"  ISOLDE                          refinement  
     "_software.name"  ISIR                            phasing  
     "_software.name"  JACK-LEVITT                     refinement  
     "_software.name"  JBluIce-EPICS                   "data collection"  
     "_software.name"  JDirector                       "data collection"  
     "_software.name"  KYLIN                           "data scaling,data reduction"  
     "_software.name"  LATLINE                         "data reduction,data scaling"  
     "_software.name"  LAUEGEN                         .  
     "_software.name"  LAUENORM                        "data scaling"  
     "_software.name"  Laueprocess                     "data reduction,data scaling"  
     "_software.name"  LaueView                        "data reduction,data scaling"  
     "_software.name"  LSCALE                          .  
     "_software.name"  MADNESS                         .  
     "_software.name"  MADSYS                          phasing  
     "_software.name"  MAIN                            "refinement,model building"  
     "_software.name"  Mantid                          "data reduction"  
     "_software.name"  MAR345                          "data collection"  
     "_software.name"  MAR345dtb                       "data collection"  
     "_software.name"  "MRC IMAGE PROCESSING PACKAGE"  "data reduction,data scaling"  
     "_software.name"  MD2                             .  
     "_software.name"  MERLOT                          phasing  
     "_software.name"  MLPHARE                         phasing  
     "_software.name"  MOLEMAN2                        .  
     "_software.name"  MolProbity                      "model building"  
     "_software.name"  MOLREP                          phasing  
     "_software.name"  MoRDa                           phasing  
     "_software.name"  MOSFLM                          "data reduction"  
     "_software.name"  MxDC                            "data collection"  
     "_software.name"  MR-Rosetta                      phasing  
     "_software.name"  MrBUMP                          phasing  
     "_software.name"  MxCuBE                          "data collection"  
     "_software.name"  nCNS                            refinement,phasing  
     "_software.name"  NMFF-EM                         "model building"  
     "_software.name"  NUCLSQ                          refinement  
     "_software.name"  O                               "model building"  
     "_software.name"  OASIS                           "phasing,model building"  
     "_software.name"  PARROT                          phasing  
     "_software.name"  PDB_EXTRACT                     "data extraction"  
     "_software.name"  PDB-REDO                        refinement  
     "_software.name"  PDBSET                          .  
     "_software.name"  PHASER                          phasing  
     "_software.name"  PHASES                          phasing  
     "_software.name"  PHENIX                          "refinement,phasing,model building"  
     "_software.name"  pirate                          phasing  
     "_software.name"  pointless                       "data scaling"  
     "_software.name"  Precognition                    "data reduction"  
     "_software.name"  PRIME                           "data scaling"  
     "_software.name"  PRIME-X                         refinement  
     "_software.name"  PROCESS                         .  
     "_software.name"  PROCOR                          "data reduction,data scaling"  
     "_software.name"  ProDC                           "data collection"  
     "_software.name"  PRODD                           "data extraction,data processing,data reduction"  
     "_software.name"  PROFFT                          refinement  
     "_software.name"  PROLSQ                          refinement  
     "_software.name"  PROTEUM                         .  
     "_software.name"  "PROTEUM PLUS"                  "data collection,data scaling,data reduction"  
     "_software.name"  PROTEUM2                        .  
     "_software.name"  PROTOMO                         "model building"  
     "_software.name"  Quanta                          "model building"  
     "_software.name"  "Queen of Spades"               .  
     "_software.name"  RAPD                            "data processing,data reduction,data scaling"  
     "_software.name"  RANTAN                          .  
     "_software.name"  RAVE                            .  
     "_software.name"  REFMAC                          refinement,phasing  
     "_software.name"  REFPK                           "data processing"  
     "_software.name"  RemDAq                          "data collection"  
     "_software.name"  RESOLVE                         "phasing,model building"  
     "_software.name"  RESTRAIN                        refinement  
     "_software.name"  Rosetta                         .  
     "_software.name"  ROTAPREP                        .  
     "_software.name"  ROTAVATA                        .  
     "_software.name"  RSPS                            .  
     "_software.name"  SADABS                          "data scaling,data reduction"  
     "_software.name"  SAINT                           "data scaling,data reduction"  
     "_software.name"  SBC-Collect                     "data collection"  
     "_software.name"  SCALA                           "data scaling"  
     "_software.name"  SCALEIT                         .  
     "_software.name"  SCALEPACK                       "data scaling"  
     "_software.name"  SDMS                            "data collection,data processing,data reduction,data scaling"  
     "_software.name"  SERGUI                          "data collection"  
     "_software.name"  SerialEM                        "data collection"  
     "_software.name"  Servalcat                       refinement  
     "_software.name"  SGXPRO                          "phasing,model building"  
     "_software.name"  SHARP                           phasing  
     "_software.name"  SHELX                           .  
     "_software.name"  SHELXCD                         phasing  
     "_software.name"  SHELXD                          phasing  
     "_software.name"  SHELXDE                         phasing  
     "_software.name"  SHELXE                          "model building"  
     "_software.name"  SHELXL                          refinement  
     "_software.name"  SHELXL-97                       .  
     "_software.name"  SHELXPREP                       "data scaling"  
     "_software.name"  SHELXS                          phasing  
     "_software.name"  SHELXT                          phasing  
     "_software.name"  SIGMAA                          .  
     "_software.name"  SIMBAD                          phasing  
     "_software.name"  Sir2014                         phasing  
     "_software.name"  SITUS                           "model building"  
     "_software.name"  SnB                             phasing  
     "_software.name"  SOLOMON                         phasing  
     "_software.name"  SOLVE                           phasing  
     "_software.name"  SORTAV                          "data reduction,data scaling"  
     "_software.name"  SORTRF                          "data scaling"  
     "_software.name"  SQUASH                          phasing  
     "_software.name"  STARGazer                       "data reduction"  
     "_software.name"  STARANISO                       "data scaling"  
     "_software.name"  StructureStudio                 "data collection"  
     "_software.name"  TFFC                            .  
     "_software.name"  TFORM                           phasing  
     "_software.name"  TIA                             "data collection"  
     "_software.name"  TNT                             refinement,phasing  
     "_software.name"  TRUNCATE                        .  
     "_software.name"  ULTIMA                          phasing  
     "_software.name"  Vagabond                        refinement  
     "_software.name"  Velox                           "data collection"  
     "_software.name"  UCSD-system                     "data collection,data reduction,data scaling,data processing"  
     "_software.name"  WARP                            "model building"  
     "_software.name"  WEIS                            "data reduction,data scaling"  
     "_software.name"  Web-Ice                         "data collection"  
     "_software.name"  X-Area                          "data collection,data scaling,data reduction"  
     "_software.name"  X-GEN                           "data reduction,data scaling"  
     "_software.name"  X-PLOR                          "refinement,phasing,model building"  
     "_software.name"  XDS                             "data scaling,data reduction"  
     "_software.name"  XFIT                            "data reduction"  
     "_software.name"  xia2                            "data scaling,data reduction"  
     "_software.name"  xia2.multiplex                  "data scaling,data reduction"  
     "_software.name"  XPREP                           "data reduction"  
     "_software.name"  XSCALE                          "data scaling"  
     "_software.name"  XTALVIEW                        refinement  
     "_software.name"  Xtrapol8                        "refinement,data scaling"  
     "_software.name"  Zanuda                          "data reduction"  
   #
save_
#
save__software.os
   _item_description.description  
;              The name of the operating system under which the software
               runs.
;

   #
   _item.name            "_software.os"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Ultrix  
     OpenVMS  
     DOS  
     "Windows 95"  
     "Windows NT"  
     Irix  
     HPUX  
     "DEC Unix"  
   #
save_
#
save__software.os_version
   _item_description.description  
;              The version of the operating system under which the software
               runs.
;

   #
   _item.name            "_software.os_version"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     3.1    
     4.2.1  
   #
save_
#
save__software.type
   _item_description.description  
;              The classification of the software according to the most
               common types.
;

   #
   _item.name            "_software.type"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     program  
;                                 individual program with limited
                                  functionality
;
  
     library  "                                 used by a program at load time"  
     package  
;                                 collections of programs with multiple
                                  functionality
;
  
     filter   "                                 filters input and output streams"  
     jiffy    "                                 short, simple program"  
     other    "                                 all other kinds of software"  
   #
save_
#
save__software.version
   _item_description.description  "              The version of the software."
   #
   _item.name            "_software.version"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     v1.0     
     beta     
     3.1-2    
     unknown  
   #
   _pdbx_item_description.description  "The version of the refinement software"
   #
save_
#
save__software.pdbx_reference_DOI
   _item_description.description  
;              Document Object Identifier used by doi.org to uniquely
               identify software being used.
;

   #
   _item.name            "_software.pdbx_reference_DOI"
   _item.category_id     software
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  10.2345/S1384107697000225
   #
save_
#
save_struct
   _category.description     
;              Data items in the STRUCT category record details about the
               description of the crystallographic structure.
;

   _category.id              struct
   _category.mandatory_code  no
   #
   _category_key.name  "_struct.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    _struct.entry_id                       '5HVP'
    _struct.title
    ; HIV-1 protease complex with acetyl-pepstatin
    ;
;

   #
save_
#
save__struct.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_struct.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct.title
   _item_description.description  
;              A title for the data block. The author should attempt to convey
               the essence of the structure archived in the CIF in the title,
               and to distinguish this structural result from others.
;

   #
   _item.name            "_struct.title"
   _item.category_id     struct
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_struct.title"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_struct.title"
   _pdbx_item_description.description  "Provide a brief title that describes the contents of the entry and procedures or conditions which set this entry apart from others. For related entries provide unique structure titles emphasizing the underlying purpose of particular experiment."
   #
   _pdbx_item_examples.name    "_struct.title"
   _pdbx_item_examples.case    "T4 lysozyme mutant - S32A"
   _pdbx_item_examples.detail  .
   #
   loop_
   _item_examples.case
     "5'-D(*(I)CP*CP*GP*G)-3"  
     "T4 lysozyme mutant - S32A"  
     "hen egg white lysozyme at -30 degrees C"  
     "quail egg white lysozyme at 2 atmospheres"  
   #
save_
#
save__struct.pdbx_center_of_mass_x
   _item_description.description  "              This data item is the X component of a calculation of the center of mass of polymer chains"
   #
   _item.name            "_struct.pdbx_center_of_mass_x"
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct.pdbx_center_of_mass_x"
   #
save_
#
save__struct.pdbx_center_of_mass_y
   _item_description.description  "              This data item is the Y component of a calculation of the center of mass of polymer chains"
   #
   _item.name            "_struct.pdbx_center_of_mass_y"
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct.pdbx_center_of_mass_y"
   #
save_
#
save__struct.pdbx_center_of_mass_z
   _item_description.description  "              This data item is the Z component of a calculation of the center of mass of polymer chains"
   #
   _item.name            "_struct.pdbx_center_of_mass_z"
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct.pdbx_center_of_mass_z"
   #
save_
#
save__struct.pdbx_structure_determination_methodology
   _item_description.description  "              Indicates if the structure was determined using experimental, computational, or integrative methods"
   #
   _item.name            "_struct.pdbx_structure_determination_methodology"
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     experimental   "Experimentally based structure determination"  
     integrative    "Integrative/Hybrid methods"  
     computational  "Computational modeling"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct.pdbx_structure_determination_methodology"
   #
save_
#
save_struct_asym
   _category.description     
;              Data items in the STRUCT_ASYM category record details about the
               structural elements in the asymmetric unit.
;

   _category.id              struct_asym
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_asym.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_asym.id
    _struct_asym.entity_id
    _struct_asym.details
      A  1  'one monomer of the dimeric enzyme'
      B  1  'one monomer of the dimeric enzyme'
      C  2  'one partially occupied position for the inhibitor'
      D  2  'one partially occupied position for the inhibitor'
;

   #
save_
#
save__struct_asym.details
   _item_description.description  
;              A description of special aspects of this portion of the contents
               of the asymmetric unit.
;

   #
   _item.name            "_struct_asym.details"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The drug binds to this enzyme in two roughly
                                  twofold symmetric modes. Hence this
                                  biological unit (3) is roughly twofold
                                  symmetric to biological unit (2). Disorder in
                                  the protein chain indicated with alternative
                                  ID 2 should be used with this biological unit.
;

   #
save_
#
save__struct_asym.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_struct_asym.entity_id"
   _item.category_id     struct_asym
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__struct_asym.id
   _item_description.description  
;              The value of _struct_asym.id must uniquely identify a record in
               the STRUCT_ASYM list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_asym.id"                          struct_asym          yes  
     "_atom_site.label_asym_id"                 atom_site            yes  
     "_geom_angle.atom_site_label_asym_id_1"    geom_angle           no   
     "_geom_angle.atom_site_label_asym_id_2"    geom_angle           no   
     "_geom_angle.atom_site_label_asym_id_3"    geom_angle           no   
     "_geom_bond.atom_site_label_asym_id_1"     geom_bond            no   
     "_geom_bond.atom_site_label_asym_id_2"     geom_bond            no   
     "_geom_contact.atom_site_label_asym_id_1"  geom_contact         no   
     "_geom_contact.atom_site_label_asym_id_2"  geom_contact         no   
     "_geom_hbond.atom_site_label_asym_id_A"    geom_hbond           no   
     "_geom_hbond.atom_site_label_asym_id_D"    geom_hbond           no   
     "_geom_hbond.atom_site_label_asym_id_H"    geom_hbond           no   
     "_geom_torsion.atom_site_label_asym_id_1"  geom_torsion         no   
     "_geom_torsion.atom_site_label_asym_id_2"  geom_torsion         no   
     "_geom_torsion.atom_site_label_asym_id_3"  geom_torsion         no   
     "_geom_torsion.atom_site_label_asym_id_4"  geom_torsion         no   
     "_struct_biol_gen.asym_id"                 struct_biol_gen      yes  
     "_struct_conf.beg_label_asym_id"           struct_conf          yes  
     "_struct_conf.end_label_asym_id"           struct_conf          yes  
     "_struct_conn.ptnr1_label_asym_id"         struct_conn          yes  
     "_struct_conn.ptnr2_label_asym_id"         struct_conn          yes  
     "_struct_mon_nucl.label_asym_id"           struct_mon_nucl      yes  
     "_struct_mon_prot.label_asym_id"           struct_mon_prot      yes  
     "_struct_mon_prot_cis.label_asym_id"       struct_mon_prot_cis  yes  
     "_struct_sheet_range.beg_label_asym_id"    struct_sheet_range   yes  
     "_struct_sheet_range.end_label_asym_id"    struct_sheet_range   yes  
     "_struct_site_gen.label_asym_id"           struct_site_gen      yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_atom_site.label_asym_id"                 "_struct_asym.id"  
     "_struct_biol_gen.asym_id"                 "_struct_asym.id"  
     "_geom_angle.atom_site_label_asym_id_1"    "_atom_site.label_asym_id"  
     "_geom_angle.atom_site_label_asym_id_2"    "_atom_site.label_asym_id"  
     "_geom_angle.atom_site_label_asym_id_3"    "_atom_site.label_asym_id"  
     "_geom_bond.atom_site_label_asym_id_1"     "_atom_site.label_asym_id"  
     "_geom_bond.atom_site_label_asym_id_2"     "_atom_site.label_asym_id"  
     "_geom_contact.atom_site_label_asym_id_1"  "_atom_site.label_asym_id"  
     "_geom_contact.atom_site_label_asym_id_2"  "_atom_site.label_asym_id"  
     "_geom_hbond.atom_site_label_asym_id_A"    "_atom_site.label_asym_id"  
     "_geom_hbond.atom_site_label_asym_id_D"    "_atom_site.label_asym_id"  
     "_geom_hbond.atom_site_label_asym_id_H"    "_atom_site.label_asym_id"  
     "_geom_torsion.atom_site_label_asym_id_1"  "_atom_site.label_asym_id"  
     "_geom_torsion.atom_site_label_asym_id_2"  "_atom_site.label_asym_id"  
     "_geom_torsion.atom_site_label_asym_id_3"  "_atom_site.label_asym_id"  
     "_geom_torsion.atom_site_label_asym_id_4"  "_atom_site.label_asym_id"  
     "_struct_conf.beg_label_asym_id"           "_atom_site.label_asym_id"  
     "_struct_conf.end_label_asym_id"           "_atom_site.label_asym_id"  
     "_struct_conn.ptnr1_label_asym_id"         "_atom_site.label_asym_id"  
     "_struct_conn.ptnr2_label_asym_id"         "_atom_site.label_asym_id"  
     "_struct_mon_nucl.label_asym_id"           "_atom_site.label_asym_id"  
     "_struct_mon_prot.label_asym_id"           "_atom_site.label_asym_id"  
     "_struct_mon_prot_cis.label_asym_id"       "_atom_site.label_asym_id"  
     "_struct_sheet_range.beg_label_asym_id"    "_atom_site.label_asym_id"  
     "_struct_sheet_range.end_label_asym_id"    "_atom_site.label_asym_id"  
     "_struct_site_gen.label_asym_id"           "_atom_site.label_asym_id"  
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1    
     A    
     2B3  
   #
save_
#
save_struct_biol
   _category.description     
;              Data items in the STRUCT_BIOL category record details about
               the structural elements that form each structure of biological
               significance.

               A given crystal structure may contain many different biological
               structures. A given structural component in the asymmetric
               unit may be part of more than one biological unit. A given
               biological structure may involve crystallographic symmetry.

               For instance, in a structure of a lysozyme-FAB structure, the
               light- and heavy-chain components of the FAB could be one
               biological unit, while the two chains of the FAB and the lysozyme
               could constitute a second biological unit.
;

   _category.id              struct_biol
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_biol.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_biol.id
    _struct_biol.details
      1
    ; significant deviations from twofold symmetry exist in this
      dimeric enzyme
    ;
      2
    ; The drug binds to this enzyme in two roughly twofold
      symmetric modes. Hence this biological unit (2) is roughly
      twofold symmetric to biological unit (3). Disorder in the
      protein chain indicated with alternative ID 1 should be
      used with this biological unit.
    ;
      3
    ; The drug binds to this enzyme in two roughly twofold
      symmetric modes. Hence this biological unit (3) is roughly
      twofold symmetric to biological unit (2). Disorder in the
      protein chain indicated with alternative ID 2 should be
      used with this biological unit.
    ;
;

   #
save_
#
save__struct_biol.details
   _item_description.description  "              A description of special aspects of the biological unit."
   #
   _item.name            "_struct_biol.details"
   _item.category_id     struct_biol
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The drug binds to this enzyme in two roughly
                                  twofold symmetric modes. Hence this
                                  biological unit (3) is roughly twofold
                                  symmetric to biological unit (2). Disorder in
                                  the protein chain indicated with alternative
                                  ID 2 should be used with this biological unit.
;

   #
   _pdbx_item_description.name         "_struct_biol.details"
   _pdbx_item_description.description  "Enter the description of any special aspects of the biological unit."
   #
   _pdbx_item_examples.name    "_struct_biol.details"
   _pdbx_item_examples.case    "Gel filtration confirms the dimerization of the protein in solution"
   _pdbx_item_examples.detail  .
   #
save_
#
save__struct_biol.id
   _item_description.description  
;              The value of _struct_biol.id must uniquely identify a record in
               the STRUCT_BIOL list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_biol.id"                struct_biol           yes  
     "_struct_biol_gen.biol_id"       struct_biol_gen       yes  
     "_struct_biol_keywords.biol_id"  struct_biol_keywords  yes  
     "_struct_biol_view.biol_id"      struct_biol_view      yes  
     "_struct_ref.biol_id"            struct_ref            no   
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_struct_biol_gen.biol_id"       "_struct_biol.id"  
     "_struct_biol_keywords.biol_id"  "_struct_biol.id"  
     "_struct_biol_view.biol_id"      "_struct_biol.id"  
     "_struct_ref.biol_id"            "_struct_biol.id"  
   #
   _item_type.code  line
   #
save_
#
save_struct_biol_gen
   _category.description     
;              Data items in the STRUCT_BIOL_GEN category record details about
               the generation of each biological unit. The STRUCT_BIOL_GEN
               data items provide the specifications of the components that
               constitute that biological unit, which may include symmetry
               elements.
;

   _category.id              struct_biol_gen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_biol_gen.biol_id"  
     "_struct_biol_gen.asym_id"  
     "_struct_biol_gen.symmetry"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_biol_gen.biol_id
    _struct_biol_gen.asym_id
    _struct_biol_gen.symmetry
      1  A  1_555
      1  B  1_555
      2  A  1_555
      2  B  1_555
      2  C  1_555
      3  A  1_555
      3  B  1_555
      3  D  1_555
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  struct_biol_gen
   #
save_
#
save__struct_biol_gen.asym_id
   _item_description.description  
;              This data item is a pointer to _struct_asym.id in the STRUCT_ASYM
               category.
;

   #
   _item.name            "_struct_biol_gen.asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_biol_gen.biol_id
   _item_description.description  
;              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
               category.
;

   #
   _item.name            "_struct_biol_gen.biol_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_biol_gen.details
   _item_description.description  
;              A description of special aspects of the symmetry generation of
               this portion of the biological structure.
;

   #
   _item.name            "_struct_biol_gen.details"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The zinc atom lies on a special position;
                                  application of symmetry elements to generate
                                  the insulin hexamer will generate excess zinc
                                  atoms, which must be removed by hand.
;

   #
save_
#
save__struct_biol_gen.symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               atom set specified by _struct_biol_gen.asym_id to generate a
               portion of the biological structure.
;

   #
   _item.name            "_struct_biol_gen.symmetry"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  yes
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save_struct_biol_keywords
   _category.description     
;              Data items in the STRUCT_BIOL_KEYWORDS category record
               keywords that describe each biological unit.
;

   _category.id              struct_biol_keywords
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_biol_keywords.biol_id"  
     "_struct_biol_keywords.text"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_biol_keywords.biol_id
    _struct_biol_keywords.text
      1  'aspartyl-protease'
      1  'aspartic-protease'
      1  'acid-protease'
      1  'aspartyl-proteinase'
      1  'aspartic-proteinase'
      1  'acid-proteinase'
      1  'enzyme'
      1  'protease'
      1  'proteinase'
      1  'dimer'
      2  'drug-enzyme complex'
      2  'inhibitor-enzyme complex'
      2  'drug-protease complex'
      2  'inhibitor-protease complex'
      3  'drug-enzyme complex'
      3  'inhibitor-enzyme complex'
      3  'drug-protease complex'
      3  'inhibitor-protease complex'
;

   #
save_
#
save__struct_biol_keywords.biol_id
   _item_description.description  
;              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
               category.
;

   #
   _item.name            "_struct_biol_keywords.biol_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_biol_keywords.text
   _item_description.description  "              Keywords describing this biological entity."
   #
   _item.name            "_struct_biol_keywords.text"
   _item.category_id     struct_biol_keywords
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     antibody  
     antigen   
     enzyme    
     cytokine  
     tRNA      
   #
save_
#
save_struct_biol_view
   _category.description     
;              Data items in the STRUCT_BIOL_VIEW category record details
               about how to draw and annotate an informative view of the
               biological structure.
;

   _category.id              struct_biol_view
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_biol_view.biol_id"  
     "_struct_biol_view.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on NDB structure GDL001 by Coll, Aymami,
                Van Der Marel, Van Boom, Rich & Wang
                [Biochemistry, (1989), 28, 310-320].
;

   _category_examples.case    
;
    _struct_biol_view.biol_id               c1
    _struct_biol_view.id                    1
    _struct_biol_view.rot_matrix[1][1]      0.132
    _struct_biol_view.rot_matrix[1][2]      0.922
    _struct_biol_view.rot_matrix[1][3]     -0.363
    _struct_biol_view.rot_matrix[2][1]      0.131
    _struct_biol_view.rot_matrix[2][2]     -0.380
    _struct_biol_view.rot_matrix[2][3]     -0.916
    _struct_biol_view.rot_matrix[3][1]     -0.982
    _struct_biol_view.rot_matrix[3][2]      0.073
    _struct_biol_view.rot_matrix[3][3]     -0.172
    _struct_biol_view.details
    ; This view highlights the ATAT-Netropsin interaction in the
      DNA-drug complex.
    ;
;

   #
save_
#
save__struct_biol_view.biol_id
   _item_description.description  
;              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
               category.
;

   #
   _item.name            "_struct_biol_view.biol_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_biol_view.details
   _item_description.description  
;              A description of special aspects of this view of the biological
               structure.

               This data item can be used as a figure legend.
;

   #
   _item.name            "_struct_biol_view.details"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The enzyme has been oriented with the
                                  molecular twofold axis aligned with the
                                  horizontal axis of the figure.
;

   #
save_
#
save__struct_biol_view.id
   _item_description.description  
;              The value of _struct_biol_view.id must uniquely identify a
               record in the STRUCT_BIOL_VIEW list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_struct_biol_view.id"
   _item.category_id     struct_biol_view
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Figure 1"  
     "unliganded enzyme"  
     "view down enzyme active site"  
   #
save_
#
save__struct_biol_view.rot_matrix[1][1]
   _item_description.description  
;              The [1][1] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_BIOL_GEN category to give a view useful for describing the
               structure. The conventions used in the rotation are described in
               _struct_biol_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_biol_view.rot_matrix[1][1]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_biol_view.rot_matrix[1][2]
   _item_description.description  
;              The [1][2] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_BIOL_GEN category to give a view useful for describing the
               structure. The conventions used in the rotation are described in
               _struct_biol_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_biol_view.rot_matrix[1][2]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_biol_view.rot_matrix[1][3]
   _item_description.description  
;              The [1][3] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_BIOL_GEN category to give a view useful for describing the
               structure. The conventions used in the rotation are described in
               _struct_biol_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_biol_view.rot_matrix[1][3]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_biol_view.rot_matrix[2][1]
   _item_description.description  
;              The [2][1] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_BIOL_GEN category to give a view useful for describing the
               structure. The conventions used in the rotation are described in
               _struct_biol_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_biol_view.rot_matrix[2][1]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_biol_view.rot_matrix[2][2]
   _item_description.description  
;              The [2][2] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_BIOL_GEN category to give a view useful for describing the
               structure. The conventions used in the rotation are described in
               _struct_biol_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_biol_view.rot_matrix[2][2]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_biol_view.rot_matrix[2][3]
   _item_description.description  
;              The [2][3] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_BIOL_GEN category to give a view useful for describing the
               structure. The conventions used in the rotation are described in
               _struct_biol_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_biol_view.rot_matrix[2][3]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_biol_view.rot_matrix[3][1]
   _item_description.description  
;              The [3][1] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_BIOL_GEN category to give a view useful for describing the
               structure. The conventions used in the rotation are described in
               _struct_biol_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_biol_view.rot_matrix[3][1]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_biol_view.rot_matrix[3][2]
   _item_description.description  
;              The [3][2] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_BIOL_GEN category to give a view useful for describing the
               structure. The conventions used in the rotation are described in
               _struct_biol_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_biol_view.rot_matrix[3][2]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_biol_view.rot_matrix[3][3]
   _item_description.description  
;              The [3][3] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_BIOL_GEN category to give a view useful for describing the
               structure. The conventions used in the rotation are described in
               _struct_biol_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_biol_view.rot_matrix[3][3]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save_struct_conf
   _category.description     
;              Data items in the STRUCT_CONF category record details about
               the backbone conformation of a segment of polymer.

               Data items in the STRUCT_CONF_TYPE category define the
               criteria used to identify the backbone conformations.
;

   _category.id              struct_conf
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_conf.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_conf.id
    _struct_conf.conf_type_id
    _struct_conf.beg_label_comp_id
    _struct_conf.beg_label_asym_id
    _struct_conf.beg_label_seq_id
    _struct_conf.end_label_comp_id
    _struct_conf.end_label_asym_id
    _struct_conf.end_label_seq_id
    _struct_conf.details
      HELX1  HELX_RH_AL_P  ARG  A   87  GLN  A   92  .
      HELX2  HELX_RH_AL_P  ARG  B  287  GLN  B  292  .
      STRN1  STRN_P        PRO  A    1  LEU  A    5  .
      STRN2  STRN_P        CYS  B  295  PHE  B  299  .
      STRN3  STRN_P        CYS  A   95  PHE  A  299  .
      STRN4  STRN_P        PRO  B  201  LEU  B  205  .
    # - - - - data truncated for brevity - - - -
      TURN1  TURN_TY1P_P   ILE  A   15  GLN  A   18  .
      TURN2  TURN_TY2_P    GLY  A   49  GLY  A   52  .
      TURN3  TURN_TY1P_P   ILE  A   55  HIS  A   69  .
      TURN4  TURN_TY1_P    THR  A   91  GLY  A   94  .
    # - - - - data truncated for brevity - - - -
;

   #
save_
#
save__struct_conf.beg_label_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.beg_label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conf.beg_label_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.label_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.beg_label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conf.beg_label_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.beg_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conf.beg_auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.beg_auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conf.beg_auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.beg_auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conf.beg_auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.beg_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conf.conf_type_id
   _item_description.description  
;              This data item is a pointer to _struct_conf_type.id in the
               STRUCT_CONF_TYPE category.
;

   #
   _item.name            "_struct_conf.conf_type_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conf.details
   _item_description.description  "              A description of special aspects of the conformation assignment."
   #
   _item.name            "_struct_conf.details"
   _item.category_id     struct_conf
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__struct_conf.end_label_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment ends.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.end_label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conf.end_label_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment ends.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.end_label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conf.end_label_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment ends.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.end_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conf.end_auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment ends.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.end_auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conf.end_auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment ends.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.end_auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conf.end_auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment ends.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conf.end_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conf.id
   _item_description.description  
;              The value of _struct_conf.id must uniquely identify a record in
               the STRUCT_CONF list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_struct_conf.id"
   _item.category_id     struct_conf
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_struct_conf_type
   _category.description     
;              Data items in the STRUCT_CONF_TYPE category record details
               about the criteria used to identify backbone conformations of a
               segment of polymer.
;

   _category.id              struct_conf_type
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_conf_type.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_conf_type.id
    _struct_conf_type.criteria
    _struct_conf_type.reference
      HELX_RH_AL_P  'author judgement'  .
      STRN_P        'author judgement'  .
      TURN_TY1_P    'author judgement'  .
      TURN_TY1P_P   'author judgement'  .
      TURN_TY2_P    'author judgement'  .
      TURN_TY2P_P   'author judgement'  .
;

   #
save_
#
save__struct_conf_type.criteria
   _item_description.description  "              The criteria used to assign this conformation type."
   #
   _item.name            "_struct_conf_type.criteria"
   _item.category_id     struct_conf_type
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "author judgement"  
     "phi=54-74, psi=30-50"  
   #
save_
#
save__struct_conf_type.id
   _item_description.description  
;              The descriptor that categorizes the type of the conformation
               of the backbone of the polymer (whether protein or nucleic acid).
               Explicit values for the torsion angles that define each
               conformation are not given here, but it is expected that the
               author would provide such information in either the
               _struct_conf_type.criteria or _struct_conf_type.reference data
               items, or both.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_conf_type.id"       struct_conf_type  yes  
     "_struct_conf.conf_type_id"  struct_conf       yes  
   #
   _item_linked.child_name   "_struct_conf.conf_type_id"
   _item_linked.parent_name  "_struct_conf_type.id"
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     BEND          
;                                 region with high backbone curvature without
                                  specific hydrogen bonding, a bend at residue
				  i occurs when the angle between
				  C$\_alpha(i)-C_\alpha(i-2) and C_\alpha(i+2) - C_\alpha(i)$
				  is greater than 70 degrees (protein)
;
  
     HELX_P        
;                                 helix with handedness and type not specified
                                  (protein)
;
  
     HELX_OT_P     
;                                 helix with handedness and type that do not
                                  conform to an accepted category (protein)
;
  
     HELX_RH_P     
;                                 right-handed helix with type not specified
                                  (protein)
;
  
     HELX_RH_OT_P  
;                                 right-handed helix with type that does not
                                  conform to an accepted category (protein)
;
  
     HELX_RH_AL_P  "right-handed alpha helix (protein)"  
     HELX_RH_GA_P  "right-handed gamma helix (protein)"  
     HELX_RH_OM_P  "right-handed omega helix (protein)"  
     HELX_RH_PI_P  "right-handed pi helix (protein)"  
     HELX_RH_27_P  "right-handed 2-7 helix (protein)"  
     HELX_RH_3T_P  "right-handed 3-10 helix (protein)"  
     HELX_RH_PP_P  "right-handed polyproline helix (protein)"  
     HELX_LH_P     
;                                 left-handed helix with type not specified
                                  (protein)
;
  
     HELX_LH_OT_P  
;                                 left-handed helix with type that does not
                                  conform to an accepted category (protein)
;
  
     HELX_LH_AL_P  "left-handed alpha helix (protein)"  
     HELX_LH_GA_P  "left-handed gamma helix (protein)"  
     HELX_LH_OM_P  "left-handed omega helix (protein)"  
     HELX_LH_PI_P  "left-handed pi helix (protein)"  
     HELX_LH_27_P  "left-handed 2-7 helix (protein)"  
     HELX_LH_3T_P  "left-handed 3-10 helix (protein)"  
     HELX_LH_PP_P  "left-handed polyproline helix (protein)"  
     HELX_N        
;                                 helix with handedness and type not specified
                                  (nucleic acid)
;
  
     HELX_OT_N     
;                                 helix with handedness and type that do not
                                  conform to an accepted category (nucleic
                                  acid)
;
  
     HELX_RH_N     
;                                 right-handed helix with type not specified
                                  (nucleic acid)
;
  
     HELX_RH_OT_N  
;                                 right-handed helix with type that does not
                                  conform to an accepted category (nucleic
                                  acid)
;
  
     HELX_RH_A_N   "right-handed A helix (nucleic acid)"  
     HELX_RH_B_N   "right-handed B helix (nucleic acid)"  
     HELX_RH_Z_N   "right-handed Z helix (nucleic acid)"  
     HELX_LH_N     
;                                 left-handed helix with type not specified
                                  (nucleic acid)
;
  
     HELX_LH_OT_N  
;                                 left-handed helix with type that does not
                                  conform to an accepted category (nucleic
                                  acid)
;
  
     HELX_LH_A_N   "left-handed A helix (nucleic acid)"  
     HELX_LH_B_N   "left-handed B helix (nucleic acid)"  
     HELX_LH_Z_N   "left-handed Z helix (nucleic acid)"  
     TURN_P        "turn with type not specified (protein)"  
     TURN_OT_P     
;                                 turn with type that does not conform to an
                                  accepted category (protein)
;
  
     TURN_TY1_P    "type I turn (protein)"  
     TURN_TY1P_P   "type I prime turn (protein)"  
     TURN_TY2_P    "type II turn (protein)"  
     TURN_TY2P_P   "type II prime turn (protein)"  
     TURN_TY3_P    "type III turn (protein)"  
     TURN_TY3P_P   "type III prime turn (protein)"  
     STRN          "beta strand (protein)"  
     OTHER         "secondary structure type that does not conform to an accepted category, random coil (protein)"  
   #
save_
#
save__struct_conf_type.reference
   _item_description.description  
;              A literature reference that defines the criteria used to assign
               this conformation type and subtype.
;

   #
   _item.name            "_struct_conf_type.reference"
   _item.category_id     struct_conf_type
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_struct_conn
   _category.description     
;              Data items in the STRUCT_CONN category record details about
               the connections between portions of the structure. These can be
               hydrogen bonds, salt bridges, disulfide bridges and so on.

               The STRUCT_CONN_TYPE records define the criteria used to
               identify these connections.
;

   _category.id              struct_conn
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_conn.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _pdbx_category_description.id           struct_conn
   _pdbx_category_description.description  "Nonstandard residue linkage. The LINK records specify connectivity between residues that is not implied by the primary structure. Connectivity is expressed in terms of the atom names. This record supplements information given in CONECT records."
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_conn.id
    _struct_conn.conn_type_id
    _struct_conn.ptnr1_label_comp_id
    _struct_conn.ptnr1_label_asym_id
    _struct_conn.ptnr1_label_seq_id
    _struct_conn.ptnr1_label_atom_id
    _struct_conn.ptnr1_role
    _struct_conn.ptnr1_symmetry
    _struct_conn.ptnr2_label_comp_id
    _struct_conn.ptnr2_label_asym_id
    _struct_conn.ptnr2_label_seq_id
    _struct_conn.ptnr2_label_atom_id
    _struct_conn.ptnr2_role
    _struct_conn.ptnr2_symmetry
    _struct_conn.details
      C1  saltbr  ARG  A  87 NZ1 positive 1_555 GLU  A  92  OE1
          negative 1_555  .
      C2  hydrog  ARG  B 287 N   donor    1_555 GLY  B 292  O
          acceptor 1_555  .
    # - - - - data truncated for brevity - - - -
;

   #
save_
#
save__struct_conn.conn_type_id
   _item_description.description  
;              This data item is a pointer to _struct_conn_type.id in the
               STRUCT_CONN_TYPE category.
;

   #
   _item.name            "_struct_conn.conn_type_id"
   _item.mandatory_code  yes
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_struct_conn.conn_type_id"  covale  .  
     "_struct_conn.conn_type_id"  disulf  .  
     "_struct_conn.conn_type_id"  metalc  .  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     covale  .  
     disulf  .  
     metalc  .  
     hydrog  .  
   #
save_
#
save__struct_conn.details
   _item_description.description  "              A description of special aspects of the connection."
   #
   _item.name            "_struct_conn.details"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "disulfide bridge C-S-S-C is highly distorted"
   #
save_
#
save__struct_conn.id
   _item_description.description  
;              The value of _struct_conn.id must uniquely identify a record in
               the STRUCT_CONN list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_struct_conn.id"
   _item.category_id     struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__struct_conn.ptnr1_label_alt_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_struct_conn.ptnr1_label_alt_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr1_label_asym_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr1_label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conn.ptnr1_label_atom_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_struct_conn.ptnr1_label_atom_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr1_label_comp_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr1_label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conn.ptnr1_label_seq_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr1_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conn.ptnr1_auth_asym_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr1_auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr1_auth_atom_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr1_auth_atom_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr1_auth_comp_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr1_auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr1_auth_seq_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr1_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr1_role
   _item_description.description  
;              The chemical or structural role of the first partner in
               the structure connection.
;

   #
   _item.name            "_struct_conn.ptnr1_role"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_examples.case
     donor  
     acceptor  
     negative  
     positive  
     metal  
     "metal coordination"  
   #
save_
#
save__struct_conn.ptnr1_symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               atom set specified by _struct_conn.ptnr1_label* to generate the
               first partner in the structure connection.
;

   #
   _item.name            "_struct_conn.ptnr1_symmetry"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__struct_conn.ptnr2_label_alt_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_struct_conn.ptnr2_label_alt_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr2_label_asym_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr2_label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conn.ptnr2_label_atom_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_struct_conn.ptnr2_label_atom_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr2_label_comp_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr2_label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conn.ptnr2_label_seq_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr2_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_conn.ptnr2_auth_asym_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr2_auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr2_auth_atom_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr2_auth_atom_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr2_auth_comp_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr2_auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr2_auth_seq_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.ptnr2_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_conn.ptnr2_role
   _item_description.description  
;              The chemical or structural role of the second partner in
               the structure connection.
;

   #
   _item.name            "_struct_conn.ptnr2_role"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_examples.case
     donor  
     acceptor  
     negative  
     positive  
     metal  
     "metal coordination"  
   #
save_
#
save__struct_conn.ptnr2_symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               atom set specified by _struct_conn.ptnr2_label* to generate the
               second partner in the structure connection.
;

   #
   _item.name            "_struct_conn.ptnr2_symmetry"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save_struct_conn_type
   _category.description     
;              Data items in the STRUCT_CONN_TYPE category record details
               about the criteria used to identify interactions between
               portions of the structure.
;

   _category.id              struct_conn_type
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_conn_type.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_conn_type.id
    _struct_conn_type.criteria
    _struct_conn_type.reference
      saltbr
     'negative to positive distance > 2.5 \%A, < 3.2 \%A'      .
      hydrog
     'NO distance > 2.5\%A, < 3.5\%A, NOC angle < 120 degrees' .
;

   #
save_
#
save__struct_conn_type.criteria
   _item_description.description  "              The criteria used to define the interaction."
   #
   _item.name            "_struct_conn_type.criteria"
   _item.category_id     struct_conn_type
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "O to N distance > 2.5 \%A, < 3.2 \%A"  
     "authors judgement"  
   #
save_
#
save__struct_conn_type.id
   _item_description.description  "              The chemical or structural type of the interaction."
   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_conn_type.id"       struct_conn_type  yes  
     "_struct_conn.conn_type_id"  struct_conn       yes  
   #
   _item_linked.child_name   "_struct_conn.conn_type_id"
   _item_linked.parent_name  "_struct_conn_type.id"
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     covale            "covalent bond"  
     disulf            "disulfide bridge"  
     hydrog            "hydrogen bond"  
     metalc            "metal coordination"  
     mismat            "mismatched base pairs"  
     saltbr            "ionic interaction"  
     modres            "covalent residue modification"  
     covale_base       "covalent modification of a nucleotide base"  
     covale_sugar      "covalent modification of a nucleotide sugar"  
     covale_phosphate  "covalent modification of a nucleotide phosphate"  
   #
save_
#
save__struct_conn_type.reference
   _item_description.description  
;              A reference that specifies the criteria used to define the
               interaction.
;

   #
   _item.name            "_struct_conn_type.reference"
   _item.category_id     struct_conn_type
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_struct_keywords
   _category.description     
;              Data items in the STRUCT_KEYWORDS category specify keywords
               that describe the chemical structure in this entry.
;

   _category.id              struct_keywords
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_keywords.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_keywords.entry_id
    _struct_keywords.text
     '5HVP' 'enzyme-inhibitor complex, aspartyl protease, static disorder'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  struct_keywords
   #
save_
#
save__struct_keywords.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_struct_keywords.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_keywords.text
   _item_description.description  "              Keywords describing this structure."
   #
   _item.name            "_struct_keywords.text"
   _item.category_id     struct_keywords
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "serine protease"  
     "inhibited complex"  
     "high-resolution refinement"  
   #
   _pdbx_item.name            "_struct_keywords.text"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_struct_keywords.text"
   _pdbx_item_description.description  "Provide the list of keywords that describe your entry (functional class, metabolic role, biological or chemical activity, structural classification, etc.). These will be used to categorize your submission (assign header, function of the small molecule, etc.), and to search the entry within the archive. The keywords should not include long phrases or sentences"
   #
   _pdbx_item_examples.name    "_struct_keywords.text"
   _pdbx_item_examples.case    "Inhibitor, Complex, Isomerase..."
   _pdbx_item_examples.detail  .
   #
save_
#
save_struct_mon_details
   _category.description     
;              Data items in the STRUCT_MON_DETAILS category record details
               about specifics of calculations summarized in data items in the
               STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can
               include the coefficients used in map calculations,
               the radii used for including points in a calculation and so on.
;

   _category.id              struct_mon_details
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_mon_details.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
save_
#
save__struct_mon_details.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_struct_mon_details.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_details.prot_cis
   _item_description.description  
;              An ideal cis peptide bond would have an omega torsion angle of
               zero. This data item gives the value in degrees by which the
               observed torsion angle can differ from 0.0 and still be
               considered cis.
;

   #
   _item.name            "_struct_mon_details.prot_cis"
   _item.category_id     struct_mon_details
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  30.0
   #
save_
#
save__struct_mon_details.RSCC
   _item_description.description  
;              This data item describes the specifics of the calculations that
               generated the values given in _struct_mon_prot.RSCC_all,
               _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The
               coefficients used to calculate the p(o) and p(c) maps should be
               given as well as the criterion for the inclusion of map grid
               points in the calculation.
;

   #
   _item.name            "_struct_mon_details.RSCC"
   _item.category_id     struct_mon_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     
;                                 The map p(o) was calculated with coefficients
                                  2F(o) - F(c) and with phase alpha(c). F(o)
                                  are the observed structure-factor amplitudes,
                                  F(c) are the amplitudes calculated from the
                                  current model and alpha(c) are the phases
                                  calculated from the current model.
                                  The map p(c) was calculated in program O using
                                  a Gaussian distribution function around the
                                  atoms in the current model.
                                  Map grid points within 1.5 A of the
                                  designated atoms were included in the
                                  calculation.
;
  
     
;                                 The map p(o) was calculated with coefficients
                                  F(o) and with phase alpha(c). F(o) are the
                                  observed structure-factor amplitudes, and
                                  alpha(c) are the phases calculated from the
                                  current model.
                                  The map p(c) was calculated with coefficients
                                  F(c) and with phases alpha(c). F(c) and
                                  alpha(c) are the structure-factor amplitudes
                                  and phases, respectively, calculated from the
                                  current model.
                                  Map grid points within a van der Waals radius
                                  of the designated atoms were included in the
                                  calculation.
;
  
   #
save_
#
save__struct_mon_details.RSR
   _item_description.description  
;              This data item describes the specifics of the calculations that
               generated the values given in _struct_mon_prot.RSR_all,
               _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The
               coefficients used to calculate the p(o) and p(c) maps should be
               given as well as the criterion for the inclusion of map grid
               points in the calculation.
;

   #
   _item.name            "_struct_mon_details.RSR"
   _item.category_id     struct_mon_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     
;                                 The map p(o) was calculated with coefficients
                                  2F(o) - F(c) and with phase alpha(c). F(o)
                                  are the observed structure-factor amplitudes,
                                  F(c) are the amplitudes calculated from the
                                  current model and alpha(c) are the phases
                                  calculated from the current model.
                                  The map p(c) was calculated in program O using
                                  a Gaussian distribution function around the
                                  atoms in the current model.
                                  Map grid points within 1.5 A of the
                                  designated atoms were included in the
                                  calculation.
;
  
     
;                                 The map p(o) was calculated with coefficients
                                  F(o) and with phase alpha(c). F(o) are the
                                  observed structure-factor amplitudes, and
                                  alpha(c) are the phases calculated from the
                                  current model.
                                  The map p(c) was calculated with coefficients
                                  F(c) and with phases alpha(c). F(c) and
                                  alpha(c) are the structure-factor amplitudes
                                  and phases, respectively, calculated from the
                                  current model.
                                  Map grid points within a van der Waals radius
                                  of the designated atoms were included in the
                                  calculation.
;
  
   #
save_
#
save_struct_mon_nucl
   _category.description     
;              Data items in the STRUCT_MON_NUCL category record details about
               structural properties of a nucleic acid when analyzed at the
               monomer level. Analogous data items for proteins are given in
               the STRUCT_MON_PROT category. For items where the value of the
               property depends on the method employed to calculate it,
               details of the method of calculation are given using data items
               in the STRUCT_MON_DETAILS category.
;

   _category.id              struct_mon_nucl
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_mon_nucl.label_alt_id"  
     "_struct_mon_nucl.label_asym_id"  
     "_struct_mon_nucl.label_comp_id"  
     "_struct_mon_nucl.label_seq_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on NDB structure BDL028.
;

   _category_examples.case    
;
    loop_
    _struct_mon_nucl.label_comp_id
    _struct_mon_nucl.label_seq_id
    _struct_mon_nucl.label_asym_id
    _struct_mon_nucl.label_alt_id
    _struct_mon_nucl.alpha
    _struct_mon_nucl.beta
    _struct_mon_nucl.gamma
    _struct_mon_nucl.delta
    _struct_mon_nucl.epsilon
    _struct_mon_nucl.zeta
    C  1 A A      .      .   29.9  131.9  222.1  174.2
    G  2 A A  334.0  130.6   33.1  125.6  167.6  270.9
    T  3 A A  258.2  178.7   101.0 114.6  216.6  259.3
    #         ---- abbreviated list -----
;

   #
save_
#
save__struct_mon_nucl.alpha
   _item_description.description  
;              The value in degrees of the backbone torsion angle alpha
               (O3'-P-O5'-C5').
;

   #
   _item.name            "_struct_mon_nucl.alpha"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.auth_asym_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_nucl.auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_mon_nucl.auth_comp_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_nucl.auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_mon_nucl.auth_seq_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_nucl.auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_mon_nucl.beta
   _item_description.description  
;              The value in degrees of the backbone torsion angle beta
               (P-O5'-C5'-C4').
;

   #
   _item.name            "_struct_mon_nucl.beta"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.chi1
   _item_description.description  
;              The value in degrees of the sugar-base torsion angle chi1
               (O4'-C1'-N1-C2).
;

   #
   _item.name            "_struct_mon_nucl.chi1"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.chi2
   _item_description.description  
;              The value in degrees of the sugar-base torsion angle chi2
               (O4'-C1'-N9-C4).
;

   #
   _item.name            "_struct_mon_nucl.chi2"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.delta
   _item_description.description  
;              The value in degrees of the backbone torsion angle delta
               (C5'-C4'-C3'-O3').
;

   #
   _item.name            "_struct_mon_nucl.delta"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.details
   _item_description.description  
;              A description of special aspects of the residue, its
               conformation, behaviour in refinement, or any other aspect
               that requires annotation.
;

   #
   _item.name            "_struct_mon_nucl.details"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  
;                                 Part of the phosphodiester backbone not in
                                  density.
;

   #
save_
#
save__struct_mon_nucl.epsilon
   _item_description.description  
;              The value in degrees of the backbone torsion angle epsilon
               (C4'-C3'-O3'-P).
;

   #
   _item.name            "_struct_mon_nucl.epsilon"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.gamma
   _item_description.description  
;              The value in degrees of the backbone torsion angle gamma
               (O5'-C5'-C4'-C3').
;

   #
   _item.name            "_struct_mon_nucl.gamma"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.label_alt_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_struct_mon_nucl.label_alt_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_nucl.label_asym_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_nucl.label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_nucl.label_comp_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_nucl.label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_nucl.label_seq_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_nucl.label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_nucl.mean_B_all
   _item_description.description  
;              The mean value of the isotropic displacement parameter
               for all atoms in the monomer.
;

   #
   _item.name            "_struct_mon_nucl.mean_B_all"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.mean_B_base
   _item_description.description  
;              The mean value of the isotropic displacement parameter
               for atoms in the base moiety of the nucleic acid monomer.
;

   #
   _item.name            "_struct_mon_nucl.mean_B_base"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.mean_B_phos
   _item_description.description  
;              The mean value of the isotropic displacement parameter
               for atoms in the phosphate moiety of the nucleic acid monomer.
;

   #
   _item.name            "_struct_mon_nucl.mean_B_phos"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.mean_B_sugar
   _item_description.description  
;              The mean value of the isotropic displacement parameter
               for atoms in the sugar moiety of the nucleic acid monomer.
;

   #
   _item.name            "_struct_mon_nucl.mean_B_sugar"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.nu0
   _item_description.description  
;              The value in degrees of the sugar torsion angle nu0
               (C4'-O4'-C1'-C2').
;

   #
   _item.name            "_struct_mon_nucl.nu0"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.nu1
   _item_description.description  
;              The value in degrees of the sugar torsion angle nu1
               (O4'-C1'-C2'-C3').
;

   #
   _item.name            "_struct_mon_nucl.nu1"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.nu2
   _item_description.description  
;              The value in degrees of the sugar torsion angle nu2
               (C1'-C2'-C3'-C4').
;

   #
   _item.name            "_struct_mon_nucl.nu2"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.nu3
   _item_description.description  
;              The value in degrees of the sugar torsion angle nu3
               (C2'-C3'-C4'-O4').
;

   #
   _item.name            "_struct_mon_nucl.nu3"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.nu4
   _item_description.description  
;              The value in degrees of the sugar torsion angle nu4
               (C3'-C4'-O4'-C1').
;

   #
   _item.name            "_struct_mon_nucl.nu4"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.P
   _item_description.description  
;              P is the phase angle of pseudorotation for five-membered rings.
               For ribose and deoxyribose sugars in nucleic
               acids
                          (tau4 +tau1)-(tau3+tau0)
               P = ATAN (-------------------------)
                           2tau2 (sin 36+sin 72)

               If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam,
               1972).

               Ref: Altona, C. & Sundaralingam, M. (1972).
               J. Am. Chem. Soc. 94, 8205-8212.
;

   #
   _item.name            "_struct_mon_nucl.P"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.RSCC_all
   _item_description.description  
;              The real-space (linear) correlation coefficient RSCC, as
               described by Jones et al. (1991), evaluated over all atoms in the
               nucleic acid monomer.

                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|
               RSCC = -------------------------------------------------
                            [ sum|p~obs~  - <p~obs~> |^2^
                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSCC. < > indicates an average and the
               sums are taken over all map grid  points near the relevant atoms.
               The radius for including grid points in the calculation should
               also be given in _struct_mon_details.RSCC.

               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
                    (1991). Acta Cryst. A47, 110-119.
;

   #
   _item.name            "_struct_mon_nucl.RSCC_all"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.RSCC_base
   _item_description.description  
;              The real-space (linear) correlation coefficient RSCC, as
               described by Jones et al. (1991), evaluated over all atoms in the
               base moiety of the nucleic acid monomer.

                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|
               RSCC = -------------------------------------------------
                            [ sum|p~obs~  - <p~obs~> |^2^
                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSCC. < > indicates an average and the
               sums are taken over all map grid  points near the relevant atoms.
               The radius for including grid points in the calculation should
               also be given in _struct_mon_details.RSCC.

               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
                    (1991). Acta Cryst. A47, 110-119.
;

   #
   _item.name            "_struct_mon_nucl.RSCC_base"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.RSCC_phos
   _item_description.description  
;              The real-space (linear) correlation coefficient RSCC, as
               described by Jones et al. (1991), evaluated over all atoms in the
               phosphate moiety of the nucleic acid monomer.

                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|
               RSCC = -------------------------------------------------
                            [ sum|p~obs~  - <p~obs~> |^2^
                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSCC. < > indicates an average and the
               sums are taken over all map grid  points near the relevant atoms.
               The radius for including grid points in the calculation should
               also be given in _struct_mon_details.RSCC.

               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
                    (1991). Acta Cryst. A47, 110-119.
;

   #
   _item.name            "_struct_mon_nucl.RSCC_phos"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.RSCC_sugar
   _item_description.description  
;              The real-space (linear) correlation coefficient RSCC, as
               described by Jones et al. (1991), evaluated over all atoms in the
               sugar moiety of the nucleic acid monomer.

                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|
               RSCC = -------------------------------------------------
                            [ sum|p~obs~  - <p~obs~> |^2^
                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSCC. < > indicates an average and the
               sums are taken over all map grid  points near the relevant atoms.
               The radius for including grid points in the calculation should
               also be given in _struct_mon_details.RSCC.

               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
                    (1991). Acta Cryst. A47, 110-119.
;

   #
   _item.name            "_struct_mon_nucl.RSCC_sugar"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.RSR_all
   _item_description.description  
;              The real-space residual RSR, as described by Branden & Jones
               (1990), evaluated over all atoms in the nucleic acid monomer.

                     sum|p~obs~ - p~calc~|
               RSR = ---------------------
                     sum|p~obs~ + p~calc~|

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSR. The sums are taken over all map grid
               points near the relevant atoms. The radius for including grid
               points in the calculation should also be given in
               _struct_mon_details.RSR.

               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
                    687-689.
;

   #
   _item.name            "_struct_mon_nucl.RSR_all"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.RSR_base
   _item_description.description  
;              The real-space residual RSR, as described by Branden & Jones
               (1990), evaluated over all atoms in the base moiety of the
               nucleic acid monomer.

                     sum|p~obs~ - p~calc~|
               RSR = ---------------------
                     sum|p~obs~ + p~calc~|

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSR. The sums are taken over all map grid
               points near the relevant atoms. The radius for including grid
               points in the calculation should also be given in
               _struct_mon_details.RSR.

               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
                    687-689.
;

   #
   _item.name            "_struct_mon_nucl.RSR_base"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.RSR_phos
   _item_description.description  
;              The real-space residual RSR, as described by Branden & Jones
               (1990), evaluated over all atoms in the phosphate moiety of the
               nucleic acid monomer.

                     sum|p~obs~ - p~calc~|
               RSR = ---------------------
                     sum|p~obs~ + p~calc~|

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSR. The sums are taken over all map grid
               points near the relevant atoms. The radius for including grid
               points in the calculation should also be given in
               _struct_mon_details.RSR.

               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
                    687-689.
;

   #
   _item.name            "_struct_mon_nucl.RSR_phos"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.RSR_sugar
   _item_description.description  
;              The real-space residual RSR, as described by Branden & Jones
               (1990), evaluated over all atoms in the sugar moiety of the
               nucleic acid monomer.

                     sum|p~obs~ - p~calc~|
               RSR = ---------------------
                     sum|p~obs~ + p~calc~|

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSR. The sums are taken over all map grid
               points near the relevant atoms. The radius for including grid
               points in the calculation should also be given in
               _struct_mon_details.RSR.

               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
                    687-689.
;

   #
   _item.name            "_struct_mon_nucl.RSR_sugar"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_nucl.tau0
   _item_description.description  
;              The value in degrees of the sugar torsion angle tau0
               (C4'-O4'-C1'-C2').
;

   #
   _item.name            "_struct_mon_nucl.tau0"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.tau1
   _item_description.description  
;              The value in degrees of the sugar torsion angle tau1
               (O4'-C1'-C2'-C3').
;

   #
   _item.name            "_struct_mon_nucl.tau1"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.tau2
   _item_description.description  
;              The value in degrees of the sugar torsion angle tau2
               (C1'-C2'-C3'-C4').
;

   #
   _item.name            "_struct_mon_nucl.tau2"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.tau3
   _item_description.description  
;              The value in degrees of the sugar torsion angle tau3
               (C2'-C3'-C4'-O4').
;

   #
   _item.name            "_struct_mon_nucl.tau3"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.tau4
   _item_description.description  
;              The value in degrees of the sugar torsion angle tau4
               (C3'-C4'-O4'-C1').
;

   #
   _item.name            "_struct_mon_nucl.tau4"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.taum
   _item_description.description  
;              The maximum amplitude of puckering. This is derived from the
               pseudorotation value P and the torsion angles in the ribose
               ring.

               Tau2= Taum cosP
               Tau3= Taum cos(P+144)
               Tau4= Taum cos(P+288)
               Tau0= Taum cos(P+ 72)
               Tau1= Taum cos(P+216)
;

   #
   _item.name            "_struct_mon_nucl.taum"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_nucl.zeta
   _item_description.description  
;              The value in degrees of the backbone torsion angle zeta
               (C3'-O3'-P-O5').
;

   #
   _item.name            "_struct_mon_nucl.zeta"
   _item.category_id     struct_mon_nucl
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save_struct_mon_prot
   _category.description     
;              Data items in the STRUCT_MON_PROT category record details about
               structural properties of a protein when analyzed at the monomer
               level. Analogous data items for nucleic acids are given in the
               STRUCT_MON_NUCL category. For items where the value of the
               property depends on the method employed to calculate it,
               details of the method of calculation are given using data items
               in the STRUCT_MON_DETAILS category.
;

   _category.id              struct_mon_prot
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_mon_prot.label_alt_id"  
     "_struct_mon_prot.label_asym_id"  
     "_struct_mon_prot.label_comp_id"  
     "_struct_mon_prot.label_seq_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for protein NS1.
                This example provides details for residue ARG 35.
;

   _category_examples.case    
;
    _struct_mon_prot.label_comp_id    ARG
    _struct_mon_prot.label_seq_id      35
    _struct_mon_prot.label_asym_id      A
    _struct_mon_prot.label_alt_id       A
    _struct_mon_prot.chi1            -67.9
    _struct_mon_prot.chi2           -174.7
    _struct_mon_prot.chi3            -67.7
    _struct_mon_prot.chi4            -86.3
    _struct_mon_prot.chi5              4.2
    _struct_mon_prot.RSCC_all          0.90
    _struct_mon_prot.RSR_all           0.18
    _struct_mon_prot.mean_B_all        30.0
    _struct_mon_prot.mean_B_main       25.0
    _struct_mon_prot.mean_B_side       35.1
    _struct_mon_prot.omega            180.1
    _struct_mon_prot.phi              -60.3
    _struct_mon_prot.psi              -46.0
;

   #
save_
#
save__struct_mon_prot.chi1
   _item_description.description  
;              The value in degrees of the side-chain torsion angle chi1, for
               those residues containing such an angle.
;

   #
   _item.name            "_struct_mon_prot.chi1"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_prot.chi2
   _item_description.description  
;              The value in degrees of the side-chain torsion angle chi2, for
               those residues containing such an angle.
;

   #
   _item.name            "_struct_mon_prot.chi2"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_prot.chi3
   _item_description.description  
;              The value in degrees of the side-chain torsion angle chi3, for
               those residues containing such an angle.
;

   #
   _item.name            "_struct_mon_prot.chi3"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_prot.chi4
   _item_description.description  
;              The value in degrees of the side-chain torsion angle chi4, for
               those residues containing such an angle.
;

   #
   _item.name            "_struct_mon_prot.chi4"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_prot.chi5
   _item_description.description  
;              The value in degrees of the side-chain torsion angle chi5, for
               those residues containing such an angle.
;

   #
   _item.name            "_struct_mon_prot.chi5"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_prot.details
   _item_description.description  
;              A description of special aspects of the residue, its
               conformation, behaviour in refinement, or any other aspect that
               requires annotation.
;

   #
   _item.name            "_struct_mon_prot.details"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_examples.case
     "very poor density"  
     
;                                 The side chain of this density may occupy
                                  alternative conformations, but alternative
                                  conformations were not fit in this model.
;
  
     
;                                 This residue has a close contact with the
                                  bound inhibitor, which may account for
                                  the nonstandard conformation of the side
                                  chain.
;
  
   #
save_
#
save__struct_mon_prot.label_alt_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_struct_mon_prot.label_alt_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_prot.label_asym_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot.label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_prot.label_comp_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot.label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_prot.label_seq_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot.label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_prot.auth_asym_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot.auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_mon_prot.auth_comp_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot.auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_mon_prot.auth_seq_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot.auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_mon_prot.RSCC_all
   _item_description.description  
;              The real-space (linear) correlation coefficient RSCC, as
               described by Jones et al. (1991),  evaluated over all atoms
               in the monomer.

                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|
               RSCC = -------------------------------------------------
                            [ sum|p~obs~  - <p~obs~> |^2^
                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSCC. < > indicates an average and the
               sums are taken over all map grid  points near the relevant atoms.
               The radius for including grid points in the calculation should
               also be given in _struct_mon_details.RSCC.

               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
                    (1991). Acta Cryst. A47, 110-119.
;

   #
   _item.name            "_struct_mon_prot.RSCC_all"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_prot.RSCC_main
   _item_description.description  
;              The real-space (linear) correlation coefficient RSCC, as
               described by Jones et al. (1991), evaluated over all atoms
               in the main chain of the monomer.

                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|
               RSCC = -------------------------------------------------
                            [ sum|p~obs~  - <p~obs~> |^2^
                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSCC. < > indicates an average and the
               sums are taken over all map grid  points near the relevant atoms.
               The radius for including grid points in the calculation should
               also be given in _struct_mon_details.RSCC.

               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
                    (1991). Acta Cryst. A47, 110-119.
;

   #
   _item.name            "_struct_mon_prot.RSCC_main"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_prot.RSCC_side
   _item_description.description  
;              The real-space (linear) correlation coefficient RSCC, as
               described by Jones et al. (1991), evaluated over all atoms
               in the side chain of the monomer.

                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|
               RSCC = -------------------------------------------------
                            [ sum|p~obs~  - <p~obs~> |^2^
                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSCC. < > indicates an average and the
               sums are taken over all map grid  points near the relevant atoms.
               The radius for including grid points in the calculation should
               also be given in _struct_mon_details.RSCC.

               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
                    (1991). Acta Cryst. A47, 110-119.
;

   #
   _item.name            "_struct_mon_prot.RSCC_side"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_prot.RSR_all
   _item_description.description  
;              The real-space residual RSR, as described by Branden & Jones
               (1990), evaluated over all atoms in the monomer.

                     sum|p~obs~ - p~calc~|
               RSR = ---------------------
                     sum|p~obs~ + p~calc~|

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSR. The sums are taken over all map grid
               points near the relevant atoms. The radius for including grid
               points in the calculation should also be given in
               _struct_mon_details.RSR.

               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
                    687-689.
;

   #
   _item.name            "_struct_mon_prot.RSR_all"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_prot.RSR_main
   _item_description.description  
;              The real-space residual RSR, as described by Branden & Jones
               (1990), evaluated over all atoms in the main chain of the
               monomer.

                     sum|p~obs~ - p~calc~|
               RSR = ---------------------
                     sum|p~obs~ + p~calc~|

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSR. The sums are taken over all map grid
               points near the relevant atoms. The radius for including grid
               points in the calculation should also be given in
               _struct_mon_details.RSR.

               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
                    687-689.
;

   #
   _item.name            "_struct_mon_prot.RSR_main"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_prot.RSR_side
   _item_description.description  
;              The real-space residual RSR, as described by Branden & Jones
               (1990), evaluated over all atoms in the side chain of the
               monomer.

                     sum|p~obs~ - p~calc~|
               RSR = ---------------------
                     sum|p~obs~ + p~calc~|

               p~obs~  = the density in an 'experimental' map
               p~calc~ = the density in a 'calculated' map

               sum is taken over the specified grid points

               Details of how these maps were calculated should be given
               in _struct_mon_details.RSR. The sums are taken over all map grid
               points near the relevant atoms. The radius for including grid
               points in the calculation should also be given in
               _struct_mon_details.RSR.

               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
                    687-689.
;

   #
   _item.name            "_struct_mon_prot.RSR_side"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_prot.mean_B_all
   _item_description.description  
;              The mean value of the isotropic displacement parameter for all
               atoms in the monomer.
;

   #
   _item.name            "_struct_mon_prot.mean_B_all"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_prot.mean_B_main
   _item_description.description  
;              The mean value of the isotropic displacement parameter for atoms
               in the main chain of the monomer.
;

   #
   _item.name            "_struct_mon_prot.mean_B_main"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_prot.mean_B_side
   _item_description.description  
;              The mean value of the isotropic displacement parameter for atoms
               in the side chain of the monomer.
;

   #
   _item.name            "_struct_mon_prot.mean_B_side"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_mon_prot.omega
   _item_description.description  "              The value in degrees of the main-chain torsion angle omega."
   #
   _item.name            "_struct_mon_prot.omega"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_prot.phi
   _item_description.description  "              The value in degrees of the main-chain torsion angle phi."
   #
   _item.name            "_struct_mon_prot.phi"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__struct_mon_prot.psi
   _item_description.description  "              The value in degrees of the main-chain torsion angle psi."
   #
   _item.name            "_struct_mon_prot.psi"
   _item.category_id     struct_mon_prot
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save_struct_mon_prot_cis
   _category.description     
;              Data items in the STRUCT_MON_PROT_CIS category identify
               monomers that have been found to have the peptide bond in the cis
               conformation. The criterion used to select residues to be
               designated as containing cis peptide bonds is given in
               _struct_mon_details.prot_cis.
;

   _category.id              struct_mon_prot_cis
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_mon_prot_cis.pdbx_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield,
                Profy & Wilson [Science (1994),  264,  82-85].
;

   _category_examples.case    
;
    loop_
    _struct_mon_prot_cis.pdbx_id
    _struct_mon_prot_cis.label_comp_id
    _struct_mon_prot_cis.label_seq_id
    _struct_mon_prot_cis.label_asym_id
    _struct_mon_prot_cis.label_alt_id
    _struct_mon_prot_cis.pdbx_PDB_model_num
   1  PRO   8  L . 1
   2  PRO  77  L . 1
   3  PRO  95  L . 1
   4  PRO 141  L . 1
     #  -----   abbreviated  -----
;

   #
save_
#
save__struct_mon_prot_cis.label_alt_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_struct_mon_prot_cis.label_alt_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_prot_cis.label_asym_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot_cis.label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_prot_cis.label_comp_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot_cis.label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_prot_cis.label_seq_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot_cis.label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_mon_prot_cis.auth_asym_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot_cis.auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_mon_prot_cis.auth_comp_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot_cis.auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_mon_prot_cis.auth_seq_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_mon_prot_cis.auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save_struct_ncs_dom
   _category.description     
;              Data items in the STRUCT_NCS_DOM category record information
               about the domains in an ensemble of domains related by one or
               more noncrystallographic symmetry operators.

               A domain need not correspond to a complete polypeptide chain;
               it can be composed of one or more segments in a single chain,
               or by segments from more than one chain.
;

   _category.id              struct_ncs_dom
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_ncs_dom.id"  
     "_struct_ncs_dom.pdbx_ens_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the collagen-like
                peptide, HYP-.
;

   _category_examples.case    
;
    loop_
    _struct_ncs_dom.id
    _struct_ncs_dom.pdbx_ens_id
    _struct_ncs_dom.details
     d1 1  'Chains A, B, and C'
     d2 1  'Chains D, E, and F'
;

   #
save_
#
save__struct_ncs_dom.details
   _item_description.description  
;              A description of special aspects of the structural elements that
               comprise a domain in an ensemble of domains related by
               noncrystallographic symmetry.
;

   #
   _item.name            "_struct_ncs_dom.details"
   _item.category_id     struct_ncs_dom
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The loop between residues 18 and 23 in this
                                  domain interacts with a symmetry-related
                                  molecule, and thus deviates significantly from
                                  the noncrystallographic threefold.
;

   #
save_
#
save__struct_ncs_dom.id
   _item_description.description  
;              The value of _struct_ncs_dom.id must uniquely identify a
               record in the STRUCT_NCS_DOM list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_ncs_dom.id"            struct_ncs_dom      yes  
     "_struct_ncs_dom_lim.dom_id"    struct_ncs_dom_lim  yes  
     "_struct_ncs_ens_gen.dom_id_1"  struct_ncs_ens_gen  yes  
     "_struct_ncs_ens_gen.dom_id_2"  struct_ncs_ens_gen  yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_struct_ncs_dom_lim.dom_id"    "_struct_ncs_dom.id"  
     "_struct_ncs_ens_gen.dom_id_1"  "_struct_ncs_dom.id"  
     "_struct_ncs_ens_gen.dom_id_2"  "_struct_ncs_dom.id"  
   #
   _item_type.code  code
   #
save_
#
save_struct_ncs_dom_lim
   _category.description     
;              Data items in the STRUCT_NCS_DOM_LIM category identify the
               start and end points of polypeptide chain segments
               that form all or part of a domain in an ensemble of domains
               related by noncrystallographic symmetry.
;

   _category.id              struct_ncs_dom_lim
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_ncs_dom_lim.dom_id"  
     "_struct_ncs_dom_lim.pdbx_ens_id"  
     "_struct_ncs_dom_lim.pdbx_component_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the collagen-like
                peptide, HYP-.
;

   _category_examples.case    
;
    loop_
    _struct_ncs_dom_lim.dom_id
    _struct_ncs_dom_lim.pdbx_ens_id
    _struct_ncs_dom_lim.pdbx_component_id
    _struct_ncs_dom_lim.beg_label_alt_id
    _struct_ncs_dom_lim.beg_label_asym_id
    _struct_ncs_dom_lim.beg_label_comp_id
    _struct_ncs_dom_lim.beg_label_seq_id
    _struct_ncs_dom_lim.end_label_alt_id
    _struct_ncs_dom_lim.end_label_asym_id
    _struct_ncs_dom_lim.end_label_comp_id
    _struct_ncs_dom_lim.end_label_seq_id
     d1 1 1 .  A PRO  1  . A GLY  29
     d1 1 2 .  B PRO  31 . B GLY  59
     d1 1 3 .  C PRO  61 . B GLY  89
     d2 1 1 .  D PRO  91 . D GLY 119
     d2 1 2 .  E PRO 121 . E GLY 149
     d2 1 3 .  F PRO 151 . F GLY 179
;

   #
save_
#
save__struct_ncs_dom_lim.beg_label_alt_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.
;

   #
   _item.name            "_struct_ncs_dom_lim.beg_label_alt_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.beg_label_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.

               This data item is a pointer to _struct_asym.id in the
               STRUCT_ASYM category.
;

   #
   _item.name            "_struct_ncs_dom_lim.beg_label_asym_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_ncs_dom_lim.beg_label_asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
save_
#
save__struct_ncs_dom_lim.beg_label_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.
;

   #
   _item.name            "_struct_ncs_dom_lim.beg_label_comp_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.beg_label_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.
;

   #
   _item.name            "_struct_ncs_dom_lim.beg_label_seq_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__struct_ncs_dom_lim.beg_auth_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.
;

   #
   _item.name            "_struct_ncs_dom_lim.beg_auth_asym_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.beg_auth_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.
;

   #
   _item.name            "_struct_ncs_dom_lim.beg_auth_comp_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.beg_auth_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_ncs_dom_lim.beg_auth_seq_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.dom_id
   _item_description.description  
;              This data item is a pointer to _struct_ncs_dom.id in the
               STRUCT_NCS_DOM category.
;

   #
   _item.name            "_struct_ncs_dom_lim.dom_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.end_label_alt_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.
;

   #
   _item.name            "_struct_ncs_dom_lim.end_label_alt_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.end_label_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.

               This data item is a pointer to _struct_asym.id in the
               STRUCT_ASYM category.
;

   #
   _item.name            "_struct_ncs_dom_lim.end_label_asym_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_ncs_dom_lim.end_label_asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
save_
#
save__struct_ncs_dom_lim.end_label_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.
;

   #
   _item.name            "_struct_ncs_dom_lim.end_label_comp_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.end_label_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.
;

   #
   _item.name            "_struct_ncs_dom_lim.end_label_seq_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__struct_ncs_dom_lim.end_auth_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.
;

   #
   _item.name            "_struct_ncs_dom_lim.end_auth_asym_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.end_auth_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.
;

   #
   _item.name            "_struct_ncs_dom_lim.end_auth_comp_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.end_auth_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.
;

   #
   _item.name            "_struct_ncs_dom_lim.end_auth_seq_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_dom_lim.selection_details
   _item_description.description  
;              A text description of the selection of residues that
               correspond to this domain.
;

   #
   _item.name            "_struct_ncs_dom_lim.selection_details"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_struct_ncs_ens
   _category.description     
;              Data items in the STRUCT_NCS_ENS category record information
               about ensembles of domains related by noncrystallographic
               symmetry. The point group of the ensemble when taken as a
               whole may be specified, as well as any special aspects of the
               ensemble that require description.
;

   _category.id              struct_ncs_ens
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_ncs_ens.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the collagen-like
                peptide, HYP-.
;

   _category_examples.case    
;
    _struct_ncs_ens.id          en1
    _struct_ncs_ens.details
    ; The ensemble represents the pseudo-twofold symmetry
      between domains d1 and d2.
    ;
;

   #
save_
#
save__struct_ncs_ens.details
   _item_description.description  "              A description of special aspects of the ensemble."
   #
   _item.name            "_struct_ncs_ens.details"
   _item.category_id     struct_ncs_ens
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The ensemble has a slight translation between
                                  domains 1 and 4, but overall it can accurately
                                  be described as point group 222
;

   #
save_
#
save__struct_ncs_ens.id
   _item_description.description  
;              The value of _struct_ncs_ens.id must uniquely identify a
               record in the STRUCT_NCS_ENS list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_ncs_ens.id"          struct_ncs_ens      yes  
     "_struct_ncs_ens_gen.ens_id"  struct_ncs_ens_gen  yes  
   #
   _item_linked.child_name   "_struct_ncs_ens_gen.ens_id"
   _item_linked.parent_name  "_struct_ncs_ens.id"
   #
   _item_type.code  code
   #
save_
#
save__struct_ncs_ens.point_group
   _item_description.description  
;              The point group of the ensemble of structural elements related by
               one or more noncrystallographic symmetry operations. The
               relationships need not be precise; this data item is intended
               to give a rough description of the noncrystallographic symmetry
               relationships.
;

   #
   _item.name            "_struct_ncs_ens.point_group"
   _item.category_id     struct_ncs_ens
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     3           
     422         
     non-proper  
   #
save_
#
save_struct_ncs_ens_gen
   _category.description     
;              Data items in the STRUCT_NCS_ENS_GEN category list domains
               related by a noncrystallographic symmetry operation and
               identify the operator.
;

   _category.id              struct_ncs_ens_gen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_ncs_ens_gen.ens_id"  
     "_struct_ncs_ens_gen.dom_id_1"  
     "_struct_ncs_ens_gen.dom_id_2"  
     "_struct_ncs_ens_gen.oper_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the collagen-like
                peptide, HYP-.
;

   _category_examples.case    
;
    _struct_ncs_ens_gen.dom_id_1   d1
    _struct_ncs_ens_gen.dom_id_2   d2
    _struct_ncs_ens_gen.ens_id     en1
    _struct_ncs_ens_gen.oper_id    1
;

   #
save_
#
save__struct_ncs_ens_gen.dom_id_1
   _item_description.description  
;              The identifier for the domain that will remain unchanged by the
               transformation operator.

               This data item is a pointer to _struct_ncs_dom.id in the
               STRUCT_NCS_DOM category.
;

   #
   _item.name            "_struct_ncs_ens_gen.dom_id_1"
   _item.mandatory_code  yes
   #
save_
#
save__struct_ncs_ens_gen.dom_id_2
   _item_description.description  
;              The identifier for the domain that will be transformed by
               application of the transformation operator.

               This data item is a pointer to _struct_ncs_dom.id in the
               STRUCT_NCS_DOM category.
;

   #
   _item.name            "_struct_ncs_ens_gen.dom_id_2"
   _item.mandatory_code  yes
   #
save_
#
save__struct_ncs_ens_gen.ens_id
   _item_description.description  
;              This data item is a pointer to _struct_ncs_ens.id in the
               STRUCT_NCS_ENS category.
;

   #
   _item.name            "_struct_ncs_ens_gen.ens_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_ncs_ens_gen.oper_id
   _item_description.description  
;              This data item is a pointer to _struct_ncs_oper.id in the
               STRUCT_NCS_OPER category.
;

   #
   _item.name            "_struct_ncs_ens_gen.oper_id"
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save_struct_ncs_oper
   _category.description     
;              Data items in the STRUCT_NCS_OPER category describe the
               noncrystallographic symmetry operations.

               Each operator is specified as a matrix and a subsequent
               translation vector. Operators need not represent proper
               rotations.
;

   _category.id              struct_ncs_oper
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_ncs_oper.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for the protein NS1.
;

   _category_examples.case    
;
    _struct_ncs_oper.id              1
    _struct_ncs_oper.code            given
    _struct_ncs_oper.matrix[1][1]    0.247
    _struct_ncs_oper.matrix[1][2]    0.935
    _struct_ncs_oper.matrix[1][3]    0.256
    _struct_ncs_oper.matrix[2][1]    0.929
    _struct_ncs_oper.matrix[2][2]    0.153
    _struct_ncs_oper.matrix[2][3]    0.337
    _struct_ncs_oper.matrix[3][1]    0.276
    _struct_ncs_oper.matrix[3][2]    0.321
    _struct_ncs_oper.matrix[3][3]   -0.906
    _struct_ncs_oper.vector[1]      -8.253
    _struct_ncs_oper.vector[2]     -11.743
    _struct_ncs_oper.vector[3]      -1.782
    _struct_ncs_oper.details
    ; Matrix and translation vector for pseudo-twofold operation.
    ;
;

   #
save_
#
save__struct_ncs_oper.code
   _item_description.description  
;              A code to indicate whether this operator describes a
               relationship between coordinates all of which are given in the
               data block (in which case the value of code is 'given'), or
               whether the operator is used to generate new coordinates from
               those that are given in the data block (in which case the value
               of code is 'generate').
;

   #
   _item.name            "_struct_ncs_oper.code"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     given     
;                                 operator relates coordinates given in the
                                  data block
;
  
     generate  
;                                 operator generates new coordinates from
                                  those given in the data block
;
  
   #
save_
#
save__struct_ncs_oper.details
   _item_description.description  
;              A description of special aspects of the noncrystallographic
               symmetry operator.
;

   #
   _item.name            "_struct_ncs_oper.details"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The operation is given as a precise threefold
                                  rotation, despite the fact the best rms
                                  fit between domain 1 and domain 2 yields a
                                  rotation of 119.7 degrees and a translation
                                  of 0.13 angstroms.
;

   #
save_
#
save__struct_ncs_oper.id
   _item_description.description  
;              The value of _struct_ncs_oper.id must uniquely identify a
               record in the STRUCT_NCS_OPER list.

               Note that for PDB _struct_ncs_oper.id must be a number.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_ncs_oper.id"          struct_ncs_oper     yes  
     "_struct_ncs_ens_gen.oper_id"  struct_ncs_ens_gen  yes  
   #
   _item_linked.child_name   "_struct_ncs_ens_gen.oper_id"
   _item_linked.parent_name  "_struct_ncs_oper.id"
   #
   _item_type.code  int
   #
save_
#
save__struct_ncs_oper.matrix[1][1]
   _item_description.description  
;              The [1][1] element of the 3x3 matrix component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.matrix[1][1]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.matrix[1][2]
   _item_description.description  
;              The [1][2] element of the 3x3 matrix component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.matrix[1][2]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.matrix[1][3]
   _item_description.description  
;              The [1][3] element of the 3x3 matrix component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.matrix[1][3]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.matrix[2][1]
   _item_description.description  
;              The [2][1] element of the 3x3 matrix component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.matrix[2][1]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.matrix[2][2]
   _item_description.description  
;              The [2][2] element of the 3x3 matrix component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.matrix[2][2]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.matrix[2][3]
   _item_description.description  
;              The [2][3] element of the 3x3 matrix component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.matrix[2][3]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.matrix[3][1]
   _item_description.description  
;              The [3][1] element of the 3x3 matrix component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.matrix[3][1]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.matrix[3][2]
   _item_description.description  
;              The [3][2] element of the 3x3 matrix component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.matrix[3][2]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.matrix[3][3]
   _item_description.description  
;              The [3][3] element of the 3x3 matrix component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.matrix[3][3]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.vector[1]
   _item_description.description  
;              The [1] element of the three-element vector component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.vector[1]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.vector[2]
   _item_description.description  
;              The [2] element of the three-element vector component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.vector[2]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_oper.vector[3]
   _item_description.description  
;              The [3] element of the three-element vector component of a
               noncrystallographic symmetry operation.
;

   #
   _item.name            "_struct_ncs_oper.vector[3]"
   _item.category_id     struct_ncs_oper
   _item.mandatory_code  yes
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save_struct_ref
   _category.description     
;              Data items in the STRUCT_REF category allow the author of a
               data block to relate the entities or biological units
               described in the data block to information archived in external
               databases.

               For references to the sequence of a polymer, the value of
               the data item _struct_ref.seq_align is used to indicate
               whether the correspondence between the sequence of the entity
               or biological unit in the data block and the sequence in the
               referenced database entry is 'complete' or 'partial'. If
               this value is 'partial', the region (or regions) of the
               alignment may be delimited using data items in the
               STRUCT_REF_SEQ category.

               Similarly, the value of _struct_ref.seq_dif is used to indicate
               whether the two sequences contain point differences. If the
               value is 'yes', the differences may be identified and annotated
               using data items in the STRUCT_REF_SEQ_DIF category.
;

   _category.id              struct_ref
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_ref.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_ref.id
    _struct_ref.entity_id
    _struct_ref.biol_id
    _struct_ref.db_name
    _struct_ref.db_code
    _struct_ref.seq_align
    _struct_ref.seq_dif
    _struct_ref.details
      1   1  .  'Genbank'  '12345' 'entire' 'yes' .
      2   .  2  'PDB'      '1ABC'  .        .
    ; The structure of the closely related compound,
      isobutyryl-pepstatin (pepstatin A) in complex with
      rhizopuspepsin
    ;
;

   #
save_
#
save__struct_ref.biol_id
   _item_description.description  
;              This data item is a pointer to _struct_biol.id in the
               STRUCT_BIOL category.
;

   #
   _item.name            "_struct_ref.biol_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_ref.db_code
   _item_description.description  
;              The code for this entity or biological unit or for a closely
               related entity or biological unit in the named database.
;

   #
   _item.name            "_struct_ref.db_code"
   _item.category_id     struct_ref
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     1ABC    
     ABCDEF  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_struct_ref.db_code"
   #
save_
#
save__struct_ref.db_name
   _item_description.description  
;              The name of the database containing reference information about
               this entity or biological unit.
;

   #
   _item.name            "_struct_ref.db_name"
   _item.category_id     struct_ref
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     PDB      
     CSD      
     Genbank  
   #
   _pdbx_item_description.name         "_struct_ref.db_name"
   _pdbx_item_description.description  "The name of the database from which the sequence reference is derived"
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_struct_ref.db_name"
   #
save_
#
save__struct_ref.details
   _item_description.description  
;              A description of special aspects of the relationship between
               the entity or biological unit described in the data block and
               that in the referenced database entry.
;

   #
   _item.name            "_struct_ref.details"
   _item.category_id     struct_ref
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_struct_ref.details"
   #
save_
#
save__struct_ref.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_struct_ref.entity_id"
   _item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_struct_ref.entity_id"
   _pdbx_item_description.description  "The numerical identifier of a unique polymeric sequence within the entry"
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_struct_ref.entity_id"
   #
save_
#
save__struct_ref.id
   _item_description.description  
;              The value of _struct_ref.id must uniquely identify a record
               in the STRUCT_REF list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_ref.id"          struct_ref      yes  
     "_struct_ref_seq.ref_id"  struct_ref_seq  yes  
   #
   _item_linked.child_name   "_struct_ref_seq.ref_id"
   _item_linked.parent_name  "_struct_ref.id"
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_struct_ref.id"
   #
save_
#
save__struct_ref.seq_align
   _item_description.description  
;              A flag to indicate the scope of the alignment between the
               sequence of the entity or biological unit described in the data
               block and that in the referenced database entry. 'entire'
               indicates that alignment spans the entire length of both
               sequences (although point differences may occur and can be
               annotated using the data items in the STRUCT_REF_SEQ_DIF
               category). 'partial' indicates a partial alignment. The region
               (or regions) of the alignment may be delimited using data items
               in the STRUCT_REF_SEQ category. This data item may also take
               the value '.', indicating that the reference is not to a
               sequence.
;

   #
   _item.name            "_struct_ref.seq_align"
   _item.category_id     struct_ref
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     complete  "alignment is complete"  
     partial   "alignment is partial"  
   #
save_
#
save__struct_ref.seq_dif
   _item_description.description  
;              A flag to indicate the presence ('yes') or absence ('no') of
               point differences between the sequence of the entity or
               biological unit described in the data block and that in
               the referenced database entry. This data item may also
               take the value '.', indicating that the reference is not to a
               sequence.
;

   #
   _item.name            "_struct_ref.seq_dif"
   _item.category_id     struct_ref
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "there are no point differences"  
     n    'abbreviation for "no"'  
     yes  "there are point difference"  
     y    'abbreviation for "yes"'  
   #
save_
#
save_struct_ref_seq
   _category.description     
;              Data items in the STRUCT_REF_SEQ category provide a mechanism
               for indicating and annotating a region (or regions) of alignment
               between the sequence of an entity or biological unit described
               in the data block and the sequence in the referenced database
               entry.
;

   _category.id              struct_ref_seq
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_ref_seq.align_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on the sequence alignment of CHER from M. xantus
                (36 to 288) and CHER from S. typhimurium (18 to 276).
;

   _category_examples.case    
;
    _struct_ref_seq.align_id          alg1
    _struct_ref_seq.ref_id            seqdb1
    _struct_ref_seq.seq_align_beg     36
    _struct_ref_seq.seq_align_end     288
    _struct_ref_seq.db_align_beg      18
    _struct_ref_seq.db_align_end      276
    _struct_ref_seq.details
    ; The alignment contains 3 gaps larger than 2 residues
    ;
;

   #
save_
#
save__struct_ref_seq.align_id
   _item_description.description  
;              The value of _struct_ref_seq.align_id must uniquely identify a
               record in the STRUCT_REF_SEQ list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_ref_seq.align_id"      struct_ref_seq      yes  
     "_struct_ref_seq_dif.align_id"  struct_ref_seq_dif  yes  
   #
   _item_linked.child_name   "_struct_ref_seq_dif.align_id"
   _item_linked.parent_name  "_struct_ref_seq.align_id"
   #
   _item_type.code  code
   #
save_
#
save__struct_ref_seq.db_align_beg
   _item_description.description  
;              The sequence position in the referenced database entry
               at which the alignment begins.
;

   #
   _item.name            "_struct_ref_seq.db_align_beg"
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__struct_ref_seq.db_align_end
   _item_description.description  
;              The sequence position in the referenced database entry
               at which the alignment ends.
;

   #
   _item.name            "_struct_ref_seq.db_align_end"
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__struct_ref_seq.details
   _item_description.description  "              A description of special aspects of the sequence alignment."
   #
   _item.name            "_struct_ref_seq.details"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__struct_ref_seq.ref_id
   _item_description.description  
;              This data item is a pointer to _struct_ref.id in the
               STRUCT_REF category.
;

   #
   _item.name            "_struct_ref_seq.ref_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_ref_seq.seq_align_beg
   _item_description.description  
;              The sequence position in the entity or biological unit described
                in the data block at which the alignment begins.

               This data item is a pointer to _entity_poly_seq.num in the
               ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_struct_ref_seq.seq_align_beg"
   _item.mandatory_code  yes
   #
save_
#
save__struct_ref_seq.seq_align_end
   _item_description.description  
;              The sequence position in the entity or biological unit described
               in the data block at which the alignment ends.

               This data item is a pointer to _entity_poly_seq.num in the
               ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_struct_ref_seq.seq_align_end"
   _item.mandatory_code  yes
   #
save_
#
save_struct_ref_seq_dif
   _category.description     
;              Data items in the STRUCT_REF_SEQ_DIF category provide a
               mechanism for indicating and annotating point differences
               between the sequence of the entity or biological unit described
               in the data block and the sequence of the referenced database
               entry.
;

   _category.id              struct_ref_seq_dif
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_ref_seq_dif.pdbx_ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on laboratory records for CAP-DNA complex.
;

   _category_examples.case    
;
    _struct_ref_seq_dif.pdbx_ordinal 1
    _struct_ref_seq_dif.align_id    algn2
    _struct_ref_seq_dif.seq_num     181
    _struct_ref_seq_dif.db_mon_id   GLU
    _struct_ref_seq_dif.mon_id      PHE
    _struct_ref_seq_dif.details
    ; A point mutation was introduced in the CAP at position 181
      substituting PHE for GLU.
    ;
;

   #
save_
#
save__struct_ref_seq_dif.align_id
   _item_description.description  
;              This data item is a pointer to _struct_ref_seq.align_id in
               the STRUCT_REF_SEQ  category.
;

   #
   _item.name            "_struct_ref_seq_dif.align_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_ref_seq_dif.db_mon_id
   _item_description.description  
;              The monomer type found at this position in the referenced
               database entry.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_struct_ref_seq_dif.db_mon_id"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _pdbx_item_description.name         "_struct_ref_seq_dif.db_mon_id"
   _pdbx_item_description.description  "The wwPDB chemical component dictionary 3-letter identifier for the discrepant residue in the database sequence reference"
   #
save_
#
save__struct_ref_seq_dif.details
   _item_description.description  
;              A description of special aspects of the point differences
               between the sequence of the entity or biological unit described
               in the data block and that in the referenced database entry.
;

   #
   _item.name            "_struct_ref_seq_dif.details"
   _item.category_id     struct_ref_seq_dif
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_struct_ref_seq_dif.details"
   _pdbx_item_description.description  "The description of the sequence discrepancy.  If the nature of the sequence discrepancy is not described by any of the enumerated options, details should be entered in the available text box."
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_struct_ref_seq_dif.details"  "engineered mutation"                  .  
     "_struct_ref_seq_dif.details"  "cloning artifact"                     .  
     "_struct_ref_seq_dif.details"  variant                                .  
     "_struct_ref_seq_dif.details"  "expression tag"                       .  
     "_struct_ref_seq_dif.details"  insertion                              .  
     "_struct_ref_seq_dif.details"  deletion                               .  
     "_struct_ref_seq_dif.details"  chromophore                            .  
     "_struct_ref_seq_dif.details"  linker                                 .  
     "_struct_ref_seq_dif.details"  conflict                               .  
     "_struct_ref_seq_dif.details"  acetylation                            .  
     "_struct_ref_seq_dif.details"  amidation                              .  
     "_struct_ref_seq_dif.details"  "initiating methionine"                .  
     "_struct_ref_seq_dif.details"  "modified residue"                     .  
     "_struct_ref_seq_dif.details"  microheterogeneity                     .  
     "_struct_ref_seq_dif.details"  "microheterogeneity/modified residue"  .  
   #
save_
#
save__struct_ref_seq_dif.mon_id
   _item_description.description  
;              The monomer type found at this position in the sequence of
               the entity or biological unit described in this data block.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_struct_ref_seq_dif.mon_id"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _pdbx_item_description.name         "_struct_ref_seq_dif.mon_id"
   _pdbx_item_description.description  "The reported wwPDB chemical component dictionary 3-letter identifier for the discrepant residue"
   #
save_
#
save__struct_ref_seq_dif.seq_num
   _item_description.description  
;              This data item is a pointer to _entity_poly_seq.num in the
               ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_struct_ref_seq_dif.seq_num"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_struct_sheet
   _category.description     
;              Data items in the STRUCT_SHEET category record details about
               the beta-sheets.
;

   _category.id              struct_sheet
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_sheet.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - simple beta-barrel.

N  O    N  O    N  O    N  O    N  O    N  O
 10--11--12--13--14--15--16--17--18--19--20  strand_a
    N  O    N  O    N  O    N  O    N  O
    /  \    /  \    /  \    /  \    /  \
N  O    N  O    N  O    N  O    N  O    N  O
 30--31--32--33--34--35--36--37--38--39--40  strand_b
    N  O    N  O    N  O    N  O    N  O
    /  \    /  \    /  \    /  \    /  \
N  O    N  O    N  O    N  O    N  O    N  O
 50--51--52--53--54--55--56--57--58--59--60  strand_c
    N  O    N  O    N  O    N  O    N  O
    /  \    /  \    /  \    /  \    /  \
N  O    N  O    N  O    N  O    N  O    N  O
 70--71--72--73--74--75--76--77--78--79--80  strand_d
    N  O    N  O    N  O    N  O    N  O
    /  \    /  \    /  \    /  \    /  \
N  O    N  O    N  O    N  O    N  O    N  O
 90--91--92--93--94--95--96--97--98--99-100  strand_e
    N  O    N  O    N  O    N  O    N  O
    /  \    /  \    /  \    /  \    /  \
N  O    N  O    N  O    N  O    N  O    N  O
110-111-112-113-114-115-116-117-118-119-120  strand_f
    N  O    N  O    N  O    N  O    N  O
    /  \    /  \    /  \    /  \    /  \
N  O    N  O    N  O    N  O    N  O    N  O
130-131-132-133-134-135-136-137-138-139-140  strand_g
     N  O    N  O    N  O    N  O    N  O
   /  \    /  \    /  \    /  \    /  \
N  O    N  O    N  O    N  O    N  O    N  O
150-151-152-153-154-155-156-157-158-159-160  strand_h
     N  O    N  O    N  O    N  O    N  O
   /  \    /  \    /  \    /  \    /  \
;
  
;
    _struct_sheet.id                sheet_1
    _struct_sheet.type             'beta-barrel'
    _struct_sheet.number_strands    8
    _struct_sheet.details           .
;
  
     
;
    Example 2 - five stranded mixed-sense sheet with one two-piece strand.

      N  O    N  O    N  O    N  O
  -10--11--12--13--14--15--16--17--18->  strand_a
  N  O    N  O    N  O    N  O    N  O
  |  |    |  |    |  |    |  |    |  |
  O  N    O  N    O  N    O  N    O  N
<-119-118-117-116-115-114-113-112-111-110-  strand_b
      O  N    O  N    O  N    O  N    O  N
          \  /   \   /   \   /   \   /   \
          O  N    O  N    O  N    O  N    O  N    O  N
         <-41--40--39--38--37--36--35--34--33--32--31--30-  strand_c
              O  N    O  N    O  N    O  N    O  N    O  N
              |  |    |  |    |  |    |  |    |  |    |  |
              N  O    N  O    N  O    N  O    N  O    N  O
   strand_d1  -50--51--52->   -90--91--92--93--95--95--96--97->  strand_d2
                  N  O            N  O    N  O    N  O    N  O
                  |  |    |  |    |  |    |  |    |  |    |  |
                  O  N    O  N    O  N    O  N    O  N    O  N
                 <-80--79--78--77--76--75--74--73--72--71--70-   strand_e
                      O  N    O  N    O  N    O  N    O  N
;
  
;
    _struct_sheet.id                sheet_2
    _struct_sheet.type             'five stranded, mixed-sense'
    _struct_sheet.number_strands    5
    _struct_sheet.details          'strand_d is in two pieces'
;
  
   #
save_
#
save__struct_sheet.details
   _item_description.description  "              A description of special aspects of the beta-sheet."
   #
   _item.name            "_struct_sheet.details"
   _item.category_id     struct_sheet
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__struct_sheet.id
   _item_description.description  
;              The value of _struct_sheet.id must uniquely identify a record in
               the STRUCT_SHEET list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_sheet.id"                 struct_sheet           yes  
     "_struct_sheet_hbond.sheet_id"     struct_sheet_hbond     yes  
     "_struct_sheet_order.sheet_id"     struct_sheet_order     yes  
     "_struct_sheet_range.sheet_id"     struct_sheet_range     yes  
     "_struct_sheet_topology.sheet_id"  struct_sheet_topology  yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_struct_sheet_hbond.sheet_id"     "_struct_sheet.id"  
     "_struct_sheet_order.sheet_id"     "_struct_sheet.id"  
     "_struct_sheet_range.sheet_id"     "_struct_sheet.id"  
     "_struct_sheet_topology.sheet_id"  "_struct_sheet.id"  
   #
   _item_type.code  code
   #
save_
#
save__struct_sheet.number_strands
   _item_description.description  
;            The number of strands in the sheet. If a given range of residues
             bulges out from the strands, it is still counted as one strand.
             If a strand is composed of two different regions of polypeptide,
             it is still counted as one strand, as long as the proper hydrogen-
             bonding connections are made to adjacent strands.
;

   #
   _item.name            "_struct_sheet.number_strands"
   _item.category_id     struct_sheet
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__struct_sheet.type
   _item_description.description  "              A simple descriptor for the type of the sheet."
   #
   _item.name            "_struct_sheet.type"
   _item.category_id     struct_sheet
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     jelly-roll  
     "Rossmann fold"  
     "beta barrel"  
   #
save_
#
save_struct_sheet_hbond
   _category.description     
;              Data items in the STRUCT_SHEET_HBOND category record details
               about the hydrogen bonding between residue ranges in a beta-
               sheet. It is necessary to treat hydrogen bonding independently
               of the designation of ranges, because the hydrogen bonding may
               begin in different places for the interactions of a given strand
               with the one preceding it and the one following it in the sheet.
;

   _category.id              struct_sheet_hbond
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_sheet_hbond.sheet_id"  
     "_struct_sheet_hbond.range_id_1"  
     "_struct_sheet_hbond.range_id_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - simple beta-barrel.
;
  
;
    loop_
    _struct_sheet_hbond.sheet_id
    _struct_sheet_hbond.range_id_1
    _struct_sheet_hbond.range_id_2
    _struct_sheet_hbond.range_1_beg_label_seq_id
    _struct_sheet_hbond.range_1_beg_label_atom_id
    _struct_sheet_hbond.range_2_beg_label_seq_id
    _struct_sheet_hbond.range_2_beg_label_atom_id
    _struct_sheet_hbond.range_1_end_label_seq_id
    _struct_sheet_hbond.range_1_end_label_atom_id
    _struct_sheet_hbond.range_2_end_label_seq_id
    _struct_sheet_hbond.range_2_end_label_atom_id
     sheet_1  strand_a  strand_b   11  N   30  O   19  O   40  N
     sheet_1  strand_b  strand_c   31  N   50  O   39  O   60  N
     sheet_1  strand_c  strand_d   51  N   70  O   59  O   80  N
     sheet_1  strand_d  strand_e   71  N   90  O   89  O  100  N
     sheet_1  strand_e  strand_f   91  N  110  O   99  O  120  N
     sheet_1  strand_f  strand_g  111  N  130  O  119  O  140  N
     sheet_1  strand_g  strand_h  131  N  150  O  139  O  160  N
     sheet_1  strand_h  strand_a  151  N   10  O  159  O  180  N
;
  
     
;
    Example 2 - five stranded mixed-sense sheet with one two-piece strand.
;
  
;
    loop_
    _struct_sheet_hbond.sheet_id
    _struct_sheet_hbond.range_id_1
    _struct_sheet_hbond.range_id_2
    _struct_sheet_hbond.range_1_beg_label_seq_id
    _struct_sheet_hbond.range_1_beg_label_atom_id
    _struct_sheet_hbond.range_2_beg_label_seq_id
    _struct_sheet_hbond.range_2_beg_label_atom_id
    _struct_sheet_hbond.range_1_end_label_seq_id
    _struct_sheet_hbond.range_1_end_label_atom_id
    _struct_sheet_hbond.range_2_end_label_seq_id
    _struct_sheet_hbond.range_2_end_label_atom_id
     sheet_2  strand_a   strand_b    20  N  119  O  18  O  111  N
     sheet_2  strand_b   strand_c   110  N   33  O 118  N   41  O
     sheet_2  strand_c   strand_d1   38  N   52  O  40  O   50  N
     sheet_2  strand_c   strand_d2   30  N   96  O  36  O   90  N
     sheet_2  strand_d1  strand_e    51  N   80  O  51  O   80  N
     sheet_2  strand_d2  strand_e    91  N   76  O  97  O   70  N
;
  
   #
save_
#
save__struct_sheet_hbond.range_1_beg_label_atom_id
   _item_description.description  
;              A component of the identifier for the residue for the first
               partner of the first hydrogen bond between two residue ranges
               in a sheet.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_1_beg_label_atom_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.range_1_beg_label_seq_id
   _item_description.description  
;              A component of the identifier for the residue for the first
               partner of the first hydrogen bond between two residue ranges
               in a sheet.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_1_beg_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.range_1_end_label_atom_id
   _item_description.description  
;              A component of the identifier for the residue for the first
               partner of the last hydrogen bond between two residue ranges in
               a sheet.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_1_end_label_atom_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.range_1_end_label_seq_id
   _item_description.description  
;              A component of the identifier for the residue for the first
               partner of the last hydrogen bond between two residue ranges in
               a sheet.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_1_end_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.range_2_beg_label_atom_id
   _item_description.description  
;              A component of the identifier for the residue for the second
               partner of the first hydrogen bond between two residue ranges
               in a sheet.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_2_beg_label_atom_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.range_2_beg_label_seq_id
   _item_description.description  
;              A component of the identifier for the residue for the second
               partner of the first hydrogen bond between two residue ranges
               in a sheet.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_2_beg_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.range_2_end_label_atom_id
   _item_description.description  
;              A component of the identifier for the residue for the second
               partner of the last hydrogen bond between two residue ranges in
               a sheet.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_2_end_label_atom_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.range_2_end_label_seq_id
   _item_description.description  
;              A component of the identifier for the residue for the second
               partner of the last hydrogen bond between two residue ranges in
               a sheet.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_2_end_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.range_1_beg_auth_atom_id
   _item_description.description  
;              A component of the identifier for the residue for the first
               partner of the first hydrogen bond between two residue ranges
               in a sheet.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_1_beg_auth_atom_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_hbond.range_1_beg_auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue for the first
               partner of the first hydrogen bond between two residue ranges
               in a sheet.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_1_beg_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_hbond.range_1_end_auth_atom_id
   _item_description.description  
;              A component of the identifier for the residue for the first
               partner of the last hydrogen bond between two residue ranges in
               a sheet.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_1_end_auth_atom_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_hbond.range_1_end_auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue for the first
               partner of the last hydrogen bond between two residue ranges in
               a sheet.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_1_end_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_hbond.range_2_beg_auth_atom_id
   _item_description.description  
;              A component of the identifier for the residue for the second
               partner of the first hydrogen bond between two residue ranges
               in a sheet.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_2_beg_auth_atom_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_hbond.range_2_beg_auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue for the second
               partner of the first hydrogen bond between two residue ranges
               in a sheet.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_2_beg_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_hbond.range_2_end_auth_atom_id
   _item_description.description  
;              A component of the identifier for the residue for the second
               partner of the last hydrogen bond between two residue ranges in
               a sheet.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_2_end_auth_atom_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_hbond.range_2_end_auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue for the second
               partner of the last hydrogen bond between two residue ranges in
               a sheet.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_2_end_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_hbond.range_id_1
   _item_description.description  
;              This data item is a pointer to _struct_sheet_range.id in
               the STRUCT_SHEET_RANGE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_id_1"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.range_id_2
   _item_description.description  
;              This data item is a pointer to _struct_sheet_range.id in
               the STRUCT_SHEET_RANGE category.
;

   #
   _item.name            "_struct_sheet_hbond.range_id_2"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_hbond.sheet_id
   _item_description.description  
;              This data item is a pointer to _struct_sheet.id in the
               STRUCT_SHEET category.
;

   #
   _item.name            "_struct_sheet_hbond.sheet_id"
   _item.mandatory_code  yes
   #
save_
#
save_struct_sheet_order
   _category.description     
;              Data items in the STRUCT_SHEET_ORDER category record details
               about the order of the residue ranges that form a beta-sheet.
               All order links are pairwise and the specified pairs are
               assumed to be adjacent to one another in the sheet. These data
               items are an alternative to the STRUCT_SHEET_TOPOLOGY data
               items and they allow all manner of sheets to be described.
;

   _category.id              struct_sheet_order
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_sheet_order.sheet_id"  
     "_struct_sheet_order.range_id_1"  
     "_struct_sheet_order.range_id_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - simple beta-barrel.
;
  
;
    loop_
    _struct_sheet_order.sheet_id
    _struct_sheet_order.range_id_1
    _struct_sheet_order.range_id_2
    _struct_sheet_order.offset
    _struct_sheet_order.sense
     sheet_1  strand_a  strand_b  +1  parallel
     sheet_1  strand_b  strand_c  +1  parallel
     sheet_1  strand_c  strand_d  +1  parallel
     sheet_1  strand_d  strand_e  +1  parallel
     sheet_1  strand_e  strand_f  +1  parallel
     sheet_1  strand_f  strand_g  +1  parallel
     sheet_1  strand_g  strand_h  +1  parallel
     sheet_1  strand_h  strand_a  +1  parallel
;
  
     
;
    Example 2 - five stranded mixed-sense sheet with one two-piece strand.
;
  
;
    loop_
    _struct_sheet_order.sheet_id
    _struct_sheet_order.range_id_1
    _struct_sheet_order.range_id_2
    _struct_sheet_order.offset
    _struct_sheet_order.sense
     sheet_2  strand_a   strand_b    +1 anti-parallel
     sheet_2  strand_b   strand_c    +1 parallel
     sheet_2  strand_c   strand_d1   +1 anti-parallel
     sheet_2  strand_c   strand_d2   +1 anti-parallel
     sheet_2  strand_d1  strand_e    +1 anti-parallel
     sheet_2  strand_d2  strand_e    +1 anti-parallel
;
  
   #
save_
#
save__struct_sheet_order.offset
   _item_description.description  
;              Designates the relative position in the sheet, plus or minus, of
               the second residue range to the first.
;

   #
   _item.name            "_struct_sheet_order.offset"
   _item.category_id     struct_sheet_order
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__struct_sheet_order.range_id_1
   _item_description.description  
;              This data item is a pointer to _struct_sheet_range.id in
               the STRUCT_SHEET_RANGE category.
;

   #
   _item.name            "_struct_sheet_order.range_id_1"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_order.range_id_2
   _item_description.description  
;              This data item is a pointer to _struct_sheet_range.id in
               the STRUCT_SHEET_RANGE category.
;

   #
   _item.name            "_struct_sheet_order.range_id_2"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_order.sense
   _item_description.description  
;              A flag to indicate whether the two designated residue ranges are
               parallel or antiparallel to one another.
;

   #
   _item.name            "_struct_sheet_order.sense"
   _item.category_id     struct_sheet_order
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     parallel       
     anti-parallel  
   #
save_
#
save__struct_sheet_order.sheet_id
   _item_description.description  
;              This data item is a pointer to _struct_sheet.id in the
               STRUCT_SHEET category.
;

   #
   _item.name            "_struct_sheet_order.sheet_id"
   _item.mandatory_code  yes
   #
save_
#
save_struct_sheet_range
   _category.description     
;              Data items in the STRUCT_SHEET_RANGE category record details
               about the residue ranges that form a beta-sheet. Residues are
               included in a range if they made beta-sheet-type hydrogen-bonding
               interactions with at least one adjacent strand and if there are
               at least two residues in the range.
;

   _category.id              struct_sheet_range
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_sheet_range.sheet_id"  
     "_struct_sheet_range.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - simple beta-barrel.
;
  
;
    loop_
    _struct_sheet_range.sheet_id
    _struct_sheet_range.id
    _struct_sheet_range.beg_label_comp_id
    _struct_sheet_range.beg_label_asym_id
    _struct_sheet_range.beg_label_seq_id
    _struct_sheet_range.end_label_comp_id
    _struct_sheet_range.end_label_asym_id
    _struct_sheet_range.end_label_seq_id
    _struct_sheet_range.symmetry
     sheet_1  strand_a  ala  A   20  ala  A   30  1_555
     sheet_1  strand_b  ala  A   40  ala  A   50  1_555
     sheet_1  strand_c  ala  A   60  ala  A   70  1_555
     sheet_1  strand_d  ala  A   80  ala  A   90  1_555
     sheet_1  strand_e  ala  A  100  ala  A  110  1_555
     sheet_1  strand_f  ala  A  120  ala  A  130  1_555
     sheet_1  strand_g  ala  A  140  ala  A  150  1_555
     sheet_1  strand_h  ala  A  160  ala  A  170  1_555
;
  
     
;
    Example 2 - five stranded mixed-sense sheet with one two-piece strand.
;
  
;
    loop_
    _struct_sheet_range.sheet_id
    _struct_sheet_range.id
    _struct_sheet_range.beg_label_comp_id
    _struct_sheet_range.beg_label_asym_id
    _struct_sheet_range.beg_label_seq_id
    _struct_sheet_range.end_label_comp_id
    _struct_sheet_range.end_label_asym_id
    _struct_sheet_range.end_label_seq_id
    _struct_sheet_range.symmetry
     sheet_2  strand_a   ala  A  10  ala  A  18  1_555
     sheet_2  strand_b   ala  A 110  ala  A 119  1_555
     sheet_2  strand_c   ala  A  30  ala  A  41  1_555
     sheet_2  strand_d1  ala  A  50  ala  A  52  1_555
     sheet_2  strand_d2  ala  A  90  ala  A  97  1_555
     sheet_2  strand_e   ala  A  70  ala  A  80  1_555
;
  
   #
save_
#
save__struct_sheet_range.beg_label_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range begins.

               This data item is a pointer to _struct_asym.id in the
               STRUCT_ASYM category.
;

   #
   _item.name            "_struct_sheet_range.beg_label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_range.beg_label_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range begins.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_struct_sheet_range.beg_label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_range.beg_label_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range begins.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_range.beg_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_range.end_label_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range ends.

               This data item is a pointer to _struct_asym.id in the
               STRUCT_ASYM category.
;

   #
   _item.name            "_struct_sheet_range.end_label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_range.end_label_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range ends.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_struct_sheet_range.end_label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_range.end_label_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range ends.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_range.end_label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_range.beg_auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_range.beg_auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_range.beg_auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range begins.

               This data item is a pointer to _atom_site.auth_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_range.beg_auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_range.beg_auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_range.beg_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_range.end_auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range ends.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_range.end_auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_range.end_auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range ends.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_range.end_auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_range.end_auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta-sheet range ends.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_sheet_range.end_auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_sheet_range.id
   _item_description.description  
;              The value of _struct_sheet_range.id must uniquely identify a
               range in a given sheet in the STRUCT_SHEET_RANGE list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_sheet_range.id"             struct_sheet_range     yes  
     "_struct_sheet_hbond.range_id_1"     struct_sheet_hbond     yes  
     "_struct_sheet_hbond.range_id_2"     struct_sheet_hbond     yes  
     "_struct_sheet_order.range_id_1"     struct_sheet_order     yes  
     "_struct_sheet_order.range_id_2"     struct_sheet_order     yes  
     "_struct_sheet_topology.range_id_1"  struct_sheet_topology  yes  
     "_struct_sheet_topology.range_id_2"  struct_sheet_topology  yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_struct_sheet_hbond.range_id_1"     "_struct_sheet_range.id"  
     "_struct_sheet_hbond.range_id_2"     "_struct_sheet_range.id"  
     "_struct_sheet_order.range_id_1"     "_struct_sheet_range.id"  
     "_struct_sheet_order.range_id_2"     "_struct_sheet_range.id"  
     "_struct_sheet_topology.range_id_1"  "_struct_sheet_range.id"  
     "_struct_sheet_topology.range_id_2"  "_struct_sheet_range.id"  
   #
   _item_type.code  code
   #
save_
#
save__struct_sheet_range.sheet_id
   _item_description.description  
;              This data item is a pointer to _struct_sheet.id in the
               STRUCT_SHEET category.
;

   #
   _item.name            "_struct_sheet_range.sheet_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_range.symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               residues delimited by the start and end designators in
               order to generate the appropriate strand in this sheet.
;

   #
   _item.name            "_struct_sheet_range.symmetry"
   _item.category_id     struct_sheet_range
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
save_
#
save_struct_sheet_topology
   _category.description     
;              Data items in the STRUCT_SHEET_TOPOLOGY category record details
               about the topology of the residue ranges that form a beta-sheet.
               All topology links are pairwise and the specified pairs are
               assumed to be successive in the amino-acid sequence. These
               data items are useful in describing various simple and complex
               folds, but they become inadequate when the strands in the sheet
               come from more than one chain. The
               STRUCT_SHEET_ORDER data items can be used to describe
               single- and multiple-chain-containing sheets.
;

   _category.id              struct_sheet_topology
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_sheet_topology.sheet_id"  
     "_struct_sheet_topology.range_id_1"  
     "_struct_sheet_topology.range_id_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - simple beta-barrel.
;
  
;
    loop_
    _struct_sheet_topology.sheet_id
    _struct_sheet_topology.range_id_1
    _struct_sheet_topology.range_id_2
    _struct_sheet_topology.offset
    _struct_sheet_topology.sense
     sheet_1  strand_a  strand_b  +1  parallel
     sheet_1  strand_b  strand_c  +1  parallel
     sheet_1  strand_c  strand_d  +1  parallel
     sheet_1  strand_d  strand_e  +1  parallel
     sheet_1  strand_e  strand_f  +1  parallel
     sheet_1  strand_f  strand_g  +1  parallel
     sheet_1  strand_g  strand_h  +1  parallel
     sheet_1  strand_h  strand_a  +1  parallel
;
  
     
;
    Example 2 - five stranded mixed-sense sheet with one two-piece strand.
;
  
;
    loop_
    _struct_sheet_topology.sheet_id
    _struct_sheet_topology.range_id_1
    _struct_sheet_topology.range_id_2
    _struct_sheet_topology.offset
    _struct_sheet_topology.sense
     sheet_2  strand_a   strand_c    +2 anti-parallel
     sheet_2  strand_c   strand_d1   +1 anti-parallel
     sheet_2  strand_d1  strand_e    +1 anti-parallel
     sheet_2  strand_e   strand_d2   -1 anti-parallel
     sheet_2  strand_d2  strand_b    -2 anti-parallel
;
  
   #
save_
#
save__struct_sheet_topology.offset
   _item_description.description  
;              Designates the relative position in the sheet, plus or minus, of
               the second residue range to the first.
;

   #
   _item.name            "_struct_sheet_topology.offset"
   _item.category_id     struct_sheet_topology
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__struct_sheet_topology.range_id_1
   _item_description.description  
;              This data item is a pointer to _struct_sheet_range.id in
               the STRUCT_SHEET_RANGE category.
;

   #
   _item.name            "_struct_sheet_topology.range_id_1"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_topology.range_id_2
   _item_description.description  
;              This data item is a pointer to _struct_sheet_range.id in
               the STRUCT_SHEET_RANGE category.
;

   #
   _item.name            "_struct_sheet_topology.range_id_2"
   _item.mandatory_code  yes
   #
save_
#
save__struct_sheet_topology.sense
   _item_description.description  
;              A flag to indicate whether the two designated residue ranges are
               parallel or antiparallel to one another.
;

   #
   _item.name            "_struct_sheet_topology.sense"
   _item.category_id     struct_sheet_topology
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     parallel       
     anti-parallel  
   #
save_
#
save__struct_sheet_topology.sheet_id
   _item_description.description  
;              This data item is a pointer to _struct_sheet.id in the
               STRUCT_SHEET category.
;

   #
   _item.name            "_struct_sheet_topology.sheet_id"
   _item.mandatory_code  yes
   #
save_
#
save_struct_site
   _category.description     
;              Data items in the STRUCT_SITE category record details about
               portions of the structure that contribute to structurally
               relevant sites (e.g. active sites, substrate-binding subsites,
               metal-coordination sites).
;

   _category.id              struct_site
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_site.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _pdbx_category_description.id           struct_site
   _pdbx_category_description.description  "Ligand binding sites. Ligand binding site records are used to annotate the binding environment of any non-polymeric heterogen.  SITE records will define any interacting residues, based on a distance cutoff from a ligand. They can be generated by the author and/or by software and an evidence code (_struct_site.pdbx_evidence_code)  has been added to identify whether the SITE records is software calculated or author provided."
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_site.id
    _struct_site.details
     'P2 site C'
    ; residues with a contact < 3.7 \%A to an atom in the P2
      moiety of the inhibitor in the conformation with
      _struct_asym.id = C
    ;
     'P2 site D'
    ; residues with a contact < 3.7 \%A to an atom in the P1
      moiety of the inhibitor in the conformation with
      _struct_asym.id = D)
    ;
;

   #
save_
#
save__struct_site.details
   _item_description.description  "              A description of special aspects of the site."
   #
   _item.name            "_struct_site.details"
   _item.category_id     struct_site
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__struct_site.id
   _item_description.description  
;              The value of _struct_site.id must uniquely identify a record in
               the STRUCT_SITE list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_struct_site.id"                struct_site           yes  
     "_struct_site_gen.site_id"       struct_site_gen       yes  
     "_struct_site_keywords.site_id"  struct_site_keywords  yes  
     "_struct_site_view.site_id"      struct_site_view      yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_struct_site_gen.site_id"       "_struct_site.id"  
     "_struct_site_keywords.site_id"  "_struct_site.id"  
     "_struct_site_view.site_id"      "_struct_site.id"  
   #
   _item_type.code  line
   #
save_
#
save_struct_site_gen
   _category.description     
;              Data items in the STRUCT_SITE_GEN category record details about
               the generation of portions of the structure that contribute to
               structurally relevant sites.
;

   _category.id              struct_site_gen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_site_gen.id"  
     "_struct_site_gen.site_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_site_gen.id
    _struct_site_gen.site_id
    _struct_site_gen.label_comp_id
    _struct_site_gen.label_asym_id
    _struct_site_gen.label_seq_id
    _struct_site_gen.symmetry
    _struct_site_gen.details
      1  1  VAL  A   32  1_555  .
      2  1  ILE  A   47  1_555  .
      3  1  VAL  A   82  1_555  .
      4  1  ILE  A   84  1_555  .
      5  2  VAL  B  232  1_555  .
      6  2  ILE  B  247  1_555  .
      7  2  VAL  B  282  1_555  .
      8  2  ILE  B  284  1_555  .
;

   #
   _pdbx_category_description.id           struct_site_gen
   _pdbx_category_description.description  "Ligand binding sites. Ligand binding site records are used to annotate the binding environment of any non-polymeric heterogen.  SITE records will define any interacting residues, based on a distance cutoff from a ligand. They can be generated by the author and/or by software and an evidence code (_struct_site.pdbx_evidence_code)  has been added to identify whether the SITE records is software calculated or author provided."
   #
save_
#
save__struct_site_gen.details
   _item_description.description  
;              A description of special aspects of the symmetry generation of
               this portion of the structural site.
;

   #
   _item.name            "_struct_site_gen.details"
   _item.category_id     struct_site_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The zinc atom lies on a special position;
                                  application of symmetry elements to generate
                                  the insulin hexamer will generate excess zinc
                                  atoms, which must be removed by hand.
;

   #
save_
#
save__struct_site_gen.id
   _item_description.description  
;              The value of _struct_site_gen.id must uniquely identify a record
               in the STRUCT_SITE_GEN list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_struct_site_gen.id"
   _item.category_id     struct_site_gen
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__struct_site_gen.label_alt_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_struct_site_gen.label_alt_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_site_gen.label_asym_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site_gen.label_asym_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_site_gen.label_atom_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_struct_site_gen.label_atom_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_site_gen.label_comp_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site_gen.label_comp_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_site_gen.label_seq_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site_gen.label_seq_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_site_gen.auth_asym_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site_gen.auth_asym_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_site_gen.auth_atom_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site_gen.auth_atom_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_site_gen.auth_comp_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site_gen.auth_comp_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_site_gen.auth_seq_id
   _item_description.description  
;              A component of the identifier for participants in the site.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site_gen.auth_seq_id"
   _item.mandatory_code  no
   #
save_
#
save__struct_site_gen.site_id
   _item_description.description  
;              This data item is a pointer to _struct_site.id in the STRUCT_SITE
               category.
;

   #
   _item.name            "_struct_site_gen.site_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_site_gen.symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               atom set specified by _struct_site_gen.label* to generate a
               portion of the site.
;

   #
   _item.name            "_struct_site_gen.symmetry"
   _item.category_id     struct_site_gen
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save_struct_site_keywords
   _category.description     
;              Data items in the STRUCT_SITE_KEYWORDS category record
               keywords describing the site.
;

   _category.id              struct_site_keywords
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_struct_site_keywords.site_id"  
     "_struct_site_keywords.text"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _struct_site_keywords.site_id
    _struct_site_keywords.text
     'P2 site C'  'binding site'
     'P2 site C'  'binding pocket'
     'P2 site C'  'P2 site'
     'P2 site C'  'P2 pocket'
     'P2 site D'  'binding site'
     'P2 site D'  'binding pocket'
     'P2 site D'  'P2 site'
     'P2 site D'  'P2 pocket'
;

   #
save_
#
save__struct_site_keywords.site_id
   _item_description.description  
;              This data item is a pointer to _struct_site.id in the STRUCT_SITE
               category.
;

   #
   _item.name            "_struct_site_keywords.site_id"
   _item.mandatory_code  yes
   #
save_
#
save__struct_site_keywords.text
   _item_description.description  "              Keywords describing this site."
   #
   _item.name            "_struct_site_keywords.text"
   _item.category_id     struct_site_keywords
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "active site"  
     "binding pocket"  
     "Ca coordination"  
   #
save_
#
save_struct_site_view
   _category.description     
;              Data items in the STRUCT_SITE_VIEW category record details
               about how to draw and annotate an informative view of the
               site.
;

   _category.id              struct_site_view
   _category.mandatory_code  no
   #
   _category_key.name  "_struct_site_view.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 - based on NDB structure GDL001 by Coll, Aymami,
                Van Der Marel, Van Boom, Rich & Wang
                [Biochemistry (1989), 28, 310-320].
;

   _category_examples.case    
;
    _struct_site_view.id                    1
    _struct_site_view.rot_matrix[1][1]      0.132
    _struct_site_view.rot_matrix[1][2]      0.922
    _struct_site_view.rot_matrix[1][3]     -0.363
    _struct_site_view.rot_matrix[2][1]      0.131
    _struct_site_view.rot_matrix[2][2]     -0.380
    _struct_site_view.rot_matrix[2][3]     -0.916
    _struct_site_view.rot_matrix[3][1]     -0.982
    _struct_site_view.rot_matrix[3][2]      0.073
    _struct_site_view.rot_matrix[3][3]     -0.172
    _struct_site_view.details
    ; This view highlights the site of ATAT-Netropsin
      interaction.
    ;
;

   #
save_
#
save__struct_site_view.details
   _item_description.description  
;              A description of special aspects of this view of the
               site. This data item can be used as a figure legend.
;

   #
   _item.name            "_struct_site_view.details"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The active site has been oriented with the
                                  specificity pocket on the right and the active
                                  site machinery on the left.
;

   #
save_
#
save__struct_site_view.id
   _item_description.description  
;              The value of _struct_site_view.id must uniquely identify a
               record in the STRUCT_SITE_VIEW list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_struct_site_view.id"
   _item.category_id     struct_site_view
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Figure 1"  
     "unliganded enzyme"  
     "view down enzyme active site"  
   #
save_
#
save__struct_site_view.rot_matrix[1][1]
   _item_description.description  
;              The [1][1] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_SITE_GEN category to an orientation useful for
               visualizing the site. The conventions used in the rotation are
               described in _struct_site_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_site_view.rot_matrix[1][1]"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_site_view.rot_matrix[1][2]
   _item_description.description  
;              The [1][2] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_SITE_GEN category to an orientation useful for
               visualizing the site. The conventions used in the rotation are
               described in _struct_site_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_site_view.rot_matrix[1][2]"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_site_view.rot_matrix[1][3]
   _item_description.description  
;              The [1][3] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_SITE_GEN category to an orientation useful for
               visualizing the site. The conventions used in the rotation are
               described in _struct_site_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_site_view.rot_matrix[1][3]"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_site_view.rot_matrix[2][1]
   _item_description.description  
;              The [2][1] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_SITE_GEN category to an orientation useful for
               visualizing the site. The conventions used in the rotation are
               described in _struct_site_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_site_view.rot_matrix[2][1]"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_site_view.rot_matrix[2][2]
   _item_description.description  
;              The [2][2] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_SITE_GEN category to an orientation useful for
               visualizing the site. The conventions used in the rotation are
               described in _struct_site_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_site_view.rot_matrix[2][2]"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_site_view.rot_matrix[2][3]
   _item_description.description  
;              The [2][3] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_SITE_GEN category to an orientation useful for
               visualizing the site. The conventions used in the rotation are
               described in _struct_site_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_site_view.rot_matrix[2][3]"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_site_view.rot_matrix[3][1]
   _item_description.description  
;              The [3][1] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_SITE_GEN category to an orientation useful for
               visualizing the site. The conventions used in the rotation are
               described in _struct_site_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_site_view.rot_matrix[3][1]"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_site_view.rot_matrix[3][2]
   _item_description.description  
;              The [3][2] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_SITE_GEN category to an orientation useful for
               visualizing the site. The conventions used in the rotation are
               described in _struct_site_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_site_view.rot_matrix[3][2]"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_site_view.rot_matrix[3][3]
   _item_description.description  
;              The [3][3] element of the matrix used to rotate the subset of the
               Cartesian coordinates in the ATOM_SITE category identified in the
               STRUCT_SITE_GEN category an orientation useful for visualizing
               the site. The conventions used in the rotation are
               described in _struct_site_view.details.

               |x'|                         |11 12 13| |x|
               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
               |z'|                         |31 32 33| |z|
;

   #
   _item.name            "_struct_site_view.rot_matrix[3][3]"
   _item.category_id     struct_site_view
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__struct_site_view.site_id
   _item_description.description  
;              This data item is a pointer to _struct_site.id in the STRUCT_SITE
               category.
;

   #
   _item.name            "_struct_site_view.site_id"
   _item.mandatory_code  yes
   #
save_
#
save_symmetry
   _category.description     
;              Data items in the SYMMETRY category record details about the
               space-group symmetry.
;

   _category.id              symmetry
   _category.mandatory_code  no
   #
   _category_key.name  "_symmetry.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     symmetry_group   
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    _symmetry.entry_id                     '5HVP'
    _symmetry.cell_setting                 orthorhombic
    _symmetry.Int_Tables_number            18
    _symmetry.space_group_name_H-M         'P 21 21 2'
;

   #
save_
#
save__symmetry.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_symmetry.entry_id"
   _item.mandatory_code  yes
   #
save_
#
save__symmetry.cell_setting
   _item_description.description  "              The cell settings for this space-group symmetry."
   #
   _item.name            "_symmetry.cell_setting"
   _item.category_id     symmetry
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_symmetry_cell_setting"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     triclinic     
     monoclinic    
     orthorhombic  
     tetragonal    
     rhombohedral  
     trigonal      
     hexagonal     
     cubic         
   #
save_
#
save__symmetry.Int_Tables_number
   _item_description.description  
;              Space-group number from International Tables for Crystallography
               Vol. A (2002).
;

   #
   _item.name            "_symmetry.Int_Tables_number"
   _item.category_id     symmetry
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_symmetry_Int_Tables_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  int
   #
save_
#
save__symmetry.space_group_name_Hall
   _item_description.description  
;              Space-group symbol as described by Hall (1981). This symbol
               gives the space-group setting explicitly. Leave spaces between
               the separate components of the symbol.

               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum
               (1981) A37, 921.
;

   #
   _item.name            "_symmetry.space_group_name_Hall"
   _item.category_id     symmetry
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_symmetry_space_group_name_Hall"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "-P 2ac 2n"  
     '-R 3 2"'  
     "P 61 2 2 (0 0 -1)"  
   #
save_
#
save__symmetry.space_group_name_H-M
   _item_description.description  
;              Hermann-Mauguin space-group symbol. Note that the
               Hermann-Mauguin symbol does not necessarily contain complete
               information about the symmetry and the space-group origin. If
               used, always supply the FULL symbol from International Tables
               for Crystallography Vol. A (2002) and indicate the origin and
               the setting if it is not implicit. If there is any doubt that
               the equivalent positions can be uniquely deduced from this
               symbol, specify the  _symmetry_equiv.pos_as_xyz or
               _symmetry.space_group_name_Hall  data items as well. Leave
               spaces between symbols referring to
               different axes.
;

   #
   _item.name            "_symmetry.space_group_name_H-M"
   _item.category_id     symmetry
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_symmetry_space_group_name_H-M"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_symmetry.space_group_name_H-M"
   _pdbx_item_description.description  "The full crystal space-group symbol"
   #
   loop_
   _item_examples.case
   _item_examples.detail
     "A 1"          .  
     "A 1 2 1"      .  
     "A 2"          .  
     "B 1 1 2"      .  
     "B 2"          .  
     "B 2 21 2"     .  
     "C 2"          .  
     "C 1 2 1"      .  
     "C 21"         .  
     "C 1 21 1"     .  
     "C 2(A 112)"   .  
     "C 2 2 2"      .  
     "C 2 2 21"     .  
     "C 4 21 2"     .  
     "F 2 2 2"      .  
     "F 2 3"        .  
     "F 4 2 2"      .  
     "F 4 3 2"      .  
     "F 41 3 2"     .  
     "I 1 2 1"      .  
     "I 1 21 1"     .  
     "I 2"          .  
     "I 2 2 2"      .  
     "I 2 3"        .  
     "I 21"         .  
     "I 21 3"       .  
     "I 21 21 21"   .  
     "I 4"          .  
     "I 4 2 2"      .  
     "I 4 3 2"      .  
     "I 41"         .  
     "I 41/a"       .  
     "I 41 2 2"     .  
     "I 41 3 2"     .  
     "P 1"          .  
     "P 1-"         .  
     "P 2"          .  
     "P 1 2 1"      .  
     "P 1 1 2"      .  
     "P 2 2 2"      .  
     "P 2 3"        .  
     "P 2 2 21"     .  
     "P 2 21 21"    .  
     "P 21"         .  
     "P 1 21 1"     .  
     "P 1 21/c 1"   .  
     "P 1 1 21"     .  
     "P 21(C)"      .  
     "P 21 2 21"    .  
     "P 21 3"       .  
     "P 21 21 2"    .  
     "P 21 21 2 A"  .  
     "P 21 21 21"   .  
     "P 3"          .  
     "P 3 1 2"      .  
     "P 3 2 1"      .  
     "P 31"         .  
     "P 31 1 2"     .  
     "P 31 2 1"     .  
     "P 32"         .  
     "P 32 1 2"     .  
     "P 32 2 1"     .  
     "P 4"          .  
     "P 4 2 2"      .  
     "P 4 3 2"      .  
     "P 4 21 2"     .  
     "P 41"         .  
     "P 41 2 2"     .  
     "P 41 3 2"     .  
     "P 41 21 2"    .  
     "P 42"         .  
     "P 42 2 2"     .  
     "P 42 3 2"     .  
     "P 42 21 2"    .  
     "P 43"         .  
     "P 43 2 2"     .  
     "P 43 3 2"     .  
     "P 43 21 2"    .  
     "P 6"          .  
     "P 6 2 2"      .  
     "P 61"         .  
     "P 61 2 2"     .  
     "P 62"         .  
     "P 62 2 2"     .  
     "P 63"         .  
     "P 63 2 2"     .  
     "P 64"         .  
     "P 64 2 2"     .  
     "P 65"         .  
     "P 65 2 2"     .  
     "H 3"          .  
     "R 3"          .  
     "H 3 2"        .  
     "R 3 2"        .  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_symmetry.space_group_name_H-M"  "A 1"          .  
     "_symmetry.space_group_name_H-M"  "A 1 2 1"      .  
     "_symmetry.space_group_name_H-M"  "A 2"          .  
     "_symmetry.space_group_name_H-M"  "B 1 1 2"      .  
     "_symmetry.space_group_name_H-M"  "B 2"          .  
     "_symmetry.space_group_name_H-M"  "B 2 21 2"     .  
     "_symmetry.space_group_name_H-M"  "C 1 2 1"      .  
     "_symmetry.space_group_name_H-M"  "C 1 21 1"     .  
     "_symmetry.space_group_name_H-M"  "C 2"          .  
     "_symmetry.space_group_name_H-M"  "C 2 2 2"      .  
     "_symmetry.space_group_name_H-M"  "C 2 2 21"     .  
     "_symmetry.space_group_name_H-M"  "C 2(A 112)"   .  
     "_symmetry.space_group_name_H-M"  "C 21"         .  
     "_symmetry.space_group_name_H-M"  "C 4 21 2"     .  
     "_symmetry.space_group_name_H-M"  "F 2 2 2"      .  
     "_symmetry.space_group_name_H-M"  "F 2 3"        .  
     "_symmetry.space_group_name_H-M"  "F 4 2 2"      .  
     "_symmetry.space_group_name_H-M"  "F 4 3 2"      .  
     "_symmetry.space_group_name_H-M"  "F 41 3 2"     .  
     "_symmetry.space_group_name_H-M"  "H 3"          .  
     "_symmetry.space_group_name_H-M"  "H 3 2"        .  
     "_symmetry.space_group_name_H-M"  "I -4 c 2"     .  
     "_symmetry.space_group_name_H-M"  "I 1 2 1"      .  
     "_symmetry.space_group_name_H-M"  "I 1 21 1"     .  
     "_symmetry.space_group_name_H-M"  "I 2"          .  
     "_symmetry.space_group_name_H-M"  "I 2 2 2"      .  
     "_symmetry.space_group_name_H-M"  "I 2 3"        .  
     "_symmetry.space_group_name_H-M"  "I 21"         .  
     "_symmetry.space_group_name_H-M"  "I 21 21 21"   .  
     "_symmetry.space_group_name_H-M"  "I 21 3"       .  
     "_symmetry.space_group_name_H-M"  "I 4"          .  
     "_symmetry.space_group_name_H-M"  "I 4 2 2"      .  
     "_symmetry.space_group_name_H-M"  "I 4 3 2"      .  
     "_symmetry.space_group_name_H-M"  "I 41"         .  
     "_symmetry.space_group_name_H-M"  "I 41 2 2"     .  
     "_symmetry.space_group_name_H-M"  "I 41 3 2"     .  
     "_symmetry.space_group_name_H-M"  "I 41/a"       .  
     "_symmetry.space_group_name_H-M"  "P -1"         .  
     "_symmetry.space_group_name_H-M"  "P 1"          .  
     "_symmetry.space_group_name_H-M"  "P 1 1 2"      .  
     "_symmetry.space_group_name_H-M"  "P 1 1 21"     .  
     "_symmetry.space_group_name_H-M"  "P 1 2 1"      .  
     "_symmetry.space_group_name_H-M"  "P 1 21 1"     .  
     "_symmetry.space_group_name_H-M"  "P 1 21/c 1"   .  
     "_symmetry.space_group_name_H-M"  "P 1 21/n 1"   .  
     "_symmetry.space_group_name_H-M"  "P 2"          .  
     "_symmetry.space_group_name_H-M"  "P 2 2 2"      .  
     "_symmetry.space_group_name_H-M"  "P 2 2 21"     .  
     "_symmetry.space_group_name_H-M"  "P 2 21 2"     .  
     "_symmetry.space_group_name_H-M"  "P 2 21 21"    .  
     "_symmetry.space_group_name_H-M"  "P 2 3"        .  
     "_symmetry.space_group_name_H-M"  "P 21"         .  
     "_symmetry.space_group_name_H-M"  "P 21 2 2"     .  
     "_symmetry.space_group_name_H-M"  "P 21 2 21"    .  
     "_symmetry.space_group_name_H-M"  "P 21 21 2"    .  
     "_symmetry.space_group_name_H-M"  "P 21 21 2 A"  .  
     "_symmetry.space_group_name_H-M"  "P 21 21 21"   .  
     "_symmetry.space_group_name_H-M"  "P 21 3"       .  
     "_symmetry.space_group_name_H-M"  "P 21(C)"      .  
     "_symmetry.space_group_name_H-M"  "P 3"          .  
     "_symmetry.space_group_name_H-M"  "P 3 1 2"      .  
     "_symmetry.space_group_name_H-M"  "P 3 2 1"      .  
     "_symmetry.space_group_name_H-M"  "P 31"         .  
     "_symmetry.space_group_name_H-M"  "P 31 1 2"     .  
     "_symmetry.space_group_name_H-M"  "P 31 2 1"     .  
     "_symmetry.space_group_name_H-M"  "P 32"         .  
     "_symmetry.space_group_name_H-M"  "P 32 1 2"     .  
     "_symmetry.space_group_name_H-M"  "P 32 2 1"     .  
     "_symmetry.space_group_name_H-M"  "P 4"          .  
     "_symmetry.space_group_name_H-M"  "P 4 2 2"      .  
     "_symmetry.space_group_name_H-M"  "P 4 21 2"     .  
     "_symmetry.space_group_name_H-M"  "P 4 3 2"      .  
     "_symmetry.space_group_name_H-M"  "P 41"         .  
     "_symmetry.space_group_name_H-M"  "P 41 2 2"     .  
     "_symmetry.space_group_name_H-M"  "P 41 21 2"    .  
     "_symmetry.space_group_name_H-M"  "P 41 3 2"     .  
     "_symmetry.space_group_name_H-M"  "P 42"         .  
     "_symmetry.space_group_name_H-M"  "P 42 2 2"     .  
     "_symmetry.space_group_name_H-M"  "P 42 21 2"    .  
     "_symmetry.space_group_name_H-M"  "P 42 3 2"     .  
     "_symmetry.space_group_name_H-M"  "P 43"         .  
     "_symmetry.space_group_name_H-M"  "P 43 2 2"     .  
     "_symmetry.space_group_name_H-M"  "P 43 21 2"    .  
     "_symmetry.space_group_name_H-M"  "P 43 3 2"     .  
     "_symmetry.space_group_name_H-M"  "P 6"          .  
     "_symmetry.space_group_name_H-M"  "P 6 2 2"      .  
     "_symmetry.space_group_name_H-M"  "P 61"         .  
     "_symmetry.space_group_name_H-M"  "P 61 2 2"     .  
     "_symmetry.space_group_name_H-M"  "P 62"         .  
     "_symmetry.space_group_name_H-M"  "P 62 2 2"     .  
     "_symmetry.space_group_name_H-M"  "P 63"         .  
     "_symmetry.space_group_name_H-M"  "P 63 2 2"     .  
     "_symmetry.space_group_name_H-M"  "P 64"         .  
     "_symmetry.space_group_name_H-M"  "P 64 2 2"     .  
     "_symmetry.space_group_name_H-M"  "P 65"         .  
     "_symmetry.space_group_name_H-M"  "P 65 2 2"     .  
     "_symmetry.space_group_name_H-M"  "R 3"          .  
     "_symmetry.space_group_name_H-M"  "R 3 2"        .  
   #
save_
#
save_symmetry_equiv
   _category.description     
;              Data items in the SYMMETRY_EQUIV category list the
               symmetry-equivalent positions for the space group.
;

   _category.id              symmetry_equiv
   _category.mandatory_code  no
   #
   _category_key.name  "_symmetry_equiv.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     symmetry_group   
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _symmetry_equiv.id
    _symmetry_equiv.pos_as_xyz
      1  '+x,+y,+z'
      2  '-x,-y,z'
      3  '1/2+x,1/2-y,-z'
      4  '1/2-x,1/2+y,-z'
;

   #
save_
#
save__symmetry_equiv.id
   _item_description.description  
;              The value of _symmetry_equiv.id must uniquely identify
               a record in the SYMMETRY_EQUIV category.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_symmetry_equiv.id"
   _item.category_id     symmetry_equiv
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_symmetry_equiv_pos_site_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  code
   #
save_
#
save__symmetry_equiv.pos_as_xyz
   _item_description.description  
;              Symmetry-equivalent position in the 'xyz' representation. Except
               for the space group P1, these data will be repeated in a loop.
               The format of the data item is as per International Tables for
               Crystallography Vol. A (2002). All equivalent positions should
               be entered, including those for lattice centring and a centre of
               symmetry, if present.
;

   #
   _item.name            "_symmetry_equiv.pos_as_xyz"
   _item.category_id     symmetry_equiv
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_symmetry_equiv_pos_as_xyz"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_type.code  line
   #
   _item_examples.case  -y+x,-y,1/3+z
   #
save_
#
save__atom_site.adp_type
   _item_description.description  
;              A standard code used to describe the type of atomic displacement
               parameters used for the site.
;

   #
   _item.name            "_atom_site.adp_type"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_related.related_name   "_atom_site.thermal_displace_type"
   _item_related.function_code  alternate
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Uani  "anisotropic Uij"  
     Uiso  "isotropic U"  
     Uovl  "overall U"  
     Umpe  "multipole expansion U"  
     Bani  "anisotropic Bij"  
     Biso  "isotropic B"  
     Bovl  "overall B"  
   #
   _item_aliases.alias_name  "_atom_site_adp_type"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__atom_site.refinement_flags
   _item_description.description  
;           A concatenated series of single-letter codes which indicate the
            refinement restraints or constraints applied to this site.  This
            item should not be used.  It has been replaced by
            _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is
            retained in this dictionary only to provide compatibility with
            old CIFs.
;

   #
   _item.name            "_atom_site.refinement_flags"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_atom_site.refinement_flags_posn"       replaces  
     "_atom_site.refinement_flags_adp"        replaces  
     "_atom_site.refinement_flags_occupancy"  replaces  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     S  "special-position constraint on site"  
     G  "rigid-group refinement of site"  
     R  "riding-atom site attached to non-riding atom"  
     D  "distance or angle restraint on site"  
     T  "thermal displacement constraints"  
     U  "Uiso or Uij restraint (rigid bond)"  
     P  "partial occupancy constraint"  
   #
   _item_aliases.alias_name  "_atom_site_refinement_flags"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__atom_site.refinement_flags_adp
   _item_description.description  
;              A code which indicates the refinement restraints or constraints
               applied to the atomic displacement parameters of this site.
;

   #
   _item.name            "_atom_site.refinement_flags_adp"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_related.related_name   "_atom_site.refinement_flags"
   _item_related.function_code  replacedby
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     T   "special-position constraints on atomic displacement parameters"  
     U   "Uiso or Uij restraint (rigid bond)"  
     TU  "both constraints applied"  
   #
   _item_aliases.alias_name  "_atom_site_refinement_flags_adp"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__atom_site.refinement_flags_occupancy
   _item_description.description  
;              A code which indicates that refinement restraints or
               constraints were applied to the occupancy of this site.
;

   #
   _item.name            "_atom_site.refinement_flags_occupancy"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_related.related_name   "_atom_site.refinement_flags"
   _item_related.function_code  replacedby
   #
   _item_enumeration.value   P
   _item_enumeration.detail  "site-occupancy constraint"
   #
   _item_aliases.alias_name  "_atom_site_refinement_flags_occupancy"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__atom_site.refinement_flags_posn
   _item_description.description  
;              A code which indicates the refinement restraints or constraints
               applied to the positional coordinates of this site.
;

   #
   _item.name            "_atom_site.refinement_flags_posn"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_related.related_name   "_atom_site.refinement_flags"
   _item_related.function_code  replacedby
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     D     "distance or angle restraint on positional coordinates"  
     G     "rigid-group refinement of positional coordinates"  
     R     "riding-atom site attached to non-riding atom"  
     S     "special-position constraint on positional coordinates"  
     DG    "combination of the above constraints"  
     DR    "combination of the above constraints"  
     DS    "combination of the above constraints"  
     GR    "combination of the above constraints"  
     GS    "combination of the above constraints"  
     RS    "combination of the above constraints"  
     DGR   "combination of the above constraints"  
     DGS   "combination of the above constraints"  
     DRS   "combination of the above constraints"  
     GRS   "combination of the above constraints"  
     DGRS  "combination of the above constraints"  
   #
   _item_aliases.alias_name  "_atom_site_refinement_flags_posn"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__atom_sites.special_details
   _item_description.description  
;              Additional information about the atomic coordinates not coded
               elsewhere in the CIF.
;

   #
   _item.name            "_atom_sites.special_details"
   _item.category_id     atom_sites
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_atom_sites_special_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__atom_type.scat_dispersion_source
   _item_description.description  
;              Reference to the source of the real and imaginary dispersion
               corrections for scattering factors used for this atom type.
;

   #
   _item.name            "_atom_type.scat_dispersion_source"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "International Tables Vol. IV Table 2.3.1"
   #
   _item_aliases.alias_name  "_atom_type_scat_dispersion_source"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save_audit_link
   _category.description     
;              Data items in the AUDIT_LINK category record details about the
               relationships between data blocks in the current CIF.
;

   _category.id              audit_link
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_audit_link.block_code"  
     "_audit_link.block_description"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
   #
   loop_
   _category_examples.case
   _category_examples.detail
     
;
    loop_
    _audit_link.block_code
    _audit_link.block_description
       morA_pub      'discursive text of paper with two structures'
       morA_(1)      'structure 1 of 2'
       morA_(2)      'structure 2 of 2'
;
  
;
    Example 1 - multiple structure paper, as illustrated
                in A Guide to CIF for Authors (1995). IUCr: Chester.
;
  
     
;
    loop_
    _audit_link.block_code
    _audit_link.block_description
       KSE_PUB  'publication details'
       KSE_COM  'experimental data common to ref./mod. structures'
       KSE_REF  'reference structure'
       KSE_MOD  'modulated structure'
;
  
;
    Example 2 - example file for the one-dimensional incommensurately
                modulated structure of K~2~SeO~4~.
;
  
   #
save_
#
save__audit_link.block_code
   _item_description.description  
;              The value of _audit_block.code associated with a data block
               in the current file related to the current data block. The
               special value '.' may be used to refer to the current data
               block for completeness.
;

   #
   _item.name            "_audit_link.block_code"
   _item.category_id     audit_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_audit_link_block_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__audit_link.block_description
   _item_description.description  
;              A textual description of the relationship of the referenced
               data block to the current one.
;

   #
   _item.name            "_audit_link.block_description"
   _item.category_id     audit_link
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_audit_link_block_description"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__cell.reciprocal_angle_alpha
   _item_description.description  
;              The angle (recip-alpha) defining the reciprocal cell in degrees.
               (recip-alpha), (recip-alpha) and (recip-alpha) related to the
               angles in the real cell by:

               cos(recip-alpha)
                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]

               cos(recip-beta)
                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]

               cos(recip-gamma)
                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]

               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
                       New York: John Wiley & Sons Inc.
;

   #
   _item.name            "_cell.reciprocal_angle_alpha"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0    0.0  
       0.0  180.0  
     180.0  180.0  
   #
   _item_default.value  90.0
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_cell.reciprocal_angle_alpha_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_cell_reciprocal_angle_alpha"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__cell.reciprocal_angle_beta
   _item_description.description  
;              The angle (recip-beta) defining the reciprocal cell in degrees.
               (recip-alpha), (recip-alpha) and (recip-alpha) related to the
               angles in the real cell by:

               cos(recip-alpha)
                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]

               cos(recip-beta)
                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]

               cos(recip-gamma)
                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]

               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
                       New York: John Wiley & Sons Inc.
;

   #
   _item.name            "_cell.reciprocal_angle_beta"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0    0.0  
       0.0  180.0  
     180.0  180.0  
   #
   _item_default.value  90.0
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_cell.reciprocal_angle_beta_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_cell_reciprocal_angle_beta"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__cell.reciprocal_angle_gamma
   _item_description.description  
;              The angle (recip-gamma) defining the reciprocal cell in degrees.
               (recip-alpha), (recip-alpha) and (recip-alpha) related to the
               angles in the real cell by:

               cos(recip-alpha)
                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]

               cos(recip-beta)
                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]

               cos(recip-gamma)
                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]

               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
                       New York: John Wiley & Sons Inc.
;

   #
   _item.name            "_cell.reciprocal_angle_gamma"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0    0.0  
       0.0  180.0  
     180.0  180.0  
   #
   _item_default.value  90.0
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_cell.reciprocal_angle_gamma_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_cell_reciprocal_angle_gamma"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__cell.reciprocal_angle_alpha_esd
   _item_description.description  "             The estimated standard deviation of _cell.reciprocal_angle_alpha."
   #
   _item.name            "_cell.reciprocal_angle_alpha_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_cell.reciprocal_angle_alpha"
   _item_related.function_code  associated_value
   #
save_
#
save__cell.reciprocal_angle_beta_esd
   _item_description.description  "             The estimated standard deviation of _cell.reciprocal_angle_beta."
   #
   _item.name            "_cell.reciprocal_angle_beta_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_cell.reciprocal_angle_beta"
   _item_related.function_code  associated_value
   #
save_
#
save__cell.reciprocal_angle_gamma_esd
   _item_description.description  "             The estimated standard deviation of _cell.reciprocal_angle_gamma."
   #
   _item.name            "_cell.reciprocal_angle_gamma_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_cell.reciprocal_angle_gamma"
   _item_related.function_code  associated_value
   #
save_
#
save__cell.reciprocal_length_a
   _item_description.description  
;              The reciprocal cell length (recip-a) in inverse angstroms.
              (recip-a), (recip-b) and (recip-c) are related to the real cell
              by the following equation:

               recip-a = b*c*sin(alpha)/V

               recip-b = c*a*sin(beta)/V

               recip-c = a*b*sin(gamma)/V

               where V is the cell volume.

               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
                       New York: John Wiley & Sons Inc.
;

   #
   _item.name            "_cell.reciprocal_length_a"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  reciprocal_angstroms
   #
   _item_type_conditions.code  esd
   #
   _item_related.related_name   "_cell.reciprocal_length_a_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_cell_reciprocal_length_a"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__cell.reciprocal_length_b
   _item_description.description  
;              The reciprocal cell length (recip-b) in inverse angstroms.
              (recip-a), (recip-b) and (recip-c) are related to the real cell
              by the following equation:

               recip-a = b*c*sin(alpha)/V

               recip-b = c*a*sin(beta)/V

               recip-c = a*b*sin(gamma)/V

               where V is the cell volume.

               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
                       New York: John Wiley & Sons Inc.
;

   #
   _item.name            "_cell.reciprocal_length_b"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  reciprocal_angstroms
   #
   _item_type_conditions.code  esd
   #
   _item_related.related_name   "_cell.reciprocal_length_b_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_cell_reciprocal_length_b"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__cell.reciprocal_length_c
   _item_description.description  
;              The reciprocal cell length (recip-c) in inverse angstroms.
              (recip-a), (recip-b) and (recip-c) are related to the real cell
              by the following equation:

               recip-a = b*c*sin(alpha)/V

               recip-b = c*a*sin(beta)/V

               recip-c = a*b*sin(gamma)/V

               where V is the cell volume.

               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
                       New York: John Wiley & Sons Inc.
;

   #
   _item.name            "_cell.reciprocal_length_c"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  reciprocal_angstroms
   #
   _item_type_conditions.code  esd
   #
   _item_related.related_name   "_cell.reciprocal_length_c_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_cell_reciprocal_length_c"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__cell.reciprocal_length_a_esd
   _item_description.description  "             The estimated standard deviation of _cell.reciprocal_length_a."
   #
   _item.name            "_cell.reciprocal_length_a_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  reciprocal_angstroms
   #
   _item_related.related_name   "_cell.reciprocal_length_a"
   _item_related.function_code  associated_value
   #
save_
#
save__cell.reciprocal_length_b_esd
   _item_description.description  "             The estimated standard deviation of _cell.reciprocal_length_b."
   #
   _item.name            "_cell.reciprocal_length_b_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  reciprocal_angstroms
   #
   _item_related.related_name   "_cell.reciprocal_length_b"
   _item_related.function_code  associated_value
   #
save_
#
save__cell.reciprocal_length_c_esd
   _item_description.description  "             The estimated standard deviation of _cell.reciprocal_length_c."
   #
   _item.name            "_cell.reciprocal_length_c_esd"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  reciprocal_angstroms
   #
   _item_related.related_name   "_cell.reciprocal_length_c"
   _item_related.function_code  associated_value
   #
save_
#
save__chemical.absolute_configuration
   _item_description.description  
;              Necessary conditions for the assignment of
               _chemical.absolute_configuration are given by H. D. Flack and
               G. Bernardinelli (1999, 2000).

               Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55,
                       908-915. (http://www.iucr.org/paper?sh0129)
                    Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst.
                       33, 1143-1148. (http://www.iucr.org/paper?ks0021)
;

   #
   _item.name            "_chemical.absolute_configuration"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     rm    
;                                        absolute configuration established by
                                         the structure determination of a
                                         compound containing a chiral reference
                                         molecule of known absolute
                                         configuration
;
  
     ad    
;                                        absolute configuration established by
                                         anomalous-dispersion effects in
                                         diffraction measurements on the
                                         crystal
;
  
     rmad  
;                                        absolute configuration established by
                                         the structure determination of a
                                         compound containing a chiral reference
                                         molecule of known absolute
                                         configuration and confirmed by
                                         anomalous-dispersion effects in
                                         diffraction measurements on the
                                         crystal
;
  
     syn   
;                                        absolute configuration has not been
                                         established by anomalous-dispersion
                                         effects in diffraction measurements on
                                         the crystal. The enantiomer has been
                                         assigned by reference to an unchanging
                                         chiral centre in the synthetic
                                         procedure
;
  
     unk   
;                                        absolute configuration is unknown,
                                         there being no firm chemical evidence
                                         for its assignment to hand and it
                                         having not been established by
                                         anomalous-dispersion effects in
                                         diffraction measurements on the
                                         crystal. An arbitrary choice of
                                         enantiomer has been made
;
  
   #
   _item_aliases.alias_name  "_chemical_absolute_configuration"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.melting_point_gt
   _item_description.description  
;              A temperature in kelvins above
               which the melting point (the temperature at which the
               crystalline solid changes to a liquid) lies.
               _chemical.melting_point_gt and _chemical.melting_point_lt
               allow a range of temperatures to be given.

               _chemical.melting_point should always be used in preference
               to these two items whenever possible.
;

   #
   _item.name            "_chemical.melting_point_gt"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_chemical.melting_point"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_aliases.alias_name  "_chemical_melting_point_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.melting_point_lt
   _item_description.description  
;              A temperature in kelvins below which the melting point (the
               temperature at which the crystalline solid changes to a liquid)
               lies. _chemical.melting_point_gt and _chemical.melting_point_lt
               allow a range of temperatures to be given.

               _chemical.melting_point should always be used in preference
               to these two items whenever possible.
;

   #
   _item.name            "_chemical.melting_point_lt"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_chemical.melting_point"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_aliases.alias_name  "_chemical_melting_point_lt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.optical_rotation
   _item_description.description  
;              The optical rotation in solution of the compound is
               specified in the following format:
                    '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'
               where:
                 TEMP is the temperature of the measurement in degrees
                      Celsius,
                 WAVE is an indication of the wavelength of the light
                      used for the measurement,
                 CONC is the concentration of the solution given as the
                      mass of the substance in g in 100 ml of solution,
                 SORT is the signed value (preceded by a + or a - sign)
                      of 100.\a/(l.c), where \a is the signed optical
                      rotation in degrees measured in a cell of length l in
                      dm and c is the value of CONC as defined above, and
                 SOLV is the chemical formula of the solvent.
;

   #
   _item.name            "_chemical.optical_rotation"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)"
   #
   _item_aliases.alias_name  "_chemical_optical_rotation"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.properties_biological
   _item_description.description  
;              A free-text description of the biological properties of the
               material.
;

   #
   _item.name            "_chemical.properties_biological"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     
;              diverse biological activities including use as a
               laxative and strong antibacterial activity against
               S. aureus and weak activity against
               cyclooxygenase-1 (COX-1)
;
  
     
;              antibiotic activity against Bacillus subtilis
               (ATCC 6051) but no significant activity against
               Candida albicans (ATCC 14053), Aspergillus flavus
               (NRRL 6541) and Fusarium verticillioides (NRRL
               25457)
;
  
     "              weakly potent lipoxygenase nonredox inhibitor"  
     
;              no influenza A virus sialidase inhibitory and
               plaque reduction activities
;
  
     "              low toxicity against Drosophila melanogaster"  
   #
   _item_aliases.alias_name  "_chemical_properties_biological"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.properties_physical
   _item_description.description  "    A free-text description of the physical properties of the material."
   #
   _item.name            "_chemical.properties_physical"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     air-sensitive  
     moisture-sensitive  
     hygroscopic  
     deliquescent  
     oxygen-sensitive  
     photo-sensitive  
     pyrophoric  
     semiconductor  
     "ferromagnetic at low temperature"  
     "paramagnetic and thermochromic"  
   #
   _item_aliases.alias_name  "_chemical_properties_physical"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.temperature_decomposition
   _item_description.description  "              The temperature in kelvins at which the solid decomposes."
   #
   _item.name            "_chemical.temperature_decomposition"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_examples.case  350
   #
   _item_related.related_name   "_chemical.temperature_decomposition_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_chemical_temperature_decomposition"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.temperature_decomposition_esd
   _item_description.description  
;              The estimated standard deviation of
               _chemical.temperature_decomposition.
;

   #
   _item.name            "_chemical.temperature_decomposition_esd"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_related.related_name   "_chemical.temperature_decomposition"
   _item_related.function_code  associated_value
   #
save_
#
save__chemical.temperature_decomposition_gt
   _item_description.description  
;              A temperature in kelvins above which the solid is known to
               decompose. _chemical.temperature_decomposition_gt and
               _chemical.temperature_decomposition_lt allow
               a range of temperatures to be given.

               _chemical.temperature_decomposition should always be used in
               preference to these two items whenever possible.
;

   #
   _item.name            "_chemical.temperature_decomposition_gt"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_related.related_name   "_chemical.temperature_decomposition"
   _item_related.function_code  alternate
   #
   _item_examples.case  350
   #
   _item_aliases.alias_name  "_chemical_temperature_decomposition_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.temperature_decomposition_lt
   _item_description.description  
;              A temperature in kelvins below which the solid is known to
              decompose. _chemical.temperature_decomposition_gt and
               _chemical.temperature_decomposition_lt allow
               a range of temperatures to be given.

               _chemical.temperature_decomposition should always be used in
               preference to these two items whenever possible.
;

   #
   _item.name            "_chemical.temperature_decomposition_lt"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_related.related_name   "_chemical.temperature_decomposition"
   _item_related.function_code  alternate
   #
   _item_examples.case  350
   #
   _item_aliases.alias_name  "_chemical_temperature_decomposition_lt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.temperature_sublimation
   _item_description.description  "              The temperature in kelvins at which the solid sublimes."
   #
   _item.name            "_chemical.temperature_sublimation"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_examples.case  350
   #
   _item_related.related_name   "_chemical.temperature_sublimation_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_chemical_temperature_sublimation"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.temperature_sublimation_esd
   _item_description.description  
;              The estimated standard deviation of
               _chemical.temperature_sublimation.
;

   #
   _item.name            "_chemical.temperature_sublimation_esd"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_related.related_name   "_chemical.temperature_sublimation"
   _item_related.function_code  associated_value
   #
save_
#
save__chemical.temperature_sublimation_gt
   _item_description.description  
;             A temperature in kelvins above which the solid is known to
              sublime. _chemical.temperature_sublimation_gt and
              _chemical.temperature_sublimation_lt allow a
              range of temperatures to be given.

              _chemical.temperature_sublimation should always be used in
              preference to these two items whenever possible.
;

   #
   _item.name            "_chemical.temperature_sublimation_gt"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_related.related_name   "_chemical.temperature_sublimation"
   _item_related.function_code  alternate
   #
   _item_examples.case  350
   #
   _item_aliases.alias_name  "_chemical_temperature_sublimation_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__chemical.temperature_sublimation_lt
   _item_description.description  
;             A temperature in kelvins below which the solid is known to
              sublime. _chemical.temperature_sublimation_gt and
              _chemical.temperature_sublimation_lt allow a
              range of temperatures to be given.

              _chemical.temperature_sublimation should always be used in
              preference to these two items whenever possible.
;

   #
   _item.name            "_chemical.temperature_sublimation_lt"
   _item.category_id     chemical
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_related.related_name   "_chemical.temperature_sublimation"
   _item_related.function_code  alternate
   #
   _item_examples.case  350
   #
   _item_aliases.alias_name  "_chemical_temperature_sublimation_lt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__citation.database_id_CSD
   _item_description.description  
;           Identifier ('refcode') of the database record in the Cambridge
            Structural Database that contains details of the cited structure.
;

   #
   _item.name            "_citation.database_id_CSD"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  LEKKUH
   #
   _item_aliases.alias_name  "_citation_database_id_CSD"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__database.CSD_history
   _item_description.description  
;              A history of changes made by the Cambridge Crystallographic Data
               Centre and incorporated into the Cambridge Structural Database
               (CSD).
;

   #
   _item.name            "_database.CSD_history"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_database_CSD_history"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__database.code_CAS
   _item_description.description  "              The code assigned by Chemical Abstracts."
   #
   _item.name            "_database.code_CAS"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_CAS"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__database.code_CSD
   _item_description.description  "              The code assigned by the Cambridge Structural Database."
   #
   _item.name            "_database.code_CSD"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_CSD"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__database.code_ICSD
   _item_description.description  
;              The code assigned by the Inorganic Crystal Structure
               Database.
;

   #
   _item.name            "_database.code_ICSD"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_ICSD"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__database.code_MDF
   _item_description.description  "              The code assigned by the Metals Data File."
   #
   _item.name            "_database.code_MDF"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_MDF"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__database.code_NBS
   _item_description.description  "              The code assigned by the NBS (NIST) Crystal Data Database."
   #
   _item.name            "_database.code_NBS"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_NBS"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__database.code_PDB
   _item_description.description  "              The code assigned by the Protein Data Bank."
   #
   _item.name            "_database.code_PDB"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_PDB"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__database.code_PDF
   _item_description.description  "              The code assigned by the Powder Diffraction File (JCPDS/ICDD)."
   #
   _item.name            "_database.code_PDF"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_PDF"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__database.code_depnum_ccdc_fiz
   _item_description.description  
;              Deposition numbers assigned by the Fachinformationszentrum
               Karlsruhe (FIZ) to files containing structural information
               archived by the Cambridge Crystallographic Data Centre (CCDC).
;

   #
   _item.name            "_database.code_depnum_ccdc_fiz"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_depnum_ccdc_fiz"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__database.code_depnum_ccdc_journal
   _item_description.description  
;              Deposition numbers assigned by various journals to files
               containing structural information archived by the Cambridge
               Crystallographic Data Centre (CCDC).
;

   #
   _item.name            "_database.code_depnum_ccdc_journal"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_depnum_ccdc_journal"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__database.code_depnum_ccdc_archive
   _item_description.description  
;              Deposition numbers assigned by the Cambridge Crystallographic
               Data Centre (CCDC) to files containing structural information
               archived by the CCDC.
;

   #
   _item.name            "_database.code_depnum_ccdc_archive"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_database_code_depnum_ccdc_archive"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_database_2.database_id"    replacedby  
     "_database_2.database_code"  replacedby  
   #
save_
#
save__diffrn.ambient_pressure
   _item_description.description  
;              The mean hydrostatic pressure in kilopascals at which the
               intensities were measured.
;

   #
   _item.name            "_diffrn.ambient_pressure"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kilopascals
   #
   _item_related.related_name   "_diffrn.ambient_pressure_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_diffrn_ambient_pressure"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn.ambient_pressure_esd
   _item_description.description  "              The estimated standard deviation of _diffrn.ambient_pressure."
   #
   _item.name            "_diffrn.ambient_pressure_esd"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kilopascals
   #
   _item_related.related_name   "_diffrn.ambient_pressure"
   _item_related.function_code  associated_value
   #
save_
#
save__diffrn.ambient_pressure_gt
   _item_description.description  
;              The mean hydrostatic pressure in kilopascals above which
               the intensities were measured. _diffrn.ambient_pressure_gt and
               _diffrn.ambient_pressure_lt allow a pressure range to be given.

               _diffrn.ambient_pressure should always be used in
               preference to these two items whenever possible.
;

   #
   _item.name            "_diffrn.ambient_pressure_gt"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_diffrn.ambient_pressure"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kilopascals
   #
   _item_aliases.alias_name  "_diffrn_ambient_pressure_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn.ambient_pressure_lt
   _item_description.description  
;              The mean hydrostatic pressure in kilopascals below which
               the intensities were measured. _diffrn.ambient_pressure_gt and
               _diffrn.ambient_pressure_lt allow a pressure range to be given.

               _diffrn.ambient_pressure should always be used in
               preference to these two items whenever possible.
;

   #
   _item.name            "_diffrn.ambient_pressure_lt"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_diffrn.ambient_pressure"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kilopascals
   #
   _item_aliases.alias_name  "_diffrn_ambient_pressure_lt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn.ambient_temp_gt
   _item_description.description  
;             The mean temperature in kelvins above which the intensities were
              measured.  _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt
              allow a range of temperatures to be given.

              _diffrn.ambient_temp should always be used in preference
              to these two items whenever possible.
;

   #
   _item.name            "_diffrn.ambient_temp_gt"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_diffrn.ambient_temp"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_aliases.alias_name  "_diffrn_ambient_temperature_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn.ambient_temp_lt
   _item_description.description  
;             The mean temperature in kelvins below which the intensities were
              measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt
              allow a range of temperatures to be given.

              _diffrn.ambient_temp should always be used in preference
              to these two items whenever possible.
;

   #
   _item.name            "_diffrn.ambient_temp_lt"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_diffrn.ambient_temp"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_aliases.alias_name  "_diffrn_ambient_temperature_lt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_attenuator.material
   _item_description.description  "              Material from which the attenuator is made."
   #
   _item.name            "_diffrn_attenuator.material"
   _item.category_id     diffrn_attenuator
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_diffrn_attenuator_material"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_detector.area_resol_mean
   _item_description.description  "              The resolution of an area detector, in pixels/mm."
   #
   _item.name            "_diffrn_detector.area_resol_mean"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  pixels_per_millimetre
   #
   _item_aliases.alias_name  "_diffrn_detector_area_resol_mean"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_detector.dtime
   _item_description.description  
;              The deadtime in microseconds of the detector used to measure
               the diffraction intensities.
;

   #
   _item.name            "_diffrn_detector.dtime"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_diffrn_detector_dtime"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_refln.class_code
   _item_description.description  
;              The code identifying the class to which this reflection has
               been assigned. This code must match a value of
               _diffrn_reflns_class.code. Reflections may be grouped into
               classes for a variety of purposes. For example, for modulated
               structures each reflection class may be defined by the
               number m=sum|m~i~|, where the m~i~ are the integer coefficients
               that, in addition to h,k,l, index the corresponding diffraction
               vector in the basis defined for the reciprocal lattice.
;

   #
   _item.name            "_diffrn_refln.class_code"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_diffrn_refln_class_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_refln.intensity_u
   _item_description.description  
;              Standard uncertainty of the net intensity calculated from
               the diffraction counts after the attenuator and standard
               scales have been applied.
;

   #
   _item.name            "_diffrn_refln.intensity_u"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_diffrn_refln.intensity_sigma"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_diffrn_refln_intensity_u"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_reflns.av_unetI/netI
   _item_description.description  "              Measure [sum u(net I)|/sum|net I|] for all measured reflections."
   #
   _item.name            "_diffrn_reflns.av_unetI/netI"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_diffrn_reflns_av_unetI/netI"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save_diffrn_reflns_class
   _category.description     
;              Data items in the DIFFRN_REFLNS_CLASS category record details
               about the classes of reflections measured in the diffraction
               experiment.
;

   _category.id              diffrn_reflns_class
   _category.mandatory_code  no
   #
   _category_key.name  "_diffrn_reflns_class.code"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.case    
;
    loop_
        _diffrn_reflns_class.number
        _diffrn_reflns_class.d_res_high
        _diffrn_reflns_class.d_res_low
        _diffrn_reflns_class.av_R_eq
        _diffrn_reflns_class.code
        _diffrn_reflns_class.description
               1580 0.551 6.136 0.015 'Main' 'm=0; main reflections'
               1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites'
;

   _category_examples.detail  
;
    Example 1 - example corresponding to the one-dimensional incommensurately
                modulated structure of K~2~SeO~4~. Each reflection class is
                defined by the number m=sum|m~i~|, where the m~i~ are the
                integer coefficients that, in addition to h,k,l, index the
                corresponding diffraction vector in the basis defined for
                the reciprocal lattice.
;

   #
save_
#
save__diffrn_reflns_class.av_R_eq
   _item_description.description  
;              For each reflection class, the residual
               [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections
               used to calculate the average intensity av(I). The av|del(I)|
               term is the average absolute difference between av(I) and the
               individual intensities.
;

   #
   _item.name            "_diffrn_reflns_class.av_R_eq"
   _item.category_id     diffrn_reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_diffrn_reflns_class_av_R_eq"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_reflns_class.av_sgI/I
   _item_description.description  
;         Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities
          in a reflection class.
;

   #
   _item.name            "_diffrn_reflns_class.av_sgI/I"
   _item.category_id     diffrn_reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_diffrn_reflns_class.av_uI/I"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_diffrn_reflns_class_av_sgI/I"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_reflns_class.av_uI/I
   _item_description.description  
;              Measure [sum|u(net I)|/sum|net I|] for all measured intensities
               in a reflection class.
;

   #
   _item.name            "_diffrn_reflns_class.av_uI/I"
   _item.category_id     diffrn_reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_diffrn_reflns_class.av_sgI/I"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_diffrn_reflns_class_av_uI/I"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_reflns_class.code
   _item_description.description  "              The code identifying a certain reflection class."
   #
   _item.name            "_diffrn_reflns_class.code"
   _item.category_id     diffrn_reflns_class
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1   
     m1  
     s2  
   #
   _item_aliases.alias_name  "_diffrn_reflns_class_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_reflns_class.description
   _item_description.description  "              Description of each reflection class."
   #
   _item.name            "_diffrn_reflns_class.description"
   _item.category_id     diffrn_reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "m=1 first order satellites"  
     "H0L0 common projection reflections"  
   #
   _item_aliases.alias_name  "_diffrn_reflns_class_description"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_reflns_class.d_res_high
   _item_description.description  
;              The smallest value in angstroms for the interplanar
               spacings for the reflections in each measured reflection class.
               This is called the highest resolution for this reflection class.
;

   #
   _item.name            "_diffrn_reflns_class.d_res_high"
   _item.category_id     diffrn_reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_diffrn_reflns_class_d_res_high"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_reflns_class.d_res_low
   _item_description.description  
;              The largest value in angstroms of the interplanar
               spacings for the reflections for each measured reflection class.
               This is called the lowest resolution for this reflection class.
;

   #
   _item.name            "_diffrn_reflns_class.d_res_low"
   _item.category_id     diffrn_reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_diffrn_reflns_class_d_res_low"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_reflns_class.number
   _item_description.description  
;              The total number of measured intensities for each reflection
               class, excluding the systematic absences arising from
               centring translations.
;

   #
   _item.name            "_diffrn_reflns_class.number"
   _item.category_id     diffrn_reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0  0  
     0  .  
   #
   _item_aliases.alias_name  "_diffrn_reflns_class_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_source.take-off_angle
   _item_description.description  
;              The complement of the angle in degrees between the normal
               to the surface of the X-ray tube target and the primary
               X-ray beam for beams generated by traditional X-ray tubes.
;

   #
   _item.name            "_diffrn_source.take-off_angle"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.00  0.00  
     0.00  90.0  
     90.0  90.0  
   #
   _item_examples.case  1.5
   #
   _item_units.code  degrees
   #
   _item_aliases.alias_name  "_diffrn_source_take-off_angle"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__diffrn_standards.scale_u
   _item_description.description  
;              The standard uncertainty of the individual mean
               standard scales applied to the intensity data.
;

   #
   _item.name            "_diffrn_standards.scale_u"
   _item.category_id     diffrn_standards
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_diffrn_standards.scale_sigma"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_diffrn_standards_scale_u"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__exptl_crystal.colour_lustre
   _item_description.description  
;             The enumeration list of standardized names developed for the
              International Centre for Diffraction Data.
              The colour of a crystal is given by the combination of
              _exptl_crystal.colour_modifier with
              _exptl_crystal.colour_primary, as in 'dark-green' or
              'bluish-violet', if necessary combined with
              _exptl_crystal.colour_lustre, as in 'metallic-green'.
;

   #
   _item.name            "_exptl_crystal.colour_lustre"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     metallic  
     dull      
     clear     
   #
   _item_related.related_name   "_exptl_crystal.colour"
   _item_related.function_code  alternate
   #
   _item_aliases.alias_name  "_exptl_crystal_colour_lustre"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__exptl_crystal.colour_modifier
   _item_description.description  
;             The enumeration list of standardized names developed for the
              International Centre for Diffraction Data.
              The colour of a crystal is given by the combination of
              _exptl_crystal.colour_modifier with
              _exptl_crystal.colour_primary, as in 'dark-green' or
              'bluish-violet', if necessary combined with
              _exptl_crystal.colour_lustre, as in 'metallic-green'.
;

   #
   _item.name            "_exptl_crystal.colour_modifier"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     light      
     dark       
     whitish    
     blackish   
     grayish    
     brownish   
     reddish    
     pinkish    
     orangish   
     yellowish  
     greenish   
     bluish     
   #
   _item_related.related_name   "_exptl_crystal.colour"
   _item_related.function_code  alternate
   #
   _item_aliases.alias_name  "_exptl_crystal_colour_modifier"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__exptl_crystal.colour_primary
   _item_description.description  
;             The enumeration list of standardized names developed for the
              International Centre for Diffraction Data.
              The colour of a crystal is given by the combination of
              _exptl_crystal.colour_modifier with
              _exptl_crystal.colour_primary, as in 'dark-green' or
              'bluish-violet', if necessary combined with
              _exptl_crystal.colour_lustre, as in 'metallic-green'.
;

   #
   _item.name            "_exptl_crystal.colour_primary"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     colourless  
     white       
     black       
     gray        
     brown       
     red         
     pink        
     orange      
     yellow      
     green       
     blue        
     violet      
   #
   _item_related.related_name   "_exptl_crystal.colour"
   _item_related.function_code  alternate
   #
   _item_aliases.alias_name  "_exptl_crystal_colour_primary"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__exptl_crystal.density_meas
   _item_description.description  
;              Density values measured using standard chemical and physical
               methods. The units are megagrams per cubic metre (grams per
               cubic centimetre).
;

   #
   _item.name            "_exptl_crystal.density_meas"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  megagrams_per_cubic_metre
   #
   _item_related.related_name   "_exptl_crystal.density_meas_esd"
   _item_related.function_code  associated_esd
   #
   _item_aliases.alias_name  "_exptl_crystal_density_meas"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__exptl_crystal.density_meas_esd
   _item_description.description  "              The estimated standard deviation of _exptl_crystal.density_meas."
   #
   _item.name            "_exptl_crystal.density_meas_esd"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  megagrams_per_cubic_metre
   #
   _item_related.related_name   "_exptl_crystal.density_meas"
   _item_related.function_code  associated_value
   #
save_
#
save__exptl_crystal.density_meas_gt
   _item_description.description  
;              The value above which the density measured using standard
               chemical and physical methods lies. The units are megagrams
               per cubic metre (grams per cubic centimetre).
               _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt
               should not be used to report new experimental work, for which
               _exptl_crystal.density_meas should be used.  These items are
               intended for use in reporting information in existing databases
               and archives which would be misleading if reported under
               _exptl_crystal.density_meas.
;

   #
   _item.name            "_exptl_crystal.density_meas_gt"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  megagrams_per_cubic_metre
   #
   _item_related.related_name   "_exptl_crystal.density_meas"
   _item_related.function_code  alternate
   #
   _item_examples.case    2.5
   _item_examples.detail  
;                              lower limit for the density (only the range
                               within which the density lies was given in the
                               original paper)
;

   #
   _item_aliases.alias_name  "_exptl_crystal_density_meas_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__exptl_crystal.density_meas_lt
   _item_description.description  
;              The value below which the density measured using standard
               chemical and physical methods lies. The units are megagrams
               per cubic metre (grams per cubic centimetre).
               _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt
               should not be used to report new experimental work, for which
               _exptl_crystal.density_meas should be used.  These items are
               intended for use in reporting information in existing databases
               and archives which would be misleading if reported under
               _exptl_crystal.density_meas.
;

   #
   _item.name            "_exptl_crystal.density_meas_lt"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  megagrams_per_cubic_metre
   #
   _item_related.related_name   "_exptl_crystal.density_meas"
   _item_related.function_code  alternate
   #
   loop_
   _item_examples.case
   _item_examples.detail
     1.0  "specimen floats in water"  
     5.0  
;                              upper limit for the density (only the range
                               within which the density lies was given in the
                               original paper)
;
  
   #
   _item_aliases.alias_name  "_exptl_crystal_density_meas_lt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__exptl_crystal.density_meas_temp
   _item_description.description  
;              Temperature in kelvins at which _exptl_crystal.density_meas
               was determined.
;

   #
   _item.name            "_exptl_crystal.density_meas_temp"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_aliases.alias_name  "_exptl_crystal_density_meas_temp"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__exptl_crystal.density_meas_temp_esd
   _item_description.description  
;              The estimated standard deviation of
               _exptl_crystal.density_meas_temp.
;

   #
   _item.name            "_exptl_crystal.density_meas_temp_esd"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
save_
#
save__exptl_crystal.density_meas_temp_gt
   _item_description.description  
;              Temperature in kelvins above which _exptl_crystal.density_meas
               was determined. _exptl_crystal.density_meas_temp_gt and
               _exptl_crystal.density_meas_temp_lt should not be used for
               reporting new work,  for which the correct temperature of
               measurement should be given. These items are intended for
               use in reporting information stored in databases or archives
               which would be misleading if reported under
               _exptl_crystal.density_meas_temp.
;

   #
   _item.name            "_exptl_crystal.density_meas_temp_gt"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_related.related_name   "_exptl_crystal.density_meas_temp"
   _item_related.function_code  alternate
   #
   _item_aliases.alias_name  "_exptl_crystal_density_meas_temp_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__exptl_crystal.density_meas_temp_lt
   _item_description.description  
;              Temperature in kelvins below which _exptl_crystal.density_meas
               was determined. _exptl_crystal.density_meas_temp_gt and
               _exptl_crystal.density_meas_temp_lt should not be used for
               reporting new work,  for which the correct temperature of
               measurement should be given. These items are intended for
               use in reporting information stored in databases or archives
               which would be misleading if reported under
               _exptl_crystal.density_meas_temp.
;

   #
   _item.name            "_exptl_crystal.density_meas_temp_lt"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  kelvins
   #
   _item_related.related_name   "_exptl_crystal.density_meas_temp"
   _item_related.function_code  alternate
   #
   _item_examples.case    300
   _item_examples.detail  
;                               The density was measured at some unspecified
                                temperature below room temperature.
;

   #
   _item_aliases.alias_name  "_exptl_crystal_density_meas_temp_lt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__geom_bond.valence
   _item_description.description  "              The bond valence calculated from _geom_bond.dist."
   #
   _item.name            "_geom_bond.valence"
   _item.category_id     geom_bond
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_geom_bond_valence"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__publ_author.id_iucr
   _item_description.description  
;              Identifier in the IUCr contact database of a publication
               author.  This identifier may be available from the World
               Directory of Crystallographers (http://wdc.iucr.org).
;

   #
   _item.name            "_publ_author.id_iucr"
   _item.category_id     publ_author
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  2985
   #
   _item_aliases.alias_name  "_publ_author_id_iucr"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine.ls_R_factor_gt
   _item_description.description  
;              Residual factor for the reflections (with number given by
               _reflns.number_gt) judged significantly intense (i.e. satisfying
               the threshold specified by _reflns.threshold_expression)
               and included in the refinement. The reflections also satisfy
               the resolution limits established by _refine.ls_d_res_high and
               _refine.ls_d_res_low. This is the conventional R
               factor. See also _refine.ls_wR_factor_ definitions.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                         sum | F(obs) |

               F(obs)  = the observed structure-factor amplitudes
               F(calc) = the calculated structure-factor amplitudes

               and the sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_R_factor_gt"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_refine.ls_R_factor_obs"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_R_factor_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine.ls_goodness_of_fit_gt
   _item_description.description  
;              The least-squares goodness-of-fit parameter S for
               significantly intense reflections (see
               _reflns.threshold_expression) after the final cycle of
               refinement. Ideally, account should be taken of parameters
               restrained in the least-squares refinement. See also
               _refine.ls_restrained_S_ definitions.

                   {  sum { w [ Y(obs) - Y(calc) ]^2^ }  }^1/2^
               S = { ----------------------------------- }
                   {            Nref - Nparam            }

               Y(obs)  = the observed coefficients
                         (see _refine_ls_structure_factor_coef)
               Y(calc) = the calculated coefficients
                         (see _refine_ls_structure_factor_coef)
               w       = the least-squares reflection weight
                         [1/(u^2^)]
               u       = standard uncertainty

               Nref   = the number of reflections used in the refinement
               Nparam = the number of refined parameters

               and the sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_goodness_of_fit_gt"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_refine.ls_goodness_of_fit_obs"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_goodness_of_fit_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine.ls_goodness_of_fit_ref
   _item_description.description  
;              The least-squares goodness-of-fit parameter S for all
               reflections included in the refinement after the final cycle
               of refinement. Ideally, account should be taken of parameters
               restrained in the least-squares refinement. See also
               _refine_ls_restrained_S_ definitions.

                   {  sum | w | Y(obs) - Y(calc) |^2^ |  }^1/2^
               S = { ----------------------------------- }
                   {            Nref - Nparam            }

               Y(obs)  = the observed coefficients
                         (see _refine_ls_structure_factor_coef)
               Y(calc) = the calculated coefficients
                         (see _refine_ls_structure_factor_coef)
               w       = the least-squares reflection weight
                         [1/(u^2^)]
               u       = standard uncertainty

               Nref   = the number of reflections used in the refinement
               Nparam = the number of refined parameters

               and the sum is taken over the specified reflections
;

   #
   _item.name            "_refine.ls_goodness_of_fit_ref"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_goodness_of_fit_ref"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine.ls_shift_over_su_max
   _item_description.description  
;              The largest ratio of the final least-squares parameter
               shift to the final standard uncertainty.
;

   #
   _item.name            "_refine.ls_shift_over_su_max"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_refine.ls_shift_over_esd_max"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_shift/su_max"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine.ls_shift_over_su_max_lt
   _item_description.description  
;              An upper limit for the largest ratio of the final
               least-squares parameter shift to the final
               standard uncertainty.  This item is used when the largest
               value of the shift divided by the final standard uncertainty
               is too small to measure.
;

   #
   _item.name            "_refine.ls_shift_over_su_max_lt"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_refine.ls_shift_over_su_max"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_shift/su_max_lt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine.ls_shift_over_su_mean
   _item_description.description  
;              The average ratio of the final least-squares parameter
               shift to the final standard uncertainty.
;

   #
   _item.name            "_refine.ls_shift_over_su_mean"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_refine.ls_shift_over_esd_mean"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_shift/su_mean"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine.ls_shift_over_su_mean_lt
   _item_description.description  
;              An upper limit for the average ratio of the final
               least-squares parameter shift to the
               final standard uncertainty.  This
               item is used when the average value of the shift divided by
               the final standard uncertainty is too small to measure.
;

   #
   _item.name            "_refine.ls_shift_over_su_mean_lt"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_refine.ls_shift_over_su_mean"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_shift/su_mean_lt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save_refine_ls_class
   _category.description     
;              Data items in the REFINE_LS_CLASS category record details
               about the reflections used for the structure refinement
               for each reflection class separately.
;

   _category.id              refine_ls_class
   _category.mandatory_code  no
   #
   _category_key.name  "_refine_ls_class.code"
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
   #
   _category_examples.case    
;
    loop_
        _refine_ls_class.R_factor_gt
        _refine_ls_class.code
                0.057    'Main'
                0.074    'Com'
                0.064    'NbRefls'
                0.046    'LaRefls'
                0.112    'Sat1'
                0.177    'Sat2'
;

   _category_examples.detail  
;
    Example 1 - data for a modulated structure from van Smaalen
    [J. Phys. Condens. Matter (1991),  3, 1247-1263].
;

   #
save_
#
save__refine_ls_class.code
   _item_description.description  
;              The code identifying a certain reflection class. This code must
               match a _reflns_class.code.
;

   #
   _item.name            "_refine_ls_class.code"
   _item.category_id     refine_ls_class
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1   
     m1  
     s2  
   #
   _item_aliases.alias_name  "_refine_ls_class_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine_ls_class.d_res_high
   _item_description.description  
;              For each reflection class, the lowest value in angstroms
               for the interplanar spacings for the reflections used in the
               refinement. This is called the highest resolution.
;

   #
   _item.name            "_refine_ls_class.d_res_high"
   _item.category_id     refine_ls_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_refine_ls_class_d_res_high"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine_ls_class.d_res_low
   _item_description.description  
;              For each reflection class, the highest value in angstroms
               for the interplanar spacings for the reflections used in the
               refinement. This is called the lowest resolution.
;

   #
   _item.name            "_refine_ls_class.d_res_low"
   _item.category_id     refine_ls_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_refine_ls_class_d_res_low"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine_ls_class.R_factor_gt
   _item_description.description  
;              For each reflection class, the residual factor for significantly
               intense reflections (see _reflns.threshold_expression) included
               in the refinement.
               The reflections also satisfy the resolution limits established by
               _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
               This is the conventional R factor. See also the definition of
               _refine_ls_class.wR_factor_all.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                         sum | F(obs) |

               F(obs)  = the observed structure-factor amplitudes
               F(calc) = the calculated structure-factor amplitudes

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_refine_ls_class.R_factor_gt"
   _item.category_id     refine_ls_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_class_R_factor_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine_ls_class.R_factor_all
   _item_description.description  
;              For each reflection class, the residual factor for all
               reflections satisfying the resolution limits established by
               _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
               This is the conventional R factor. See also the
               definition of _refine_ls_class.wR_factor_all.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                         sum | F(obs) |

               F(obs)  = the observed structure-factor amplitudes
               F(calc) = the calculated structure-factor amplitudes

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_refine_ls_class.R_factor_all"
   _item.category_id     refine_ls_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_class_R_factor_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine_ls_class.R_Fsqd_factor
   _item_description.description  
;              For each reflection class, the residual factor R(F^2^) calculated
               on the squared amplitudes of the observed and calculated
               structure factors, for the reflections judged significantly
               intense (i.e. satisfying the threshold specified by
               _reflns.threshold_expression) and included in the refinement.

               The reflections also satisfy the resolution limits established
               by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.

                          sum | F(obs)^2^ - F(calc)^2^ |
               R(Fsqd) = -------------------------------
                                  sum F(obs)^2^

               F(obs)^2^  = squares of the observed structure-factor amplitudes
               F(calc)^2^ = squares of the calculated structure-factor
                            amplitudes

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_refine_ls_class.R_Fsqd_factor"
   _item.category_id     refine_ls_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_class_R_Fsqd_factor"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine_ls_class.R_I_factor
   _item_description.description  
;              For each reflection class, the residual factor R(I) for the
               reflections judged significantly intense (i.e. satisfying the
               threshold specified by _reflns.threshold_expression) and
               included in the refinement.

               This is most often calculated in Rietveld refinements
               against powder data, where it is referred to as R~B~ or R~Bragg~

                       sum | I(obs) - I(calc) |
               R(I) =  ------------------------
                              sum | I(obs) |

               I(obs)  = the net observed intensities
               I(calc) = the net calculated intensities

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_refine_ls_class.R_I_factor"
   _item.category_id     refine_ls_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_class_R_I_factor"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refine_ls_class.wR_factor_all
   _item_description.description  
;              For each reflection class, the weighted residual factor for all
               reflections included in the refinement. The reflections also
               satisfy the resolution limits established by
               _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
               See also the _refine_ls_class.R_factor_ definitions.

                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^
               wR = ( ------------------------------ )
                    (         sum w Y(obs)^2^       )

               Y(obs)  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y(calc) = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_refine_ls_class.wR_factor_all"
   _item.category_id     refine_ls_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_refine_ls_class_wR_factor_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refln.class_code
   _item_description.description  
;              The code identifying the class to which this reflection has been
               assigned. This code must match a value of _reflns_class.code.
               Reflections may be grouped into classes for a variety of
               purposes. For example, for modulated structures each reflection
               class may be defined by the number m=sum|m~i~|, where the m~i~
               are the integer coefficients that, in addition to h,k,l, index
               the corresponding diffraction vector in the basis defined
               for the reciprocal lattice.
;

   #
   _item.name            "_refln.class_code"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_refln_class_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refln.d_spacing
   _item_description.description  
;              The d spacing in angstroms for this reflection. This is related
               to the (sin theta)/lambda value by the expression
                    _refln.d_spacing = 2/(_refln.sint/lambda).
;

   #
   _item.name            "_refln.d_spacing"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_refln_d_spacing"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refln.include_status
   _item_description.description  
;              Classification of a reflection so as to indicate its status with
               respect to inclusion in the refinement and the calculation of
               R factors.
;

   #
   _item.name            "_refln.include_status"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_related.related_name   "_refln.status"
   _item_related.function_code  alternate
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     o  
;                                     (lower-case letter o for 'observed')
                                      satisfies _refine.ls_d_res_high
                                      satisfies _refine.ls_d_res_low
                                      exceeds _reflns.threshold_expression
;
  
     <  
;                                     satisfies _refine.ls_d_res_high
                                      satisfies _refine.ls_d_res_low
                                      does not exceed
                                        _reflns.threshold_expression
;
  
     -  "systematically absent reflection"  
     x  "unreliable measurement -- not used"  
     h  "does not satisfy _refine.ls_d_res_high"  
     l  "does not satisfy _refine.ls_d_res_low"  
   #
   _item_aliases.alias_name  "_refln_include_status"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__refln.mean_path_length_tbar
   _item_description.description  
;              Mean path length in millimetres through the crystal for this
               reflection.
;

   #
   _item.name            "_refln.mean_path_length_tbar"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  millimetres
   #
   _item_aliases.alias_name  "_refln_mean_path_length_tbar"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns.Friedel_coverage
   _item_description.description  
;              The proportion of Friedel-related reflections present in
               the number of  'independent' reflections specified by
               the item _reflns.number_all.

               This proportion is calculated as the ratio:

                 [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry)

               where, working from the DIFFRN_REFLN list,

               N(Crystal class) is the number of reflections obtained on
                  averaging under the symmetry of the crystal class
               N(Laue symmetry) is the number of reflections obtained on
                  averaging under the Laue symmetry.

               Examples:
                 (a) For centrosymmetric structures, the value of
                     _reflns.Friedel_coverage is
                     necessarily equal to 0.0, as the crystal class
                     is identical to the Laue symmetry.
                 (b) For whole-sphere data for a crystal in the space
                     group P1, _reflns.Friedel_coverage is equal to 1.0,
                     as no reflection h k l is equivalent to -h -k -l
                     in the crystal class and all Friedel pairs
                     {h k l; -h -k -l} have been measured.
                 (c) For whole-sphere data in space group Pmm2,
                    _reflns.Friedel_coverage
                     will be < 1.0 because although reflections h k l and
                     -h -k -l are not equivalent when h k l indices are
                     nonzero, they are when l=0.
                 (d) For a crystal in space group Pmm2, measurements of the
                     two inequivalent octants h >= 0, k >=0, l lead to the
                     same value as in (c), whereas measurements of the
                     two equivalent octants h >= 0, k, l >= 0 will lead to
                     a zero value for _reflns.Friedel_coverage.
;

   #
   _item.name            "_reflns.Friedel_coverage"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0  1.0  
     1.0  1.0  
   #
   _item_aliases.alias_name  "_reflns_Friedel_coverage"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns.number_gt
   _item_description.description  
;              The number of reflections in the REFLN list (not the
               DIFFRN_REFLN list) that are significantly intense, satisfying
               the criterion specified by _reflns.threshold_expression. This may
               include Friedel-equivalent reflections (i.e. those which are
               symmetry-equivalent under the Laue symmetry but inequivalent
               under the crystal class) according to the nature of the
               structure and the procedures used. Any special characteristics
               of the reflections included in the REFLN list should be
               described using the item _reflns.details.
;

   #
   _item.name            "_reflns.number_gt"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0  0  
     0  .  
   #
   _item_aliases.alias_name  "_reflns_number_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns.threshold_expression
   _item_description.description  
;              The threshold, usually based on multiples of u(I), u(F^2^)
               or u(F), that serves to identify significantly intense
               reflections, the number of which is given by _reflns.number_gt.
               These reflections are used in the calculation of
               _refine.ls_R_factor_gt.
;

   #
   _item.name            "_reflns.threshold_expression"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_threshold_expression"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
   _item_related.related_name   "_reflns.observed_criterion"
   _item_related.function_code  alternate
   #
   _item_type.code  text
   #
   _item_examples.case  I>2u(I)
   #
save_
#
save_reflns_class
   _category.description     
;              Data items in the REFLNS_CLASS category record details
               of the reflections used to determine the structural
               parameters for each reflection class.
;

   _category.id              reflns_class
   _category.mandatory_code  no
   #
   _category_key.name  "_reflns_class.code"
   #
   loop_
   _category_group.id
     inclusive_group  
     refln_group      
   #
   _category_examples.case    
;
    loop_
        _reflns_class.number_gt
        _reflns_class.code
               584     'Main'
               226     'Sat1'
               50      'Sat2'
;

   _category_examples.detail  
;
    Example 1 - example corresponding to the one-dimensional incommensurately
                modulated structure of K~2~SeO~4~.
;

   #
save_
#
save__reflns_class.code
   _item_description.description  "              The code identifying a certain reflection class."
   #
   _item.name            "_reflns_class.code"
   _item.category_id     reflns_class
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1   
     m1  
     s2  
   #
   _item_aliases.alias_name  "_reflns_class_code"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.description
   _item_description.description  "              Description of each reflection class."
   #
   _item.name            "_reflns_class.description"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "m=1 first order satellites"  
     "H0L0 common projection reflections"  
   #
   _item_aliases.alias_name  "_reflns_class_description"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.d_res_high
   _item_description.description  
;              For each reflection class, the smallest value in angstroms
               for the interplanar spacings for the reflections used in the
               refinement. This is called the highest resolution.
;

   #
   _item.name            "_reflns_class.d_res_high"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_reflns_class_d_res_high"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.d_res_low
   _item_description.description  
;              For each reflection class, the largest value in angstroms
               for the interplanar spacings for the reflections used in the
               refinement. This is called the lowest resolution.
;

   #
   _item.name            "_reflns_class.d_res_low"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_reflns_class_d_res_low"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.number_gt
   _item_description.description  
;              For each reflection class, the number of significantly intense
               reflections (see _reflns.threshold_expression) in the REFLN
               list (not the DIFFRN_REFLN list). This may include Friedel-
               equivalent reflections (i.e. those which are symmetry-equivalent
               under the Laue symmetry but inequivalent under the crystal
               class)  according to the nature of the structure and the
               procedures used. Any special characteristics of the reflections
               included in the REFLN list should be described using the item
               _reflns.details.
;

   #
   _item.name            "_reflns_class.number_gt"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0  0  
     0  .  
   #
   _item_aliases.alias_name  "_reflns_class_number_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.number_total
   _item_description.description  
;              For each reflection class, the total number of reflections
               in the REFLN list (not the DIFFRN_REFLN list). This may
               include Friedel-equivalent reflections (i.e. those which are
               symmetry-equivalent under the Laue symmetry but inequivalent
               under the crystal class) according to the nature of the
               structure and the procedures used.  Any special characteristics
               of the reflections included in the REFLN list should be
               described using the item _reflns.details.
;

   #
   _item.name            "_reflns_class.number_total"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0  0  
     0  .  
   #
   _item_aliases.alias_name  "_reflns_class_number_total"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.R_factor_all
   _item_description.description  
;              For each reflection class, the residual factor for all
               reflections included in the refinement.
               The reflections also satisfy the resolution limits established by
               _reflns_class.d_res_high and _reflns_class.d_res_low.
               This is the conventional R factor. See also the
               definition of _reflns_class.wR_factor_all.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                         sum | F(obs) |

               F(obs)  = the observed structure-factor amplitudes
               F(calc) = the calculated structure-factor amplitudes

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_reflns_class.R_factor_all"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns_class_R_factor_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.R_factor_gt
   _item_description.description  
;              For each reflection class, the residual factor for significantly
               intense reflections (see _reflns.threshold_expression) included
               in the refinement.
               The reflections also satisfy the resolution limits established by
               _reflns_class.d_res_high and _reflns_class.d_res_low.
               This is the conventional R factor. See also the
               definition of _reflns_class.wR_factor_all.

                   sum | F(obs) - F(calc) |
               R = ------------------------
                         sum | F(obs) |

               F(obs)  = the observed structure-factor amplitudes
               F(calc) = the calculated structure-factor amplitudes

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_reflns_class.R_factor_gt"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns_class_R_factor_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.R_Fsqd_factor
   _item_description.description  
;              For each reflection class, the residual factor R(F^2^) calculated
               on the squared amplitudes of the observed and calculated
               structure factors for the reflections judged significantly
               intense (i.e. satisfying the threshold specified by
               _reflns.threshold_expression) and included in the refinement.

               The reflections also satisfy the resolution limits established
               by _reflns_class.d_res_high and _reflns_class.d_res_low.

                          sum | F(obs)^2^ - F(calc)^2^ |
               R(Fsqd) = -------------------------------
                                  sum F(obs)^2^

               F(obs)^2^  = squares of the observed structure-factor amplitudes
               F(calc)^2^ = squares of the calculated structure-factor
                            amplitudes

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_reflns_class.R_Fsqd_factor"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns_class_R_Fsqd_factor"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.R_I_factor
   _item_description.description  
;              For each reflection class, the residual factor R(I) for the
               reflections judged significantly intense (i.e. satisfying the
               threshold specified by _reflns.threshold_expression) and
               included in the refinement.

               This is most often calculated in Rietveld refinements
               against powder data, where it is referred to as R~B~ or R~Bragg~.

                       sum | I(obs) - I(calc) |
               R(I) =  ------------------------
                              sum | I(obs) |

               I(obs)  = the net observed intensities
               I(calc) = the net calculated intensities

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_reflns_class.R_I_factor"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns_class_R_I_factor"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_class.wR_factor_all
   _item_description.description  
;              For each reflection class, the weighted residual factors for all
               reflections included in the refinement. The reflections also
               satisfy the resolution limits established by
               _reflns_class.d_res_high and _reflns_class.d_res_low.
               See also _reflns_class.R_factor_ definitions.

                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^
               wR = ( ------------------------------ )
                    (         sum w Y(obs)^2^       )

               Y(obs)  = the observed amplitude specified by
                         _refine.ls_structure_factor_coef
               Y(calc) = the calculated amplitude specified by
                         _refine.ls_structure_factor_coef
               w       = the least-squares weight

               and the sum is taken over the reflections of this class.
;

   #
   _item.name            "_reflns_class.wR_factor_all"
   _item.category_id     reflns_class
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns_class_wR_factor_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_shell.meanI_over_sigI_gt
   _item_description.description  
;              The ratio of the mean of the intensities of the significantly
               intense reflections (see _reflns.threshold_expression) in
               this shell to the mean of the standard uncertainties of the
               intensities of the significantly intense reflections in this
               shell.
;

   #
   _item.name            "_reflns_shell.meanI_over_sigI_gt"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_reflns_shell.meanI_over_uI_gt"
   _item_related.function_code  replaces
   #
   _item_aliases.alias_name  "_reflns_shell_meanI_over_sigI_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_shell.meanI_over_uI_all
   _item_description.description  
;              The ratio of the mean of the intensities of all reflections
               in this shell to the mean of the standard uncertainties of the
               intensities of all reflections in this shell.
;

   #
   _item.name            "_reflns_shell.meanI_over_uI_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_reflns_shell.meanI_over_sigI_all"
   _item_related.function_code  replacedby
   #
   _item_aliases.alias_name  "_reflns_shell_meanI_over_uI_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_shell.meanI_over_uI_gt
   _item_description.description  
;              The ratio of the mean of the intensities of the significantly
               intense reflections (see _reflns.threshold_expression) in
               this shell to the mean of the standard uncertainties of the
               intensities of the significantly intense reflections in this
               shell.
;

   #
   _item.name            "_reflns_shell.meanI_over_uI_gt"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_reflns_shell.meanI_over_sigI_gt"   alternate  
     "_reflns_shell.meanI_over_sigI_obs"  alternate  
   #
   _item_aliases.alias_name  "_reflns_shell_meanI_over_uI_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_shell.number_measured_gt
   _item_description.description  
;              The number of significantly intense reflections
               (see _reflns.threshold_expression) measured for this
               shell.
;

   #
   _item.name            "_reflns_shell.number_measured_gt"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_related.related_name   "_reflns_shell.number_measured_obs"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0  0  
     0  .  
   #
   _item_aliases.alias_name  "_reflns_shell_number_measured_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_shell.number_unique_gt
   _item_description.description  
;              The total number of significantly intense reflections
               (see _reflns.threshold_expression) resulting from merging
               measured symmetry-equivalent reflections for this resolution
               shell.
;

   #
   _item.name            "_reflns_shell.number_unique_gt"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_related.related_name   "_reflns_shell.number_unique_obs"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0  0  
     0  .  
   #
   _item_aliases.alias_name  "_reflns_shell_number_unique_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_shell.percent_possible_gt
   _item_description.description  
;              The percentage of geometrically possible reflections
               represented by significantly intense reflections
               (see _reflns.threshold_expression) measured for this
               shell.
;

   #
   _item.name            "_reflns_shell.percent_possible_gt"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_reflns_shell.percent_possible_obs"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0    0.0  
       0.0  100.0  
     100.0  100.0  
   #
   _item_aliases.alias_name  "_reflns_shell_percent_possible_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_shell.Rmerge_F_gt
   _item_description.description  
;              The value of Rmerge(F) for significantly intense reflections
               (see _reflns.threshold_expression) in a given shell.

                           sum~i~ ( sum~j~ | F~j~ - <F> | )
               Rmerge(F) = --------------------------------
                               sum~i~ ( sum~j~ <F> )

               F~j~  = the amplitude of the jth observation of reflection i
               <F> = the mean of the amplitudes of all observations of
                      reflection i

               sum~i~ is taken over all reflections
               sum~j~ is taken over all observations of each reflection.
;

   #
   _item.name            "_reflns_shell.Rmerge_F_gt"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_reflns_shell.Rmerge_F_obs"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns_shell_Rmerge_F_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__reflns_shell.Rmerge_I_gt
   _item_description.description  
;              The value of Rmerge(I) for significantly intense reflections
               (see _reflns.threshold_expression) in a given shell.

                           sum~i~ ( sum~j~ | I~j~ - <I> | )
               Rmerge(I) = --------------------------------
                               sum~i~ ( sum~j~ <I> )

               I~j~  = the intensity of the jth observation of reflection i
               <I> = the mean of the intensities of all observations of
                      reflection i

               sum~i~ is taken over all reflections
               sum~j~ is taken over all observations of each reflection.
;

   #
   _item.name            "_reflns_shell.Rmerge_I_gt"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_reflns_shell.Rmerge_I_obs"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns_shell_Rmerge_I_gt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save_space_group
   _category.description     
;              Contains all the data items that refer to the space group as a
               whole, such as its name or crystal system. They may be looped,
               for example, in a list of space groups and their properties.

               Only a subset of the SPACE_GROUP category items appear in
               this dictionary.  The remainder are found in the symmetry CIF
               dictionary.

               Space-group types are identified by their number as given in
               International Tables for Crystallography Vol. A. Specific
               settings of the space groups can be identified either by their
               Hall symbol or by specifying their symmetry operations.

               The commonly used Hermann-Mauguin symbol determines the
               space-group type uniquely but several different Hermann-Mauguin
               symbols may refer to the same space-group type. A Hermann-Mauguin
               symbol contains information on the choice of the basis, but not
               on the choice of origin.  Different formats for the
               Hermann-Mauguin symbol are found in the symmetry CIF dictionary.
;

   _category.id              space_group
   _category.mandatory_code  no
   #
   _category_key.name  "_space_group.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     symmetry_group   
   #
   _category_examples.case    
;
    _space_group.id                 1
    _space_group.name_H-M_alt       'C 2/c'
    _space_group.IT_number          15
    _space_group.name_Hall          '-C 2yc'
    _space_group.crystal_system     monoclinic
;

   _category_examples.detail  
;
    Example 1 - the monoclinic space group No. 15 with unique axis b.
;

   #
save_
#
save__space_group.crystal_system
   _item_description.description  
;              The name of the system of geometric crystal classes of space
               groups (crystal system) to which the space group belongs.
               Note that rhombohedral space groups belong to the
               trigonal system.
;

   #
   _item.name            "_space_group.crystal_system"
   _item.category_id     space_group
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_related.related_name   "_symmetry.cell_setting"
   _item_related.function_code  alternate
   #
   loop_
   _item_enumeration.value
     triclinic     
     monoclinic    
     orthorhombic  
     tetragonal    
     trigonal      
     hexagonal     
     cubic         
   #
   _item_aliases.alias_name  "_space_group_crystal_system"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__space_group.id
   _item_description.description  "              This is the unique identifier for the SPACE_GROUP category."
   #
   _item.name            "_space_group.id"
   _item.category_id     space_group
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_space_group_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__space_group.IT_number
   _item_description.description  
;              The number as assigned in International Tables for
               Crystallography Vol. A, specifying the proper affine class (i.e.
               the orientation-preserving affine class) of space groups
               (crystallographic space-group type) to which the space group
               belongs.  This number defines the space-group type but not
               the coordinate system in which it is expressed.
;

   #
   _item.name            "_space_group.IT_number"
   _item.category_id     space_group
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_related.related_name   "_symmetry.Int_Tables_number"
   _item_related.function_code  alternate
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       1    1  
       1  230  
     230  230  
   #
   _item_aliases.alias_name  "_space_group_IT_number"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__space_group.name_Hall
   _item_description.description  
;              Space-group symbol defined by Hall.

               Each component of the space-group name is separated by a
               space or an underscore.  The use of a space is strongly
               recommended.  The underscore is only retained because it
               was used in old CIFs.  It should not be
               used in new CIFs.

               _space_group.name_Hall uniquely defines the space group and
               its reference to a particular coordinate system.

               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum
                    (1981), A37, 921.
                    [See also International Tables for Crystallography
                    Vol. B (2001), Chapter 1.4, Appendix 1.4.2.]
;

   #
   _item.name            "_space_group.name_Hall"
   _item.category_id     space_group
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_related.related_name   "_symmetry.space_group_name_Hall"
   _item_related.function_code  alternate
   #
   loop_
   _item_examples.case
   _item_examples.detail
     "P 2c -2ac"     "equivalent to Pca21"  
     "-I 4bd 2ab 3"  "equivalent to Ia3d"  
   #
   _item_aliases.alias_name  "_space_group_name_Hall"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__space_group.name_H-M_alt
   _item_description.description  
;              _space_group.name_H-M_alt allows any Hermann-Mauguin symbol
               to be given. The way in which this item is used is determined
               by the user and in general is not intended to be interpreted by
               computer. It may, for example, be used to give one of the
               extended Hermann-Mauguin symbols given in Table 4.3.2.1 of
               International Tables for Crystallography Vol. A (2002) or
               a Hermann-Mauguin symbol for a conventional or unconventional
               setting.

               Each component of the space-group name is separated by a
               space or an underscore. The use of a space is strongly
               recommended.  The underscore is only retained because it
               was used in old CIFs. It should not be
               used in new CIFs. Subscripts should appear without special
               symbols. Bars should be given as negative signs before the
               numbers to which they apply.

               The commonly used Hermann-Mauguin symbol determines the space-
               group type uniquely but a given space-group type may be
               described by more than one Hermann-Mauguin symbol. The space-
               group type is best described using _space_group.IT_number.

               The Hermann-Mauguin symbol may contain information on the
               choice of basis, but not on the choice of origin. To
               define the setting uniquely, use _space_group.name_Hall or
               list the symmetry operations.
;

   #
   _item.name            "_space_group.name_H-M_alt"
   _item.category_id     space_group
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_related.related_name   "_symmetry.space_group_name_H-M"
   _item_related.function_code  alternate
   #
   _item_examples.case    
;                               loop_
                                   _space_group.name_H-M_alt
                                    'C m c m'
                                    'C 2/c 2/m 21/m'
                                    'A m a m'
;

   _item_examples.detail  "three examples for space group No. 63"
   #
   _item_aliases.alias_name  "_space_group_name_H-M_alt"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save_space_group_symop
   _category.description     
;              Contains information about the symmetry operations of the
               space group.
;

   _category.id              space_group_symop
   _category.mandatory_code  no
   #
   _category_key.name  "_space_group_symop.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     symmetry_group   
   #
   _category_examples.case    
;   loop_
    _space_group_symop.id
    _space_group_symop.operation_xyz
      1    x,y,z
      2   -x,-y,-z
      3   -x,1/2+y,1/2-z
      4    x,1/2-y,1/2+z
;

   _category_examples.detail  
;
    Example 1 - The symmetry operations for the space group P21/c.
;

   #
save_
#
save__space_group_symop.id
   _item_description.description  
;              An arbitrary identifier that uniquely labels each symmetry
               operation in the list.
;

   #
   _item.name            "_space_group_symop.id"
   _item.category_id     space_group_symop
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_related.related_name   "_symmetry_equiv.id"
   _item_related.function_code  alternate
   #
   _item_aliases.alias_name  "_space_group_symop_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__space_group_symop.operation_xyz
   _item_description.description  
;               A parsable string giving one of the symmetry operations of the
                space group in algebraic form.  If W is a matrix representation
                of the rotational part of the symmetry operation defined by the
                positions and signs of x, y and z, and w is a column of
                translations defined by the fractions, an equivalent position
                X' is generated from a given position X by the equation

                          X' = WX + w

                (Note: X is used to represent bold_italics_x in International
                Tables for Crystallography Vol. A, Part 5)

                When a list of symmetry operations is given, it must contain
                a complete set of coordinate representatives which generates
                all the operations of the space group by the addition of
                all primitive translations of the space group. Such
                representatives are to be found as the coordinates of
                the general-equivalent position in International Tables for
                Crystallography Vol. A (2002), to which it is necessary to
                add any centring translations shown above the
                general-equivalent position.

                That is to say, it is necessary to list explicity all the
                symmetry operations required to generate all the atoms in
                the unit cell defined by the setting used.
;

   #
   _item.name            "_space_group_symop.operation_xyz"
   _item.category_id     space_group_symop
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_related.related_name   "_symmetry_equiv.pos_as_xyz"
   _item_related.function_code  alternate
   #
   _item_examples.case    x,1/2-y,1/2+z
   _item_examples.detail  
;                                glide reflection through the plane (x,1/4,z),
                                 with glide vector 1/2 c
;

   #
   _item_aliases.alias_name  "_space_group_symop_operation_xyz"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__space_group_symop.sg_id
   _item_description.description  
;              This must match a particular value of _space_group.id, allowing
               the symmetry operation to be identified with a particular space
               group.
;

   #
   _item.name            "_space_group_symop.sg_id"
   _item.category_id     space_group_symop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_space_group_symop_sg_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save_valence_param
   _category.description     
;              Data items in the VALENCE_PARAM category define the
               parameters used for calculating bond valences from bond
               lengths.  In addition to the parameters, a pointer
               is given to the reference (in VALENCE_REF) from which
               the bond-valence parameters were taken.
;

   _category.id              valence_param
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_valence_param.atom_1"  
     "_valence_param.atom_1_valence"  
     "_valence_param.atom_2"  
     "_valence_param.atom_2_valence"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chemical_group   
   #
   _category_examples.case    
;
    loop_
    _valence_param.atom_1
    _valence_param.atom_1_valence
    _valence_param.atom_2
    _valence_param.atom_2_valence
    _valence_param.Ro
    _valence_param.B
    _valence_param.ref_id
    _valence_param.details
      Cu 2 O -2 1.679 0.37 a .
      Cu 2 O -2 1.649 0.37 j .
      Cu 2 N -3 1.64  0.37 m '2-coordinate N'
      Cu 2 N -3 1.76  0.37 m '3-coordinate N'
    loop_
    _valence_ref.id
    _valence_ref.reference
      a  'Brown & Altermatt (1985), Acta Cryst. B41, 244-247'
      j  'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205'
      m  'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'
;

   _category_examples.detail  
;
    Example 1 - a bond-valence parameter list with accompanying references.
;

   #
save_
#
save__valence_param.atom_1
   _item_description.description  
;              The element symbol of the first atom forming the bond whose
               bond-valence parameters are given in this category.
;

   #
   _item.name            "_valence_param.atom_1"
   _item.category_id     valence_param
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_valence_param_atom_1"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__valence_param.atom_1_valence
   _item_description.description  
;              The valence (formal charge) of the first atom whose
               bond-valence parameters are given in this category.
;

   #
   _item.name            "_valence_param.atom_1_valence"
   _item.category_id     valence_param
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_valence_param_atom_1_valence"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__valence_param.atom_2
   _item_description.description  
;              The element symbol of the second atom forming the bond whose
               bond-valence parameters are given in this category.
;

   #
   _item.name            "_valence_param.atom_2"
   _item.category_id     valence_param
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_valence_param_atom_2"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__valence_param.atom_2_valence
   _item_description.description  
;              The valence (formal charge) of the second atom whose
               bond-valence parameters are given in this category.
;

   #
   _item.name            "_valence_param.atom_2_valence"
   _item.category_id     valence_param
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_valence_param_atom_2_valence"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__valence_param.B
   _item_description.description  
;              The bond-valence parameter B used in the expression

                     s = exp[(Ro - R)/B]

               where s is the valence of a bond of length R.
;

   #
   _item.name            "_valence_param.B"
   _item.category_id     valence_param
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_valence_param_B"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__valence_param.details
   _item_description.description  "              Details of or comments on the bond-valence parameters."
   #
   _item.name            "_valence_param.details"
   _item.category_id     valence_param
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_valence_param_details"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__valence_param.id
   _item_description.description  
;              An identifier for the valence parameters of a bond between
               the given atoms.
;

   #
   _item.name            "_valence_param.id"
   _item.category_id     valence_param
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_valence_param_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__valence_param.ref_id
   _item_description.description  
;              An identifier which links to the reference to the source
               from which the bond-valence parameters are taken. A child
               of _valence_ref.id which it must match.
;

   #
   _item.name            "_valence_param.ref_id"
   _item.category_id     valence_param
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_valence_param_ref_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__valence_param.Ro
   _item_description.description  
;              The bond-valence parameter Ro used in the expression

                     s = exp[(Ro - R)/B]

               where s is the valence of a bond of length R.
;

   #
   _item.name            "_valence_param.Ro"
   _item.category_id     valence_param
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_valence_param_Ro"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save_valence_ref
   _category.description     
;              Data items in the VALENCE_REF category list the references
               from which the bond-valence parameters have been taken.
;

   _category.id              valence_ref
   _category.mandatory_code  no
   #
   _category_key.name  "_valence_ref.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chemical_group   
   #
save_
#
save__valence_ref.id
   _item_description.description  
;              An identifier for items in this category. Parent of
               _valence_param.ref_id, which must have the same value.
;

   #
   _item.name            "_valence_ref.id"
   _item.category_id     valence_ref
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_valence_ref_id"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save__valence_ref.reference
   _item_description.description  
;              Literature reference from which the valence parameters
               identified by _valence_param.id were taken.
;

   #
   _item.name            "_valence_ref.reference"
   _item.category_id     valence_ref
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_valence_ref_reference"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.3
   #
save_
#
save_pdbx_audit
   _category.description     "              The PDBX_AUDIT holds current version information."
   _category.id              pdbx_audit
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_audit.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
   #
save_
#
save__pdbx_audit.entry_id
   _item_description.description  "      The value of _pdbx_audit.entry_id identifies the data block."
   #
   _item.name            "_pdbx_audit.entry_id"
   _item.category_id     pdbx_audit
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_audit.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_examples.case  BDL001
   #
save_
#
save__pdbx_audit.current_version
   _item_description.description  "      The value of _pdbx_audit.entry_id identifies the data block."
   #
   _item.name            "_pdbx_audit.current_version"
   _item.category_id     pdbx_audit
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_audit.current_version"
   _item_linked.parent_name  "_audit.revision_id"
   #
   _item_examples.case  1
   #
save_
#
save_pdbx_version
   _category.description     
;              Data items in the PDBX_VERSION category record details about the
               version of this entry.
;

   _category.id              pdbx_version
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_version.entry_id"  
     "_pdbx_version.major_version"  
     "_pdbx_version.minor_version"  
     "_pdbx_version.revision_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_version.entry_id                      1ABC
    _pdbx_version.revision_date                 '2011-05-02'
    _pdbx_version.major_version                 4
    _pdbx_version.minor_version                 0001
    _pdbx_version.revision_type                'Citation'
    _pdbx_version.details
    ;  Primary citation page numbers added.
    ;
;

   #
   _pdbx_category_context.type         WWPDB_DEPRECATED
   _pdbx_category_context.category_id  pdbx_version
   #
save_
#
save__pdbx_version.entry_id
   _item_description.description  "    This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_pdbx_version.entry_id"
   _item.category_id     pdbx_version
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_version.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_version.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_version.revision_date
   _item_description.description  
;              A date for the current version or revision. The date format is
               yyyy-mm-dd.
;

   #
   _item.name            "_pdbx_version.revision_date"
   _item.category_id     pdbx_version
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  2006-07-12
   #
   _item_aliases.alias_name  "_rcsb_version.revision_date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_pdbx_audit_revision_history.revision_date"
   _item_related.function_code  replacedby
   #
save_
#
save__pdbx_version.major_version
   _item_description.description  
;              Major version number for this datablock.
;

   #
   _item.name            "_pdbx_version.major_version"
   _item.category_id     pdbx_version
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  4
   #
   _item_aliases.alias_name  "_rcsb_version.major_version"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_pdbx_audit_revision_history.major_revision"
   _item_related.function_code  replacedby
   #
save_
#
save__pdbx_version.minor_version
   _item_description.description  
;              Minor version identifier for this datablock:

               The minor version is incremented for each datablock revision.
;

   #
   _item.name            "_pdbx_version.minor_version"
   _item.category_id     pdbx_version
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  0004
   #
   _item_aliases.alias_name  "_rcsb_version.minor_version"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_pdbx_audit_revision_history.minor_revision"
   _item_related.function_code  replacedby
   #
save_
#
save__pdbx_version.details
   _item_description.description  "              A text description of any special details of the current version."
   #
   _item.name            "_pdbx_version.details"
   _item.category_id     pdbx_version
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Includes new 3dem experimental data items"
   #
   _item_aliases.alias_name  "_rcsb_version.details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_pdbx_audit_revision_details.description"
   _item_related.function_code  replacedby
   #
save_
#
save__pdbx_version.revision_type
   _item_description.description  "              The content type that associated with the revision."
   #
   _item.name            "_pdbx_version.revision_type"
   _item.category_id     pdbx_version
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Entry title"
   #
   _item_aliases.alias_name  "_rcsb_version.revision_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Entry title"                        .  
     "Function and keywords"              .  
     "Entry authorship"                   .  
     Citation                             .  
     "Polymer description"                .  
     "Non-polymer description"            .  
     "Source and taxonomy"                .  
     "Experimental method"                .  
     "Refinement description"             .  
     "Data collection"                    .  
     "Biological assembly"                .  
     "Geometry validation"                .  
     "Sequence database correspondence"   .  
     "Secondary structure"                .  
     "Binding sites and description"      .  
     "Atom nomenclature"                  .  
     "Atom element type assignment"       .  
     "Atom occupancy"                     .  
     "Atom temperature factor"            .  
     "Solvent atom position"              .  
     Linkage                              .  
     Advisory                             .  
     "Version format compliance"          .  
     "Flag nonstandard coordinate frame"  .  
     "Flag residual B-value"              .  
     "Initial release"                    .  
     Other                                .  
   #
   _item_related.related_name   "_pdbx_audit_revision_group.group"
   _item_related.function_code  replacedby
   #
save_
#
save_pdbx_audit_author
   _category.description     
;              Data items in the PDBX_AUDIT_AUTHOR category record details about
               the author(s) of the data block.
;

   _category.id              pdbx_audit_author
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_audit_author.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP
;

   _category_examples.case    
;
     loop_
    _pdbx_audit_author.name
    _pdbx_audit_author.address
    _pdbx_audit_author.ordinal
     'Fitzgerald, Paula M.D.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
      1
     'McKeever, Brian M.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
     2
     'Van Middlesworth, J.F.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
     3
     'Springer, James P.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
     4
;

   #
save_
#
save__pdbx_audit_author.address
   _item_description.description  
;              The address of an author of this data block. If there are
               multiple authors, _pdbx_audit_author.address is looped with
               _pdbx_audit_author.name.
;

   #
   _item.name            "_pdbx_audit_author.address"
   _item.category_id     pdbx_audit_author
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 Department
                                  Institute
                                  Street
                                  City and postcode
                                  COUNTRY
;

   #
save_
#
save__pdbx_audit_author.name
   _item_description.description  
;              The name of an author of this data block. If there are multiple
               authors, _pdbx_audit_author.name is looped with _pdbx_audit_author.address.
               The family name(s), followed by a comma and including any
               dynastic compoents, precedes the first name(s) or initial(s).
;

   #
   _item.name            "_pdbx_audit_author.name"
   _item.category_id     pdbx_audit_author
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Bleary, Percival R."  
     "O'Neil, F.K."  
     "Van den Bossche, G."  
     "Yang, D.-L."  
     "Simonov, Yu.A"  
   #
save_
#
save__pdbx_audit_author.ordinal
   _item_description.description  "              A unique sequential integer identifier for each author."
   #
   _item.name            "_pdbx_audit_author.ordinal"
   _item.category_id     pdbx_audit_author
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save_pdbx_database_message
   _category.description     
;              The PDBX_DATABASE_MESSAGE category provides information about
               correspondance related to a structure deposition.
;

   _category.id              pdbx_database_message
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_database_message.message_id"  
     "_pdbx_database_message.entry_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
save_
#
save__pdbx_database_message.entry_id
   _item_description.description  "      The value of _pdbx_database_message.entry_id identifies the data block."
   #
   _item.name            "_pdbx_database_message.entry_id"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_database_message.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_examples.case  BDL001
   #
   _item_aliases.alias_name  "_ndb_database_message.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.message_id
   _item_description.description  
;              This is an unique and sequential identifier for a message.
;

   #
   _item.name            "_pdbx_database_message.message_id"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "message 1"
   #
   _item_aliases.alias_name  "_ndb_database_message.message_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.date
   _item_description.description  
;              This is the date when a message was sent or received.
;

   #
   _item.name            "_pdbx_database_message.date"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_aliases.alias_name  "_ndb_database_message.date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.content_type
   _item_description.description  
;              This code defines the content of the message.
;

   #
   _item.name            "_pdbx_database_message.content_type"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     DEPOSIT   "A component of a deposition or revision"  
     REMINDER  "A message reminding the depositor to send materials"  
     QUERY     "A query to a depositor for specific information"  
     OTHER     "A miscellaneous message"  
   #
   _item_aliases.alias_name  "_ndb_database_message.content_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.message_type
   _item_description.description  
;              Defines how the message was sent or received.
;

   #
   _item.name            "_pdbx_database_message.message_type"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     FAX    "A facsimile message"  
     EMAIL  "An electronic mail message"  
     MAIL   "A conventional mail message"  
     PHONE  "A phone message"  
   #
   _item_aliases.alias_name  "_ndb_database_message.message_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.sender
   _item_description.description  
;              The name of the sender.
;

   #
   _item.name            "_pdbx_database_message.sender"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_database_message.sender"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.sender_address_fax
   _item_description.description  
;              The FAX phone number of the sender.
;

   #
   _item.name            "_pdbx_database_message.sender_address_fax"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  fax
   #
   _item_aliases.alias_name  "_ndb_database_message.sender_address_fax"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.sender_address_phone
   _item_description.description  
;              The phone number of the sender.
;

   #
   _item.name            "_pdbx_database_message.sender_address_phone"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  phone
   #
   _item_aliases.alias_name  "_ndb_database_message.sender_address_phone"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.sender_address_email
   _item_description.description  
;              The email address of the sender.
;

   #
   _item.name            "_pdbx_database_message.sender_address_email"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  email
   #
   _item_aliases.alias_name  "_ndb_database_message.sender_address_email"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.sender_address_mail
   _item_description.description  
;              The postal address of the sender.
;

   #
   _item.name            "_pdbx_database_message.sender_address_mail"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_database_message.sender_address_mail"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.receiver
   _item_description.description  
;              The name of the receiver.
;

   #
   _item.name            "_pdbx_database_message.receiver"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_database_message.receiver"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.receiver_address_fax
   _item_description.description  
;              The FAX phone number of the receiver.
;

   #
   _item.name            "_pdbx_database_message.receiver_address_fax"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  fax
   #
   _item_aliases.alias_name  "_ndb_database_message.receiver_address_fax"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.receiver_address_phone
   _item_description.description  
;              The phone number of the receiver.
;

   #
   _item.name            "_pdbx_database_message.receiver_address_phone"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  phone
   #
   _item_aliases.alias_name  "_ndb_database_message.receiver_address_phone"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.receiver_address_email
   _item_description.description  
;              The email address of the receiver.
;

   #
   _item.name            "_pdbx_database_message.receiver_address_email"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  email
   #
   _item_aliases.alias_name  "_ndb_database_message.receiver_address_email"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.receiver_address_mail
   _item_description.description  
;              The postal address of the receiver.
;

   #
   _item.name            "_pdbx_database_message.receiver_address_mail"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_database_message.receiver_address_mail"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_message.message
   _item_description.description  
;              The text of the message.
;

   #
   _item.name            "_pdbx_database_message.message"
   _item.category_id     pdbx_database_message
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_database_message.message"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_database_PDB_obs_spr
   _category.description     
;              The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders
               for information on obsolete/superseded PDB entries
;

   _category.id              pdbx_database_PDB_obs_spr
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_database_PDB_obs_spr.pdb_id"  
     "_pdbx_database_PDB_obs_spr.replace_pdb_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
save_
#
save__pdbx_database_PDB_obs_spr.id
   _item_description.description  "     Identifier for the type of obsolete entry to be added to this entry."
   #
   _item.name            "_pdbx_database_PDB_obs_spr.id"
   _item.category_id     pdbx_database_PDB_obs_spr
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  OBSLTE
   #
   loop_
   _item_enumeration.value
     OBSLTE  
     SPRSDE  
   #
   _item_aliases.alias_name  "_ndb_database_PDB_obs_spr.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_PDB_obs_spr.date
   _item_description.description  
;              The date of replacement.
;

   #
   _item.name            "_pdbx_database_PDB_obs_spr.date"
   _item.category_id     pdbx_database_PDB_obs_spr
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1997-03-30
   #
   _item_aliases.alias_name  "_ndb_database_PDB_obs_spr.date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_PDB_obs_spr.pdb_id
   _item_description.description  
;              The new PDB identifier for the replaced entry.
;

   #
   _item.name            "_pdbx_database_PDB_obs_spr.pdb_id"
   _item.category_id     pdbx_database_PDB_obs_spr
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2ABC
   #
   _item_aliases.alias_name  "_ndb_database_PDB_obs_spr.pdb_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_PDB_obs_spr.replace_pdb_id
   _item_description.description  
;              The PDB identifier for the replaced (OLD) entry/entries.
;

   #
   _item.name            "_pdbx_database_PDB_obs_spr.replace_pdb_id"
   _item.category_id     pdbx_database_PDB_obs_spr
   _item.mandatory_code  yes
   #
   _item_type.code  pdbx_PDB_obsoleted_db_id
   #
   _item_examples.case  3ABC
   #
   _pdbx_item_description.name         "_pdbx_database_PDB_obs_spr.replace_pdb_id"
   _pdbx_item_description.description  "The PDB identifier(s) for the entry/entries to be replaced by this on-going deposition"
   #
   _item_aliases.alias_name  "_ndb_database_PDB_obs_spr.replace_pdb_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_PDB_obs_spr.details
   _item_description.description  
;              Details related to the replaced or replacing entry.
;

   #
   _item.name            "_pdbx_database_PDB_obs_spr.details"
   _item.category_id     pdbx_database_PDB_obs_spr
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_database_PDB_obs_spr.details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_database_proc
   _category.description     "              Internal records to track the data processing cycle."
   _category.id              pdbx_database_proc
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_database_proc.cycle_id"  
     "_pdbx_database_proc.entry_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
   _category_examples.case  
;
     _pdbx_database_proc.entry_id           'BDL001'
     _pdbx_database_proc.cycle_id           1
     _pdbx_database_proc.date_begin_cycle   1998-02-27
     _pdbx_database_proc.date_end_cycle     1998-02-27
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_database_proc
   #
save_
#
save__pdbx_database_proc.entry_id
   _item_description.description  "     The value of _pdbx_database_proc.entry_id identifies the data block."
   #
   _item.name            "_pdbx_database_proc.entry_id"
   _item.category_id     pdbx_database_proc
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_database_proc.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_examples.case  BDL001
   #
   _item_aliases.alias_name  "_ndb_database_proc.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_proc.cycle_id
   _item_description.description  
;              This is a number of the processing cycle.
;

   #
   _item.name            "_pdbx_database_proc.cycle_id"
   _item.category_id     pdbx_database_proc
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  "1 for the initial cycle"
   #
   _item_aliases.alias_name  "_ndb_database_proc.cycle_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_proc.date_begin_cycle
   _item_description.description  
;              This is the date of the start of the processing cycle.
;

   #
   _item.name            "_pdbx_database_proc.date_begin_cycle"
   _item.category_id     pdbx_database_proc
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-27
   #
   _item_aliases.alias_name  "_ndb_database_proc.date_begin_cycle"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_proc.date_end_cycle
   _item_description.description  
;              This is the date of the end of the processing cycle.
;

   #
   _item.name            "_pdbx_database_proc.date_end_cycle"
   _item.category_id     pdbx_database_proc
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-27
   #
   _item_aliases.alias_name  "_ndb_database_proc.date_end_cycle"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_proc.details
   _item_description.description  
;              Special details about the current processing cycle.
;

   #
   _item.name            "_pdbx_database_proc.details"
   _item.category_id     pdbx_database_proc
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_database_proc.details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_database_remark
   _category.description     
;
       Data items in the PDBX_DATABASE_REMARK category record keep additional
       information about the entry.  They are mostly used to create
       'non-standard' PDB REMARK annotations (6-99).
;

   _category.id              pdbx_database_remark
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_database_remark.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 1ABC
;

   _category_examples.case    
;
     loop_
    _pdbx_database_remark.id
    _pdbx_database_remark.text
    1
    ; THE NON-CRYSTALLOGRAPHIC RELATIONSHIP BETWEEN THE THREE
      DOUBLE HELICES IN THE ASYMMETRIC UNIT IS DESCRIBED
      IN THE MTRIX1-3 RECORDS.
    ;
;

   #
save_
#
save__pdbx_database_remark.id
   _item_description.description  "              A unique identifier for the PDB remark record."
   #
   _item.name            "_pdbx_database_remark.id"
   _item.category_id     pdbx_database_remark
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_database_PDB_remark.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_remark.text
   _item_description.description  "              The full text of the PDB remark record."
   #
   _item.name            "_pdbx_database_remark.text"
   _item.category_id     pdbx_database_remark
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_rcsb_database_PDB_remark.text"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_database_status
   _category.description     
;              These are internal RCSB records to keep track of data processing
               and status of the entry.
;

   _category.id              pdbx_database_status
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_database_status.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
   _category_examples.case  
;
     _pdbx_database_status.entry_id                      1ABC
     _pdbx_database_status.status_code                   REL
     _pdbx_database_status.deposit_site                  RCSB
     _pdbx_database_status.process_site                  RCSB
;

   #
save_
#
save__pdbx_database_status.status_code
   _item_description.description  "              Code for status of file."
   #
   _item.name            "_pdbx_database_status.status_code"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PROC  "To be processed"  
     WAIT  "Processing started, waiting for author input to continue processing"  
     REL   Released  
     HOLD  "On hold until yyyy-mm-dd"  
     HPUB  "On hold until publication"  
     REFI  "Re-refined entry"  
     OBS   "Entry has been obsoleted"  
     WDRN  "Deposition has been withdrawn"  
     AUTH  "Processed, waiting for author review and approval"  
     POLC  "Processing, waiting for a policy decision"  
     REPL  "Author sent new coordinates to be incorporated"  
     AUCO  "Author corrections pending review"  
     TRSF  "Entry transferred to another data repository"  
     RMVD  "Entry has been removed"  
     DEL   "Deprecated code"  
     REV   "Deprecated code"  
     UPD   "Deprecated code"  
     BIB   "Deprecated code"  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_database_status.status_code"  AUTH  .  
     "_pdbx_database_status.status_code"  HOLD  .  
     "_pdbx_database_status.status_code"  HPUB  .  
     "_pdbx_database_status.status_code"  OBS   .  
     "_pdbx_database_status.status_code"  POLC  .  
     "_pdbx_database_status.status_code"  PROC  .  
     "_pdbx_database_status.status_code"  REFI  .  
     "_pdbx_database_status.status_code"  REL   .  
     "_pdbx_database_status.status_code"  REPL  .  
     "_pdbx_database_status.status_code"  RMVD  .  
     "_pdbx_database_status.status_code"  WAIT  .  
     "_pdbx_database_status.status_code"  WDRN  .  
   #
   loop_
   _item_examples.case
     REL   
     HPUB  
   #
   _item_aliases.alias_name  "_ndb_database_status.status_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_status.author_release_status_code
   _item_description.description  "              The release status authorized by the depositor."
   #
   _item.name            "_pdbx_database_status.author_release_status_code"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     REL   Release  
     HOLD  "On hold until yyyy-mm-dd"  
     HPUB  "On hold until publication"  
     REFI  "Re-refined entry"  
     OBS   "Entry has been obsoleted"  
     WDRN  "Entry has been withdrawn"  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_database_status.author_release_status_code"  HOLD  .  
     "_pdbx_database_status.author_release_status_code"  HPUB  .  
     "_pdbx_database_status.author_release_status_code"  REL   .  
   #
   _item_examples.case  
;
     REL   = Release
     HOLD  = On hold until yyyy-mm-dd
     HPUB  = On hold until publication
     OBS   = Entry has been obsoleted
     WDRN  = Entry has been withdrawn by depositor
;

   #
   _item_aliases.alias_name  "_ndb_database_status.author_release_status_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.author_release_status_code"
   #
save_
#
save__pdbx_database_status.status_code_sf
   _item_description.description  "              Code for status of structure factor file."
   #
   _item.name            "_pdbx_database_status.status_code_sf"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PROC  "To be processed"  
     WAIT  "Processing started, waiting for author input to continue processing"  
     REL   Released  
     HOLD  "On hold until yyyy-mm-dd"  
     HPUB  "On hold until publication"  
     OBS   "Entry has been obsoleted"  
     WDRN  "Deposition has been withdrawn"  
     AUTH  "Processed, waiting for author review and approval"  
     POLC  "Processing, waiting for a policy decision"  
     REPL  "Author sent new data to be incorporated"  
     RMVD  "Entry has been removed"  
   #
   _item_examples.case  
;
     PROC  = To be processed
     REL   = Released
     HOLD  = On hold until yyyy-mm-dd
     HPUB  = On hold until publication
     OBS   = Entry has been obsoleted
     WDRN  = Entry has been withdrawn by depositor
     WAIT  = Awaiting author approval
;

   #
   _item_aliases.alias_name  "_ndb_database_status.status_code_sf"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_status.status_code_mr
   _item_description.description  "              Code for status of NMR constraints file."
   #
   _item.name            "_pdbx_database_status.status_code_mr"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PROC  "To be processed"  
     WAIT  "Processing started, waiting for author input to continue processing"  
     REL   Released  
     HOLD  "On hold until yyyy-mm-dd"  
     HPUB  "On hold until publication"  
     OBS   "Entry has been obsoleted"  
     WDRN  "Deposition has been withdrawn"  
     AUTH  "Processed, waiting for author review and approval"  
     POLC  "Processing, waiting for a policy decision"  
     REPL  "Author sent new data to be incorporated"  
     AUCO  "Author corrections pending review"  
     RMVD  "Entry has been removed"  
   #
   _item_examples.case  
;
     PROC  = To be processed
     REL   = Release
     HOLD  = On hold until yyyy-mm-dd
     HPUB  = On hold until publication
     OBS   = Entry has been obsoleted
     WDRN  = Entry has been withdrawn by depositor
     WAIT  = Awaiting author approval
;

   #
   _item_aliases.alias_name  "_ndb_database_status.status_code_mr"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_status.dep_release_code_coordinates
   _item_description.description  
;
The deposited coordinates for this deposition will be released according
the value of this item.
;

   #
   _item.name            "_pdbx_database_status.dep_release_code_coordinates"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_database_status.dep_release_code_coordinates"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_default.value  "RELEASE NOW"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "RELEASE NOW"           "Release immediately"  
     "HOLD FOR PUBLICATION"  "Hold until primary citation is published"  
     "HOLD FOR 4 WEEKS"      "Hold for 4 weeks"  
     "HOLD FOR 6 WEEKS"      "Hold for 6 weeks"  
     "HOLD FOR 8 WEEKS"      "Hold for 8 weeks"  
     "HOLD FOR 6 MONTHS"     "Hold for 6 months"  
     "HOLD FOR 1 YEAR"       "Hold for 1 year"  
   #
   _item_examples.case  
;
     RELEASE NOW          =    Release immediately
     HOLD FOR PUBLICATION =    Hold until the primary citation is published
     HOLD FOR 4 WEEKS     =    Hold for 4 weeks
     HOLD FOR 6 WEEKS     =    Hold for 6 weeks
     HOLD FOR 8 WEEKS     =    Hold for 8 weeks
     HOLD FOR 6 MONTHS    =    Hold for 6 months
     HOLD FOR 1 YEAR      =    Hold for 1 year
;

   #
   _pdbx_item_description.name         "_pdbx_database_status.dep_release_code_coordinates"
   _pdbx_item_description.description  "Choose the manner in which you would like the atomic coordinates for this deposition to be released to the public. You may choose to delay the release of your coordinate data until publication or for up to one year from the date of deposition. You must notify the PDB when your paper is published. If you wish the hold to be removed before the year is up, you must notify the PDB. Please note that many journals require the release of coordinate data at the time of publication."
   #
   _item_aliases.alias_name  "_ndb_database_status.dep_release_code_coordinates"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.dep_release_code_coordinates"
   #
save_
#
save__pdbx_database_status.dep_release_code_sequence
   _item_description.description  
;
The sequence information for this deposition will be released according
the value of this item.  Setting this status code to "RELEASE NOW" indicates
that the macromolecular sequence(s) for this entry may be displayed in PDB
status reports prior to the release of the entry.   Setting this status
code to "HOLD FOR RELEASE" conceals the sequence information in PDB status
reports until the coordinate data for this entry are released.
;

   #
   _item.name            "_pdbx_database_status.dep_release_code_sequence"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_default.value  "RELEASE NOW"
   #
   _pdbx_item.name            "_pdbx_database_status.dep_release_code_sequence"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_database_status.dep_release_code_sequence"
   _pdbx_item_description.description  'The sequence information for this deposition will be released according the value of this item.  Setting this status code to "RELEASE NOW" indicates that the macromolecular sequence(s) for this entry may be displayed in PDB status reports prior to the release of the entry.    The PDB will release your sequence data after the annotated entry is sent to the contact author and a reply is received, or after 3 weeks from the date the wwPDB IDcode is issued.  Setting this status code to "HOLD FOR RELEASE" conceals the sequence information in PDB status reports until the coordinate data for this entry are released.'
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "RELEASE NOW"       "Release sequence information in status reports immediately"  
     "HOLD FOR RELEASE"  
;Conceal sequence information in status reports until coordinate data
is released
;
  
   #
   _item_examples.case  
;
 RELEASE NOW =      Release sequence information in status reports immediately
 HOLD FOR RELEASE = Conceal sequence information in status reports until
                    coordinate data is release
;

   #
   _item_aliases.alias_name  "_ndb_database_status.dep_release_code_sequence"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.dep_release_code_sequence"
   #
save_
#
save__pdbx_database_status.dep_release_code_struct_fact
   _item_description.description  
;
The deposited structure factors for this deposition will be released according
the value of this item.
;

   #
   _item.name            "_pdbx_database_status.dep_release_code_struct_fact"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_default.value  "RELEASE NOW"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "RELEASE NOW"           "Release immediately"  
     "HOLD FOR PUBLICATION"  "Hold until primary citation is published"  
     "HOLD FOR 4 WEEKS"      "Hold for 4 weeks"  
     "HOLD FOR 6 WEEKS"      "Hold for 6 weeks"  
     "HOLD FOR 8 WEEKS"      "Hold for 8 weeks"  
     "HOLD FOR 6 MONTHS"     "Hold for 6 months"  
     "HOLD FOR 1 YEAR"       "Hold for 1 year"  
     "HOLD FOR 4 YEARS"      "Hold for 4 years"  
   #
   _item_examples.case  
;
     RELEASE NOW          =    Release immediately
     HOLD FOR PUBLICATION =    Hold until the primary citation is published
     HOLD FOR 4 WEEKS     =    Hold for 4 weeks
     HOLD FOR 6 WEEKS     =    Hold for 6 weeks
     HOLD FOR 8 WEEKS     =    Hold for 8 weeks
     HOLD FOR 6 MONTHS    =    Hold for 6 months
     HOLD FOR 1 YEAR      =    Hold for 1 year
;

   #
   _pdbx_item_description.name         "_pdbx_database_status.dep_release_code_struct_fact"
   _pdbx_item_description.description  "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition.  However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status."
   #
   _item_aliases.alias_name  "_ndb_database_status.dep_release_code_struct_fact"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.dep_release_code_struct_fact"
   #
save_
#
save__pdbx_database_status.dep_release_code_nmr_constraints
   _item_description.description  
;
The deposited NMR constrait data for this deposition will be released according
the value of this item.
;

   #
   _item.name            "_pdbx_database_status.dep_release_code_nmr_constraints"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_default.value  "RELEASE NOW"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "RELEASE NOW"           "Release immediately"  
     "HOLD FOR PUBLICATION"  "Hold until primary citation is published"  
     "HOLD FOR 4 WEEKS"      "Hold for 4 weeks"  
     "HOLD FOR 6 WEEKS"      "Hold for 6 weeks"  
     "HOLD FOR 6 MONTHS"     "Hold for 6 months"  
     "HOLD FOR 1 YEAR"       "Hold for 1 year"  
   #
   _item_examples.case  
;
     RELEASE NOW          =    Release immediately
     HOLD FOR PUBLICATION =    Hold until the primary citation is published
     HOLD FOR 4 WEEKS     =    Hold for 4 weeks
     HOLD FOR 6 WEEKS     =    Hold for 6 weeks
     HOLD FOR 6 MONTHS    =    Hold for 6 months
     HOLD FOR 1 YEAR      =    Hold for 1 year
;

   #
   _pdbx_item_description.name         "_pdbx_database_status.dep_release_code_nmr_constraints"
   _pdbx_item_description.description  "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition.  However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status."
   #
   _item_aliases.alias_name  "_ndb_database_status.dep_release_code_nmr_constraints"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.dep_release_code_nmr_constraints"
   #
save_
#
save__pdbx_database_status.entry_id
   _item_description.description  
;       The value of _pdbx_database_status.entry_id identifies the data block.
;

   #
   _item.name            "_pdbx_database_status.entry_id"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_database_status.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_examples.case  BDL001
   #
   _item_aliases.alias_name  "_ndb_database_status.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_status.recvd_deposit_form
   _item_description.description  
;              This code indicates whether the deposition form for an entry
               has been received.
;

   #
   _item.name            "_pdbx_database_status.recvd_deposit_form"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.recvd_deposit_form"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.recvd_deposit_form"
   #
save_
#
save__pdbx_database_status.date_deposition_form
   _item_description.description  "              The date the deposition form is received."
   #
   _item.name            "_pdbx_database_status.date_deposition_form"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1982-02-21
   #
   _item_aliases.alias_name  "_ndb_database_status.date_deposition_form"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_deposition_form"
   #
save_
#
save__pdbx_database_status.date_begin_deposition
   _item_description.description  "              The starting date for the deposition session."
   #
   _item.name            "_pdbx_database_status.date_begin_deposition"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2013-02-21
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_begin_deposition"
   #
save_
#
save__pdbx_database_status.date_begin_processing
   _item_description.description  "              The starting date for data processing."
   #
   _item.name            "_pdbx_database_status.date_begin_processing"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2013-03-21
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_begin_processing"
   #
save_
#
save__pdbx_database_status.date_end_processing
   _item_description.description  "              The completion date for data processing."
   #
   _item.name            "_pdbx_database_status.date_end_processing"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2013-03-24
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_end_processing"
   #
save_
#
save__pdbx_database_status.date_begin_release_preparation
   _item_description.description  "              The date on which release processing began."
   #
   _item.name            "_pdbx_database_status.date_begin_release_preparation"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2013-03-24
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_begin_release_preparation"
   #
save_
#
save__pdbx_database_status.date_author_release_request
   _item_description.description  "              The date on which the author requests entry release."
   #
   _item.name            "_pdbx_database_status.date_author_release_request"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2013-03-24
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_author_release_request"
   #
save_
#
save__pdbx_database_status.recvd_coordinates
   _item_description.description  
;              This code indicates whether the coordinates for an entry
               have been received.
;

   #
   _item.name            "_pdbx_database_status.recvd_coordinates"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.recvd_coordinates"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.recvd_coordinates"
   #
save_
#
save__pdbx_database_status.date_coordinates
   _item_description.description  "              The date the coordinates are received."
   #
   _item.name            "_pdbx_database_status.date_coordinates"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-21
   #
   _item_aliases.alias_name  "_ndb_database_status.date_coordinates"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_coordinates"
   #
save_
#
save__pdbx_database_status.recvd_struct_fact
   _item_description.description  
;              This code indicates whether the structure factors for an entry
               have been received.
;

   #
   _item.name            "_pdbx_database_status.recvd_struct_fact"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.recvd_struct_fact"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.recvd_struct_fact"
   #
save_
#
save__pdbx_database_status.date_struct_fact
   _item_description.description  "              The date the structure factors are received."
   #
   _item.name            "_pdbx_database_status.date_struct_fact"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_struct_fact"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_struct_fact"
   #
save_
#
save__pdbx_database_status.recvd_nmr_constraints
   _item_description.description  
;              This code indicates whether the NMR contraint data for an entry
               have been received.
;

   #
   _item.name            "_pdbx_database_status.recvd_nmr_constraints"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.recvd_nmr_constraints"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.recvd_nmr_constraints"
   #
save_
#
save__pdbx_database_status.date_nmr_constraints
   _item_description.description  "              The date the structure factors are received."
   #
   _item.name            "_pdbx_database_status.date_nmr_constraints"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_nmr_constraints"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_nmr_constraints"
   #
save_
#
save__pdbx_database_status.recvd_internal_approval
   _item_description.description  
;              This code indicates whether the internal approval for an entry
               have been received.
;

   #
   _item.name            "_pdbx_database_status.recvd_internal_approval"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.recvd_internal_approval"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.recvd_internal_approval"
   #
save_
#
save__pdbx_database_status.recvd_manuscript
   _item_description.description  
;              This code indicates whether the manuscript for an entry
               has been received.
;

   #
   _item.name            "_pdbx_database_status.recvd_manuscript"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.recvd_manuscript"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.recvd_manuscript"
   #
save_
#
save__pdbx_database_status.date_manuscript
   _item_description.description  "              The date the manuscript is received."
   #
   _item.name            "_pdbx_database_status.date_manuscript"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_manuscript"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_manuscript"
   #
save_
#
save__pdbx_database_status.name_depositor
   _item_description.description  
;              The last name of the depositor to be used in correspondance.
;

   #
   _item.name            "_pdbx_database_status.name_depositor"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  Smith
   #
   _item_aliases.alias_name  "_ndb_database_status.name_depositor"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.name_depositor"
   #
save_
#
save__pdbx_database_status.recvd_author_approval
   _item_description.description  
;              This code indicates whether the author's approval for
               an entry has been received.
;

   #
   _item.name            "_pdbx_database_status.recvd_author_approval"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   _pdbx_item_description.name         "_pdbx_database_status.recvd_author_approval"
   _pdbx_item_description.description  "This indicates whether the entry has received the author's approval.  Value can be 'Y' or 'N'."
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_database_status.recvd_author_approval"  N  .  
     "_pdbx_database_status.recvd_author_approval"  Y  .  
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.recvd_author_approval"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.recvd_author_approval"
   #
save_
#
save__pdbx_database_status.author_approval_type
   _item_description.description  
;              This code indicates whether the author's approval for
               an entry was received explicitly or implicitly.  The
               latter is automatically implied by failure to respond
               to the validation summary within the prescribed period.
;

   #
   _item.name            "_pdbx_database_status.author_approval_type"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     implicit  
     explicit  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_database_status.author_approval_type"  explicit  .  
     "_pdbx_database_status.author_approval_type"  implicit  .  
   #
   _item_examples.case  
;
implicit = automatic approval by failure to acknowledge
explicit = approval via depositor acknowledgement
;

   #
   _item_aliases.alias_name  "_ndb_database_status.author_approval_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.author_approval_type"
   #
save_
#
save__pdbx_database_status.date_author_approval
   _item_description.description  "              The date the author's approval is received."
   #
   _item.name            "_pdbx_database_status.date_author_approval"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_pdbx_database_status.date_author_approval"
   _pdbx_item_description.description  "The date (YYYY-MM-DD) on which author approval for the entry was given."
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-20
   #
   _item_aliases.alias_name  "_ndb_database_status.date_author_approval"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_author_approval"
   #
save_
#
save__pdbx_database_status.recvd_initial_deposition_date
   _item_description.description  
;              The date of initial deposition.  (The first message for
               deposition has been received.)
;

   #
   _item.name            "_pdbx_database_status.recvd_initial_deposition_date"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  1983-02-21
   #
   _item_aliases.alias_name  "_ndb_database_status.recvd_initial_deposition_date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_database_PDB_rev.date_original"
   _item_related.function_code  replaces
   #
save_
#
save__pdbx_database_status.date_submitted
   _item_description.description  
;              The date of complete deposition.  This corresponds to the date
               at which the PDB identifier is assigned.
;

   #
   _item.name            "_pdbx_database_status.date_submitted"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-20
   #
   _item_aliases.alias_name  "_ndb_database_status.date_submitted"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_submitted"
   #
save_
#
save__pdbx_database_status.rcsb_annotator
   _item_description.description  "              The initials of the annotator processing this entry."
   #
   _item.name            "_pdbx_database_status.rcsb_annotator"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     BS  
     SJ  
     KB  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.rcsb_annotator"
   #
save_
#
save__pdbx_database_status.date_of_sf_release
   _item_description.description  
;              The date of PDB/RCSB release.  This corresponds to the date
               at which the entry is placed into the public archive.
;

   #
   _item.name            "_pdbx_database_status.date_of_sf_release"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  1999-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_of_sf_release"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_of_sf_release"
   #
save_
#
save__pdbx_database_status.date_of_mr_release
   _item_description.description  
;              The date of PDB/RCSB release.  This corresponds to the date
               at which the entry is placed into the public archive.
;

   #
   _item.name            "_pdbx_database_status.date_of_mr_release"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  1999-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_of_mr_release"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_of_mr_release"
   #
save_
#
save__pdbx_database_status.date_of_PDB_release
   _item_description.description  
;              PDB release date.  This is the date that appears in the PDB
               REVDAT record.
;

   #
   _item.name            "_pdbx_database_status.date_of_PDB_release"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_of_PDB_release"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_of_PDB_release"
   #
save_
#
save__pdbx_database_status.date_hold_coordinates
   _item_description.description  
;              At an author's request, a coordinate entry may be held after
               processing for some period of time.
;

   #
   _item.name            "_pdbx_database_status.date_hold_coordinates"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_hold_coordinates"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_hold_coordinates"
   #
save_
#
save__pdbx_database_status.date_hold_struct_fact
   _item_description.description  
;              At an author's request, the structure factors may be held after
               processing for some period of time.
;

   #
   _item.name            "_pdbx_database_status.date_hold_struct_fact"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_hold_struct_fact"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_hold_struct_fact"
   #
save_
#
save__pdbx_database_status.date_hold_nmr_constraints
   _item_description.description  
;              At an author's request, the NMR constraint data may be held after
               processing for some period of time.
;

   #
   _item.name            "_pdbx_database_status.date_hold_nmr_constraints"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_hold_nmr_constraints"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_hold_nmr_constraints"
   #
save_
#
save__pdbx_database_status.hold_for_publication
   _item_description.description  
;              At an author's request, an entry is to be held until
               publication.
;

   #
   _item.name            "_pdbx_database_status.hold_for_publication"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.hold_for_publication"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.hold_for_publication"
   #
save_
#
save__pdbx_database_status.SG_entry
   _item_description.description  
;              This code indicates whether the entry belongs to
               Structural Genomics Project.
;

   #
   _item.name            "_pdbx_database_status.SG_entry"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.SG_entry"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_status.pdb_date_of_author_approval
   _item_description.description  
;              This is the date when PDB received the author's approval for an
               entry which has been processed by NDB.  (This is a place holder
               for entries processed before Jan. 1, 1996.)
;

   #
   _item.name            "_pdbx_database_status.pdb_date_of_author_approval"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1983-02-27
   #
   _item_aliases.alias_name  "_ndb_database_status.pdb_date_of_author_approval"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.pdb_date_of_author_approval"
   #
save_
#
save__pdbx_database_status.deposit_site
   _item_description.description  
;              The site where the file was deposited.
;

   #
   _item.name            "_pdbx_database_status.deposit_site"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     NDB   
     RCSB  
     PDBE  
     PDBJ  
     BMRB  
     BNL   
     PDBC  
   #
   loop_
   _item_enumeration.value
     NDB   
     RCSB  
     PDBE  
     PDBJ  
     BMRB  
     BNL   
     PDBC  
   #
   _item_aliases.alias_name  "_ndb_database_status.deposit_site"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_status.process_site
   _item_description.description  
;              The site where the file was deposited.
;

   #
   _item.name            "_pdbx_database_status.process_site"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     NDB   
     RCSB  
     PDBE  
     PDBJ  
     BNL   
     PDBC  
   #
   loop_
   _item_enumeration.value
     NDB   
     RCSB  
     PDBE  
     PDBJ  
     BNL   
     PDBC  
   #
   _item_aliases.alias_name  "_ndb_database_status.process_site"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_status.dep_release_code_chemical_shifts
   _item_description.description  
;
The deposited chemical shift data for this deposition will be released according
the value of this item.
;

   #
   _item.name            "_pdbx_database_status.dep_release_code_chemical_shifts"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_pdbx_database_status.dep_release_code_chemical_shifts"
   _pdbx_item_description.description  "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition.  However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status."
   #
   _item_type.code  line
   #
   _item_default.value  "RELEASE NOW"
   #
   _item_examples.case  
;
     RELEASE NOW          =    Release immediately
     HOLD FOR PUBLICATION =    Hold until the primary citation is published
     HOLD FOR 4 WEEKS     =    Hold for 4 weeks
     HOLD FOR 6 WEEKS     =    Hold for 6 weeks
     HOLD FOR 6 MONTHS    =    Hold for 6 months
     HOLD FOR 1 YEAR      =    Hold for 1 year
;

   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.dep_release_code_chemical_shifts"
   #
save_
#
save__pdbx_database_status.recvd_chemical_shifts
   _item_description.description  
;              This code indicates whether the chemical shift data for an entry
               have been received.
;

   #
   _item.name            "_pdbx_database_status.recvd_chemical_shifts"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.recvd_chemical_shifts"
   #
save_
#
save__pdbx_database_status.date_chemical_shifts
   _item_description.description  "              The date the chemical shift data are received."
   #
   _item.name            "_pdbx_database_status.date_chemical_shifts"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2010-02-28
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_chemical_shifts"
   #
save_
#
save__pdbx_database_status.date_hold_chemical_shifts
   _item_description.description  
;              At an author's request, the chemical shift data may be held after
               processing for some period of time.
;

   #
   _item.name            "_pdbx_database_status.date_hold_chemical_shifts"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2010-02-28
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_hold_chemical_shifts"
   #
save_
#
save__pdbx_database_status.status_code_cs
   _item_description.description  "              Code for status of chemical shift data file."
   #
   _item.name            "_pdbx_database_status.status_code_cs"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PROC  "Processing in progress"  
     WAIT  "Processing started, waiting for author input to continue processing"  
     AUTH  "Processed, waiting for author review and approval"  
     POLC  "Waiting for a policy decision"  
     REPL  "Author sent new coordinates"  
     AUCO  "Author corrections pending review"  
     REL   Released  
     HOLD  "On hold until yyyy-mm-dd"  
     HPUB  "On hold until publication"  
     OBS   "Entry has been obsoleted"  
     RMVD  "Entry has been removed"  
     WDRN  "Entry has been withdrawn"  
   #
   _item_examples.case  
;
     PROC  = Processing in progress
     WAIT  = Awaiting author approval
     REL   = Release
     HOLD  = On hold until yyyy-mm-dd
     HPUB  = On hold until publication
     OBS   = Entry has been obsoleted
     WDRN  = Entry has been withdrawn by depositor
;

   #
   _item_aliases.alias_name  "_ndb_database_status.status_code_cs"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_status.date_of_cs_release
   _item_description.description  
;              The date of PDB release.  This corresponds to the date
               at which the chemical shift data is placed into the public archive.
;

   #
   _item.name            "_pdbx_database_status.date_of_cs_release"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  2010-09-28
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_of_cs_release"
   #
save_
#
save__pdbx_database_status.date_nmr_data
   _item_description.description  "              The date the unified NMR data are received."
   #
   _item.name            "_pdbx_database_status.date_nmr_data"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2016-02-29
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_nmr_data"
   #
save_
#
save__pdbx_database_status.date_hold_nmr_data
   _item_description.description  
;              At an author's request, the unified NMR data may be held after
               processing for some period of time.
;

   #
   _item.name            "_pdbx_database_status.date_hold_nmr_data"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2010-02-28
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_hold_nmr_data"
   #
save_
#
save__pdbx_database_status.date_of_nmr_data_release
   _item_description.description  
;              The date of PDB release.  This corresponds to the date
               at which the unified NMR data are placed into the public archive.
;

   #
   _item.name            "_pdbx_database_status.date_of_nmr_data_release"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  2010-09-28
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_of_nmr_data_release"
   #
save_
#
save__pdbx_database_status.dep_release_code_nmr_data
   _item_description.description  
;
The deposited unified NMR data for this deposition will be released according
the value of this item.
;

   #
   _item.name            "_pdbx_database_status.dep_release_code_nmr_data"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_default.value  "RELEASE NOW"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "RELEASE NOW"           "Release immediately"  
     "HOLD FOR PUBLICATION"  "Hold until primary citation is published"  
     "HOLD FOR 6 MONTHS"     "Hold for 6 months"  
     "HOLD FOR 1 YEAR"       "Hold for 1 year"  
   #
   _item_examples.case  
;
     RELEASE NOW          =    Release immediately
     HOLD FOR PUBLICATION =    Hold until the primary citation is published
     HOLD FOR 6 WEEKS     =    Hold for 6 weeks
     HOLD FOR 6 MONTHS    =    Hold for 6 months
     HOLD FOR 1 YEAR      =    Hold for 1 year
;

   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.dep_release_code_nmr_data"
   #
save_
#
save__pdbx_database_status.recvd_nmr_data
   _item_description.description  
;              This code indicates whether the unified NMR data for an entry
               have been received.
;

   #
   _item.name            "_pdbx_database_status.recvd_nmr_data"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.recvd_nmr_data"
   #
save_
#
save__pdbx_database_status.status_code_nmr_data
   _item_description.description  "              Code for status of unified NMR data file."
   #
   _item.name            "_pdbx_database_status.status_code_nmr_data"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PROC  "Processing in progress"  
     WAIT  "Processing started, waiting for author input to continue processing"  
     AUTH  "Processed, waiting for author review and approval"  
     AUCO  "Author corrections pending review"  
     POLC  "Waiting for a policy decision"  
     REPL  "Author sent new coordinates"  
     REL   Released  
     HOLD  "On hold until yyyy-mm-dd"  
     HPUB  "On hold until publication"  
     OBS   "Entry has been obsoleted"  
     RMVD  "Entry has been removed"  
     WDRN  "Entry has been withdrawn"  
   #
   _item_examples.case  
;
     PROC  = Processing in progress
     WAIT  = Awaiting author approval
     REL   = Release
     HOLD  = On hold until yyyy-mm-dd
     HPUB  = On hold until publication
     OBS   = Entry has been obsoleted
     WDRN  = Entry has been withdrawn by depositor
;

   #
save_
#
save__pdbx_database_status.methods_development_category
   _item_description.description  
;              The methods development category in which this
               entry has been placed.
;

   #
   _item.name            "_pdbx_database_status.methods_development_category"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     CASP      
     CASD-NMR  
   #
   _pdbx_item_description.name         "_pdbx_database_status.methods_development_category"
   _pdbx_item_description.description  "For more information about CASP, depositors should consult http://predictioncenter.org.  For more information about CASD-NMR, depositors should consult http://www.wenmr.eu/wenmr/casd-nmr.  For more information about Foldit, depositors should consult http://fold.it/portal/"
   #
   loop_
   _item_enumeration.value
     CAPRI  
     CASP  
     CASD-NMR  
     FoldIt  
     "GPCR Dock"  
     D3R  
     RNA-Puzzles  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_database_status.methods_development_category"  CASD-NMR       "HOLD FOR 8 WEEKS"  
     "_pdbx_database_status.methods_development_category"  CAPRI          .  
     "_pdbx_database_status.methods_development_category"  CASP           "HOLD FOR 8 WEEKS"  
     "_pdbx_database_status.methods_development_category"  FoldIt         .  
     "_pdbx_database_status.methods_development_category"  "GPCR Dock"    .  
     "_pdbx_database_status.methods_development_category"  D3R            .  
     "_pdbx_database_status.methods_development_category"  RNA-Puzzles    "HOLD FOR 8 WEEKS"  
   #
   _item_aliases.alias_name  "_ndb_database_status.methods_development_category"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_status.pdb_format_compatible
   _item_description.description  
;              A flag indicating that the entry is compatible with the PDB format.

               A value of 'N' indicates that the no PDB format data file is
               corresponding to this entry is available in the PDB archive.
;

   #
   _item.name            "_pdbx_database_status.pdb_format_compatible"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   _item_default.value  Y
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
save_
#
save__pdbx_database_status.post_rel_status
   _item_description.description  "              For author initiated replacement, the current status of the replacement entry"
   #
   _item.name            "_pdbx_database_status.post_rel_status"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PROC  "To be processed"  
     WAIT  "Processing started, waiting for author input to continue processing"  
     HOLD  "On hold until yyyy-mm-dd"  
     HPUB  "On hold until publication"  
     OBS   "Entry has been obsoleted"  
     WDRN  "Deposition has been withdrawn"  
     AUTH  "Processed, waiting for author review and approval"  
     REPL  "Author sent new coordinates to be incorporated"  
     AUCO  "Author corrections pending review"  
   #
   _item_examples.case  
;
     PROC  = To be processed
     HOLD  = On hold until yyyy-mm-dd
     HPUB  = On hold until publication
;

   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.post_rel_status"
   #
save_
#
save__pdbx_database_status.post_rel_recvd_coord
   _item_description.description  "              For author initiated replacement, indicates if new coordinates have been provided"
   #
   _item.name            "_pdbx_database_status.post_rel_recvd_coord"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.post_rel_recvd_coord"
   #
save_
#
save__pdbx_database_status.post_rel_recvd_coord_date
   _item_description.description  "              For author initiated replacement, date new coordinates have been provided"
   #
   _item.name            "_pdbx_database_status.post_rel_recvd_coord_date"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  2019-09-28
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.post_rel_recvd_coord_date"
   #
save_
#
save_pdbx_entity_name
   _category.description     
;        The PDBX_ENTITY_NAME records additional name information for
         each entity.
;

   _category.id              pdbx_entity_name
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_name.entity_id"  
     "_pdbx_entity_name.name"  
     "_pdbx_entity_name.name_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_entity_name.entity_id
    _pdbx_entity_name.name
    _pdbx_entity_name.name_type
    1   "PLASTOCYANIN"        'SWS-NAME'
    1   "Electron transport" 'SWS-KEYWORD'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_name
   #
save_
#
save__pdbx_entity_name.entity_id
   _item_description.description  "    Pointer to _entity.id."
   #
   _item.name            "_pdbx_entity_name.entity_id"
   _item.category_id     pdbx_entity_name
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_name.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_entity_name.name
   _item_description.description  "    Entity name."
   #
   _item.name            "_pdbx_entity_name.name"
   _item.category_id     pdbx_entity_name
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_name.name_type
   _item_description.description  "    Entity name type."
   #
   _item.name            "_pdbx_entity_name.name_type"
   _item.category_id     pdbx_entity_name
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     RCSB_NAME     
     RCSB_SYNONYM  
     SWS-NAME      
     SWS-SYNONYM   
     SWS-KEYWORD   
     GB-NAME       
     GB-SYNONYM    
     GB-KEYWORD    
   #
save_
#
save_pdbx_prerelease_seq
   _category.description     
;              This category provides a placeholder for pre-release
               sequence information.  After release this category
               should be discarded.
;

   _category.id              pdbx_prerelease_seq
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_prerelease_seq.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.case  
;
     loop_
     _pdbx_prerelease_seq.entity_id
     _pdbx_prerelease_seq.seq_one_letter_code
     1 'GKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD'
     2 'HKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNN'
;

   #
save_
#
save__pdbx_prerelease_seq.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_prerelease_seq.entity_id"
   _item.category_id     pdbx_prerelease_seq
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_prerelease_seq.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   _item_aliases.alias_name  "_rcsb_prerelease_seq.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_prerelease_seq.seq_one_letter_code
   _item_description.description  
;              Chemical sequence expressed as string of one-letter
               amino acid codes.

A  for alanine or adenine
B  for ambiguous asparagine/aspartic-acid
R  for arginine
N  for asparagine
D  for aspartic-acid
C  for cysteine or cystine or cytosine
Q  for glutamine
E  for glutamic-acid
Z  for ambiguous glutamine/glutamic acid
G  for glycine or guanine
H  for histidine
I  for isoleucine
L  for leucine
K  for lysine
M  for methionine
F  for phenylalanine
P  for proline
S  for serine
T  for threonine or thymine
W  for tryptophan
Y  for tyrosine
V  for valine
U  for uracil
;

   #
   _item.name            "_pdbx_prerelease_seq.seq_one_letter_code"
   _item.category_id     pdbx_prerelease_seq
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
;

   #
   _item_aliases.alias_name  "_rcsb_prerelease_seq.seq_one_letter_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_poly_seq_scheme
   _category.description     
;        The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature
         mapping for polymer entities.
;

   _category.id              pdbx_poly_seq_scheme
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_poly_seq_scheme.asym_id"  
     "_pdbx_poly_seq_scheme.entity_id"  
     "_pdbx_poly_seq_scheme.seq_id"  
     "_pdbx_poly_seq_scheme.mon_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry DDFB25
;

   _category_examples.case    
;
     loop_
    _pdbx_poly_seq_scheme.asym_id
    _pdbx_poly_seq_scheme.entity_id
    _pdbx_poly_seq_scheme.seq_id
    _pdbx_poly_seq_scheme.mon_id
    _pdbx_poly_seq_scheme.ndb_seq_num
    _pdbx_poly_seq_scheme.pdb_seq_num
    _pdbx_poly_seq_scheme.auth_seq_num
    _pdbx_poly_seq_scheme.pdb_mon_id
    _pdbx_poly_seq_scheme.auth_mon_id
    _pdbx_poly_seq_scheme.pdb_strand_id
    _pdbx_poly_seq_scheme.pdb_ins_code
A  1  1  DC   1  1   1  DC   DC    A  .
A  1  2  DG   2  2   2  DG   DG    A  .
A  1  3  DT   3  3   3  DT   DT    A  .
A  1  4  DA   4  4   4  DA   DA    A  .
A  1  5  DC   5  5   5  DC   DC    A  .
A  1  6  DG   6  6   6  DG   DG    A  .
;

   #
save_
#
save__pdbx_poly_seq_scheme.asym_id
   _item_description.description  "    Pointer to _atom_site.label_asym_id."
   #
   _item.name            "_pdbx_poly_seq_scheme.asym_id"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_poly_seq_scheme.asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
   loop_
   _item_examples.case
     1    
     A    
     2B3  
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.entity_id
   _item_description.description  "    Pointer to _entity.id."
   #
   _item.name            "_pdbx_poly_seq_scheme.entity_id"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_poly_seq_scheme.entity_id"
   _item_linked.parent_name  "_entity_poly_seq.entity_id"
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.seq_id
   _item_description.description  "    Pointer to _entity_poly_seq.num"
   #
   _item.name            "_pdbx_poly_seq_scheme.seq_id"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_poly_seq_scheme.seq_id"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.hetero
   _item_description.description  "    Pointer to _entity_poly_seq.hetero"
   #
   _item.name            "_pdbx_poly_seq_scheme.hetero"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  no
   #
   _item_default.value  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "sequence is not heterogeneous at this monomer"  
     n    'abbreviation for "no"'  
     yes  "sequence is heterogeneous at this monomer"  
     y    'abbreviation for "yes"'  
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.hetero"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.mon_id
   _item_description.description  "     Pointer to _entity_poly_seq.mon_id."
   #
   _item.name            "_pdbx_poly_seq_scheme.mon_id"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_poly_seq_scheme.mon_id"
   _item_linked.parent_name  "_entity_poly_seq.mon_id"
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.mon_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.pdb_strand_id
   _item_description.description  "         PDB strand/chain id."
   #
   _item.name            "_pdbx_poly_seq_scheme.pdb_strand_id"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.pdb_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.ndb_seq_num
   _item_description.description  "         NDB residue number."
   #
   _item.name            "_pdbx_poly_seq_scheme.ndb_seq_num"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.ndb_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.pdb_seq_num
   _item_description.description  "         PDB residue number."
   #
   _item.name            "_pdbx_poly_seq_scheme.pdb_seq_num"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.pdb_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.auth_seq_num
   _item_description.description  
;   Author provided residue number.   This value may differ from the PDB residue
    number and may not correspond to residue numbering within the coordinate records.
;

   #
   _item.name            "_pdbx_poly_seq_scheme.auth_seq_num"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.auth_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.pdb_mon_id
   _item_description.description  "      PDB residue identifier."
   #
   _item.name            "_pdbx_poly_seq_scheme.pdb_mon_id"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.pdb_mon_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.auth_mon_id
   _item_description.description  
;   Author provided residue identifier.   This value may differ from the PDB residue
    identifier and may not correspond to residue identifier within the coordinate records.
;

   #
   _item.name            "_pdbx_poly_seq_scheme.auth_mon_id"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.auth_mon_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_poly_seq_scheme.pdb_ins_code
   _item_description.description  "      PDB insertion code."
   #
   _item.name            "_pdbx_poly_seq_scheme.pdb_ins_code"
   _item.category_id     pdbx_poly_seq_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_poly_seq_scheme.pdb_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nonpoly_scheme
   _category.description     
;        The PDBX_NONPOLY_SCHEME category provides residue level nomenclature
         mapping for non-polymer entities.
;

   _category.id              pdbx_nonpoly_scheme
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nonpoly_scheme.asym_id"  
     "_pdbx_nonpoly_scheme.ndb_seq_num"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_nonpoly_scheme.asym_id
    _pdbx_nonpoly_scheme.entity_id
    _pdbx_nonpoly_scheme.mon_id
    _pdbx_nonpoly_scheme.ndb_seq_num
    _pdbx_nonpoly_scheme.pdb_seq_num
    _pdbx_nonpoly_scheme.auth_seq_num
    _pdbx_nonpoly_scheme.pdb_mon_id
    _pdbx_nonpoly_scheme.auth_mon_id
    _pdbx_nonpoly_scheme.pdb_strand_id
    _pdbx_nonpoly_scheme.pdb_ins_code
 C  3    HOH 100 100 100 HOH HOH C .
;

   #
save_
#
save__pdbx_nonpoly_scheme.asym_id
   _item_description.description  "    Pointer to _atom_site.label_asym_id."
   #
   _item.name            "_pdbx_nonpoly_scheme.asym_id"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_scheme.asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   loop_
   _item_examples.case
     1    
     A    
     2B3  
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nonpoly_scheme.entity_id
   _item_description.description  "    Pointer to _atom_site.label_entity_id."
   #
   _item.name            "_pdbx_nonpoly_scheme.entity_id"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_scheme.entity_id"
   _item_linked.parent_name  "_atom_site.label_entity_id"
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nonpoly_scheme.mon_id
   _item_description.description  "     Pointer to _atom_site.label_comp_id."
   #
   _item.name            "_pdbx_nonpoly_scheme.mon_id"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_nonpoly_scheme.mon_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.mon_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nonpoly_scheme.pdb_strand_id
   _item_description.description  "         PDB strand/chain id."
   #
   _item.name            "_pdbx_nonpoly_scheme.pdb_strand_id"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.pdb_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nonpoly_scheme.ndb_seq_num
   _item_description.description  "         NDB/RCSB residue number."
   #
   _item.name            "_pdbx_nonpoly_scheme.ndb_seq_num"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.ndb_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nonpoly_scheme.pdb_seq_num
   _item_description.description  "         PDB residue number."
   #
   _item.name            "_pdbx_nonpoly_scheme.pdb_seq_num"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.pdb_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nonpoly_scheme.auth_seq_num
   _item_description.description  
;       Author provided residue numbering.   This value may differ from the PDB residue
        number and may not correspond to residue numbering within the coordinate records.
;

   #
   _item.name            "_pdbx_nonpoly_scheme.auth_seq_num"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.auth_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nonpoly_scheme.pdb_mon_id
   _item_description.description  "      PDB residue identifier."
   #
   _item.name            "_pdbx_nonpoly_scheme.pdb_mon_id"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.pdb_mon_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nonpoly_scheme.auth_mon_id
   _item_description.description  
;       Author provided residue identifier.   This value may differ from the PDB residue
        identifier and may not correspond to residue identification within the coordinate records.
;

   #
   _item.name            "_pdbx_nonpoly_scheme.auth_mon_id"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.auth_mon_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nonpoly_scheme.pdb_ins_code
   _item_description.description  "      PDB insertion code."
   #
   _item.name            "_pdbx_nonpoly_scheme.pdb_ins_code"
   _item.category_id     pdbx_nonpoly_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_nonpoly_scheme.pdb_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_refine
   _category.description     
;              Data items in the PDBX_REFINE category record details about
               additional structure refinement parameters which are needed
               to complete legacy REMARK 3 refinement templates in PDB
               format files.
;

   _category.id              pdbx_refine
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_refine.entry_id"  
     "_pdbx_refine.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - PDB placeholders for refinement program SHELX
;

   _category_examples.case    
;
    _pdbx_refine.entry_id                                 ABC001
    _pdbx_refine.pdbx_refine_id                           'x-ray'
    _pdbx_refine.R_factor_all_4sig_cutoff                  0.174
    _pdbx_refine.R_factor_obs_4sig_cutoff                  0.169
    _pdbx_refine.number_reflns_obs_4sig_cutoff              1263
    _pdbx_refine.free_R_factor_4sig_cutoff                 0.216
    _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff          164
    _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff  1.29
;

   #
save_
#
save__pdbx_refine.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_pdbx_refine.entry_id"
   _item.category_id     pdbx_refine
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_refine.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_ndb_refine.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _pdbx_refine.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_pdbx_refine.pdbx_refine_id"
   _item.category_id     pdbx_refine
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_refine.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
   _item_aliases.alias_name  "_ndb_refine.pdbx_refine_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.R_factor_all_no_cutoff
   _item_description.description  
;              R-value (all reflections, no cutoff)
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.R_factor_all_no_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_refine.R_factor_all_no_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.R_factor_obs_no_cutoff
   _item_description.description  
;              R-value (working set reflections, no cutoff)
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.R_factor_obs_no_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_refine.R_factor_obs_no_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.free_R_factor_4sig_cutoff
   _item_description.description  
;               R free value (4 sigma cutoff).
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.free_R_factor_4sig_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.216
   #
   _item_aliases.alias_name  "_ndb_refine.free_R_factor_4sig_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.free_R_factor_no_cutoff
   _item_description.description  
;                  Free R-value (no cutoff)
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.free_R_factor_no_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_refine.free_R_factor_no_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.free_R_error_no_cutoff
   _item_description.description  "                  Free R-value error(no cutoff)"
   #
   _item.name            "_pdbx_refine.free_R_error_no_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_refine.free_R_error_no_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
   _item_description.description  
;              Free R-value test set size (in percent, no cutoff)
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_refine.free_R_val_test_set_size_perc_no_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.free_R_val_test_set_ct_no_cutoff
   _item_description.description  
;              Free R-value test set count (no cutoff)
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.free_R_val_test_set_ct_no_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_refine.free_R_val_test_set_ct_no_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.number_reflns_obs_no_cutoff
   _item_description.description  
;              Total number of reflections (no cutoff).
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.number_reflns_obs_no_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_refine.number_reflns_obs_no_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.R_factor_all_4sig_cutoff
   _item_description.description  
;              R-value (all reflections, 4 sigma cutoff)
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.R_factor_all_4sig_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.174
   #
   _item_aliases.alias_name  "_ndb_refine.R_factor_all_4sig_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.R_factor_obs_4sig_cutoff
   _item_description.description  
;              R-value (working set, 4 sigma cutoff)
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.R_factor_obs_4sig_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.169
   #
   _item_aliases.alias_name  "_ndb_refine.R_factor_obs_4sig_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.free_R_val_4sig_cutoff
   _item_description.description  
;              Free R-value (4 sigma cutoff)
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.free_R_val_4sig_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_refine.free_R_val_4sig_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff
   _item_description.description  
;       Free R-value test set size (in percent, 4 sigma cutoff)
       Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1.29
   #
   _item_aliases.alias_name  "_ndb_refine.free_R_val_test_set_size_perc_4sig_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.free_R_val_test_set_ct_4sig_cutoff
   _item_description.description  
;       Free R-value test set count (4 sigma cutoff)
    Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  164
   #
   _item_aliases.alias_name  "_ndb_refine.free_R_val_test_set_ct_4sig_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine.number_reflns_obs_4sig_cutoff
   _item_description.description  
;          Total number of reflections (4 sigma cutoff).
    Placeholder for PDB mapping of SHELXL refinement data.
;

   #
   _item.name            "_pdbx_refine.number_reflns_obs_4sig_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1263
   #
   _item_aliases.alias_name  "_ndb_refine.number_reflns_obs_4sig_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_struct_sheet_hbond
   _category.description     
;          Data items in the PDBX_STRUCT_SHEET_HBOND category record details
           about the hydrogen bonding between residue ranges in a beta sheet.
           This category is provided for cases where only a single hydrogen
           bond is used to register the two residue ranges.   Category
           STRUCT_SHEET_HBOND should be used when the initial and terminal
           hydrogen bonds for strand pair are known.
;

   _category.id              pdbx_struct_sheet_hbond
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_sheet_hbond.sheet_id"  
     "_pdbx_struct_sheet_hbond.range_id_1"  
     "_pdbx_struct_sheet_hbond.range_id_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
save_
#
save__pdbx_struct_sheet_hbond.range_id_1
   _item_description.description  
;              This data item is a pointer to _struct_sheet_range.id in
               the STRUCT_SHEET_RANGE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_id_1"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_id_1"
   _item_linked.parent_name  "_struct_sheet_range.id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_id_2
   _item_description.description  
;              This data item is a pointer to _struct_sheet_range.id in
               the STRUCT_SHEET_RANGE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_id_2"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_id_2"
   _item_linked.parent_name  "_struct_sheet_range.id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.sheet_id
   _item_description.description  
;              This data item is a pointer to _struct_sheet.id in the
               STRUCT_SHEET category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.sheet_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.sheet_id"
   _item_linked.parent_name  "_struct_sheet.id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.sheet_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_1_label_atom_id
   _item_description.description  
;           A component of the residue identifier for the first partner of the
            registration hydrogen bond between two residue ranges in a sheet.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_1_label_atom_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_1_label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_1_label_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_1_label_seq_id
   _item_description.description  
;          A component of the residue identifier for the first partner of the
           registration hydrogen bond between two residue ranges in a sheet.

           This data item is a pointer to _atom_site.label_seq_id in the
           ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_1_label_seq_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_1_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_1_label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_1_label_comp_id
   _item_description.description  
;           A component of the residue identifier for the first partner of the
            registration hydrogen bond between two residue ranges in a sheet.

            This data item is a pointer to _atom_site.label_comp_id in the
            ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_1_label_comp_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_1_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_1_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_1_label_asym_id
   _item_description.description  
;           A component of the residue identifier for the first partner of the
            registration hydrogen bond between two residue ranges in a sheet.

            This data item is a pointer to _atom_site.label_asym_id in the
            ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_1_label_asym_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_1_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_1_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_1_auth_atom_id
   _item_description.description  
;          A component of the residue identifier for the first partner of the
           registration hydrogen bond between two residue ranges in a sheet.

           This data item is a pointer to _atom_site.auth_atom_id in the
           ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_1_auth_atom_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_1_auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_1_auth_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_1_auth_seq_id
   _item_description.description  
;          A component of the residue identifier for the first partner of the
           registration hydrogen bond between two residue ranges in a sheet.

           This data item is a pointer to _atom_site.auth_seq_id in the
           ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_1_auth_seq_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_1_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_1_auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_1_auth_comp_id
   _item_description.description  
;           A component of the residue identifier for the first partner of the
            registration hydrogen bond between two residue ranges in a sheet.

            This data item is a pointer to _atom_site.auth_comp_id in the
            ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_1_auth_comp_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_1_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_1_auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_1_auth_asym_id
   _item_description.description  
;          A component of the residue identifier for the first partner of the
           registration hydrogen bond between two residue ranges in a sheet.

           This data item is a pointer to _atom_site.auth_asym_id in the
           ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_1_auth_asym_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_1_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_1_auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_1_PDB_ins_code
   _item_description.description  
;           A component of the residue identifier for the first partner of the
            registration hydrogen bond between two residue ranges in a sheet.

            This data item is a pointer to _atom_site.label_asym_id in the
            ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_1_PDB_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_2_label_atom_id
   _item_description.description  
;         A component of the residue identifier for the second partner of the
          registration hydrogen bond between two residue ranges in a sheet.

          This data item is a pointer to _atom_site.label_atom_id in the
          ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_2_label_atom_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_2_label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_2_label_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_2_label_seq_id
   _item_description.description  
;           A component of the residue identifier for the second partner of the
            registration hydrogen bond between two residue ranges in a sheet.

            This data item is a pointer to _atom_site.label_seq_id in the
            ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_2_label_seq_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_2_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_2_label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_2_label_comp_id
   _item_description.description  
;           A component of the residue identifier for the second partner of the
            registration hydrogen bond between two residue ranges in a sheet.

            This data item is a pointer to _atom_site.label_comp_id in the
            ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_2_label_comp_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_2_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_2_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_2_label_asym_id
   _item_description.description  
;           A component of the residue identifier for the second partner of the
            registration hydrogen bond between two residue ranges in a sheet.

            This data item is a pointer to _atom_site.label_asym_id in the
            ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_2_label_asym_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_2_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_2_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_2_auth_atom_id
   _item_description.description  
;           A component of the residue identifier for the second partner of the
            registration hydrogen bond between two residue ranges in a sheet.

            This data item is a pointer to _atom_site.auth_atom_id in the
            ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_2_auth_atom_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_2_auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_2_auth_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_2_auth_seq_id
   _item_description.description  
;          A component of the residue identifier for the second partner of the
           registration hydrogen bond between two residue ranges in a sheet.

           This data item is a pointer to _atom_site.auth_seq_id in the
           ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_2_auth_seq_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_2_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_2_auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_2_auth_comp_id
   _item_description.description  
;          A component of the residue identifier for the second partner of the
           registration hydrogen bond between two residue ranges in a sheet.

           This data item is a pointer to _atom_site.auth_comp_id in the
           ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_2_auth_comp_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_2_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_2_auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_2_auth_asym_id
   _item_description.description  
;          A component of the residue identifier for the second partner of the
           registration hydrogen bond between two residue ranges in a sheet.

           This data item is a pointer to _atom_site.auth_asym_id in the
           ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_2_auth_asym_id"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_2_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_2_auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_struct_sheet_hbond.range_2_PDB_ins_code
   _item_description.description  
;           A component of the residue identifier for the second partner of the
            registration hydrogen bond between two residue ranges in a sheet.

            This data item is a pointer to _atom_site.label_asym_id in the
            ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code"
   _item.category_id     pdbx_struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_struct_sheet_hbond.range_2_PDB_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_xplor_file
   _category.description     
;
           Parameter and topology files used in X-PLOR/CNS refinement.
;

   _category.id              pdbx_xplor_file
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_xplor_file.serial_no"  
     "_pdbx_xplor_file.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
     pdbx_group       
   #
   _category_examples.case  
;
     _pdbx_xplor_file.serial_no                         1
     _pdbx_xplor_file.pdbx_refine_id                   'x-ray'
     _pdbx_xplor_file.param_file                        parm_hol.dat
     _pdbx_xplor_file.topol_file                        topol_hol.dat
;

   #
save_
#
save__pdbx_xplor_file.serial_no
   _item_description.description  "                 Serial number."
   #
   _item.name            "_pdbx_xplor_file.serial_no"
   _item.category_id     pdbx_xplor_file
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_xplor_file.serial_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_xplor_file.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _pdbx_xplor_file.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_pdbx_xplor_file.pdbx_refine_id"
   _item.category_id     pdbx_xplor_file
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_xplor_file.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
   _item_aliases.alias_name  "_ndb_xplor_file.pdbx_refine_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_xplor_file.param_file
   _item_description.description  "                 Parameter file name in X-PLOR/CNS refinement."
   #
   _item.name            "_pdbx_xplor_file.param_file"
   _item.category_id     pdbx_xplor_file
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  PARAM_NDBX_HIGH.DNA
   #
   _pdbx_item_description.name         "_pdbx_xplor_file.param_file"
   _pdbx_item_description.description  "Parameter file name in X-PLOR/CNS refinement"
   #
   _item_aliases.alias_name  "_ndb_xplor_file.param_file"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_xplor_file.topol_file
   _item_description.description  "                 Topology file name in X-PLOR/CNS refinement."
   #
   _item.name            "_pdbx_xplor_file.topol_file"
   _item.category_id     pdbx_xplor_file
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  TOP_NDBX.DNA
   #
   _item_aliases.alias_name  "_ndb_xplor_file.topol_file"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_description.name         "_pdbx_xplor_file.topol_file"
   _pdbx_item_description.description  "Topology file name in X-PLOR/CNS refinement"
   #
save_
#
save_pdbx_refine_aux_file
   _category.description     
;
        Auxilary parameter and topology files used in refinement.
;

   _category.id              pdbx_refine_aux_file
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_refine_aux_file.serial_no"  
     "_pdbx_refine_aux_file.pdbx_refine_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
     pdbx_group       
   #
   _category_examples.case  
;
     _pdbx_refine_aux_file.serial_no                         1
     _pdbx_refine_aux_file.pdbx_refine_id                    'x-ray'
     _pdbx_refine_aux_file.file_name                        parm_hol.dat
     _pdbx_refine_aux_file.file_type                        PARAMETER
;

   #
save_
#
save__pdbx_refine_aux_file.serial_no
   _item_description.description  "                 Serial number."
   #
   _item.name            "_pdbx_refine_aux_file.serial_no"
   _item.category_id     pdbx_refine_aux_file
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_refine_aux_file.serial_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine_aux_file.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _pdbx_refine_aux_file.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_pdbx_refine_aux_file.pdbx_refine_id"
   _item.category_id     pdbx_refine_aux_file
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_refine_aux_file.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
   _item_aliases.alias_name  "_rcsb_refine_aux_file.pdbx_refine_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine_aux_file.file_name
   _item_description.description  "                 Auxilary file name."
   #
   _item.name            "_pdbx_refine_aux_file.file_name"
   _item.category_id     pdbx_refine_aux_file
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  PARAM_NDBX_HIGH.DNA
   #
   _item_aliases.alias_name  "_rcsb_refine_aux_file.file_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine_aux_file.file_type
   _item_description.description  "                 Auxilary file type."
   #
   _item.name            "_pdbx_refine_aux_file.file_type"
   _item.category_id     pdbx_refine_aux_file
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  PARAMETER
   #
   loop_
   _item_enumeration.value
     PARAMETER  
     TOPOLOGY   
   #
   _item_aliases.alias_name  "_rcsb_refine_aux_file.file_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_database_related
   _category.description     
;    Data items in PDBX_DATABASE_RELATED contain references to entries
     that are related to the this entry.
;

   _category.id              pdbx_database_related
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_database_related.db_name"  
     "_pdbx_database_related.db_id"  
     "_pdbx_database_related.content_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
   _category_examples.case  
;
   _pdbx_database_related.db_name         PDB
   _pdbx_database_related.db_id           1ABC
   _pdbx_database_related.content_type    'native structure'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  pdbx_database_related
   #
save_
#
save__pdbx_database_related.db_name
   _item_description.description  "    The name of the database containing the related entry."
   #
   _item.name            "_pdbx_database_related.db_name"
   _item.category_id     pdbx_database_related
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     BIOISIS      
     BMCD         
     BMRB         
     EMDB         
     NDB          
     PDB          
     PDB-Dev      
     SASBDB       
     TargetDB     
     TargetTrack  
   #
   _item_examples.case  
;
PDB  - Protein Databank
NDB  - Nucleic Acid Database
BMRB - BioMagResBank
EMDB - Electron Microscopy Database
BMCD - Biological Macromolecule Crystallization Database
TargetTrack - Target Registration and Protocol Database
SASBDB - Small Angle Scattering Biological Data Bank
;

   #
   _pdbx_item.name            "_pdbx_database_related.db_name"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_pdbx_database_related.db_name"
   _pdbx_item_description.description  "The name of the database containing the related entry"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_database_related.db_name"  BMRB         "associated NMR restraints,unspecified"  
     "_pdbx_database_related.db_name"  EMDB         "associated EM volume,other EM volume,focused EM volume,consensus EM volume,focused EM volume,consensus EM volume"  
     "_pdbx_database_related.db_name"  PDB          "re-refinement,unspecified,derivative structure,complete structure,split,ensemble,minimized average structure,native structure,representative structure,split"  
     "_pdbx_database_related.db_name"  PDB-Dev      unspecified  
     "_pdbx_database_related.db_name"  TargetDB     unspecified  
     "_pdbx_database_related.db_name"  TargetTrack  unspecified  
     "_pdbx_database_related.db_name"  SASBDB       "associated SAS data"  
   #
   _item_aliases.alias_name  "_rcsb_database_related.db_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_related.details
   _item_description.description  "              A description of the related entry."
   #
   _item.name            "_pdbx_database_related.details"
   _item.category_id     pdbx_database_related
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_database_related.details"
   _pdbx_item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
1ABC contains the same protein complexed with Netropsin.
;

   #
   _item_aliases.alias_name  "_rcsb_database_related.details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_related.db_id
   _item_description.description  "              The identifying code in the related database."
   #
   _item.name            "_pdbx_database_related.db_id"
   _item.category_id     pdbx_database_related
   _item.mandatory_code  yes
   #
   _item_type.code  pdbx_related_db_id
   #
   loop_
   _item_examples.case
     1ABC    
     BDL001  
   #
   _pdbx_item.name            "_pdbx_database_related.db_id"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_pdbx_database_related.db_id"
   _pdbx_item_description.description  "The identifying code in the related database"
   #
   _item_aliases.alias_name  "_rcsb_database_related.db_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_database_related.content_type
   _item_description.description  "              The identifying content type of the related entry."
   #
   _item.name            "_pdbx_database_related.content_type"
   _item.category_id     pdbx_database_related
   _item.mandatory_code  yes
   #
   _pdbx_item.name            "_pdbx_database_related.content_type"
   _pdbx_item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "minimized average structure"  
     "representative structure"  
     ensemble  
     "derivative structure"  
     "native structure"  
     "associated EM volume"  
     "other EM volume"  
     "associated NMR restraints"  
     "associated structure factors"  
     "associated SAS data"  
     "protein target sequence and/or protocol data"  
     split  
     re-refinement  
     "complete structure"  
     unspecified  
     other  
   #
   loop_
   _item_enumeration.value
     "minimized average structure"  
     "representative structure"  
     ensemble  
     "derivative structure"  
     "native structure"  
     "associated EM volume"  
     "other EM volume"  
     "focused EM volume"  
     "consensus EM volume"  
     "associated NMR restraints"  
     "associated structure factors"  
     "associated SAS data"  
     "protein target sequence and/or protocol data"  
     split  
     re-refinement  
     "complete structure"  
     unspecified  
     other  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_database_related.content_type"  unspecified             .  
     "_pdbx_database_related.content_type"  re-refinement           .  
     "_pdbx_database_related.content_type"  "associated EM volume"  .  
     "_pdbx_database_related.content_type"  "associated SAS data"   .  
     "_pdbx_database_related.content_type"  "other EM volume"       .  
     "_pdbx_database_related.content_type"  "focused EM volume"     .  
     "_pdbx_database_related.content_type"  "consensus EM volume"   .  
     "_pdbx_database_related.content_type"  other                   .  
     "_pdbx_database_related.content_type"  split                   .  
     "_pdbx_database_related.content_type"  "complete structure"    .  
   #
   _item_aliases.alias_name  "_rcsb_database_related.content_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_entity_assembly
   _category.description     
;              The PDBX_ENTITY_ASSEMBLY category provides a chemical description
               of the biological assembly studied in terms of its constituent
               entities.
;

   _category.id              pdbx_entity_assembly
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_assembly.id"  
     "_pdbx_entity_assembly.entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  "  A complex composed of one copy of entities 1 and 2."
   _category_examples.case    
;
    loop_
    _pdbx_entity_assembly.id
    _pdbx_entity_assembly.biol_id
    _pdbx_entity_assembly.entity_id
    _pdbx_entity_assembly.num_copies
     1  1  1   1
     1  1  2   1
;

   #
save_
#
save__pdbx_entity_assembly.id
   _item_description.description  "              An  identifier for the assembly."
   #
   _item.name            "_pdbx_entity_assembly.id"
   _item.category_id     pdbx_entity_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_entity_assembly.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_assembly.entity_id
   _item_description.description  "              An enity identifier.  A reference to _entity.id."
   #
   _item.name            "_pdbx_entity_assembly.entity_id"
   _item.category_id     pdbx_entity_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_assembly.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   _item_aliases.alias_name  "_rcsb_entity_assembly.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_assembly.biol_id
   _item_description.description  "              An  identifier for the assembly."
   #
   _item.name            "_pdbx_entity_assembly.biol_id"
   _item.category_id     pdbx_entity_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_entity_assembly.biol_id"
   _item_linked.parent_name  "_struct_biol.id"
   #
   _item_aliases.alias_name  "_rcsb_entity_assembly.biol_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_assembly.num_copies
   _item_description.description  "              The number of copies of this entity in the assembly."
   #
   _item.name            "_pdbx_entity_assembly.num_copies"
   _item.category_id     pdbx_entity_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_entity_assembly.num_copies"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_src_syn.details
   _item_description.description  
;              A description of special aspects of the source for the
               synthetic entity.
;

   #
   _item.name            "_pdbx_entity_src_syn.details"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "This sequence occurs naturally in humans."
   #
   _item_aliases.alias_name  "_rcsb_entity_src_syn.details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_src_syn.organism_scientific
   _item_description.description  
;              The scientific name of the organism from which the sequence of
               the synthetic entity was derived.
;

   #
   _item.name            "_pdbx_entity_src_syn.organism_scientific"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_entity_src_syn.organism_scientific"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "Mus musculus"
   #
   _pdbx_item_examples.name    "_pdbx_entity_src_syn.organism_scientific"
   _pdbx_item_examples.case    "synthetic construct"
   _pdbx_item_examples.detail  .
   #
   _item_aliases.alias_name  "_rcsb_entity_src_syn.organism_scientific"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_src_syn.organism_common_name
   _item_description.description  
;              The common name of the organism from which the sequence of
               the synthetic entity was derived.
;

   #
   _item.name            "_pdbx_entity_src_syn.organism_common_name"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "house mouse"
   #
   _item_aliases.alias_name  "_rcsb_entity_src_syn.organism_common_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_src_syn.strain
   _item_description.description  
;              The strain of the organism from which the sequence of
               the synthetic entity was derived.
;

   #
   _item.name            "_pdbx_entity_src_syn.strain"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_rcsb_entity_src_syn.strain"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_src_syn.ncbi_taxonomy_id
   _item_description.description  
;  NCBI Taxonomy identifier of the organism from which the sequence of
   the synthetic entity was derived.

   Reference:

   Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
   Tatusova TA, Rapp BA (2000). Database resources of the National
   Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
   1;28(1):10-4

   Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
   Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
;

   #
   _item.name            "_pdbx_entity_src_syn.ncbi_taxonomy_id"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_entity_src_syn.ncbi_taxonomy_id"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_entity_src_syn.ncbi_taxonomy_id"
   _pdbx_item_description.description  "NCBI Taxonomy identifier of the organism from which the sequence of the synthetic entity was derived"
   #
   _item_aliases.alias_name  "_rcsb_entity_src_syn.ncbi_taxonomy_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_src_syn.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_entity_src_syn.entity_id"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_src_syn.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
     4  
   #
   _item_aliases.alias_name  "_rcsb_entity_src_syn.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site.pdbx_auth_alt_id
   _item_description.description  "    Author's alternate location identifier."
   #
   _item.name            "_atom_site.pdbx_auth_alt_id"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_auth_alt_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site.pdbx_PDB_ins_code
   _item_description.description  "    PDB insertion code."
   #
   _item.name            "_atom_site.pdbx_PDB_ins_code"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site.pdbx_PDB_model_num
   _item_description.description  "   PDB model number."
   #
   _item.name            "_atom_site.pdbx_PDB_model_num"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_atom_site.ndb_model"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__atom_site.pdbx_PDB_residue_no
   _item_description.description  "              PDB residue number."
   #
   _item.name            "_atom_site.pdbx_PDB_residue_no"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_PDB_residue_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site.pdbx_PDB_residue_name
   _item_description.description  "              PDB residue name."
   #
   _item.name            "_atom_site.pdbx_PDB_residue_name"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_PDB_residue_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site.pdbx_PDB_strand_id
   _item_description.description  "              PDB strand id."
   #
   _item.name            "_atom_site.pdbx_PDB_strand_id"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_PDB_strand_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site.pdbx_PDB_atom_name
   _item_description.description  "              PDB atom name."
   #
   _item.name            "_atom_site.pdbx_PDB_atom_name"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_PDB_atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site.pdbx_auth_atom_name
   _item_description.description  "              Author's atom name."
   #
   _item.name            "_atom_site.pdbx_auth_atom_name"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_atom_site.ndb_auth_atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site.pdbx_auth_atom_name"
   #
save_
#
save__atom_site_anisotrop.pdbx_auth_seq_id
   _item_description.description  "              Pointer to _atom_site.auth_seq_id"
   #
   _item.name            "_atom_site_anisotrop.pdbx_auth_seq_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_PDB_residue_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_auth_alt_id
   _item_description.description  "      Pointer to _atom_site.pdbx_auth_alt_id."
   #
   _item.name            "_atom_site_anisotrop.pdbx_auth_alt_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_auth_alt_id"
   _item_linked.parent_name  "_atom_site.pdbx_auth_alt_id"
   #
save_
#
save__atom_site_anisotrop.pdbx_auth_asym_id
   _item_description.description  "      Pointer to _atom_site.auth_asym_id"
   #
   _item.name            "_atom_site_anisotrop.pdbx_auth_asym_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_PDB_strand_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_auth_atom_id
   _item_description.description  "       Pointer to _atom_site.auth_atom_id"
   #
   _item.name            "_atom_site_anisotrop.pdbx_auth_atom_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_PDB_atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_auth_comp_id
   _item_description.description  "     Pointer to _atom_site.auth_comp_id"
   #
   _item.name            "_atom_site_anisotrop.pdbx_auth_comp_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_PDB_residue_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_label_seq_id
   _item_description.description  "              Pointer to _atom_site.label_seq_id"
   #
   _item.name            "_atom_site_anisotrop.pdbx_label_seq_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_label_seq_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_label_alt_id
   _item_description.description  "      Pointer to _atom_site.label_alt_id."
   #
   _item.name            "_atom_site_anisotrop.pdbx_label_alt_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_label_alt_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_label_asym_id
   _item_description.description  "      Pointer to _atom_site.label_asym_id"
   #
   _item.name            "_atom_site_anisotrop.pdbx_label_asym_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_label_atom_id
   _item_description.description  "       Pointer to _atom_site.label_atom_id"
   #
   _item.name            "_atom_site_anisotrop.pdbx_label_atom_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_label_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_label_comp_id
   _item_description.description  "     Pointer to _atom_site.label_comp_id"
   #
   _item.name            "_atom_site_anisotrop.pdbx_label_comp_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_PDB_ins_code
   _item_description.description  "            Pointer to _atom_site.pdbx_PDB_ins_code"
   #
   _item.name            "_atom_site_anisotrop.pdbx_PDB_ins_code"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__atom_site_anisotrop.pdbx_PDB_model_num
   _item_description.description  "            Pointer to _atom_site.pdbx_PDB_model_num"
   #
   _item.name            "_atom_site_anisotrop.pdbx_PDB_model_num"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_atom_site_anisotrop.pdbx_PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__cell.pdbx_unique_axis
   _item_description.description  
;              To further identify unique axis if necessary.  E.g., P 21 with
               an unique C axis will have 'C' in this field.
;

   #
   _item.name            "_cell.pdbx_unique_axis"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_cell.ndb_unique_axis"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__chem_comp.pdbx_synonyms
   _item_description.description  "              Synonym list for the component."
   #
   _item.name            "_chem_comp.pdbx_synonyms"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  ATP
   #
   _item_aliases.alias_name  "_chem_comp.ndb_synonyms"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__chem_comp.pdbx_modification_details
   _item_description.description  
;             For nonstandard components a text description
              of modification of the parent component.
;

   #
   _item.name            "_chem_comp.pdbx_modification_details"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  ATP
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_modification_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__chem_comp.pdbx_component_no
   _item_description.description  "              A serial number used by PDB in the FORMUL record."
   #
   _item.name            "_chem_comp.pdbx_component_no"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  3
   #
   _item_aliases.alias_name  "_chem_comp.ndb_component_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__chem_comp.pdbx_type
   _item_description.description  "              A preliminary classification used by PDB."
   #
   _item.name            "_chem_comp.pdbx_type"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
save_
#
save__chem_comp.pdbx_ambiguous_flag
   _item_description.description  
;              A preliminary classification used by PDB to indicate
               that the chemistry of this component while described
               as clearly as possible is still ambiguous.  Software
               tools may not be able to process this component
               definition.
;

   #
   _item.name            "_chem_comp.pdbx_ambiguous_flag"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__chem_comp.pdbx_replaced_by
   _item_description.description  
;              Identifies the _chem_comp.id of the component that
               has replaced this component.
;

   #
   _item.name            "_chem_comp.pdbx_replaced_by"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     q11  
     tvx  
   #
save_
#
save__chem_comp.pdbx_replaces
   _item_description.description  
;              Identifies the _chem_comp.id's of the components
               which have been replaced by this component.
               Multiple id codes should be separated by commas.
;

   #
   _item.name            "_chem_comp.pdbx_replaces"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_examples.case
     q11      
     tvx,atv  
   #
save_
#
save__chem_comp.pdbx_formal_charge
   _item_description.description  
;              The net integer charge assigned to this component. This is the
               formal charge assignment normally found in chemical diagrams.
;

   #
   _item.name            "_chem_comp.pdbx_formal_charge"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_default.value  0
   #
   _item_type.code  int
   #
save_
#
save__chem_comp_atom.pdbx_align
   _item_description.description  "              Atom name alignment offset in PDB atom field."
   #
   _item.name            "_chem_comp_atom.pdbx_align"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_comp_atom.pdbx_ordinal
   _item_description.description  "              Ordinal index for the component atom list."
   #
   _item.name            "_chem_comp_atom.pdbx_ordinal"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_comp_bond.pdbx_ordinal
   _item_description.description  "              Ordinal index for the component bond list."
   #
   _item.name            "_chem_comp_bond.pdbx_ordinal"
   _item.category_id     chem_comp_bond
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__citation.pdbx_database_id_DOI
   _item_description.description  
;              Document Object Identifier used by doi.org to uniquely
               specify bibliographic entry.
;

   #
   _item.name            "_citation.pdbx_database_id_DOI"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_type.name  "_citation.pdbx_database_id_DOI"
   _pdbx_item_type.code  citation_doi
   #
   _item_examples.case  10.2345/S1384107697000225
   #
   _pdbx_item_description.name         "_citation.pdbx_database_id_DOI"
   _pdbx_item_description.description  "The document Object Identifier used by doi.org to uniquely specify bibliographic entry"
   #
   _item_aliases.alias_name  "_citation.rcsb_database_id_DOI"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__citation.pdbx_database_id_PubMed
   _item_description.description  
;              Ascession number used by PubMed to categorize a specific
               bibliographic entry.
;

   #
   _item.name            "_citation.pdbx_database_id_PubMed"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_citation.pdbx_database_id_PubMed"
   _pdbx_item_description.description  "The accession number used by PubMed to categorize a specific bibliographic entry"
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      .  -1  
     -1  -1  
   #
   _item_type.code  int
   #
   _item_examples.case  12627512
   #
   _item_aliases.alias_name  "_citation.rcsb_database_id_PubMed"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__citation.pdbx_database_id_patent
   _item_description.description  
;              If citation is a patent, the accession issued by a
               patent office.
;

   #
   _item.name            "_citation.pdbx_database_id_patent"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__computing.pdbx_structure_refinement_method
   _item_description.description  
;              Program/package name for structure refinement method.
;

   #
   _item.name            "_computing.pdbx_structure_refinement_method"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_computing.ndb_structure_refinement_method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
save_
#
save__computing.pdbx_data_reduction_ii
   _item_description.description  "       Program/package name for data reduction/intensity integration software"
   #
   _item.name            "_computing.pdbx_data_reduction_ii"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_computing.rcsb_data_reduction_ii"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_computing.pdbx_data_reduction_ii"  APEX               .  
     "_computing.pdbx_data_reduction_ii"  AUTOMAR            .  
     "_computing.pdbx_data_reduction_ii"  CrystalClear       .  
     "_computing.pdbx_data_reduction_ii"  DENZO              .  
     "_computing.pdbx_data_reduction_ii"  DIFDAT             .  
     "_computing.pdbx_data_reduction_ii"  DNA                .  
     "_computing.pdbx_data_reduction_ii"  DPS                .  
     "_computing.pdbx_data_reduction_ii"  HKL-2000           .  
     "_computing.pdbx_data_reduction_ii"  HKL-3000           .  
     "_computing.pdbx_data_reduction_ii"  MOSFLM             .  
     "_computing.pdbx_data_reduction_ii"  PROCESS            .  
     "_computing.pdbx_data_reduction_ii"  "PROTEUM PLUS"     .  
     "_computing.pdbx_data_reduction_ii"  SAINT              .  
     "_computing.pdbx_data_reduction_ii"  StructureStudio    .  
     "_computing.pdbx_data_reduction_ii"  d*TREK             .  
   #
save_
#
save__computing.pdbx_data_reduction_ds
   _item_description.description  "              Program/package name for data reduction/data scaling"
   #
   _item.name            "_computing.pdbx_data_reduction_ds"
   _item.category_id     computing
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_computing.rcsb_data_reduction_ds"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_computing.pdbx_data_reduction_ds"  ADDREF             .  
     "_computing.pdbx_data_reduction_ds"  APEX               .  
     "_computing.pdbx_data_reduction_ds"  AUTOMAR            .  
     "_computing.pdbx_data_reduction_ds"  CrystalClear       .  
     "_computing.pdbx_data_reduction_ds"  DNA                .  
     "_computing.pdbx_data_reduction_ds"  DPS                .  
     "_computing.pdbx_data_reduction_ds"  HKL-2000           .  
     "_computing.pdbx_data_reduction_ds"  HKL-3000           .  
     "_computing.pdbx_data_reduction_ds"  PROCESS            .  
     "_computing.pdbx_data_reduction_ds"  "PROTEUM PLUS"     .  
     "_computing.pdbx_data_reduction_ds"  SCALA              .  
     "_computing.pdbx_data_reduction_ds"  SCALEPACK          .  
     "_computing.pdbx_data_reduction_ds"  SORTRF             .  
     "_computing.pdbx_data_reduction_ds"  StructureStudio    .  
     "_computing.pdbx_data_reduction_ds"  d*TREK             .  
     "_computing.pdbx_data_reduction_ds"  XSCALE             .  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_software.name"            replacedby  
     "_software.classification"  replacedby  
   #
save_
#
save__diffrn_detector.pdbx_frames_total
   _item_description.description  
;           The total number of data frames collected for this
            data set.
;

   #
   _item.name            "_diffrn_detector.pdbx_frames_total"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
      20  
     100  
   #
save_
#
save__diffrn_detector.pdbx_collection_time_total
   _item_description.description  
;           The total number of seconds required to measure this
            data set.
;

   #
   _item.name            "_diffrn_detector.pdbx_collection_time_total"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
   _item_examples.case  120.0
   #
save_
#
save__diffrn_detector.pdbx_collection_date
   _item_description.description  "              The date of data collection."
   #
   _item.name            "_diffrn_detector.pdbx_collection_date"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm-flex
   #
   _item_examples.case  1996-12-25
   #
   _item_aliases.alias_name  "_diffrn_detector.ndb_collection_date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item.name            "_diffrn_detector.pdbx_collection_date"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_diffrn_detector.pdbx_collection_date"
   _pdbx_item_description.description  "Please provide the date that the experiment was carried out.  Use the format YYYY-MM-DD."
   #
   _pdbx_item_type.name  "_diffrn_detector.pdbx_collection_date"
   _pdbx_item_type.code  date_dep
   #
save_
#
save__diffrn_radiation.pdbx_monochromatic_or_laue_m_l
   _item_description.description  "           Monochromatic or Laue."
   #
   _item.name            "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_default.value  M
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     M  .  
     L  .  
   #
   loop_
   _item_examples.case
     M  
     L  
   #
   _pdbx_item.name            "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"
   _pdbx_item_description.description  "Indicate whether monochromatic or Laue radiation was used for the experiment"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"  L  .  
     "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"  M  .  
   #
   _item_aliases.alias_name  "_diffrn_radiation.ndb_monochromatic_or_laue_m_l"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__diffrn_radiation.pdbx_wavelength_list
   _item_description.description  "           Comma separated list of wavelengths or wavelength range."
   #
   _item.name            "_diffrn_radiation.pdbx_wavelength_list"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_type.name  "_diffrn_radiation.pdbx_wavelength_list"
   _pdbx_item_type.code  pdbx_wavelength_list
   #
save_
#
save__diffrn_radiation.pdbx_wavelength
   _item_description.description  "           Wavelength of radiation."
   #
   _item.name            "_diffrn_radiation.pdbx_wavelength"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__diffrn_source.pdbx_wavelength_list
   _item_description.description  "           Comma separated list of wavelengths or wavelength range."
   #
   _item.name            "_diffrn_source.pdbx_wavelength_list"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_diffrn_source.pdbx_wavelength_list"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_diffrn_source.pdbx_wavelength_list"
   _pdbx_item_description.description  "Provide the wavelength(s) in angstrom used for data collection. Multiple wavelengths should be comma separated. For Laue experiments, indicate the range with a hyphen."
   #
   _pdbx_item_examples.name    "_diffrn_source.pdbx_wavelength_list"
   _pdbx_item_examples.case    "0.987 or 0.987, 0.988, 1.0 or 0.99-1.5"
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_type.name  "_diffrn_source.pdbx_wavelength_list"
   _pdbx_item_type.code  pdbx_wavelength_list
   #
   _item_aliases.alias_name  "_diffrn_source.rcsb_wavelength_list"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__diffrn_source.pdbx_wavelength
   _item_description.description  "           Wavelength of radiation."
   #
   _item.name            "_diffrn_source.pdbx_wavelength"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_diffrn_source.pdbx_wavelength"
   _pdbx_item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_diffrn_source.rcsb_wavelength"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__diffrn_radiation.pdbx_diffrn_protocol
   _item_description.description  "           SINGLE WAVELENGTH, LAUE, or MAD."
   #
   _item.name            "_diffrn_radiation.pdbx_diffrn_protocol"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_diffrn_radiation.pdbx_diffrn_protocol"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_diffrn_radiation.pdbx_diffrn_protocol"
   _pdbx_item_description.description  "Give the experimental protocol used for data collection."
   #
   _item_default.value  "SINGLE WAVELENGTH"
   #
   loop_
   _item_examples.case
     "SINGLE WAVELENGTH"  
     MONOCHROMATIC  
     LAUE  
     MAD  
     OTHER  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn_radiation.pdbx_diffrn_protocol"  LAUE                 .  
     "_diffrn_radiation.pdbx_diffrn_protocol"  MAD                  .  
     "_diffrn_radiation.pdbx_diffrn_protocol"  "SINGLE WAVELENGTH"  .  
   #
   _item_aliases.alias_name  "_diffrn_radiation.rcsb_diffrn_protocol"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__diffrn_source.pdbx_synchrotron_beamline
   _item_description.description  "             Synchrotron beamline."
   #
   _item.name            "_diffrn_source.pdbx_synchrotron_beamline"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_diffrn_source.ndb_synchrotron_beamline"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item.name            "_diffrn_source.pdbx_synchrotron_beamline"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_diffrn_source.pdbx_synchrotron_beamline"
   _pdbx_item_description.description  "If synchrotron radition was used, use the pulldown to specificy the site"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn_source.pdbx_synchrotron_beamline"  1-BM-C          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  1G-A            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  1G-B            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  1G-C            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  08B1-1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  08ID-1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  11C             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  11.2C           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  12.3.1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  12.3.1-PX       .  
     "_diffrn_source.pdbx_synchrotron_beamline"  12.3.1-SAXS     .  
     "_diffrn_source.pdbx_synchrotron_beamline"  14.1            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  14.2            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  14.3            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  14-BM-C         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  14-BM-D         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  14-ID-B         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  17-BM           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  17-ID           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  17-ID-1         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  17-ID-2         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  18-ID           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  19-BM           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  19-ID           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  1W2B            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  2.0.1           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  21-ID-D         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  21-ID-E         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  21-ID-F         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  21-ID-G         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  22-BM           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  22-ID           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  23-BM-B         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  23-ID-B         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  23-ID-D         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  24-ID-C         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  24-ID-E         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  31-ID           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  32-ID           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  34-ID           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  3W1A            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  4.2.2           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  4A              .  
     "_diffrn_source.pdbx_synchrotron_beamline"  5.0.1           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  5.0.2           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  5.0.3           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  5.2R            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "5C (4A)"       .  
     "_diffrn_source.pdbx_synchrotron_beamline"  5ID-B           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  6B              .  
     "_diffrn_source.pdbx_synchrotron_beamline"  6C1             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  6D              .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "7A (6B, 6C1)"  .  
     "_diffrn_source.pdbx_synchrotron_beamline"  7B2             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  8.2.1           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  8.2.2           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  8.3.1           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  8-BM            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  A1              .  
     "_diffrn_source.pdbx_synchrotron_beamline"  AMO             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ANTARES         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  AR-NE3A         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  AR-NW12A        .  
     "_diffrn_source.pdbx_synchrotron_beamline"  AR-NW14A        .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BIODIFF         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BioMAX          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL02U1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL03            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL03HB          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL07            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "BL09U MX-ES"   .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL-03           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL10U2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL11-1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL11-3          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL12-1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL12-2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL12B2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL13B1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL13C1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL14-1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL1-5           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL15A           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL15A1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL-17A          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL17A           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL17B           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL17B1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL17B2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL17U           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL17U1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL17UM          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL18U           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL18U1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL19U1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL-18B          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL-1A           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL2             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL24XU          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL26B1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL26B2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL2S1           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL3             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL32B2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL32XU          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL38B1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL40B2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL41XU          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL4-2           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL44B2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL44XU          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL45PX          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL45XU          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL-5A           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL6-2           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL-6A           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL-6B           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL7-1           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL7-3           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL7.2W          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL9-1           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL9-2           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BL9-3           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BM02            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BM07            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BM14            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BM16            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BM1A            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BM26            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BM30A           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BW6             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BW7A            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  BW7B            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  CG4D            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  CRISTAL         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  CSI             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  CXI             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  D02A-SAXS2      .  
     "_diffrn_source.pdbx_synchrotron_beamline"  D03B-MX1        .  
     "_diffrn_source.pdbx_synchrotron_beamline"  D11             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  D11A-SAXS1      .  
     "_diffrn_source.pdbx_synchrotron_beamline"  D16             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  D19             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  D22             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  D33             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  DW21B           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  DW32            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  D41A            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ESA             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ESB             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ESC             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  F1              .  
     "_diffrn_source.pdbx_synchrotron_beamline"  F2              .  
     "_diffrn_source.pdbx_synchrotron_beamline"  F3              .  
     "_diffrn_source.pdbx_synchrotron_beamline"  FXE             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  FXS             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  G3              .  
     "_diffrn_source.pdbx_synchrotron_beamline"  GCPCC           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I02             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I03             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I04             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I04-1           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I23             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I24             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I711            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I911-1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I911-2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I911-3          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I911-4          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  I911-5          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID02U1A         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID09            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID13            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID14-1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID14-2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID14-3          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID14-4          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID2             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID22            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID23-1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID23-2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID27            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID29            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  ID30B           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  K4.4            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  LADI            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "LADI III"      .  
     "_diffrn_source.pdbx_synchrotron_beamline"  LOQ             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MANACA          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MANDI           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MASSIF-1        .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MASSIF-2        .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MASSIF-3        .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MFX             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MicroMAX        .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MX1             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MX2             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  MX3             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  NCI             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "P09 HiPhaX"    .  
     "_diffrn_source.pdbx_synchrotron_beamline"  P11             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "P13 (MX1)"     .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "P14 (MX2)"     .  
     "_diffrn_source.pdbx_synchrotron_beamline"  PCS             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  PETRA1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "PROXIMA 1"     .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "PROXIMA 2"     .  
     "_diffrn_source.pdbx_synchrotron_beamline"  PX10.1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  PX14.1          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  PX14.2          .  
     "_diffrn_source.pdbx_synchrotron_beamline"  PX7.2           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  PX9.5           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  PX9.6           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  PX-BL21         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  SPB/SFX         .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "TPS 05A"       .  
     "_diffrn_source.pdbx_synchrotron_beamline"  "TPS 07A"       .  
     "_diffrn_source.pdbx_synchrotron_beamline"  U7B             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  VMXi            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  VMXm            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  W01B-MX2        .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X06DA           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X06SA           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X10SA           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X11             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X12             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X12B            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X12C            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X13             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X17B1           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X1A             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X25             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X26C            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X29A            .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X31             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X3A             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X3B             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X4A             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X4C             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X6A             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X7B             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X8C             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X9A             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  X9B             .  
     "_diffrn_source.pdbx_synchrotron_beamline"  XAIRA           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  XALOC           .  
     "_diffrn_source.pdbx_synchrotron_beamline"  XPP             .  
   #
save_
#
save__diffrn_source.pdbx_synchrotron_site
   _item_description.description  "     Synchrotron site."
   #
   _item.name            "_diffrn_source.pdbx_synchrotron_site"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_diffrn_source.ndb_synchrotron_site"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item.name            "_diffrn_source.pdbx_synchrotron_site"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_diffrn_source.pdbx_synchrotron_site"
   _pdbx_item_description.description  "If synchrotron radiation was used, please use the pulldown to specify the site and beamline"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn_source.pdbx_synchrotron_site"  AichiSR                           .  
     "_diffrn_source.pdbx_synchrotron_site"  ALBA                              .  
     "_diffrn_source.pdbx_synchrotron_site"  ALS                               .  
     "_diffrn_source.pdbx_synchrotron_site"  APS                               .  
     "_diffrn_source.pdbx_synchrotron_site"  "Australian Synchrotron"          .  
     "_diffrn_source.pdbx_synchrotron_site"  BESSY                             .  
     "_diffrn_source.pdbx_synchrotron_site"  BSRF                              .  
     "_diffrn_source.pdbx_synchrotron_site"  CAMD                              .  
     "_diffrn_source.pdbx_synchrotron_site"  CHESS                             .  
     "_diffrn_source.pdbx_synchrotron_site"  CLSI                              .  
     "_diffrn_source.pdbx_synchrotron_site"  Diamond                           .  
     "_diffrn_source.pdbx_synchrotron_site"  ELETTRA                           .  
     "_diffrn_source.pdbx_synchrotron_site"  "EMBL/DESY, HAMBURG"              .  
     "_diffrn_source.pdbx_synchrotron_site"  ESRF                              .  
     "_diffrn_source.pdbx_synchrotron_site"  "European XFEL"                   .  
     "_diffrn_source.pdbx_synchrotron_site"  "FRM II"                          .  
     "_diffrn_source.pdbx_synchrotron_site"  HEPS                              .  
     "_diffrn_source.pdbx_synchrotron_site"  "JPARC MLF"                       .  
     "_diffrn_source.pdbx_synchrotron_site"  JRR-3M                            .  
     "_diffrn_source.pdbx_synchrotron_site"  KCSRNT                            .  
     "_diffrn_source.pdbx_synchrotron_site"  "KURCHATOV SNC"                   .  
     "_diffrn_source.pdbx_synchrotron_site"  ILL                               .  
     "_diffrn_source.pdbx_synchrotron_site"  ISIS                              .  
     "_diffrn_source.pdbx_synchrotron_site"  LANSCE                            .  
     "_diffrn_source.pdbx_synchrotron_site"  LNLS                              .  
     "_diffrn_source.pdbx_synchrotron_site"  "LNLS SIRIUS"                     .  
     "_diffrn_source.pdbx_synchrotron_site"  LURE                              .  
     "_diffrn_source.pdbx_synchrotron_site"  "MAX II"                          .  
     "_diffrn_source.pdbx_synchrotron_site"  "MAX IV"                          .  
     "_diffrn_source.pdbx_synchrotron_site"  "MPG/DESY, HAMBURG"               .  
     "_diffrn_source.pdbx_synchrotron_site"  NFPSS                             .  
     "_diffrn_source.pdbx_synchrotron_site"  NSLS                              .  
     "_diffrn_source.pdbx_synchrotron_site"  NSLS-II                           .  
     "_diffrn_source.pdbx_synchrotron_site"  NSRL                              .  
     "_diffrn_source.pdbx_synchrotron_site"  NSRRC                             .  
     "_diffrn_source.pdbx_synchrotron_site"  "ORNL High Flux Isotope Reactor"  .  
     "_diffrn_source.pdbx_synchrotron_site"  "ORNL Spallation Neutron Source"  .  
     "_diffrn_source.pdbx_synchrotron_site"  PAL/PLS                           .  
     "_diffrn_source.pdbx_synchrotron_site"  PAL-XFEL                          .  
     "_diffrn_source.pdbx_synchrotron_site"  "PETRA II, DESY"                  .  
     "_diffrn_source.pdbx_synchrotron_site"  "PETRA III, EMBL c/o DESY"        .  
     "_diffrn_source.pdbx_synchrotron_site"  "PETRA III, DESY"                 .  
     "_diffrn_source.pdbx_synchrotron_site"  "Photon Factory"                  .  
     "_diffrn_source.pdbx_synchrotron_site"  "RRCAT INDUS-2"                   .  
     "_diffrn_source.pdbx_synchrotron_site"  SACLA                             .  
     "_diffrn_source.pdbx_synchrotron_site"  SAGA-LS                           .  
     "_diffrn_source.pdbx_synchrotron_site"  "SLAC LCLS"                       .  
     "_diffrn_source.pdbx_synchrotron_site"  SLRI                              .  
     "_diffrn_source.pdbx_synchrotron_site"  SLS                               .  
     "_diffrn_source.pdbx_synchrotron_site"  SOLEIL                            .  
     "_diffrn_source.pdbx_synchrotron_site"  SPring-8                          .  
     "_diffrn_source.pdbx_synchrotron_site"  SRS                               .  
     "_diffrn_source.pdbx_synchrotron_site"  SSRF                              .  
     "_diffrn_source.pdbx_synchrotron_site"  SSRL                              .  
     "_diffrn_source.pdbx_synchrotron_site"  "SwissFEL ARAMIS"                 .  
     "_diffrn_source.pdbx_synchrotron_site"  NanoTerasu                        .  
   #
save_
#
save__entity.pdbx_description
   _item_description.description  
;              A description of the entity.

               Corresponds to the compound name in the PDB format.
;

   #
   _item.name            "_entity.pdbx_description"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_entity.pdbx_description"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "DNA (5'-D(*GP*(CH3)CP*GP*(CH3)CP*GP*C)-3')"  
     PROFLAVINE  
     "PROTEIN (DEOXYRIBONUCLEASE I (E.C.3.1.21.1))"  
   #
   _item_aliases.alias_name  "_entity.ndb_description"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_examples.name    "_entity.pdbx_description"
   _pdbx_item_examples.case    "Green fluorescent protein"
   _pdbx_item_examples.detail  .
   #
save_
#
save__entity.pdbx_number_of_molecules
   _item_description.description  
;              A place holder for the number of molecules of the entity in
               the entry.
;

   #
   _item.name            "_entity.pdbx_number_of_molecules"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_entity.ndb_number_of_molecules"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity.pdbx_parent_entity_id
   _item_description.description  
;              An identifier for the parent entity if this entity
               is part of a complex entity.  For instance a chimeric
               entity may be decomposed into several independent
               chemical entities where each component entity was
               obtained from a different source.
;

   #
   _item.name            "_entity.pdbx_parent_entity_id"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_entity.pdbx_parent_entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_entity.rcsb_parent_entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity.pdbx_mutation
   _item_description.description  "              Details about any entity mutation(s)."
   #
   _item.name            "_entity.pdbx_mutation"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     Y31H          
     DEL(298-323)  
   #
   _item_aliases.alias_name  "_entity_keywords.ndb_mutation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_entity_keywords.pdbx_mutation"
   _item_related.function_code  replaces
   #
save_
#
save__entity.pdbx_fragment
   _item_description.description  "              Entity fragment description(s)."
   #
   _item.name            "_entity.pdbx_fragment"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "KLENOW FRAGMENT"  
     "REPLICASE OPERATOR HAIRPIN"  
     "C-TERMINAL DOMAIN"  
   #
   _item_aliases.alias_name  "_entity_keywords.ndb_fragment"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_entity_keywords.pdbx_fragment"
   _item_related.function_code  replaces
   #
save_
#
save__entity.pdbx_ec
   _item_description.description  "             Enzyme Commission (EC) number(s)"
   #
   _item.name            "_entity.pdbx_ec"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  ec-type
   #
   _item_examples.case  2.7.7.7
   #
   _item_aliases.alias_name  "_entity_keywords.ndb_ec"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_entity_keywords.pdbx_ec"
   _item_related.function_code  replaces
   #
save_
#
save__entity.pdbx_modification
   _item_description.description  "             Description(s) of any chemical or post-translational modifications"
   #
   _item.name            "_entity.pdbx_modification"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_entity_keywords.rcsb_modification"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity.pdbx_formula_weight_exptl
   _item_description.description  "              Experimentally determined formula mass in daltons of the entity"
   #
   _item.name            "_entity.pdbx_formula_weight_exptl"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_entity.rcsb_formula_weight_exptl"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity.pdbx_formula_weight_exptl_method
   _item_description.description  "              Method used to determine _entity.pdbx_formula_weight_exptl."
   #
   _item.name            "_entity.pdbx_formula_weight_exptl_method"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "MASS SPEC"
   #
   _item_enumeration.value  "MASS SPEC"
   #
save_
#
save__entity_keywords.pdbx_mutation
   _item_description.description  "              Entity mutation description(s)."
   #
   _item.name            "_entity_keywords.pdbx_mutation"
   _item.category_id     entity_keywords
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     Y31H          
     DEL(298-323)  
   #
   _item_related.related_name   "_entity.pdbx_mutation"
   _item_related.function_code  replacedby
   #
save_
#
save__entity_keywords.pdbx_fragment
   _item_description.description  "              Entity fragment description(s)."
   #
   _item.name            "_entity_keywords.pdbx_fragment"
   _item.category_id     entity_keywords
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "KLENOW FRAGMENT"  
     "REPLICASE OPERATOR HAIRPIN"  
     "C-TERMINAL DOMAIN"  
   #
   _item_related.related_name   "_entity.pdbx_fragment"
   _item_related.function_code  replacedby
   #
save_
#
save__entity_keywords.pdbx_ec
   _item_description.description  "             Enzyme Commission (EC) number(s)"
   #
   _item.name            "_entity_keywords.pdbx_ec"
   _item.category_id     entity_keywords
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  2.7.7.7
   #
   _item_related.related_name   "_entity.pdbx_ec"
   _item_related.function_code  replacedby
   #
save_
#
save__entity_poly.pdbx_strand_id
   _item_description.description  "              The PDB strand/chain id(s) corresponding to this polymer entity."
   #
   _item.name            "_entity_poly.pdbx_strand_id"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     A      
     B      
     A,B,C  
   #
   _pdbx_item_examples.name    "_entity_poly.pdbx_strand_id"
   _pdbx_item_examples.case    A,B
   _pdbx_item_examples.detail  .
   #
   _item_aliases.alias_name  "_entity_poly.ndb_chain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_poly.pdbx_seq_one_letter_code
   _item_description.description  
;              Sequence of protein or nucleic acid polymer in standard one-letter
               codes of amino acids or nucleotides. Non-standard amino
               acids/nucleotides are represented by their Chemical
               Component Dictionary (CCD) codes in
               parenthesis. Deoxynucleotides are represented by the
               specially-assigned 2-letter CCD codes in parenthesis,
               with 'D' prefix added to their ribonucleotide
               counterparts. For hybrid polymer, each residue is
               represented by the code of its individual type. A
               cyclic polymer is represented in linear sequence from
               the chosen start to end.

A for Alanine or Adenosine-5'-monophosphate
C for Cysteine or Cytidine-5'-monophosphate
D for Aspartic acid
E for Glutamic acid
F for Phenylalanine
G for Glycine or Guanosine-5'-monophosphate
H for Histidine
I for Isoleucine or Inosinic Acid
L for Leucine
K for Lysine
M for Methionine
N for Asparagine  or Unknown ribonucleotide
O for Pyrrolysine
P for Proline
Q for Glutamine
R for Arginine
S for Serine
T for Threonine
U for Selenocysteine or Uridine-5'-monophosphate
V for Valine
W for Tryptophan
Y for Tyrosine
(DA) for 2'-deoxyadenosine-5'-monophosphate
(DC) for 2'-deoxycytidine-5'-monophosphate
(DG) for 2'-deoxyguanosine-5'-monophosphate
(DT) for Thymidine-5'-monophosphate
(MSE) for Selenomethionine
(SEP) for Phosphoserine
(TPO) for Phosphothreonine
(PTR) for Phosphotyrosine
(PCA) for Pyroglutamic acid
(UNK) for Unknown amino acid
(ACE) for Acetylation cap
(NH2) for Amidation cap
;

   #
   _item.name            "_entity_poly.pdbx_seq_one_letter_code"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_entity_poly.pdbx_seq_one_letter_code"
   #
   _item_examples.case  
;
(MSE)SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
;

   #
   _pdbx_item.name            "_entity_poly.pdbx_seq_one_letter_code"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_entity_poly.pdbx_seq_one_letter_code"
   _pdbx_item_description.description  "Chemical sequence expressed as string of one-letter amino acid codes. Modifications and non-standard amino acids should be input using the three letter code in parenthesis, e.g. (MSE)"
   #
   _pdbx_item_examples.name    "_entity_poly.pdbx_seq_one_letter_code"
   _pdbx_item_examples.case    "HHHH(MSE)AKQRSG or AUCGGAAU"
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_type.name  "_entity_poly.pdbx_seq_one_letter_code"
   _pdbx_item_type.code  sequence_dep
   #
   _item_aliases.alias_name  "_entity_poly.ndb_seq_one_letter_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_poly.pdbx_seq_one_letter_code_can
   _item_description.description  
;              Canonical sequence of protein or nucleic acid polymer in standard
               one-letter codes of amino acids or nucleotides,
               corresponding to the sequence in
               _entity_poly.pdbx_seq_one_letter_code. Non-standard
               amino acids/nucleotides are represented by the codes of
               their parents if parent is specified in
               _chem_comp.mon_nstd_parent_comp_id, or by letter 'X' if
               parent is not specified. Deoxynucleotides are
               represented by their canonical one-letter codes of A,
               C, G, or T.

               For modifications with several parent amino acids,
	       all corresponding parent amino acid codes will be listed
	       (ex. chromophores).
;

   #
   _item.name            "_entity_poly.pdbx_seq_one_letter_code_can"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
;

   #
   _item_aliases.alias_name  "_entity_poly.ndb_seq_one_letter_code_can"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_poly.pdbx_target_identifier
   _item_description.description  "             For Structural Genomics entries, the sequence's target identifier registered at the TargetTrack database."
   #
   _item.name            "_entity_poly.pdbx_target_identifier"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  356560
   #
   _pdbx_item_examples.name    "_entity_poly.pdbx_target_identifier"
   _pdbx_item_examples.case    JCSG-11211
   _pdbx_item_examples.detail  .
   #
save_
#
save__entity_src_gen.pdbx_gene_src_fragment
   _item_description.description  "              A domain or fragment of the molecule."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_fragment"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     CYTOPLASM  
     NUCLEUS    
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_fragment"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_gene
   _item_description.description  "              Identifies the gene."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_gene"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_gene"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_scientific_name
   _item_description.description  "              Scientific name of the organism."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_scientific_name"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
ESCHERICHIA COLI
HOMO SAPIENS
SACCHAROMYCES CEREVISIAE
;

   #
   _pdbx_item.name            "_entity_src_gen.pdbx_gene_src_scientific_name"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_examples.name    "_entity_src_gen.pdbx_gene_src_scientific_name"
   _pdbx_item_examples.case    "Homo sapiens"
   _pdbx_item_examples.detail  .
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_scientific_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_variant
   _item_description.description  "              Identifies the variant."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_variant"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  DELTAH1DELTATRP
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_variant"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_cell_line
   _item_description.description  "              The specific line of cells."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_cell_line"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "HELA CELLS"
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_cell_line"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_atcc
   _item_description.description  "              American Type Culture Collection tissue culture number."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_atcc"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  6051
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_atcc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_organ
   _item_description.description  "           Organized group of tissues that carries on a specialized function."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_organ"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     KIDNEY    
     LIVER     
     PANCREAS  
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_organ"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_organelle
   _item_description.description  "              Organized structure within cell."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_organelle"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  MITOCHONDRIA
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_organelle"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_plasmid
   _item_description.description  "              The source plasmid."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_plasmid"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_plasmid"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_plasmid_name
   _item_description.description  "              The source plasmid."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_plasmid_name"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_plasmid_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_cell
   _item_description.description  "              Cell type."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_cell"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  ENDOTHELIAL
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_cell"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_gene_src_cellular_location
   _item_description.description  "              Identifies the location inside (or outside) the cell."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_cellular_location"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     CYTOPLASM  
     NUCLEUS    
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_cellular_location"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_gene
   _item_description.description  "              Specific gene which expressed the molecule."
   #
   _item.name            "_entity_src_gen.pdbx_host_org_gene"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "HIV-1 POL"  
     GLNS7  
     "U1A (2-98, Y31H, Q36R)"  
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_gene"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_organ
   _item_description.description  "              Specific organ which expressed the molecule."
   #
   _item.name            "_entity_src_gen.pdbx_host_org_organ"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  KIDNEY
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_organ"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_organelle
   _item_description.description  "               Specific organelle which expressed the molecule."
   #
   _item.name            "_entity_src_gen.pdbx_host_org_organelle"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  MITOCHONDRIA
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_organelle"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_cellular_location
   _item_description.description  
;              Identifies the location inside (or outside) the cell which
               expressed the molecule.
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_cellular_location"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     CYTOPLASM  
     NUCLEUS    
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_cellular_location"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_strain
   _item_description.description  
;
               The strain of the organism in which the entity was
               expressed.
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_strain"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  AR120
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_strain"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_tissue_fraction
   _item_description.description  
;
               The fraction of the tissue which expressed the
               molecule.
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_tissue_fraction"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     mitochondria  
     nucleus       
     membrane      
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_tissue_fraction"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_description
   _item_description.description  "              Information on the source which is not given elsewhere."
   #
   _item.name            "_entity_src_gen.pdbx_description"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_description"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_organism_scientific
   _item_description.description  "              Scientific name of the organism of the natural source."
   #
   _item.name            "_entity_src_nat.pdbx_organism_scientific"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_entity_src_nat.pdbx_organism_scientific"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "BOS TAURUS"  
     "SUS SCROFA"  
     "ASPERGILLUS ORYZAE"  
   #
   _pdbx_item_examples.name    "_entity_src_nat.pdbx_organism_scientific"
   _pdbx_item_examples.case    "Bos taurus"
   _pdbx_item_examples.detail  .
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_organism_scientific"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_secretion
   _item_description.description  "              Identifies the secretion from which the molecule was isolated."
   #
   _item.name            "_entity_src_nat.pdbx_secretion"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     saliva  
     urine   
     venom   
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_secretion"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_fragment
   _item_description.description  "              A domain or fragment of the molecule."
   #
   _item.name            "_entity_src_nat.pdbx_fragment"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_fragment"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_variant
   _item_description.description  "              Identifies the variant."
   #
   _item.name            "_entity_src_nat.pdbx_variant"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_variant"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_cell_line
   _item_description.description  "              The specific line of cells."
   #
   _item.name            "_entity_src_nat.pdbx_cell_line"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  HELA
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_cell_line"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_atcc
   _item_description.description  "              Americal Tissue Culture Collection number."
   #
   _item.name            "_entity_src_nat.pdbx_atcc"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  6051
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_atcc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_cellular_location
   _item_description.description  "              Identifies the location inside (or outside) the cell."
   #
   _item.name            "_entity_src_nat.pdbx_cellular_location"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_cellular_location"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_organ
   _item_description.description  "          Organized group of tissues that carries on a specialized function."
   #
   _item.name            "_entity_src_nat.pdbx_organ"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  KIDNEY
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_organ"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_organelle
   _item_description.description  "              Organized structure within cell."
   #
   _item.name            "_entity_src_nat.pdbx_organelle"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  MITOCHONDRIA
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_organelle"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_cell
   _item_description.description  "              A particular cell type."
   #
   _item.name            "_entity_src_nat.pdbx_cell"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  BHK-21
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_cell"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_plasmid_name
   _item_description.description  "              The plasmid containing the gene."
   #
   _item.name            "_entity_src_nat.pdbx_plasmid_name"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  pB322
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_plasmid_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_nat.pdbx_plasmid_details
   _item_description.description  "              Details about the plasmid."
   #
   _item.name            "_entity_src_nat.pdbx_plasmid_details"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "PLC28 DERIVATIVE"
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_plasmid_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__exptl_crystal_grow.pdbx_details
   _item_description.description  " Text description of crystal growth procedure."
   #
   _item.name            "_exptl_crystal_grow.pdbx_details"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item.name            "_exptl_crystal_grow.pdbx_details"
   _pdbx_item.mandatory_code  yes
   #
   _item_examples.case  "PEG 4000, potassium phosphate, magnesium chloride, cacodylate"
   #
   _item_aliases.alias_name  "_exptl_crystal_grow.rcsb_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__exptl_crystal_grow.pdbx_pH_range
   _item_description.description  
; The range of pH values at which the crystal was grown.   Used when
  a point estimate of pH is not appropriate.
;

   #
   _item.name            "_exptl_crystal_grow.pdbx_pH_range"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "5.6 - 6.4"
   #
   _item_aliases.alias_name  "_exptl_crystal_grow.rcsb_pH_range"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__exptl_crystal.pdbx_crystal_image_url
   _item_description.description  " The URL for an a file containing the image of crystal."
   #
   _item.name            "_exptl_crystal.pdbx_crystal_image_url"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_exptl_crystal.rcsb_crystal_image_url"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__exptl_crystal.pdbx_crystal_image_format
   _item_description.description  
; The image format for the file containing the image of crystal specified
  as an RFC2045/RFC2046 mime type.
;

   #
   _item.name            "_exptl_crystal.pdbx_crystal_image_format"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     jpeg  
     gif   
     tiff  
   #
   _item_aliases.alias_name  "_exptl_crystal.rcsb_crystal_image_format"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_exptl_crystal_grow_comp
   _category.description     
;              Data items in the PDBX_EXPTL_CRYSTAL_GROW_COMP category record
               details about the components of the solutions that were 'mixed'
               to produce the crystal.
;

   _category.id              pdbx_exptl_crystal_grow_comp
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_exptl_crystal_grow_comp.comp_id"  
     "_pdbx_exptl_crystal_grow_comp.crystal_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;loop_
_pdbx_exptl_crystal_grow_comp.crystal_id
_pdbx_exptl_crystal_grow_comp.sol_id
_pdbx_exptl_crystal_grow_comp.comp_id
_pdbx_exptl_crystal_grow_comp.comp_name
_pdbx_exptl_crystal_grow_comp.conc
_pdbx_exptl_crystal_grow_comp.conc_range
_pdbx_exptl_crystal_grow_comp.conc_units
4    'protein'     1  'protein'   25.    .  'mg/ml'
4    'protein'     2  'Tris HCl'  20.    .  'millimolar'
4    'protein'     3  'NaCl'       0.2   .  'molar'
4    'precipitant' 1  'PEG 4000'  12.5   .  'percent_weight_by_volume'
4    'precipitant' 2  'MES'        0.1   .  'molar'
;

   #
save_
#
save__pdbx_exptl_crystal_grow_comp.crystal_id
   _item_description.description  
;              This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;

   #
   _item.name            "_pdbx_exptl_crystal_grow_comp.crystal_id"
   _item.category_id     pdbx_exptl_crystal_grow_comp
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_exptl_crystal_grow_comp.crystal_id"
   _item_linked.parent_name  "_exptl_crystal.id"
   #
save_
#
save__pdbx_exptl_crystal_grow_comp.comp_id
   _item_description.description  
;              The value of _exptl_crystal_grow_comp.comp_id must uniquely identify
               each item in the PDBX_EXPTL_CRYSTAL_GROW_COMP list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_pdbx_exptl_crystal_grow_comp.comp_id"
   _item.category_id     pdbx_exptl_crystal_grow_comp
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_exptl_crystal_grow_comp.comp_name
   _item_description.description  "              A common name for the component of the solution."
   #
   _item.name            "_pdbx_exptl_crystal_grow_comp.comp_name"
   _item.category_id     pdbx_exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "protein in buffer"  
     "acetic acid"  
   #
save_
#
save__pdbx_exptl_crystal_grow_comp.sol_id
   _item_description.description  
;              An identifier for the solution to which the given solution
               component belongs.
;

   #
   _item.name            "_pdbx_exptl_crystal_grow_comp.sol_id"
   _item.category_id     pdbx_exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_exptl_crystal_grow_comp.sol_id"
   _item_linked.parent_name  "_pdbx_exptl_crystal_grow_sol.sol_id"
   #
save_
#
save__pdbx_exptl_crystal_grow_comp.conc
   _item_description.description  "              The concentration value of the solution component."
   #
   _item.name            "_pdbx_exptl_crystal_grow_comp.conc"
   _item.category_id     pdbx_exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_examples.case
     200.  
      0.1  
   #
save_
#
save__pdbx_exptl_crystal_grow_comp.conc_range
   _item_description.description  "              The concentration range of the solution component."
   #
   _item.name            "_pdbx_exptl_crystal_grow_comp.conc_range"
   _item.category_id     pdbx_exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "200. - 230."  
     "0.1 - 0.2"  
   #
save_
#
save__pdbx_exptl_crystal_grow_comp.conc_units
   _item_description.description  "              The concentration units for the solution component."
   #
   _item.name            "_pdbx_exptl_crystal_grow_comp.conc_units"
   _item.category_id     pdbx_exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     millimolar                 
     percent_weight_by_volume   
     milligrams_per_milliliter  
   #
   loop_
   _item_enumeration.value
     mg/ml                     
     g/l                       
     ug/ml                     
     ug/ul                     
     ng/ul                     
     molar                     
     millimolar                
     micromolar                
     percent                   
     percent_weight_by_volume  
     percent_weight_by_weight  
     percent_volume_by_volume  
     percent_volume_by_weight  
     nanomolar                 
   #
save_
#
save_pdbx_exptl_crystal_grow_sol
   _category.description     
;              Data items in the PDBX_EXPTL_CRYSTAL_GROW_SOL category record
               details about the solutions that were 'mixed'
               to produce the crystal.
;

   _category.id              pdbx_exptl_crystal_grow_sol
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_exptl_crystal_grow_sol.sol_id"  
     "_pdbx_exptl_crystal_grow_sol.crystal_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;
loop_
_pdbx_exptl_crystal_grow_sol.crystal_id
_pdbx_exptl_crystal_grow_sol.sol_id
_pdbx_exptl_crystal_grow_sol.volume
_pdbx_exptl_crystal_grow_sol.volume_units
_pdbx_exptl_crystal_grow_sol.pH
1  'protein'       0.5   'microliter'   7.5
1  'precipitant'   0.5   'microliter'   7.3
1  'reservoir'     0.5   'milliliter'   7.3
;

   #
save_
#
save__pdbx_exptl_crystal_grow_sol.crystal_id
   _item_description.description  
;              This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;

   #
   _item.name            "_pdbx_exptl_crystal_grow_sol.crystal_id"
   _item.category_id     pdbx_exptl_crystal_grow_sol
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_exptl_crystal_grow_sol.crystal_id"
   _item_linked.parent_name  "_exptl_crystal.id"
   #
save_
#
save__pdbx_exptl_crystal_grow_sol.sol_id
   _item_description.description  " An identifier for this solution (e.g. precipitant, reservoir, macromolecule)"
   #
   _item.name            "_pdbx_exptl_crystal_grow_sol.sol_id"
   _item.category_id     pdbx_exptl_crystal_grow_sol
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     precipitant    
     reservoir      
     macromolecule  
   #
save_
#
save__pdbx_exptl_crystal_grow_sol.volume
   _item_description.description  "              The volume of the solution."
   #
   _item.name            "_pdbx_exptl_crystal_grow_sol.volume"
   _item.category_id     pdbx_exptl_crystal_grow_sol
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_examples.case
     200.  
      0.1  
   #
save_
#
save__pdbx_exptl_crystal_grow_sol.volume_units
   _item_description.description  "              The volume units of the solution."
   #
   _item.name            "_pdbx_exptl_crystal_grow_sol.volume_units"
   _item.category_id     pdbx_exptl_crystal_grow_sol
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     milliliter  
     micoliter   
   #
   loop_
   _item_enumeration.value
     microliter  
     milliliter  
     nanoliter   
   #
save_
#
save__pdbx_exptl_crystal_grow_sol.pH
   _item_description.description  "              The pH of the solution."
   #
   _item.name            "_pdbx_exptl_crystal_grow_sol.pH"
   _item.category_id     pdbx_exptl_crystal_grow_sol
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  7.2
   #
save_
#
save_pdbx_exptl_crystal_cryo_treatment
   _category.description     
;              Data items in the PDBX_EXPTL_CRYSTAL_CRYO_TREATMENT category
               record details cryogenic treatments applied to this crystal.
;

   _category.id              pdbx_exptl_crystal_cryo_treatment
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_exptl_crystal_cryo_treatment.crystal_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;
 _pdbx_exptl_crystal_cryo_treatment.crystal_id  4
 _pdbx_exptl_crystal_cryo_treatment.final_solution_details
 ;  25% (v/v) glycerol in precipitant solution
 ;
 _pdbx_exptl_crystal_cryo_treatment.soaking_details
 ;  A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant,
    transiting to 20% (v/v) glycerol, and finally to 25% glycerol
 ;
 _pdbx_exptl_crystal_cryo_treatment.cooling_details
 ;  Direct immersion in liquid nitrogen
 ;
 _pdbx_exptl_crystal_cryo_treatment.annealing_details   ?
;

   #
save_
#
save__pdbx_exptl_crystal_cryo_treatment.crystal_id
   _item_description.description  
;              This data item is a pointer to _exptl_crystal.id in the
               EXPTL_CRYSTAL category.
;

   #
   _item.name            "_pdbx_exptl_crystal_cryo_treatment.crystal_id"
   _item.category_id     pdbx_exptl_crystal_cryo_treatment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_exptl_crystal_cryo_treatment.crystal_id"
   _item_linked.parent_name  "_exptl_crystal.id"
   #
save_
#
save__pdbx_exptl_crystal_cryo_treatment.final_solution_details
   _item_description.description  "         Details of the final solution used in the treatment of this crystal"
   #
   _item.name            "_pdbx_exptl_crystal_cryo_treatment.final_solution_details"
   _item.category_id     pdbx_exptl_crystal_cryo_treatment
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " 25% (v/v) glycerol in precipitant solution"
   #
save_
#
save__pdbx_exptl_crystal_cryo_treatment.soaking_details
   _item_description.description  "             Details of the soaking treatment applied to this crystal."
   #
   _item.name            "_pdbx_exptl_crystal_cryo_treatment.soaking_details"
   _item.category_id     pdbx_exptl_crystal_cryo_treatment
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;  A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant,
   transiting to 20% (v/v) glycerol, and finally to 25% glycerol
;

   #
save_
#
save__pdbx_exptl_crystal_cryo_treatment.cooling_details
   _item_description.description  "             Details of the cooling treatment applied to this crystal."
   #
   _item.name            "_pdbx_exptl_crystal_cryo_treatment.cooling_details"
   _item.category_id     pdbx_exptl_crystal_cryo_treatment
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "  Direct immersion in liquid nitrogen"
   #
save_
#
save__pdbx_exptl_crystal_cryo_treatment.annealing_details
   _item_description.description  "             Details of the annealing treatment applied to this crystal."
   #
   _item.name            "_pdbx_exptl_crystal_cryo_treatment.annealing_details"
   _item.category_id     pdbx_exptl_crystal_cryo_treatment
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
; 10 sec interruption of cold stream with plastic ruler.
  Performed twice.
;

   #
save_
#
save__geom_angle.pdbx_atom_site_PDB_ins_code_1
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_angle.pdbx_atom_site_PDB_ins_code_1"
   _item.category_id     geom_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_angle.pdbx_atom_site_PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_angle.ndb_atom_site_PDB_ins_code_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_angle.pdbx_atom_site_PDB_ins_code_2
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_angle.pdbx_atom_site_PDB_ins_code_2"
   _item.category_id     geom_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_angle.pdbx_atom_site_PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_angle.ndb_atom_site_PDB_ins_code_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_angle.pdbx_atom_site_PDB_ins_code_3
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_angle.pdbx_atom_site_PDB_ins_code_3"
   _item.category_id     geom_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_angle.pdbx_atom_site_PDB_ins_code_3"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_angle.ndb_atom_site_PDB_ins_code_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_angle.pdbx_PDB_model_num
   _item_description.description  "      Pointer to _atom_site.pdbx_PDB_model_num"
   #
   _item.name            "_geom_angle.pdbx_PDB_model_num"
   _item.category_id     geom_angle
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_geom_angle.pdbx_PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_geom_angle.ndb_model_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_bond.pdbx_atom_site_PDB_ins_code_1
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_bond.pdbx_atom_site_PDB_ins_code_1"
   _item.category_id     geom_bond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_bond.pdbx_atom_site_PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_bond.ndb_atom_site_PDB_ins_code_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_bond.pdbx_atom_site_PDB_ins_code_2
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_bond.pdbx_atom_site_PDB_ins_code_2"
   _item.category_id     geom_bond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_bond.pdbx_atom_site_PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_bond.ndb_atom_site_PDB_ins_code_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_bond.pdbx_PDB_model_num
   _item_description.description  "      Pointer to _atom_site.pdbx_PDB_model_num"
   #
   _item.name            "_geom_bond.pdbx_PDB_model_num"
   _item.category_id     geom_bond
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_geom_bond.pdbx_PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_geom_bond.ndb_model_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_contact.pdbx_atom_site_PDB_ins_code_1
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_contact.pdbx_atom_site_PDB_ins_code_1"
   _item.category_id     geom_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_contact.pdbx_atom_site_PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_contact.ndb_atom_site_PDB_ins_code_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_contact.pdbx_atom_site_PDB_ins_code_2
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_contact.pdbx_atom_site_PDB_ins_code_2"
   _item.category_id     geom_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_contact.pdbx_atom_site_PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_contact.ndb_atom_site_PDB_ins_code_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_contact.pdbx_PDB_model_num
   _item_description.description  "      Pointer to _atom_site.pdbx_PDB_model_num"
   #
   _item.name            "_geom_contact.pdbx_PDB_model_num"
   _item.category_id     geom_contact
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_geom_contact.pdbx_PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_geom_contact.ndb_model_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_torsion.pdbx_atom_site_PDB_ins_code_1
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_torsion.pdbx_atom_site_PDB_ins_code_1"
   _item.category_id     geom_torsion
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_torsion.pdbx_atom_site_PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_torsion.ndb_atom_site_PDB_ins_code_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_torsion.pdbx_atom_site_PDB_ins_code_2
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_torsion.pdbx_atom_site_PDB_ins_code_2"
   _item.category_id     geom_torsion
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_torsion.pdbx_atom_site_PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_torsion.ndb_atom_site_PDB_ins_code_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_torsion.pdbx_atom_site_PDB_ins_code_3
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_torsion.pdbx_atom_site_PDB_ins_code_3"
   _item.category_id     geom_torsion
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_torsion.pdbx_atom_site_PDB_ins_code_3"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_torsion.ndb_atom_site_PDB_ins_code_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_torsion.pdbx_atom_site_PDB_ins_code_4
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_geom_torsion.pdbx_atom_site_PDB_ins_code_4"
   _item.category_id     geom_torsion
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_geom_torsion.pdbx_atom_site_PDB_ins_code_4"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_geom_torsion.ndb_atom_site_PDB_ins_code_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__geom_torsion.pdbx_PDB_model_num
   _item_description.description  "      Pointer to _atom_site.pdbx_PDB_model_num"
   #
   _item.name            "_geom_torsion.pdbx_PDB_model_num"
   _item.category_id     geom_torsion
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_geom_torsion.pdbx_PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_geom_torsion.ndb_model_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_ls_sigma_I
   _item_description.description  "              Data cutoff (SIGMA(I))"
   #
   _item.name            "_refine.pdbx_ls_sigma_I"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refine.ndb_ls_sigma_I"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_ls_sigma_F
   _item_description.description  "              Data cutoff (SIGMA(F))"
   #
   _item.name            "_refine.pdbx_ls_sigma_F"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refine.ndb_ls_sigma_F"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item.name            "_refine.pdbx_ls_sigma_F"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.pdbx_ls_sigma_F"
   _pdbx_item_description.description  "Data cutoff on amplitude"
   #
save_
#
save__refine.pdbx_ls_sigma_Fsqd
   _item_description.description  "              Data cutoff (SIGMA(F^2))"
   #
   _item.name            "_refine.pdbx_ls_sigma_Fsqd"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.pdbx_data_cutoff_high_absF
   _item_description.description  '              Value of F at "high end" of data cutoff.'
   #
   _item.name            "_refine.pdbx_data_cutoff_high_absF"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  17600
   #
   _pdbx_item_description.name         "_refine.pdbx_data_cutoff_high_absF"
   _pdbx_item_description.description  'Value of F at "high end" of data cutoff'
   #
   _item_aliases.alias_name  "_refine.ndb_data_cutoff_high_absF"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_data_cutoff_high_rms_absF
   _item_description.description  "              Value of RMS |F| used as high data cutoff."
   #
   _item.name            "_refine.pdbx_data_cutoff_high_rms_absF"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  205.1
   #
   _item_aliases.alias_name  "_refine.rcsb_data_cutoff_high_rms_absF"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_data_cutoff_low_absF
   _item_description.description  '              Value of F at "low end" of data cutoff.'
   #
   _item.name            "_refine.pdbx_data_cutoff_low_absF"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.30
   #
   _pdbx_item_description.name         "_refine.pdbx_data_cutoff_low_absF"
   _pdbx_item_description.description  'Value of F at "low end" of data cutoff'
   #
   _item_aliases.alias_name  "_refine.ndb_data_cutoff_low_absF"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_isotropic_thermal_model
   _item_description.description  
;
               Whether the structure was refined with indvidual
               isotropic, anisotropic or overall temperature factor.
;

   #
   _item.name            "_refine.pdbx_isotropic_thermal_model"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Isotropic  
     Overall    
   #
   _item_aliases.alias_name  "_refine.ndb_isotropic_thermal_model"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_ls_cross_valid_method
   _item_description.description  
;
               Whether the cross validataion method was used through
               out or only at the end.
;

   #
   _item.name            "_refine.pdbx_ls_cross_valid_method"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_refine.pdbx_ls_cross_valid_method"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_refine.pdbx_ls_cross_valid_method"
   _pdbx_item_description.description  "Whether the cross validataion method was used through out or only at the end"
   #
   _item_type.code  text
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_refine.pdbx_ls_cross_valid_method"  "FREE R-VALUE"  .  
     "_refine.pdbx_ls_cross_valid_method"  THROUGHOUT      .  
     "_refine.pdbx_ls_cross_valid_method"  NONE            .  
   #
   _item_examples.case  "FREE R-VALUE"
   #
   _item_aliases.alias_name  "_refine.ndb_ls_cross_valid_method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_method_to_determine_struct
   _item_description.description  "                 Method(s) used to determine the structure."
   #
   _item.name            "_refine.pdbx_method_to_determine_struct"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item.name            "_refine.pdbx_method_to_determine_struct"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_refine.pdbx_method_to_determine_struct"
   _pdbx_item_description.description  "Method(s) used to determine the structure"
   #
   loop_
   _item_examples.case
   _item_examples.detail
     "AB INITIO PHASING"  ?  
     DM                   "Direct Methods"  
     "ISAS "              "Iterative Single wavelength Anomalous Scattering"  
     ISIR                 "Iterative Single Isomorphous Replacement"  
     ISIRAS               "Iterative Single Isomorphous Replacement with Anomalous Scattering"  
     MAD                  "Multi wavelength Anomalous Diffraction"  
     MIR                  "Multiple Isomorphous Replacement"  
     MIRAS                "Multiple Isomorphous Replacement with Anomalous Scattering"  
     MR                   "Molecular Replacement"  
     SIR                  "Single Isomorphous Replacement"  
     SIRAS                "Single Isomorphous Replacement with Anomalous Scattering"  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_refine.pdbx_method_to_determine_struct"  "AB INITIO PHASING"      .  
     "_refine.pdbx_method_to_determine_struct"  "FOURIER SYNTHESIS"      .  
     "_refine.pdbx_method_to_determine_struct"  MAD                      .  
     "_refine.pdbx_method_to_determine_struct"  MIR                      .  
     "_refine.pdbx_method_to_determine_struct"  MIRAS                    .  
     "_refine.pdbx_method_to_determine_struct"  "MOLECULAR REPLACEMENT"  .  
     "_refine.pdbx_method_to_determine_struct"  SAD                      .  
     "_refine.pdbx_method_to_determine_struct"  SIR                      .  
     "_refine.pdbx_method_to_determine_struct"  SIRAS                    .  
   #
   _item_aliases.alias_name  "_refine.ndb_method_to_determine_struct"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_starting_model
   _item_description.description  
;                 Starting model for refinement.  Starting model for
                  molecular replacement should refer to a previous
                  structure or experiment.
;

   #
   _item.name            "_refine.pdbx_starting_model"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  BDL001
   #
   _item_aliases.alias_name  "_refine.ndb_starting_model"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_description.name         "_refine.pdbx_starting_model"
   _pdbx_item_description.description  "Starting model for refinement.  Starting model for molecular replacement should refer to a previous structure or experiment"
   #
   _pdbx_item_examples.name    "_refine.pdbx_starting_model"
   _pdbx_item_examples.case    "1XYZ, 2XYZ"
   _pdbx_item_examples.detail  .
   #
save_
#
save__refine.pdbx_stereochemistry_target_values
   _item_description.description  "                  Stereochemistry target values used in refinement."
   #
   _item.name            "_refine.pdbx_stereochemistry_target_values"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_refine.pdbx_stereochemistry_target_values"
   _pdbx_item_description.description  "Stereochemistry target values used in refinement"
   #
   _item_aliases.alias_name  "_refine.ndb_stereochemistry_target_values"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_R_Free_selection_details
   _item_description.description  
;            Details of the manner in which the cross validation
             reflections were selected.
;

   #
   _item.name            "_refine.pdbx_R_Free_selection_details"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Random selection"
   #
   _pdbx_item.name            "_refine.pdbx_R_Free_selection_details"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.pdbx_R_Free_selection_details"
   _pdbx_item_description.description  "Details of the manner in which the cross validation reflections were selected"
   #
   _item_aliases.alias_name  "_refine.ndb_R_Free_selection_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_stereochem_target_val_spec_case
   _item_description.description  
;
                  Special case of stereochemistry target values used
                  in SHELXL refinement.
;

   #
   _item.name            "_refine.pdbx_stereochem_target_val_spec_case"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_refine.ndb_stereochem_target_val_spec_case"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_hist.pdbx_number_residues_total
   _item_description.description  "              Total number of polymer residues included in refinement."
   #
   _item.name            "_refine_hist.pdbx_number_residues_total"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__refine_hist.pdbx_B_iso_mean_ligand
   _item_description.description  "              Mean isotropic B-value for ligand molecules included in refinement."
   #
   _item.name            "_refine_hist.pdbx_B_iso_mean_ligand"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_hist.pdbx_B_iso_mean_solvent
   _item_description.description  "              Mean isotropic B-value for solvent molecules included in refinement."
   #
   _item.name            "_refine_hist.pdbx_B_iso_mean_solvent"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_hist.pdbx_number_atoms_protein
   _item_description.description  "              Number of protein atoms included in refinement"
   #
   _item.name            "_refine_hist.pdbx_number_atoms_protein"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_number_atoms_protein"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_hist.pdbx_number_atoms_nucleic_acid
   _item_description.description  "              Number of nucleic atoms included in refinement"
   #
   _item.name            "_refine_hist.pdbx_number_atoms_nucleic_acid"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_number_atoms_nucleic_acid"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_hist.pdbx_number_atoms_ligand
   _item_description.description  "              Number of ligand atoms included in refinement"
   #
   _item.name            "_refine_hist.pdbx_number_atoms_ligand"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_number_atoms_ligand"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_hist.pdbx_number_atoms_lipid
   _item_description.description  "              Number of lipid atoms included in refinement"
   #
   _item.name            "_refine_hist.pdbx_number_atoms_lipid"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_number_atoms_lipid"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_hist.pdbx_number_atoms_carb
   _item_description.description  "              Number of carbohydrate atoms included in refinement"
   #
   _item.name            "_refine_hist.pdbx_number_atoms_carb"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_number_atoms_carb"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_hist.pdbx_pseudo_atom_details
   _item_description.description  "              Details of pseduo atoms used to model unexplained density"
   #
   _item.name            "_refine_hist.pdbx_pseudo_atom_details"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_pseudo_atom_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_ls_shell.pdbx_total_number_of_bins_used
   _item_description.description  "              Total number of bins used."
   #
   _item.name            "_refine_ls_shell.pdbx_total_number_of_bins_used"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_refine_ls_shell.pdbx_total_number_of_bins_used"
   _pdbx_item_description.description  "Total number of resolution intervals used to split the data used in refinement"
   #
   _item_aliases.alias_name  "_refine_ls_shell.ndb_total_number_of_bins_used"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refln.pdbx_F_calc_part_solvent
   _item_description.description  
;              The calculated value of the structure factor in arbitrary
               units reflecting only the contribution of the solvent model.
;

   #
   _item.name            "_refln.pdbx_F_calc_part_solvent"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
   _item_aliases.alias_name  "_refln.rcsb_F_calc_part_solvent"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refln.pdbx_phase_calc_part_solvent
   _item_description.description  
;              The calculated structure-factor phase in degrees reflecting
               only the contribution of the solvent model.
;

   #
   _item.name            "_refln.pdbx_phase_calc_part_solvent"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln.rcsb_phase_calc_part_solvent"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__refln.pdbx_F_calc_with_solvent
   _item_description.description  
;              The calculated value of the structure factor in arbitrary
               units including the contribution of the solvent model.
;

   #
   _item.name            "_refln.pdbx_F_calc_with_solvent"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
   _item_aliases.alias_name  "_refln.rcsb_F_calc_with_solvent"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refln.pdbx_phase_calc_with_solvent
   _item_description.description  
;              The calculated structure-factor phase in degrees including
               the contribution of the solvent model.
;

   #
   _item.name            "_refln.pdbx_phase_calc_with_solvent"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refln.rcsb_phase_calc_with_solvent"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__reflns.pdbx_redundancy
   _item_description.description  "            Overall redundancy for this data set."
   #
   _item.name            "_reflns.pdbx_redundancy"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_reflns.pdbx_redundancy"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_reflns.pdbx_redundancy"
   _pdbx_item_description.description  "Overall reduncancy of the data collection"
   #
   _item_aliases.alias_name  "_reflns.ndb_redundancy"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.pdbx_redundancy"   1   1  
     "_reflns.pdbx_redundancy"   1  20  
     "_reflns.pdbx_redundancy"  20  20  
   #
save_
#
save__reflns.pdbx_netI_over_av_sigmaI
   _item_description.description  
;       The ratio of the average intensity to the average uncertainty,
        <I>/<sigma(I)>.
;

   #
   _item.name            "_reflns.pdbx_netI_over_av_sigmaI"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_reflns.pdbx_netI_over_av_sigmaI"
   _pdbx_item_description.description  "The ratio of the average intensity to the average uncertainty, average(I)/average(sigma(I))"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.pdbx_netI_over_av_sigmaI"  0.05  0.05  
     "_reflns.pdbx_netI_over_av_sigmaI"  0.05    50  
     "_reflns.pdbx_netI_over_av_sigmaI"    50    50  
   #
   _item_aliases.alias_name  "_reflns.ndb_netI_over_av_sigmaI"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__reflns.pdbx_netI_over_sigmaI
   _item_description.description  
;              The mean of the ratio of the intensities to their
               standard uncertainties, <I/sigma(I)>.
;

   #
   _item.name            "_reflns.pdbx_netI_over_sigmaI"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_reflns.pdbx_netI_over_sigmaI"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_reflns.pdbx_netI_over_sigmaI"
   _pdbx_item_description.description  "The overall average(I/sigma(I)) of data collection"
   #
   _item_aliases.alias_name  "_reflns.ndb_netI_over_sigmaI"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__reflns.pdbx_res_netI_over_av_sigmaI_2
   _item_description.description  "         Resolution (angstrom) for reflections with  <I>/<sigma(I)> = 2."
   #
   _item.name            "_reflns.pdbx_res_netI_over_av_sigmaI_2"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__reflns.pdbx_res_netI_over_sigmaI_2
   _item_description.description  "         Resolution (angstroms) for reflections with  <I/sigma(I)> = 2."
   #
   _item.name            "_reflns.pdbx_res_netI_over_sigmaI_2"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__reflns.pdbx_chi_squared
   _item_description.description  "           Overall  Chi-squared statistic."
   #
   _item.name            "_reflns.pdbx_chi_squared"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_reflns.rcsb_chi_squared"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__reflns.pdbx_scaling_rejects
   _item_description.description  "              Number of reflections rejected in scaling operations."
   #
   _item.name            "_reflns.pdbx_scaling_rejects"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_reflns.rcsb_scaling_rejects"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__reflns.pdbx_d_res_high_opt
   _item_description.description  
;              The highest optical resolution for this reflection data set
               as determined by computational method _reflns.pdbx_d_res_opt_method.
;

   #
   _item.name            "_reflns.pdbx_d_res_high_opt"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns.rcsb_d_res_high_opt"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_examples.case  1.2
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__reflns.pdbx_d_res_low_opt
   _item_description.description  
;              The lowest optical resolution for this reflection data set
               as determined by computational method _reflns.pdbx_d_res_opt_method.
;

   #
   _item.name            "_reflns.pdbx_d_res_low_opt"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns.rcsb_d_res_low_opt"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_examples.case  20.5
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__reflns.pdbx_d_res_opt_method
   _item_description.description  
;              The computational method used to determine the optical
               resolution limits _reflns.pdbx_d_res_high_opt and
               _reflns.pdbx_d_res_low_opt.
;

   #
   _item.name            "_reflns.pdbx_d_res_opt_method"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns.rcsb_d_res_opt_method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_examples.case  SFCHECK
   #
   _item_type.code  text
   #
save_
#
save__reflns_shell.pdbx_redundancy
   _item_description.description  "        Redundancy for the current shell."
   #
   _item.name            "_reflns_shell.pdbx_redundancy"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_reflns_shell.pdbx_redundancy"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_reflns_shell.pdbx_redundancy"
   _pdbx_item_description.description  "The redundancy of data collected in this resolution shell"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.pdbx_redundancy"   1   1  
     "_reflns_shell.pdbx_redundancy"   1  15  
     "_reflns_shell.pdbx_redundancy"  15  15  
   #
   _item_aliases.alias_name  "_reflns_shell.ndb_redundancy"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__reflns_shell.pdbx_chi_squared
   _item_description.description  "          Chi-squared statistic for this resolution shell."
   #
   _item.name            "_reflns_shell.pdbx_chi_squared"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_reflns_shell.rcsb_chi_squared"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__reflns_shell.pdbx_netI_over_sigmaI_all
   _item_description.description  
;              The mean of the ratio of the intensities to their
               standard uncertainties of all reflections in the
               resolution shell.

               _reflns_shell.pdbx_netI_over_sigmaI_all =  <I/sigma(I)>
;

   #
   _item.name            "_reflns_shell.pdbx_netI_over_sigmaI_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__reflns_shell.pdbx_netI_over_sigmaI_obs
   _item_description.description  
;              The mean of the ratio of the intensities to their
               standard uncertainties of observed reflections
               (see _reflns.observed_criterion) in the resolution shell.

               _reflns_shell.pdbx_netI_over_sigmaI_obs =  <I/sigma(I)>
;

   #
   _item.name            "_reflns_shell.pdbx_netI_over_sigmaI_obs"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct.pdbx_descriptor
   _item_description.description  
;              An automatically generated descriptor for an NDB structure or
               the unstructured content of the PDB COMPND record.
;

   #
   _item.name            "_struct.pdbx_descriptor"
   _item.category_id     struct
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
     5'-D(*CP*GP*CP*(HYD)AP*AP*AP*TP*TP*TP*GP*CP*G)-3'
;

   #
   _item_aliases.alias_name  "_struct.ndb_descriptor"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct.pdbx_descriptor"
   #
save_
#
save__struct.pdbx_model_details
   _item_description.description  
;              Text description of the methodology which produced this
               model structure.
;

   #
   _item.name            "_struct.pdbx_model_details"
   _item.category_id     struct
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
This model was produced from a 10 nanosecond Amber/MD simulation
starting from PDB structure ID 1ABC.
;

   #
   _item_aliases.alias_name  "_struct.rcsb_model_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct.pdbx_formula_weight
   _item_description.description  
;              Estimated formula mass in daltons of the
               deposited structure assembly.
;

   #
   _item.name            "_struct.pdbx_formula_weight"
   _item.category_id     struct
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save__struct.pdbx_formula_weight_method
   _item_description.description  "              Method used to determine _struct.pdbx_formula_weight."
   #
   _item.name            "_struct.pdbx_formula_weight_method"
   _item.category_id     struct
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "MASS SPEC"  
     CALCULATION  
   #
save_
#
save__struct_asym.pdbx_modified
   _item_description.description  "        This data item indicates whether the structural elements are modified."
   #
   _item.name            "_struct_asym.pdbx_modified"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  y
   #
   _item_aliases.alias_name  "_struct_asym.ndb_modified"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_asym.pdbx_blank_PDB_chainid_flag
   _item_description.description  
;              A flag indicating that this entity was originally labeled
               with a blank PDB chain id.
;

   #
   _item.name            "_struct_asym.pdbx_blank_PDB_chainid_flag"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_aliases.alias_name  "_struct_asym.rcsb_blank_PDB_chainid_flag"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_biol.pdbx_parent_biol_id
   _item_description.description  
;              An identifier for the parent biological assembly
               if this biological unit is part of a complex assembly.
;

   #
   _item.name            "_struct_biol.pdbx_parent_biol_id"
   _item.category_id     struct_biol
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_struct_biol.pdbx_parent_biol_id"
   _item_linked.parent_name  "_struct_biol.id"
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_struct_biol.rcsb_parent_biol_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_biol.pdbx_formula_weight
   _item_description.description  
;              Estimated formula mass in daltons of the
               biological assembly.
;

   #
   _item.name            "_struct_biol.pdbx_formula_weight"
   _item.category_id     struct_biol
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save__struct_biol.pdbx_formula_weight_method
   _item_description.description  "              Method used to determine _struct_biol.pdbx_formula_weight."
   #
   _item.name            "_struct_biol.pdbx_formula_weight_method"
   _item.category_id     struct_biol
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "MASS SPEC"  
     CALCULATION  
   #
save_
#
save__struct_biol_gen.pdbx_full_symmetry_operation
   _item_description.description  
;
               This item expresses category _struct_biol_gen.symmetry
               on an X, Y and Z basis.
;

   #
   _item.name            "_struct_biol_gen.pdbx_full_symmetry_operation"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  "-X, Y+1/2, -Z"
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_full_symmetry_operation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_biol_gen.pdbx_PDB_order
   _item_description.description  
;              An ordering index used to reproduce the presentation of
               chain order in the original PDB format data files.
;

   #
   _item.name            "_struct_biol_gen.pdbx_PDB_order"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_struct_biol_gen.rcsb_pdb_order"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conf.pdbx_beg_PDB_ins_code
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment starts.
;

   #
   _item.name            "_struct_conf.pdbx_beg_PDB_ins_code"
   _item.category_id     struct_conf
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_conf.pdbx_beg_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_conf.ndb_beg_label_ins_code_pdb"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conf.pdbx_end_PDB_ins_code
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment ends.
;

   #
   _item.name            "_struct_conf.pdbx_end_PDB_ins_code"
   _item.category_id     struct_conf
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_struct_conf.pdbx_end_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_conf.ndb_end_label_ins_code_pdb"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conf.pdbx_PDB_helix_class
   _item_description.description  
;              This item is a place holder for the helix class used in the PDB
               HELIX record.
;

   #
   _item.name            "_struct_conf.pdbx_PDB_helix_class"
   _item.category_id     struct_conf
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_struct_conf.ndb_helix_class_pdb"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conf.pdbx_PDB_helix_length
   _item_description.description  
;
               A placeholder for the lengths of the helix of the PDB
               HELIX record.
;

   #
   _item.name            "_struct_conf.pdbx_PDB_helix_length"
   _item.category_id     struct_conf
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_struct_conf.ndb_length"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conf.pdbx_PDB_helix_id
   _item_description.description  
;
                A placeholder for the helix identifier of the PDB
                HELIX record.
;

   #
   _item.name            "_struct_conf.pdbx_PDB_helix_id"
   _item.category_id     struct_conf
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_conf.pdb_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr1_PDB_ins_code
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr1_PDB_ins_code"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr1_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr1_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr1_auth_alt_id
   _item_description.description  
;
               A component of the identifier for partner 1 of the
               structure connection. This data item is a pointer to
               _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr1_auth_alt_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr1_auth_alt_id"
   _item_linked.parent_name  "_atom_site.pdbx_auth_alt_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr1_auth_alt_loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr1_label_alt_id
   _item_description.description  
;
               A component of the identifier for partner 1 of the
               structure connection. This data item is a pointer to
               _atom_site.label_alt_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr1_label_alt_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr1_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr1_label_alt_loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr1_standard_comp_id
   _item_description.description  
;
               A placeholder for the standard residue name found in
               the MODRES record of a PDB file.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr1_standard_comp_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A    
     T    
     C    
     G    
     GLY  
     ALA  
     MET  
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr1_standard_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr2_PDB_ins_code
   _item_description.description  
;           A component of the identifier for partner 1 of the structure
            connection.

            This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
            ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr2_PDB_ins_code"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr2_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr2_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr2_auth_alt_id
   _item_description.description  
;
               A component of the identifier for partner 2 of the
               structure connection. This data item is a pointer to
               _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr2_auth_alt_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr2_auth_alt_id"
   _item_linked.parent_name  "_atom_site.pdbx_auth_alt_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr2_auth_alt_loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr2_label_alt_id
   _item_description.description  
;
               A component of the identifier for partner 2 of the
               structure connection. This data item is a pointer to
               _atom_site.label_alt_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr2_label_alt_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr2_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr2_label_alt_loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_auth_alt_id
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_auth_alt_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_auth_alt_id"
   _item_linked.parent_name  "_atom_site.pdbx_auth_alt_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_auth_alt_loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_auth_asym_id
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.auth_asym_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_auth_asym_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
     C  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_auth_atom_id
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.auth_atom_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_auth_atom_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_examples.case  O5*
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_auth_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_auth_comp_id
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.auth_comp_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_auth_comp_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A    
     T    
     C    
     G    
     GLY  
     ALA  
     MET  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_PDB_ins_code
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_PDB_ins_code"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_auth_seq_id
   _item_description.description  
;
               A component of the identifier for partner 1 of the
               structure connection. This data item is a pointer to
               _atom_site.auth_seq_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_auth_seq_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  12
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_label_alt_id
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.label_alt_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_label_alt_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_label_alt_loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_label_asym_id
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.label_asym_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_label_asym_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
     C  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_label_atom_id
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.label_atom_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_label_atom_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_examples.case  O5*
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_label_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_label_comp_id
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.label_comp_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_label_comp_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     A    
     T    
     C    
     G    
     GLY  
     ALA  
     MET  
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_ptnr3_label_seq_id
   _item_description.description  
;
               A component of the identifier for partner 1 of the
               structure connection. This data item is a pointer to
               _atom_site.label_seq_id in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_label_seq_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  12
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr3_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_conn.pdbx_PDB_id
   _item_description.description  
;
               A placeholder for the PDB id in the case the category
               is used to hold the information of the MODRES record of
               a PDB file.
;

   #
   _item.name            "_struct_conn.pdbx_PDB_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  1ABC
   #
   _item_aliases.alias_name  "_struct_conn.ndb_PDB_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_keywords.pdbx_keywords
   _item_description.description  "  Terms characterizing the macromolecular structure."
   #
   _item.name            "_struct_keywords.pdbx_keywords"
   _item.category_id     struct_keywords
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_struct_keywords.pdbx_keywords"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     DNA  
     RNA  
     T-RNA  
     DNA/RNA  
     RIBOZYME  
     PROTEIN/DNA  
     PROTEIN/RNA  
     "PEPTIDE NUCLEIC ACID"  
     "PEPTIDE NUCLEIC ACID/DNA"  
     "DNA-BINDING PROTEIN"  
     "RNA-BINDING PROTEIN"  
   #
   _item_aliases.alias_name  "_struct_keywords.ndb_keywords"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_struct_keywords.pdbx_keywords"  ALLERGEN                   .  
     "_struct_keywords.pdbx_keywords"  ANTIBIOTIC                 .  
     "_struct_keywords.pdbx_keywords"  "ANTIFREEZE PROTEIN"       .  
     "_struct_keywords.pdbx_keywords"  "ANTIFUNGAL PROTEIN"       .  
     "_struct_keywords.pdbx_keywords"  "ANTIMICROBIAL PROTEIN"    .  
     "_struct_keywords.pdbx_keywords"  ANTITOXIN                  .  
     "_struct_keywords.pdbx_keywords"  "ANTITUMOR PROTEIN"        .  
     "_struct_keywords.pdbx_keywords"  "ANTIVIRAL PROTEIN"        .  
     "_struct_keywords.pdbx_keywords"  APOPTOSIS                  .  
     "_struct_keywords.pdbx_keywords"  ATTRACTANT                 .  
     "_struct_keywords.pdbx_keywords"  "BIOSYNTHETIC PROTEIN"     .  
     "_struct_keywords.pdbx_keywords"  "BLOOD CLOTTING"           .  
     "_struct_keywords.pdbx_keywords"  CARBOHYDRATE               .  
     "_struct_keywords.pdbx_keywords"  "CELL ADHESION"            .  
     "_struct_keywords.pdbx_keywords"  "CELL CYCLE"               .  
     "_struct_keywords.pdbx_keywords"  "CELL INVASION"            .  
     "_struct_keywords.pdbx_keywords"  CHAPERONE                  .  
     "_struct_keywords.pdbx_keywords"  "CHOLINE-BINDING PROTEIN"  .  
     "_struct_keywords.pdbx_keywords"  "CIRCADIAN CLOCK PROTEIN"  .  
     "_struct_keywords.pdbx_keywords"  "CONTRACTILE PROTEIN"      .  
     "_struct_keywords.pdbx_keywords"  CYTOKINE                   .  
     "_struct_keywords.pdbx_keywords"  "CYTOSOLIC PROTEIN"        .  
     "_struct_keywords.pdbx_keywords"  "DE NOVO PROTEIN"          .  
     "_struct_keywords.pdbx_keywords"  DNA                        .  
     "_struct_keywords.pdbx_keywords"  "DNA BINDING PROTEIN"      .  
     "_struct_keywords.pdbx_keywords"  "DNA-RNA HYBRID"           .  
     "_struct_keywords.pdbx_keywords"  "ELECTRON TRANSPORT"       .  
     "_struct_keywords.pdbx_keywords"  ENDOCYTOSIS                .  
     "_struct_keywords.pdbx_keywords"  EXOCYTOSIS                 .  
     "_struct_keywords.pdbx_keywords"  FLAVOPROTEIN               .  
     "_struct_keywords.pdbx_keywords"  "FLUORESCENT PROTEIN"      .  
     "_struct_keywords.pdbx_keywords"  "GENE REGULATION"          .  
     "_struct_keywords.pdbx_keywords"  HORMONE                    .  
     "_struct_keywords.pdbx_keywords"  HYDROLASE                  .  
     "_struct_keywords.pdbx_keywords"  "IMMUNE SYSTEM"            .  
     "_struct_keywords.pdbx_keywords"  IMMUNOSUPPRESSANT          .  
     "_struct_keywords.pdbx_keywords"  ISOMERASE                  .  
     "_struct_keywords.pdbx_keywords"  LIGASE                     .  
     "_struct_keywords.pdbx_keywords"  "LIPID BINDING PROTEIN"    .  
     "_struct_keywords.pdbx_keywords"  "LIPID TRANSPORT"          .  
     "_struct_keywords.pdbx_keywords"  "LUMINESCENT PROTEIN"      .  
     "_struct_keywords.pdbx_keywords"  LYASE                      .  
     "_struct_keywords.pdbx_keywords"  "MEMBRANE PROTEIN"         .  
     "_struct_keywords.pdbx_keywords"  "METAL BINDING PROTEIN"    .  
     "_struct_keywords.pdbx_keywords"  "METAL TRANSPORT"          .  
     "_struct_keywords.pdbx_keywords"  "MOTOR PROTEIN"            .  
     "_struct_keywords.pdbx_keywords"  NEUROPEPTIDE               .  
     "_struct_keywords.pdbx_keywords"  "NUCLEAR PROTEIN"          .  
     "_struct_keywords.pdbx_keywords"  ONCOPROTEIN                .  
     "_struct_keywords.pdbx_keywords"  OXIDOREDUCTASE             .  
     "_struct_keywords.pdbx_keywords"  "OXYGEN BINDING"           .  
     "_struct_keywords.pdbx_keywords"  "OXYGEN STORAGE"           .  
     "_struct_keywords.pdbx_keywords"  "OXYGEN TRANSPORT"         .  
     "_struct_keywords.pdbx_keywords"  "PEPTIDE BINDING PROTEIN"  .  
     "_struct_keywords.pdbx_keywords"  PHOTOSYNTHESIS             .  
     "_struct_keywords.pdbx_keywords"  "PLANT PROTEIN"            .  
     "_struct_keywords.pdbx_keywords"  "PROTEIN BINDING"          .  
     "_struct_keywords.pdbx_keywords"  "PROTEIN FIBRIL"           .  
     "_struct_keywords.pdbx_keywords"  "PROTEIN TRANSPORT"        .  
     "_struct_keywords.pdbx_keywords"  "PROTON TRANSPORT"         .  
     "_struct_keywords.pdbx_keywords"  RECOMBINATION              .  
     "_struct_keywords.pdbx_keywords"  REPLICATION                .  
     "_struct_keywords.pdbx_keywords"  "RIBOSOMAL PROTEIN"        .  
     "_struct_keywords.pdbx_keywords"  RIBOSOME                   .  
     "_struct_keywords.pdbx_keywords"  RNA                        .  
     "_struct_keywords.pdbx_keywords"  "RNA BINDING PROTEIN"      .  
     "_struct_keywords.pdbx_keywords"  "SIGNALING PROTEIN"        .  
     "_struct_keywords.pdbx_keywords"  SPLICING                   .  
     "_struct_keywords.pdbx_keywords"  "STRUCTURAL GENOMICS"      .  
     "_struct_keywords.pdbx_keywords"  "STRUCTURAL PROTEIN"       .  
     "_struct_keywords.pdbx_keywords"  "SURFACTANT PROTEIN"       .  
     "_struct_keywords.pdbx_keywords"  "SUGAR BINDING PROTEIN"    .  
     "_struct_keywords.pdbx_keywords"  TOXIN                      .  
     "_struct_keywords.pdbx_keywords"  TRANSCRIPTION              .  
     "_struct_keywords.pdbx_keywords"  TRANSFERASE                .  
     "_struct_keywords.pdbx_keywords"  TRANSLATION                .  
     "_struct_keywords.pdbx_keywords"  TRANSLOCASE                .  
     "_struct_keywords.pdbx_keywords"  "TRANSPORT PROTEIN"        .  
     "_struct_keywords.pdbx_keywords"  "UNKNOWN FUNCTION"         .  
     "_struct_keywords.pdbx_keywords"  "VIRAL PROTEIN"            .  
     "_struct_keywords.pdbx_keywords"  VIRUS                      .  
     "_struct_keywords.pdbx_keywords"  "VIRUS LIKE PARTICLE"      .  
   #
save_
#
save__struct_mon_prot_cis.pdbx_auth_asym_id_2
   _item_description.description  "   Pointer to _atom_site.auth_asym_id."
   #
   _item.name            "_struct_mon_prot_cis.pdbx_auth_asym_id_2"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_mon_prot_cis.pdbx_auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_auth_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_auth_comp_id_2
   _item_description.description  "   Pointer to _atom_site.auth_comp_id."
   #
   _item.name            "_struct_mon_prot_cis.pdbx_auth_comp_id_2"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_mon_prot_cis.pdbx_auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_auth_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_auth_seq_id_2
   _item_description.description  "   Pointer to _atom_site.auth_seq_id"
   #
   _item.name            "_struct_mon_prot_cis.pdbx_auth_seq_id_2"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_mon_prot_cis.pdbx_auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_auth_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_label_asym_id_2
   _item_description.description  "   Pointer to _atom_site.label_asym_id."
   #
   _item.name            "_struct_mon_prot_cis.pdbx_label_asym_id_2"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_mon_prot_cis.pdbx_label_asym_id_2"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_label_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_label_comp_id_2
   _item_description.description  "   Pointer to _atom_site.label_comp_id."
   #
   _item.name            "_struct_mon_prot_cis.pdbx_label_comp_id_2"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_struct_mon_prot_cis.pdbx_label_comp_id_2"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_label_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_label_seq_id_2
   _item_description.description  "   Pointer to _atom_site.label_seq_id"
   #
   _item.name            "_struct_mon_prot_cis.pdbx_label_seq_id_2"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_struct_mon_prot_cis.pdbx_label_seq_id_2"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_label_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_PDB_ins_code
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code"
   #
   _item.name            "_struct_mon_prot_cis.pdbx_PDB_ins_code"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_mon_prot_cis.pdbx_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_PDB_ins_code_2
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code"
   #
   _item.name            "_struct_mon_prot_cis.pdbx_PDB_ins_code_2"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_mon_prot_cis.pdbx_PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_label_ins_code_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_PDB_model_num
   _item_description.description  "      Pointer to _atom_site.pdbx_PDB_model_num"
   #
   _item.name            "_struct_mon_prot_cis.pdbx_PDB_model_num"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_struct_mon_prot_cis.pdbx_PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_model_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_omega_angle
   _item_description.description  "         omega torsion angle"
   #
   _item.name            "_struct_mon_prot_cis.pdbx_omega_angle"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_omega_angle"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_mon_prot_cis.pdbx_id
   _item_description.description  "    ordinal index"
   #
   _item.name            "_struct_mon_prot_cis.pdbx_id"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref.pdbx_db_accession
   _item_description.description  "              Accession code assigned by the reference database."
   #
   _item.name            "_struct_ref.pdbx_db_accession"
   _item.category_id     struct_ref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  P07617
   #
   _pdbx_item_description.name         "_struct_ref.pdbx_db_accession"
   _pdbx_item_description.description  "The accession code of the database sequence reference"
   #
   _item_aliases.alias_name  "_struct_ref.rcsb_db_accession"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref.pdbx_db_isoform
   _item_description.description  
;  Database code assigned by the reference database for a sequence isoform.   An isoform sequence is an
   alternative protein sequence that can be generated from the same gene by a single or by a combination of
   biological events such as: alternative promoter usage, alternative splicing, alternative initiation
   and ribosomal frameshifting.
;

   #
   _item.name            "_struct_ref.pdbx_db_isoform"
   _item.category_id     struct_ref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  P29994-6
   #
save_
#
save__struct_ref.pdbx_seq_one_letter_code
   _item_description.description  
;              Database chemical sequence expressed as string of one-letter
               amino acid codes.
;

   #
   _item.name            "_struct_ref.pdbx_seq_one_letter_code"
   _item.category_id     struct_ref
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
A  for alanine or adenine
B  for ambiguous asparagine/aspartic-acid
R  for arginine
N  for asparagine
D  for aspartic-acid
C  for cysteine or cystine or cytosine
Q  for glutamine
E  for glutamic-acid
Z  for ambiguous glutamine/glutamic acid
G  for glycine or guanine
H  for histidine
I  for isoleucine
L  for leucine
K  for lysine
M  for methionine
F  for phenylalanine
P  for proline
S  for serine
T  for threonine or thymine
W  for tryptophan
Y  for tyrosine
V  for valine
U  for uracil
O  for water
X  for other
;

   #
   _item_aliases.alias_name  "_struct_ref.rcsb_seq_one_letter_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref.pdbx_align_begin
   _item_description.description  
;
               Beginning index in the chemical sequence from the
               reference database.
;

   #
   _item.name            "_struct_ref.pdbx_align_begin"
   _item.category_id     struct_ref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_ref.rcsb_align_begin"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref.pdbx_align_end
   _item_description.description  
;
               Ending index in the chemical sequence from the
               reference database.
;

   #
   _item.name            "_struct_ref.pdbx_align_end"
   _item.category_id     struct_ref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     105  
     245  
   #
save_
#
save__struct_ref_seq.pdbx_strand_id
   _item_description.description  "         The PDB strand/chain ID ."
   #
   _item.name            "_struct_ref_seq.pdbx_strand_id"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_aliases.alias_name  "_struct_ref_seq.ndb_chain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_struct_ref_seq.pdbx_strand_id"
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_strand_id"
   #
save_
#
save__struct_ref_seq.pdbx_db_accession
   _item_description.description  "               Accession code of the reference database."
   #
   _item.name            "_struct_ref_seq.pdbx_db_accession"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  P07617
   #
   _item_aliases.alias_name  "_struct_ref_seq.ndb_db_accession"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref_seq.pdbx_db_align_beg_ins_code
   _item_description.description  
;
               Initial insertion code of the sequence segment of the
               reference database.
;

   #
   _item.name            "_struct_ref_seq.pdbx_db_align_beg_ins_code"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_ref_seq.ndb_db_align_beg_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref_seq.pdbx_db_align_end_ins_code
   _item_description.description  
;
               Ending insertion code of the sequence segment of the
               reference database.
;

   #
   _item.name            "_struct_ref_seq.pdbx_db_align_end_ins_code"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_ref_seq.ndb_db_align_end_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref_seq.pdbx_PDB_id_code
   _item_description.description  
;              The PDB code of the structure.
;

   #
   _item.name            "_struct_ref_seq.pdbx_PDB_id_code"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  1BBP
   #
   _item_aliases.alias_name  "_struct_ref_seq.ndb_pdb_id_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref_seq.pdbx_auth_seq_align_beg
   _item_description.description  
;
               Initial position in the PDB sequence segment.
;

   #
   _item.name            "_struct_ref_seq.pdbx_auth_seq_align_beg"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_ref_seq.ndb_auth_seq_align_beg"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_struct_ref_seq.pdbx_auth_seq_align_beg"
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_seq_num"
   #
save_
#
save__struct_ref_seq.pdbx_auth_seq_align_end
   _item_description.description  
;
               Ending position in the PDB sequence segment
;

   #
   _item.name            "_struct_ref_seq.pdbx_auth_seq_align_end"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_ref_seq.ndb_auth_seq_align_end"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_struct_ref_seq.pdbx_auth_seq_align_end"
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_seq_num"
   #
save_
#
save__struct_ref_seq.pdbx_seq_align_beg_ins_code
   _item_description.description  
;
               Initial insertion code of the PDB sequence segment.
;

   #
   _item.name            "_struct_ref_seq.pdbx_seq_align_beg_ins_code"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_ref_seq.ndb_seq_align_beg_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_struct_ref_seq.pdbx_seq_align_beg_ins_code"
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_ins_code"
   #
save_
#
save__struct_ref_seq.pdbx_seq_align_end_ins_code
   _item_description.description  
;
               Ending insertion code of the sequence segment
;

   #
   _item.name            "_struct_ref_seq.pdbx_seq_align_end_ins_code"
   _item.category_id     struct_ref_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_ref_seq.ndb_seq_align_end_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_struct_ref_seq.pdbx_seq_align_end_ins_code"
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_ins_code"
   #
save_
#
save__struct_ref_seq_dif.pdbx_pdb_id_code
   _item_description.description  
;
               The PDB ID code.
;

   #
   _item.name            "_struct_ref_seq_dif.pdbx_pdb_id_code"
   _item.category_id     struct_ref_seq_dif
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  1BBP
   #
   _item_aliases.alias_name  "_struct_ref_seq_dif.ndb_pdb_id_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref_seq_dif.pdbx_pdb_strand_id
   _item_description.description  "              PDB strand/chain id."
   #
   _item.name            "_struct_ref_seq_dif.pdbx_pdb_strand_id"
   _item.category_id     struct_ref_seq_dif
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_aliases.alias_name  "_struct_ref_seq_dif.ndb_pdb_chain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_struct_ref_seq_dif.pdbx_pdb_strand_id"
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_strand_id"
   #
save_
#
save__struct_ref_seq_dif.pdbx_pdb_ins_code
   _item_description.description  
;              Insertion code in PDB sequence
;

   #
   _item.name            "_struct_ref_seq_dif.pdbx_pdb_ins_code"
   _item.category_id     struct_ref_seq_dif
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_ref_seq_dif.ndb_pdb_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_struct_ref_seq_dif.pdbx_pdb_ins_code"
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_ins_code"
   #
save_
#
save__struct_ref_seq_dif.pdbx_auth_seq_num
   _item_description.description  
;              The PDB sequence residue number.
;

   #
   _item.name            "_struct_ref_seq_dif.pdbx_auth_seq_num"
   _item.category_id     struct_ref_seq_dif
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_ref_seq_dif.ndb_auth_seq_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_struct_ref_seq_dif.pdbx_auth_seq_num"
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_seq_num"
   #
   _pdbx_item_description.name         "_struct_ref_seq_dif.pdbx_auth_seq_num"
   _pdbx_item_description.description  "The residue number of a discrepancy between the reported sequence and the selected reference sequence (using the residue numbering scheme from the deposited coordinates)"
   #
save_
#
save__struct_ref_seq_dif.pdbx_seq_db_name
   _item_description.description  
;              Sequence database name.
;

   #
   _item.name            "_struct_ref_seq_dif.pdbx_seq_db_name"
   _item.category_id     struct_ref_seq_dif
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_description.name         "_struct_ref_seq_dif.pdbx_seq_db_name"
   _pdbx_item_description.description  "The name of the database from which the sequence reference is derived"
   #
   _item_examples.case  SWS
   #
   _item_aliases.alias_name  "_struct_ref_seq_dif.ndb_seq_db_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ref_seq_dif.pdbx_seq_db_accession_code
   _item_description.description  "              Sequence database accession number."
   #
   _item.name            "_struct_ref_seq_dif.pdbx_seq_db_accession_code"
   _item.category_id     struct_ref_seq_dif
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  P07617
   #
   _item_aliases.alias_name  "_struct_ref_seq_dif.ndb_seq_db_accession_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_description.name         "_struct_ref_seq_dif.pdbx_seq_db_accession_code"
   _pdbx_item_description.description  "The accession code of the database sequence reference"
   #
save_
#
save__struct_ref_seq_dif.pdbx_seq_db_seq_num
   _item_description.description  
;              Sequence database sequence number.
;

   #
   _item.name            "_struct_ref_seq_dif.pdbx_seq_db_seq_num"
   _item.category_id     struct_ref_seq_dif
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  142
   #
   _item_aliases.alias_name  "_struct_ref_seq_dif.ndb_seq_db_seq_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_range.pdbx_beg_PDB_ins_code
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta sheet range begins.  Insertion code.
;

   #
   _item.name            "_struct_sheet_range.pdbx_beg_PDB_ins_code"
   _item.category_id     struct_sheet_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_range.pdbx_beg_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_sheet_range.ndb_beg_label_ins_code_pdb"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_range.pdbx_end_PDB_ins_code
   _item_description.description  
;              A component of the identifier for the residue at which the
               beta sheet range ends. Insertion code.
;

   #
   _item.name            "_struct_sheet_range.pdbx_end_PDB_ins_code"
   _item.category_id     struct_sheet_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_range.pdbx_end_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_sheet_range.ndb_end_label_ins_code_pdb"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id
   _item_description.description  "              Pointer to _atom_site.auth_comp_id"
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_beg_auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id
   _item_description.description  "           Pointer to _atom_site.auth_asym_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_beg_auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_end_auth_comp_id
   _item_description.description  "           Pointer to _atom_site.auth_comp_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_end_auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_end_auth_asym_id
   _item_description.description  "           Pointer to _atom_site.auth_comp_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_end_auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_beg_label_comp_id
   _item_description.description  "              Pointer to _atom_site.label_comp_id"
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_beg_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_beg_label_asym_id
   _item_description.description  "              Pointer to _atom_site.label_asym_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_beg_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code
   _item_description.description  "  Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_beg_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_end_label_comp_id
   _item_description.description  " Pointer to _atom_site.label_comp_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_end_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_end_label_asym_id
   _item_description.description  " Pointer to _atom_site.label_asym_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_end_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_1_end_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_2_beg_label_comp_id
   _item_description.description  "   Pointer to _atom_site.label_comp_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_2_beg_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_2_beg_label_asym_id
   _item_description.description  "   Pointer to _atom_site.label_asym_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_2_beg_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code
   _item_description.description  "   Pointer to _atom_site.pdbx_PDB_ins_code."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_2_beg_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_2_end_label_comp_id
   _item_description.description  "   Pointer to _atom_site.label_comp_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_2_end_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_2_end_label_asym_id
   _item_description.description  "   Pointer to _atom_site.label_asym_id."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_2_end_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_sheet_hbond.pdbx_range_2_end_label_ins_code
   _item_description.description  "              Place holder for PDB insertion code."
   #
   _item.name            "_struct_sheet_hbond.pdbx_range_2_end_label_ins_code"
   _item.category_id     struct_sheet_hbond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_sheet_hbond.ndb_range_2_end_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_site.pdbx_num_residues
   _item_description.description  "         Number of residues in the site."
   #
   _item.name            "_struct_site.pdbx_num_residues"
   _item.category_id     struct_site
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_struct_site.rcsb_num_residues"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_site_gen.pdbx_auth_ins_code
   _item_description.description  "         PDB insertion code."
   #
   _item.name            "_struct_site_gen.pdbx_auth_ins_code"
   _item.category_id     struct_site_gen
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_site_gen.ndb_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_site_gen.pdbx_num_res
   _item_description.description  "         Number of residues in the site."
   #
   _item.name            "_struct_site_gen.pdbx_num_res"
   _item.category_id     struct_site_gen
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_struct_site_gen.ndb_num_res"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__symmetry.pdbx_full_space_group_name_H-M
   _item_description.description  
;              Used for PDB space group:

               Example: 'C 1 2 1'  (instead of C 2)
                        'P 1 2 1'  (instead of P 2)
                        'P 1 21 1' (instead of P 21)
                        'P 1 1 21' (instead of P 21 -unique C axis)
                        'H 3'      (instead of R 3   -hexagonal)
                        'H 3 2'    (instead of R 3 2 -hexagonal)
;

   #
   _item.name            "_symmetry.pdbx_full_space_group_name_H-M"
   _item.category_id     symmetry
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  
;
  Example: 'C 1 2 1'  (instead of C 2)
           'P 1 2 1'  (instead of P 2)
           'P 1 21 1' (instead of P 21)
           'P 1 1 21' (instead of P 21 -unique C axis)
           'H 3'      (instead of R 3   -hexagonal)
           'H 3 2'    (instead of R 3 2 -hexagonal)
;

   #
   _item_aliases.alias_name  "_symmetry.ndb_full_space_group_name_H-M"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine.pdbx_overall_ESU_R
   _item_description.description  
;              Overall estimated standard uncertainties of positional
               parameters based on R value.
;

   #
   _item.name            "_refine.pdbx_overall_ESU_R"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_refine.rcsb_overall_ESU_R"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_type.code  float
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.pdbx_overall_ESU_R"    0    0  
     "_refine.pdbx_overall_ESU_R"    0  1.2  
     "_refine.pdbx_overall_ESU_R"  1.2  1.2  
   #
save_
#
save__refine.pdbx_overall_ESU_R_Free
   _item_description.description  "             Overall estimated standard uncertainties of positional parameters based on R free value."
   #
   _item.name            "_refine.pdbx_overall_ESU_R_Free"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.pdbx_overall_ESU_R_Free"    0    0  
     "_refine.pdbx_overall_ESU_R_Free"    0  0.7  
     "_refine.pdbx_overall_ESU_R_Free"  0.7  0.7  
   #
   _item_aliases.alias_name  "_refine.rcsb_overall_ESU_R_Free"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_refine_tls
   _category.description     
;              Data items in the REFINE_TLS category record details about
               TLS parameters used in structure refinement. Note that the
               intention is primarily to describe directly refined TLS
               parameters, although other methods of obtaining TLS parameters
               may be covered, see item _pdbx_refine_tls.method
;

   _category.id              pdbx_refine_tls
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_refine_tls.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
     pdbx_group       
   #
save_
#
save__pdbx_refine_tls.id
   _item_description.description  
;              The value of _pdbx_refine_tls.id must uniquely identify a record in
               the PDBX_REFINE_TLS list.
               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_pdbx_refine_tls.id"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_refine_tls_group.refine_tls_id"
   _item_linked.parent_name  "_pdbx_refine_tls.id"
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     A  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _pdbx_refine_tls.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_pdbx_refine_tls.pdbx_refine_id"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_refine_tls.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
   _item_aliases.alias_name  "_ccp4_refine_tls.pdbx_refine_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine_tls.details
   _item_description.description  
;              A description of the TLS group, such as a domain name or a
               chemical group name.
;

   #
   _item.name            "_pdbx_refine_tls.details"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Chain A catalytic domain"  
     "Chain A Tyr 56 side chain"  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.details"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.details"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.method
   _item_description.description  "              The method by which the TLS parameters were obtained."
   #
   _item.name            "_pdbx_refine_tls.method"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     refined  
;                                 TLS parameters refined directly
                                  against crystallographic residual
;
  
     fitted   
;                                 TLS parameters fitted to previously
                                  refined anisotropic displacement
                                  parameters
;
  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.method"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.method"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.origin_x
   _item_description.description  
;              The x coordinate in angstroms of the origin to which the
               TLS parameters are referred, specified according to
               a set of orthogonal Cartesian axes related to the cell axes as
               given in _atom_sites.Cartn_transform_axes.

               If the origin is omitted, it is assumed to be the centre of
               reaction of the group, in which case S must be symmetric
;

   #
   _item.name            "_pdbx_refine_tls.origin_x"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_refine_tls.origin_y"  
     "_pdbx_refine_tls.origin_z"  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.origin_x"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.origin_x"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.origin_y
   _item_description.description  
;              The y coordinate in angstroms of the origin to which the
               TLS parameters are referred, specified according to
               a set of orthogonal Cartesian axes related to the cell axes as
               given in _atom_sites.Cartn_transform_axes.

               If the origin is omitted, it is assumed to be the centre of
               reaction of the group, in which case S must be symmetric
;

   #
   _item.name            "_pdbx_refine_tls.origin_y"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_refine_tls.origin_x"  
     "_pdbx_refine_tls.origin_z"  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.origin_y"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.origin_y"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.origin_z
   _item_description.description  
;              The z coordinate in angstroms of the origin to which the
               TLS parameters are referred, specified according to
               a set of orthogonal Cartesian axes related to the cell axes as
               given in _atom_sites.Cartn_transform_axes.

               If the origin is omitted, it is assumed to be the centre of
               reaction of the group, in which case S must be symmetric
;

   #
   _item.name            "_pdbx_refine_tls.origin_z"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_refine_tls.origin_x"  
     "_pdbx_refine_tls.origin_y"  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.origin_z"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.origin_z"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[1][1]
   _item_description.description  
;             The [1][1] element of the translation tensor T. This should
              be given in the same coordinate frame and units as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.T[1][1]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.T[1][1]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[1][1]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[1][1]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[1][1]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.T[1][1]."
   #
   _item.name            "_pdbx_refine_tls.T[1][1]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.T[1][1]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[1][1]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[1][1]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[1][2]
   _item_description.description  
;             The [1][2] element of the translation tensor T. This should
              be given in the same coordinate frame and units as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.T[1][2]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_pdbx_refine_tls.T[1][2]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_squared
   #
   _item_sub_category.id  matrix
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[1][2]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[1][2]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[1][2]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.T[1][2]."
   #
   _item.name            "_pdbx_refine_tls.T[1][2]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.T[1][2]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[1][2]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[1][2]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[1][3]
   _item_description.description  
;             The [1][3] element of the translation tensor T. This should
              be given in the same coordinate frame and units as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.T[1][3]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.T[1][3]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[1][3]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[1][3]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[1][3]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.T[1][3]."
   #
   _item.name            "_pdbx_refine_tls.T[1][3]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.T[1][3]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[1][3]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[1][3]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[2][2]
   _item_description.description  
;             The [2][2] element of the translation tensor T. This should
              be given in the same coordinate frame and units as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.T[2][2]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.T[2][2]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[2][2]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[2][2]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[2][2]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.T[2][2]."
   #
   _item.name            "_pdbx_refine_tls.T[2][2]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.T[2][2]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[2][2]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[2][2]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[2][3]
   _item_description.description  
;             The [2][3] element of the translation tensor T. This should
              be given in the same coordinate frame and units as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.T[2][3]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.T[2][3]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[2][3]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[2][3]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[2][3]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.T[2][3]."
   #
   _item.name            "_pdbx_refine_tls.T[2][3]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.T[2][3]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[2][3]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[2][3]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[3][3]
   _item_description.description  
;             The [3][3] element of the translation tensor T. This should
              be given in the same coordinate frame and units as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.T[3][3]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.T[3][3]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[3][3]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[3][3]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.T[3][3]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.T[3][3]."
   #
   _item.name            "_pdbx_refine_tls.T[3][3]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.T[3][3]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.T[3][3]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.T[3][3]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[1][1]
   _item_description.description  
;             The [1][1] element of the libration tensor L. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.L[1][1]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.L[1][1]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  degrees_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[1][1]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[1][1]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[1][1]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.L[1][1]."
   #
   _item.name            "_pdbx_refine_tls.L[1][1]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.L[1][1]"
   _item_related.function_code  associated_value
   #
   _item_units.code  degrees_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[1][1]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[1][1]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[1][2]
   _item_description.description  
;             The [1][2] element of the libration tensor L. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.L[1][2]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.L[1][2]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  degrees_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[1][2]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[1][2]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[1][2]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.L[1][2]."
   #
   _item.name            "_pdbx_refine_tls.L[1][2]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.L[1][2]"
   _item_related.function_code  associated_value
   #
   _item_units.code  degrees_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[1][2]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[1][2]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[1][3]
   _item_description.description  
;             The [1][3] element of the libration tensor L. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.L[1][3]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.L[1][3]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  degrees_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[1][3]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[1][3]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[1][3]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.L[1][3]."
   #
   _item.name            "_pdbx_refine_tls.L[1][3]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.L[1][3]"
   _item_related.function_code  associated_value
   #
   _item_units.code  degrees_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[1][3]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[1][3]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[2][2]
   _item_description.description  
;             The [2][2] element of the libration tensor L. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.L[2][2]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.L[2][2]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  degrees_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[2][2]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[2][2]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[2][2]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.L[2][2]."
   #
   _item.name            "_pdbx_refine_tls.L[2][2]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.L[2][2]"
   _item_related.function_code  associated_value
   #
   _item_units.code  degrees_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[2][2]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[2][2]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[2][3]
   _item_description.description  
;             The [2][3] element of the libration tensor L. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.L[2][3]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.L[2][3]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  degrees_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[2][3]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[2][3]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[2][3]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.L[2][3]."
   #
   _item.name            "_pdbx_refine_tls.L[2][3]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.L[2][3]"
   _item_related.function_code  associated_value
   #
   _item_units.code  degrees_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[2][3]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[2][3]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[3][3]
   _item_description.description  
;             The [3][3] element of the libration tensor L. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.
;

   #
   _item.name            "_pdbx_refine_tls.L[3][3]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.L[3][3]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  degrees_squared
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[3][3]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[3][3]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.L[3][3]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.L[3][3]."
   #
   _item.name            "_pdbx_refine_tls.L[3][3]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.L[3][3]"
   _item_related.function_code  associated_value
   #
   _item_units.code  degrees_squared
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.L[3][3]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.L[3][3]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[1][1]
   _item_description.description  
;             The [1][1] element of the screw-rotation tensor S. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.

              The trace of S is indeterminate by crystallography, and should
              be set to zero.
;

   #
   _item.name            "_pdbx_refine_tls.S[1][1]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.S[1][1]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_degrees
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[1][1]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[1][1]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[1][1]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.S[1][1]."
   #
   _item.name            "_pdbx_refine_tls.S[1][1]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.S[1][1]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_degrees
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[1][1]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[1][1]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[1][2]
   _item_description.description  
;             The [1][2] element of the screw-rotation tensor S. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.

               If the origin is omitted, it is assumed to be the centre of
               reaction of the group, in which case S must be symmetric
;

   #
   _item.name            "_pdbx_refine_tls.S[1][2]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.S[1][2]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_degrees
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[1][2]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[1][2]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[1][2]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.S[1][2]."
   #
   _item.name            "_pdbx_refine_tls.S[1][2]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.S[1][2]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_degrees
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[1][2]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[1][2]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[1][3]
   _item_description.description  
;             The [1][3] element of the screw-rotation tensor S. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.

               If the origin is omitted, it is assumed to be the centre of
               reaction of the group, in which case S must be symmetric
;

   #
   _item.name            "_pdbx_refine_tls.S[1][3]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.S[1][3]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_degrees
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[1][3]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[1][3]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[1][3]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.S[1][3]."
   #
   _item.name            "_pdbx_refine_tls.S[1][3]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.S[1][3]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_degrees
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[1][3]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[1][3]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[2][1]
   _item_description.description  
;             The [2][1] element of the screw-rotation tensor S. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.

               If the origin is omitted, it is assumed to be the centre of
               reaction of the group, in which case S must be symmetric
;

   #
   _item.name            "_pdbx_refine_tls.S[2][1]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.S[2][1]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_degrees
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[2][1]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[2][1]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[2][1]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.S[2][1]."
   #
   _item.name            "_pdbx_refine_tls.S[2][1]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.S[2][1]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_degrees
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[2][1]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[2][1]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[2][2]
   _item_description.description  
;             The [2][2] element of the screw-rotation tensor S. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.

              The trace of S is indeterminate by crystallography, and should
              be set to zero.
;

   #
   _item.name            "_pdbx_refine_tls.S[2][2]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.S[2][2]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_degrees
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[2][2]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[2][2]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[2][2]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.S[2][2]."
   #
   _item.name            "_pdbx_refine_tls.S[2][2]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.S[2][2]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_degrees
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[2][2]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[2][2]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[2][3]
   _item_description.description  
;             The [2][3] element of the screw-rotation tensor S. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.

               If the origin is omitted, it is assumed to be the centre of
               reaction of the group, in which case S must be symmetric
;

   #
   _item.name            "_pdbx_refine_tls.S[2][3]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.S[2][3]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_degrees
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[2][3]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[2][3]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[2][3]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.S[2][3]."
   #
   _item.name            "_pdbx_refine_tls.S[2][3]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.S[2][3]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_degrees
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[2][3]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[2][3]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[3][1]
   _item_description.description  
;             The [3][1] element of the screw-rotation tensor S. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.

               If the origin is omitted, it is assumed to be the centre of
               reaction of the group, in which case S must be symmetric
;

   #
   _item.name            "_pdbx_refine_tls.S[3][1]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.S[3][1]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_degrees
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[3][1]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[3][1]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[3][1]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.S[3][1]."
   #
   _item.name            "_pdbx_refine_tls.S[3][1]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.S[3][1]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_degrees
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[3][1]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[3][1]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[3][2]
   _item_description.description  
;             The [3][2] element of the screw-rotation tensor S. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.

               If the origin is omitted, it is assumed to be the centre of
               reaction of the group, in which case S must be symmetric
;

   #
   _item.name            "_pdbx_refine_tls.S[3][2]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.S[3][2]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_degrees
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[3][2]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[3][2]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[3][2]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.S[3][2]."
   #
   _item.name            "_pdbx_refine_tls.S[3][2]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.S[3][2]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_degrees
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[3][2]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[3][2]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[3][3]
   _item_description.description  
;             The [3][3] element of the screw-rotation tensor S. This should
              be given in the same coordinate frame as the
              corresponding anisotropic displacement parameters.

              The trace of S is indeterminate by crystallography, and should
              be set to zero.
;

   #
   _item.name            "_pdbx_refine_tls.S[3][3]"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_related.related_name   "_pdbx_refine_tls.S[3][3]_esd"
   _item_related.function_code  associated_esd
   #
   _item_units.code  angstroms_degrees
   #
   _item_type_conditions.code  esd
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[3][3]"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[3][3]"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls.S[3][3]_esd
   _item_description.description  "              The estimated standard deviation of _pdbx_refine_tls.S[3][3]."
   #
   _item.name            "_pdbx_refine_tls.S[3][3]_esd"
   _item.category_id     pdbx_refine_tls
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_sub_category.id  matrix
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_refine_tls.S[3][3]"
   _item_related.function_code  associated_value
   #
   _item_units.code  angstroms_degrees
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls.S[3][3]_esd"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls.S[3][3]_esd"  cif_ccp4.dic  1.0  
   #
save_
#
save_pdbx_refine_tls_group
   _category.description     
;              Data items in the PDBX_REFINE_TLS_GROUP category record details about
               a fragment of a TLS group.

               Properties of the TLS group are recorded in PDBX_REFINE_TLS
;

   _category.id              pdbx_refine_tls_group
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_refine_tls_group.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     refine_group     
     pdbx_group       
   #
save_
#
save__pdbx_refine_tls_group.id
   _item_description.description  
;              The value of _pdbx_refine_tls_group.id must uniquely identify
               a record in the REFINE_TLS_GROUP list for a particular refinement.
               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_pdbx_refine_tls_group.id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     A  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.pdbx_refine_id
   _item_description.description  
;              This data item uniquely identifies a refinement within an entry.
               _pdbx_refine_tls_group.pdbx_refine_id can be used to distinguish the results
               of joint refinements.
;

   #
   _item.name            "_pdbx_refine_tls_group.pdbx_refine_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_refine_tls_group.pdbx_refine_id"
   _item_linked.parent_name  "_refine.pdbx_refine_id"
   #
   _item_aliases.alias_name  "_ccp4_refine_tls_group.pdbx_refine_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_refine_tls_group.refine_tls_id
   _item_description.description  
;              This data item is a pointer to _pdbx_refine_tls.id in the
               REFINE_TLS category.
;

   #
   _item.name            "_pdbx_refine_tls_group.refine_tls_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.refine_tls_id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.refine_tls_id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.beg_label_asym_id
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range begins.

              This data item is a pointer to _struct_asym.id in the
              STRUCT_ASYM category.
;

   #
   _item.name            "_pdbx_refine_tls_group.beg_label_asym_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_refine_tls_group.beg_label_asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
   loop_
   _item_examples.case
     O    
     2B3  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.beg_label_asym_id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.beg_label_asym_id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.beg_label_seq_id
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range begins.
;

   #
   _item.name            "_pdbx_refine_tls_group.beg_label_seq_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
       1  
     303  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.beg_label_seq_id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.beg_label_seq_id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.beg_auth_asym_id
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range begins.

              This data item is a pointer to _atom_site.auth_asym_id in the
              ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_tls_group.beg_auth_asym_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     O    
     2B3  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.beg_auth_asym_id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.beg_auth_asym_id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.beg_auth_seq_id
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range begins.

              This data item is a pointer to _atom_site.auth_seq_id in the
              ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_tls_group.beg_auth_seq_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1   
     5A  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.beg_auth_seq_id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.beg_auth_seq_id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.beg_PDB_ins_code
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range begins.

              This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
              ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_tls_group.beg_PDB_ins_code"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_refine_tls_group.end_label_asym_id
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range ends.

              This data item is a pointer to _struct_asym.id in the
              STRUCT_ASYM category.
;

   #
   _item.name            "_pdbx_refine_tls_group.end_label_asym_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_refine_tls_group.end_label_asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
   loop_
   _item_examples.case
     O    
     2B3  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.end_label_asym_id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.end_label_asym_id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.end_label_seq_id
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range ends.
;

   #
   _item.name            "_pdbx_refine_tls_group.end_label_seq_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
       1  
     303  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.end_label_seq_id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.end_label_seq_id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.end_auth_asym_id
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range ends.

              This data item is a pointer to _atom_site.auth_asym_id in the
              ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_tls_group.end_auth_asym_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     O    
     2B3  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.end_auth_asym_id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.end_auth_asym_id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.end_auth_seq_id
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range ends.

              This data item is a pointer to _atom_site.auth_seq_id in the
              ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_tls_group.end_auth_seq_id"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1   
     5A  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.end_auth_seq_id"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.end_auth_seq_id"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.end_PDB_ins_code
   _item_description.description  
;             A component of the identifier for the residue at which the
              TLS fragment range ends.

              This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
              ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_tls_group.end_PDB_ins_code"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_refine_tls_group.selection
   _item_description.description  
;              A qualification of the subset of atoms in the specified
               range included in the TLS fragment.
;

   #
   _item.name            "_pdbx_refine_tls_group.selection"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     all  "                                 all atoms in specified range"  
     mnc  "                                 main chain atoms only"  
     sdc  "                                 side chain atoms only"  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.selection"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.selection"  cif_ccp4.dic  1.0  
   #
save_
#
save__pdbx_refine_tls_group.selection_details
   _item_description.description  
;              A text description of subset of atoms included
               included in the TLS fragment.
;

   #
   _item.name            "_pdbx_refine_tls_group.selection_details"
   _item.category_id     pdbx_refine_tls_group
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_ccp4_refine_tls_group.selection_details"  cif_rcsb.dic  1.1  
     "_ccp4_refine_tls_group.selection_details"  cif_ccp4.dic  1.0  
   #
save_
#
save__refine.pdbx_solvent_vdw_probe_radii
   _item_description.description  "           For bulk solvent mask calculation, the value by which the vdw radii of non-ion atoms (like carbon) are increased and used."
   #
   _item.name            "_refine.pdbx_solvent_vdw_probe_radii"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_description.name         "_refine.pdbx_solvent_vdw_probe_radii"
   _pdbx_item_description.description  "Bulk solvent probe van der Waals radii"
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_refine.ccp4_solvent_vdw_probe_radii"  cif_rcsb.dic  1.1  
     "_refine.ccp4_solvent_vdw_probe_radii"  cif_ccp4.dic  1.0  
   #
save_
#
save__refine.pdbx_solvent_ion_probe_radii
   _item_description.description  "             For bulk solvent mask calculation, the amount that the ionic radii of atoms, which can be ions, are increased used."
   #
   _item.name            "_refine.pdbx_solvent_ion_probe_radii"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_description.name         "_refine.pdbx_solvent_ion_probe_radii"
   _pdbx_item_description.description  "Bulk solvent ion probe radii"
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_refine.ccp4_solvent_ion_probe_radii"  cif_rcsb.dic  1.1  
     "_refine.ccp4_solvent_ion_probe_radii"  cif_ccp4.dic  1.0  
   #
save_
#
save__refine.pdbx_solvent_shrinkage_radii
   _item_description.description  "            For bulk solvent mask calculation, amount mask is shrunk after taking away atoms with new radii and a constant value assigned to this new region."
   #
   _item.name            "_refine.pdbx_solvent_shrinkage_radii"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_description.name         "_refine.pdbx_solvent_shrinkage_radii"
   _pdbx_item_description.description  "Bulk solvent shrinkage radii"
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_refine.ccp4_solvent_shrinkage_radii"  cif_rcsb.dic  1.1  
     "_refine.ccp4_solvent_shrinkage_radii"  cif_ccp4.dic  1.0  
   #
save_
#
save_pdbx_contact_author
   _category.description     
;              Data items in the PDBX_CONTACT_AUTHOR category record details
               about the name and address of the author to be contacted
               concerning the contents of this data block.  This category atomizes
               information to a greater degree than the standard AUDIT_CONTACT_AUTHOR
               category.
;

   _category.id              pdbx_contact_author
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_contact_author.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_contact_author.id                1
    _pdbx_contact_author.name_salutation   'Dr.'
    _pdbx_contact_author.name_first        'Paula'
    _pdbx_contact_author.name_last         'Fitzgerald'
    _pdbx_contact_author.name_mi           'M.D.'
    _pdbx_contact_author.address_1         'Department of Biophysical Chemistry'
    _pdbx_contact_author.address_2         'Merck Research Laboratories'
    _pdbx_contact_author.address_3         'P. O. Box 2000, Ry80M203'
    _pdbx_contact_author.city              'Rahway'
    _pdbx_contact_author.state_province    'New Jersey'
    _pdbx_contact_author.postal_code       07065
    _pdbx_contact_author.country           'UNITED STATES'
    _pdbx_contact_author.phone             '908 594 5510'
    _pdbx_contact_author.fax               '908 594 6645'
    _pdbx_contact_author.email             'paula_fitzgerald@merck.com'
    _pdbx_contact_author.role              'principal investigator/group leader'
    _pdbx_contact_author.organization_type 'commercial'
;

   #
   _pdbx_category_conditional_context.context_id   WWPDB_NOT_ACCEPT_GDPR_20210924
   _pdbx_category_conditional_context.action       suppress
   _pdbx_category_conditional_context.category_id  pdbx_contact_author
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_contact_author
   #
save_
#
save__pdbx_contact_author.id
   _item_description.description  "          A unique integer identifier for this author"
   #
   _item.name            "_pdbx_contact_author.id"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  "                            1 2 3"
   #
   loop_
   _item_enumeration.value
      1  
      2  
      3  
      4  
      5  
      6  
      7  
      8  
      9  
     10  
     11  
     12  
     13  
     14  
     15  
     16  
     17  
     18  
     19  
     20  
     21  
     22  
     23  
     24  
     25  
     26  
     27  
     28  
     29  
     30  
   #
   _pdbx_item.name            "_pdbx_contact_author.id"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save__pdbx_contact_author.address_1
   _item_description.description  
;              The mailing address of the author of the data block to whom
               correspondence should be addressed, line 1 of 3.
;

   #
   _item.name            "_pdbx_contact_author.address_1"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "                            610 Taylor Road"
   #
   _pdbx_item.name            "_pdbx_contact_author.address_1"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_examples.name    "_pdbx_contact_author.address_1"
   _pdbx_item_examples.case    "715 Main St."
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.address_1"
   #
save_
#
save__pdbx_contact_author.address_2
   _item_description.description  
;              The mailing address of the author of the data block to whom
               correspondence should be addressed, line 2 of 3.
;

   #
   _item.name            "_pdbx_contact_author.address_2"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "                             Department of Chemistry and Chemical Biology"
   #
   _pdbx_item.name            "_pdbx_contact_author.address_2"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_examples.name    "_pdbx_contact_author.address_2"
   _pdbx_item_examples.case    "Department of Alchemy"
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.address_2"
   #
save_
#
save__pdbx_contact_author.address_3
   _item_description.description  
;              The mailing address of the author of the data block to whom
               correspondence should be addressed, line 3 of 3.
;

   #
   _item.name            "_pdbx_contact_author.address_3"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "                             Busch Campus"
   #
   _pdbx_item.name            "_pdbx_contact_author.address_3"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_examples.name    "_pdbx_contact_author.address_3"
   _pdbx_item_examples.case    "Some institution"
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.address_3"
   #
save_
#
save__pdbx_contact_author.legacy_address
   _item_description.description  
;              The mailing address of the author of the data block to whom
               correspondence should be addressed transfered from
               _audit_contact_author.address
;

   #
   _item.name            "_pdbx_contact_author.legacy_address"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "                             Busch Campus"
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.legacy_address"
   #
save_
#
save__pdbx_contact_author.city
   _item_description.description  
;              The mailing address of the author of the data block to whom
               correspondence should be addressed, city.
;

   #
   _item.name            "_pdbx_contact_author.city"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_contact_author.city"
   _pdbx_item.mandatory_code  no
   #
   _item_examples.case  "                             Piscataway"
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.city"
   #
save_
#
save__pdbx_contact_author.state_province
   _item_description.description  
;              The mailing address of the author of the data block to whom
               correspondence should be addressed, state or province.
;

   #
   _item.name            "_pdbx_contact_author.state_province"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "                             New Jersey"
   #
   _pdbx_item.name            "_pdbx_contact_author.state_province"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.state_province"
   #
save_
#
save__pdbx_contact_author.postal_code
   _item_description.description  
;              The mailing address of the author of the data block to whom
               correspondence should be addressed, zip code.
;

   #
   _item.name            "_pdbx_contact_author.postal_code"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "                             08854"
   #
   _pdbx_item.name            "_pdbx_contact_author.postal_code"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.postal_code"
   #
save_
#
save__pdbx_contact_author.email
   _item_description.description  
;              The electronic mail address of the author of the data block to
               whom correspondence should be addressed, in a form recognisable
               to international networks.
;

   #
   _item.name            "_pdbx_contact_author.email"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_type.name  "_pdbx_contact_author.email"
   _pdbx_item_type.code  deposition_email
   #
   loop_
   _item_examples.case
     name@host.domain.country  
     bm@iucr.ac.uk             
   #
   _pdbx_item.name            "_pdbx_contact_author.email"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_contact_author.email"
   _pdbx_item_description.description  "Enter the e-mail address at which the PDB can reach the contact person. This email address is also used for all correspondence regarding this deposition."
   #
   _pdbx_item_conditional_context.context_id  WWPDB_NOT_PI
   _pdbx_item_conditional_context.action      suppress-row
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.email"
   #
save_
#
save__pdbx_contact_author.fax
   _item_description.description  
;              The facsimile telephone number of the author of the data
               block to whom correspondence should be addressed.

               The recommended style includes the international dialing
               prefix, the area code in parentheses, followed by the
               local number with no spaces.
;

   #
   _item.name            "_pdbx_contact_author.fax"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_contact_author.fax"
   _pdbx_item.mandatory_code  no
   #
   loop_
   _item_examples.case
     "12(34) 947 7334"  
     "732 445 0103"  
   #
   _pdbx_item_description.name         "_pdbx_contact_author.fax"
   _pdbx_item_description.description  "Enter the complete fax number, in any format you prefer. Please include all country and area codes."
   #
   _pdbx_item_examples.name    "_pdbx_contact_author.fax"
   _pdbx_item_examples.case    "01(617) 555-1212"
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.fax"
   #
save_
#
save__pdbx_contact_author.name_first
   _item_description.description  
;              The first name of the author of the data block to whom correspondence
               should be addressed.
;

   #
   _item.name            "_pdbx_contact_author.name_first"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_contact_author.name_first"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _item_examples.case
     Percival  
     Loyd      
     Susan     
   #
   _pdbx_item_description.name         "_pdbx_contact_author.name_first"
   _pdbx_item_description.description  "Enter the first name of the contact person."
   #
   _pdbx_item_examples.name    "_pdbx_contact_author.name_first"
   _pdbx_item_examples.case    Tom
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_conditional_context.context_id  WWPDB_NOT_PI
   _pdbx_item_conditional_context.action      suppress-row
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.name_first"
   #
save_
#
save__pdbx_contact_author.name_last
   _item_description.description  
;              The last name of the author of the data block to whom correspondence
               should be addressed.
;

   #
   _item.name            "_pdbx_contact_author.name_last"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     Samuels  
     Rodgers  
   #
   _pdbx_item.name            "_pdbx_contact_author.name_last"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_contact_author.name_last"
   _pdbx_item_description.description  "Enter the family name also known as the surname or last name of the contact person."
   #
   _pdbx_item_examples.name    "_pdbx_contact_author.name_last"
   _pdbx_item_examples.case    Smith
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_conditional_context.context_id  WWPDB_NOT_PI
   _pdbx_item_conditional_context.action      suppress-row
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.name_last"
   #
save_
#
save__pdbx_contact_author.name_mi
   _item_description.description  
;              The middle initial(s) of the author of the data block to whom correspondence
               should be addressed.
;

   #
   _item.name            "_pdbx_contact_author.name_mi"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     T.    
     M.F.  
   #
   _pdbx_item.name            "_pdbx_contact_author.name_mi"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_pdbx_contact_author.name_mi"
   _pdbx_item_description.description  "Enter the middle name of the contact person if any."
   #
   _pdbx_item_examples.name    "_pdbx_contact_author.name_mi"
   _pdbx_item_examples.case    J.
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_conditional_context.context_id  WWPDB_NOT_PI
   _pdbx_item_conditional_context.action      suppress-row
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.name_mi"
   #
save_
#
save__pdbx_contact_author.name_salutation
   _item_description.description  
;              The salutation of the author of the data block to whom correspondence
               should be addressed.
;

   #
   _item.name            "_pdbx_contact_author.name_salutation"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     Dr.    
     Prof.  
     Mr.    
     Ms.    
     Mrs.   
   #
   loop_
   _item_enumeration.value
     Dr.    
     Prof.  
     Mr.    
     Ms.    
     Mrs.   
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.name_salutation"
   #
save_
#
save__pdbx_contact_author.country
   _item_description.description  
;              The country/region of the author of the data block to whom
               correspondence should be addressed.
;

   #
   _item.name            "_pdbx_contact_author.country"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "UNITED STATES"  
     "UNITED KINGDOM"  
     AUSTRALIA  
   #
   _pdbx_item.name            "_pdbx_contact_author.country"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_contact_author.country"
   _pdbx_item_description.description  "The country/region in which the research was performed"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_contact_author.country"  "United Kingdom"                                .  
     "_pdbx_contact_author.country"  "United States"                                 .  
     "_pdbx_contact_author.country"  Japan                                           .  
     "_pdbx_contact_author.country"  Afghanistan                                     .  
     "_pdbx_contact_author.country"  "Aland Islands"                                 .  
     "_pdbx_contact_author.country"  Albania                                         .  
     "_pdbx_contact_author.country"  Algeria                                         .  
     "_pdbx_contact_author.country"  "American Samoa"                                .  
     "_pdbx_contact_author.country"  Andorra                                         .  
     "_pdbx_contact_author.country"  Angola                                          .  
     "_pdbx_contact_author.country"  Anguilla                                        .  
     "_pdbx_contact_author.country"  Antarctica                                      .  
     "_pdbx_contact_author.country"  "Antigua And Barbuda"                           .  
     "_pdbx_contact_author.country"  Argentina                                       .  
     "_pdbx_contact_author.country"  Armenia                                         .  
     "_pdbx_contact_author.country"  Aruba                                           .  
     "_pdbx_contact_author.country"  Australia                                       .  
     "_pdbx_contact_author.country"  Austria                                         .  
     "_pdbx_contact_author.country"  Azerbaijan                                      .  
     "_pdbx_contact_author.country"  Bahamas                                         .  
     "_pdbx_contact_author.country"  Bahrain                                         .  
     "_pdbx_contact_author.country"  Bangladesh                                      .  
     "_pdbx_contact_author.country"  Barbados                                        .  
     "_pdbx_contact_author.country"  Belarus                                         .  
     "_pdbx_contact_author.country"  Belgium                                         .  
     "_pdbx_contact_author.country"  Belize                                          .  
     "_pdbx_contact_author.country"  Benin                                           .  
     "_pdbx_contact_author.country"  Bermuda                                         .  
     "_pdbx_contact_author.country"  Bhutan                                          .  
     "_pdbx_contact_author.country"  "Bolivia, Plurinational State Of"               .  
     "_pdbx_contact_author.country"  "Bonaire, Sint Eustatius And Saba"              .  
     "_pdbx_contact_author.country"  "Bosnia And Herzegovina"                        .  
     "_pdbx_contact_author.country"  Botswana                                        .  
     "_pdbx_contact_author.country"  "Bouvet Island"                                 .  
     "_pdbx_contact_author.country"  Brazil                                          .  
     "_pdbx_contact_author.country"  "British Indian Ocean Territory"                .  
     "_pdbx_contact_author.country"  "Brunei Darussalam"                             .  
     "_pdbx_contact_author.country"  Bulgaria                                        .  
     "_pdbx_contact_author.country"  "Burkina Faso"                                  .  
     "_pdbx_contact_author.country"  Burundi                                         .  
     "_pdbx_contact_author.country"  Cambodia                                        .  
     "_pdbx_contact_author.country"  Cameroon                                        .  
     "_pdbx_contact_author.country"  Canada                                          .  
     "_pdbx_contact_author.country"  "Cape Verde"                                    .  
     "_pdbx_contact_author.country"  "Cayman Islands"                                .  
     "_pdbx_contact_author.country"  "Central African Republic"                      .  
     "_pdbx_contact_author.country"  Chad                                            .  
     "_pdbx_contact_author.country"  Chile                                           .  
     "_pdbx_contact_author.country"  China                                           .  
     "_pdbx_contact_author.country"  "Christmas Island"                              .  
     "_pdbx_contact_author.country"  "Cocos (Keeling) Islands"                       .  
     "_pdbx_contact_author.country"  Colombia                                        .  
     "_pdbx_contact_author.country"  Comoros                                         .  
     "_pdbx_contact_author.country"  Congo                                           .  
     "_pdbx_contact_author.country"  "Congo, The Democratic Republic Of The"         .  
     "_pdbx_contact_author.country"  "Cook Islands"                                  .  
     "_pdbx_contact_author.country"  "Costa Rica"                                    .  
     "_pdbx_contact_author.country"  "Cote D'Ivoire"                                 .  
     "_pdbx_contact_author.country"  Croatia                                         .  
     "_pdbx_contact_author.country"  Cuba                                            .  
     "_pdbx_contact_author.country"  Curacao                                         .  
     "_pdbx_contact_author.country"  Cyprus                                          .  
     "_pdbx_contact_author.country"  "Czech Republic"                                .  
     "_pdbx_contact_author.country"  Denmark                                         .  
     "_pdbx_contact_author.country"  Djibouti                                        .  
     "_pdbx_contact_author.country"  Dominica                                        .  
     "_pdbx_contact_author.country"  "Dominican Republic"                            .  
     "_pdbx_contact_author.country"  Ecuador                                         .  
     "_pdbx_contact_author.country"  Egypt                                           .  
     "_pdbx_contact_author.country"  "El Salvador"                                   .  
     "_pdbx_contact_author.country"  "Equatorial Guinea"                             .  
     "_pdbx_contact_author.country"  Eritrea                                         .  
     "_pdbx_contact_author.country"  Estonia                                         .  
     "_pdbx_contact_author.country"  Ethiopia                                        .  
     "_pdbx_contact_author.country"  "Falkland Islands (Malvinas)"                   .  
     "_pdbx_contact_author.country"  "Faroe Islands"                                 .  
     "_pdbx_contact_author.country"  Fiji                                            .  
     "_pdbx_contact_author.country"  Finland                                         .  
     "_pdbx_contact_author.country"  France                                          .  
     "_pdbx_contact_author.country"  "French Guiana"                                 .  
     "_pdbx_contact_author.country"  "French Polynesia"                              .  
     "_pdbx_contact_author.country"  "French Southern Territories"                   .  
     "_pdbx_contact_author.country"  Gabon                                           .  
     "_pdbx_contact_author.country"  Gambia                                          .  
     "_pdbx_contact_author.country"  Georgia                                         .  
     "_pdbx_contact_author.country"  Germany                                         .  
     "_pdbx_contact_author.country"  Ghana                                           .  
     "_pdbx_contact_author.country"  Gibraltar                                       .  
     "_pdbx_contact_author.country"  Greece                                          .  
     "_pdbx_contact_author.country"  Greenland                                       .  
     "_pdbx_contact_author.country"  Grenada                                         .  
     "_pdbx_contact_author.country"  Guadeloupe                                      .  
     "_pdbx_contact_author.country"  Guam                                            .  
     "_pdbx_contact_author.country"  Guatemala                                       .  
     "_pdbx_contact_author.country"  Guernsey                                        .  
     "_pdbx_contact_author.country"  Guinea                                          .  
     "_pdbx_contact_author.country"  Guinea-Bissau                                   .  
     "_pdbx_contact_author.country"  Guyana                                          .  
     "_pdbx_contact_author.country"  Haiti                                           .  
     "_pdbx_contact_author.country"  "Heard Island And Mcdonald Islands"             .  
     "_pdbx_contact_author.country"  "Holy See (Vatican City State)"                 .  
     "_pdbx_contact_author.country"  Honduras                                        .  
     "_pdbx_contact_author.country"  "Hong Kong"                                     .  
     "_pdbx_contact_author.country"  Hungary                                         .  
     "_pdbx_contact_author.country"  Iceland                                         .  
     "_pdbx_contact_author.country"  India                                           .  
     "_pdbx_contact_author.country"  Indonesia                                       .  
     "_pdbx_contact_author.country"  "Iran, Islamic Republic Of"                     .  
     "_pdbx_contact_author.country"  Iraq                                            .  
     "_pdbx_contact_author.country"  Ireland                                         .  
     "_pdbx_contact_author.country"  "Isle Of Man"                                   .  
     "_pdbx_contact_author.country"  Israel                                          .  
     "_pdbx_contact_author.country"  Italy                                           .  
     "_pdbx_contact_author.country"  Jamaica                                         .  
     "_pdbx_contact_author.country"  Jersey                                          .  
     "_pdbx_contact_author.country"  Jordan                                          .  
     "_pdbx_contact_author.country"  Kazakhstan                                      .  
     "_pdbx_contact_author.country"  Kenya                                           .  
     "_pdbx_contact_author.country"  Kiribati                                        .  
     "_pdbx_contact_author.country"  "Korea, Democratic People's Republic Of"        .  
     "_pdbx_contact_author.country"  "Korea, Republic Of"                            .  
     "_pdbx_contact_author.country"  Kuwait                                          .  
     "_pdbx_contact_author.country"  Kyrgyzstan                                      .  
     "_pdbx_contact_author.country"  "Lao People's Democratic Republic"              .  
     "_pdbx_contact_author.country"  Latvia                                          .  
     "_pdbx_contact_author.country"  Lebanon                                         .  
     "_pdbx_contact_author.country"  Lesotho                                         .  
     "_pdbx_contact_author.country"  Liberia                                         .  
     "_pdbx_contact_author.country"  Libya                                           .  
     "_pdbx_contact_author.country"  Liechtenstein                                   .  
     "_pdbx_contact_author.country"  Lithuania                                       .  
     "_pdbx_contact_author.country"  Luxembourg                                      .  
     "_pdbx_contact_author.country"  Macao                                           .  
     "_pdbx_contact_author.country"  Macedonia                                       .  
     "_pdbx_contact_author.country"  Madagascar                                      .  
     "_pdbx_contact_author.country"  Malawi                                          .  
     "_pdbx_contact_author.country"  Malaysia                                        .  
     "_pdbx_contact_author.country"  Maldives                                        .  
     "_pdbx_contact_author.country"  Mali                                            .  
     "_pdbx_contact_author.country"  Malta                                           .  
     "_pdbx_contact_author.country"  "Marshall Islands"                              .  
     "_pdbx_contact_author.country"  Martinique                                      .  
     "_pdbx_contact_author.country"  Mauritania                                      .  
     "_pdbx_contact_author.country"  Mauritius                                       .  
     "_pdbx_contact_author.country"  Mayotte                                         .  
     "_pdbx_contact_author.country"  Mexico                                          .  
     "_pdbx_contact_author.country"  "Micronesia, Federated States Of"               .  
     "_pdbx_contact_author.country"  "Moldova, Republic Of"                          .  
     "_pdbx_contact_author.country"  Monaco                                          .  
     "_pdbx_contact_author.country"  Mongolia                                        .  
     "_pdbx_contact_author.country"  Montenegro                                      .  
     "_pdbx_contact_author.country"  Montserrat                                      .  
     "_pdbx_contact_author.country"  Morocco                                         .  
     "_pdbx_contact_author.country"  Mozambique                                      .  
     "_pdbx_contact_author.country"  Myanmar                                         .  
     "_pdbx_contact_author.country"  Namibia                                         .  
     "_pdbx_contact_author.country"  Nauru                                           .  
     "_pdbx_contact_author.country"  Nepal                                           .  
     "_pdbx_contact_author.country"  Netherlands                                     .  
     "_pdbx_contact_author.country"  "New Caledonia"                                 .  
     "_pdbx_contact_author.country"  "New Zealand"                                   .  
     "_pdbx_contact_author.country"  Nicaragua                                       .  
     "_pdbx_contact_author.country"  Niger                                           .  
     "_pdbx_contact_author.country"  Nigeria                                         .  
     "_pdbx_contact_author.country"  Niue                                            .  
     "_pdbx_contact_author.country"  "Norfolk Island"                                .  
     "_pdbx_contact_author.country"  "Northern Mariana Islands"                      .  
     "_pdbx_contact_author.country"  Norway                                          .  
     "_pdbx_contact_author.country"  Oman                                            .  
     "_pdbx_contact_author.country"  Pakistan                                        .  
     "_pdbx_contact_author.country"  Palau                                           .  
     "_pdbx_contact_author.country"  "Palestinian Territory"                         .  
     "_pdbx_contact_author.country"  Panama                                          .  
     "_pdbx_contact_author.country"  "Papua New Guinea"                              .  
     "_pdbx_contact_author.country"  Paraguay                                        .  
     "_pdbx_contact_author.country"  Peru                                            .  
     "_pdbx_contact_author.country"  Philippines                                     .  
     "_pdbx_contact_author.country"  Pitcairn                                        .  
     "_pdbx_contact_author.country"  Poland                                          .  
     "_pdbx_contact_author.country"  Portugal                                        .  
     "_pdbx_contact_author.country"  "Puerto Rico"                                   .  
     "_pdbx_contact_author.country"  Qatar                                           .  
     "_pdbx_contact_author.country"  Reunion                                         .  
     "_pdbx_contact_author.country"  Romania                                         .  
     "_pdbx_contact_author.country"  "Russian Federation"                            .  
     "_pdbx_contact_author.country"  Rwanda                                          .  
     "_pdbx_contact_author.country"  "Saint Barthelemy"                              .  
     "_pdbx_contact_author.country"  "Saint Helena, Ascension And Tristan Da Cunha"  .  
     "_pdbx_contact_author.country"  "Saint Kitts And Nevis"                         .  
     "_pdbx_contact_author.country"  "Saint Lucia"                                   .  
     "_pdbx_contact_author.country"  "Saint Martin (French Part)"                    .  
     "_pdbx_contact_author.country"  "Saint Pierre And Miquelon"                     .  
     "_pdbx_contact_author.country"  "Saint Vincent And The Grenadines"              .  
     "_pdbx_contact_author.country"  Samoa                                           .  
     "_pdbx_contact_author.country"  "San Marino"                                    .  
     "_pdbx_contact_author.country"  "Sao Tome And Principe"                         .  
     "_pdbx_contact_author.country"  "Saudi Arabia"                                  .  
     "_pdbx_contact_author.country"  Senegal                                         .  
     "_pdbx_contact_author.country"  Serbia                                          .  
     "_pdbx_contact_author.country"  Seychelles                                      .  
     "_pdbx_contact_author.country"  "Sierra Leone"                                  .  
     "_pdbx_contact_author.country"  Singapore                                       .  
     "_pdbx_contact_author.country"  "Sint Maarten (Dutch Part)"                     .  
     "_pdbx_contact_author.country"  Slovakia                                        .  
     "_pdbx_contact_author.country"  Slovenia                                        .  
     "_pdbx_contact_author.country"  "Solomon Islands"                               .  
     "_pdbx_contact_author.country"  Somalia                                         .  
     "_pdbx_contact_author.country"  "South Africa"                                  .  
     "_pdbx_contact_author.country"  "South Georgia And The South Sandwich Islands"  .  
     "_pdbx_contact_author.country"  "South Sudan"                                   .  
     "_pdbx_contact_author.country"  Spain                                           .  
     "_pdbx_contact_author.country"  "Sri Lanka"                                     .  
     "_pdbx_contact_author.country"  Sudan                                           .  
     "_pdbx_contact_author.country"  Suriname                                        .  
     "_pdbx_contact_author.country"  "Svalbard And Jan Mayen"                        .  
     "_pdbx_contact_author.country"  Swaziland                                       .  
     "_pdbx_contact_author.country"  Sweden                                          .  
     "_pdbx_contact_author.country"  Switzerland                                     .  
     "_pdbx_contact_author.country"  "Syrian Arab Republic"                          .  
     "_pdbx_contact_author.country"  Taiwan                                          .  
     "_pdbx_contact_author.country"  Tajikistan                                      .  
     "_pdbx_contact_author.country"  "Tanzania, United Republic Of"                  .  
     "_pdbx_contact_author.country"  Thailand                                        .  
     "_pdbx_contact_author.country"  Timor-Leste                                     .  
     "_pdbx_contact_author.country"  Togo                                            .  
     "_pdbx_contact_author.country"  Tokelau                                         .  
     "_pdbx_contact_author.country"  Tonga                                           .  
     "_pdbx_contact_author.country"  "Trinidad And Tobago"                           .  
     "_pdbx_contact_author.country"  Tunisia                                         .  
     "_pdbx_contact_author.country"  Turkey                                          .  
     "_pdbx_contact_author.country"  Turkmenistan                                    .  
     "_pdbx_contact_author.country"  "Turks And Caicos Islands"                      .  
     "_pdbx_contact_author.country"  Tuvalu                                          .  
     "_pdbx_contact_author.country"  Uganda                                          .  
     "_pdbx_contact_author.country"  Ukraine                                         .  
     "_pdbx_contact_author.country"  "United Arab Emirates"                          .  
     "_pdbx_contact_author.country"  "United States Minor Outlying Islands"          .  
     "_pdbx_contact_author.country"  Uruguay                                         .  
     "_pdbx_contact_author.country"  Uzbekistan                                      .  
     "_pdbx_contact_author.country"  Vanuatu                                         .  
     "_pdbx_contact_author.country"  "Venezuela, Bolivarian Republic Of"             .  
     "_pdbx_contact_author.country"  "Viet Nam"                                      .  
     "_pdbx_contact_author.country"  "Virgin Islands, British"                       .  
     "_pdbx_contact_author.country"  "Virgin Islands, U.S."                          .  
     "_pdbx_contact_author.country"  "Wallis And Futuna"                             .  
     "_pdbx_contact_author.country"  "Western Sahara"                                .  
     "_pdbx_contact_author.country"  Yemen                                           .  
     "_pdbx_contact_author.country"  Zambia                                          .  
     "_pdbx_contact_author.country"  Zimbabwe                                        .  
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.country"
   #
save_
#
save__pdbx_contact_author.continent
   _item_description.description  
;              The continent of the author of the data block to whom
               correspondence should be addressed.
;

   #
   _item.name            "_pdbx_contact_author.continent"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_contact_author.continent"
   _pdbx_item.mandatory_code  no
   #
   loop_
   _item_examples.case
     AFRICA  
     ANTARTICA  
     ASIA  
     AUSTRALIA  
     EUROPE  
     "NORTH AMERICA"  
     "SOUTH AMERICA"  
   #
   loop_
   _item_enumeration.value
     AFRICA  
     ANTARTICA  
     ASIA  
     AUSTRALIA  
     EUROPE  
     "NORTH AMERICA"  
     "SOUTH AMERICA"  
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.continent"
   #
save_
#
save__pdbx_contact_author.phone
   _item_description.description  
;              The telephone number of the author of the data block to whom
               correspondence should be addressed.

               The recommended style includes the international dialing
               prefix, the area code in parentheses, followed by the
               local number and any extension number prefixed by 'x',
               with no spaces. The earlier convention of including
               the international dialing prefixes in parentheses is no longer
               recommended.
;

   #
   _item.name            "_pdbx_contact_author.phone"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "12 (34) 947 7330"  
     "947 732 0103 x8320"  
   #
   _pdbx_item_description.name         "_pdbx_contact_author.phone"
   _pdbx_item_description.description  "Enter the complete telephone number, in any format you prefer. Please include all country and area codes."
   #
   _pdbx_item_examples.name    "_pdbx_contact_author.phone"
   _pdbx_item_examples.case    "01(617) 555-1212"
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.phone"
   #
save_
#
save__pdbx_contact_author.role
   _item_description.description  "        The role of this author in the project depositing this data."
   #
   _item.name            "_pdbx_contact_author.role"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "principal investigator/group leader"  
     "responsible scientist"  
     investigator  
   #
   loop_
   _item_enumeration.value
     "principal investigator/group leader"  
     "responsible scientist"  
     investigator  
   #
   _pdbx_item.name            "_pdbx_contact_author.role"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_contact_author.role"
   _pdbx_item_description.description  "Enter the role played by this contact person in this research. The Principal Investigator is the person holding the grant to the research project for which the structure is being deposited. The research grant may be held jointly by more than one person. In such cases add the information about the second Principal Investigator."
   #
   _pdbx_item_conditional_context.context_id  WWPDB_NOT_PI
   _pdbx_item_conditional_context.action      suppress-row
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.country"
   #
save_
#
save__pdbx_contact_author.organization_type
   _item_description.description  "        The organization type to which this author is affiliated."
   #
   _item.name            "_pdbx_contact_author.organization_type"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     academic    
     commercial  
     government  
     other       
   #
   loop_
   _item_enumeration.value
     academic    
     commercial  
     government  
     other       
   #
   _pdbx_item.name            "_pdbx_contact_author.organization_type"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_contact_author.organization_type"
   _pdbx_item_description.description  "Enter the type of organization you belong to: academic, industrial, government or other"
   #
   _pdbx_item_conditional_context.context_id  WWPDB_ALWAYS_SUPPRESS
   _pdbx_item_conditional_context.action      suppress-item
   _pdbx_item_conditional_context.item_name   "_pdbx_contact_author.organization_type"
   #
save_
#
save__struct_ref_seq_dif.pdbx_ordinal
   _item_description.description  "       A synthetic integer primary key for this category."
   #
   _item.name            "_struct_ref_seq_dif.pdbx_ordinal"
   _item.category_id     struct_ref_seq_dif
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_struct_ref_seq_dif.rcsb_ordinal"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_SG_project
   _category.description     
;              Data items in the PDBX_CONTACT_AUTHOR category record details
               about the Structural Genomics Project and name and initials
               for each Center.
;

   _category.id              pdbx_SG_project
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_SG_project.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_SG_project.id                  1
    _pdbx_SG_project.project_name        'PSI, Protein Structure Initiative'
    _pdbx_SG_project.full_name_of_center 'Berkeley Structural Genomics Center'
    _pdbx_SG_project.initial_of_center   BSGC
;

   #
save_
#
save__pdbx_SG_project.id
   _item_description.description  "          A unique integer identifier for this center"
   #
   _item.name            "_pdbx_SG_project.id"
   _item.category_id     pdbx_SG_project
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  "                      1 2 3"
   #
   loop_
   _item_enumeration.value
      1  
      2  
      3  
      4  
      5  
      6  
      7  
      8  
      9  
     10  
   #
save_
#
save__pdbx_SG_project.project_name
   _item_description.description  "          The value identifies the Structural Genomics project."
   #
   _item.name            "_pdbx_SG_project.project_name"
   _item.category_id     pdbx_SG_project
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "PSI, Protein Structure Initiative"
   #
   loop_
   _item_enumeration.value
     PSI:Biology  
     "PSI, Protein Structure Initiative"  
     "NIAID, National Institute of Allergy and Infectious Diseases"  
     "NPPSFA, National Project on Protein Structural and Functional Analyses"  
     "Enzyme Function Initiative"  
   #
   _pdbx_item_description.name         "_pdbx_SG_project.project_name"
   _pdbx_item_description.description  "This specific Structural Genomics project name"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_SG_project.project_name"  "Enzyme Function Initiative"                                              .  
     "_pdbx_SG_project.project_name"  "NIAID, National Institute of Allergy and Infectious Diseases"            .  
     "_pdbx_SG_project.project_name"  "NPPSFA, National Project on Protein Structural and Functional Analyses"  .  
     "_pdbx_SG_project.project_name"  "PSI, Protein Structure Initiative"                                       .  
     "_pdbx_SG_project.project_name"  PSI:Biology                                                               .  
   #
save_
#
save__pdbx_SG_project.full_name_of_center
   _item_description.description  "          The value identifies the full name of center."
   #
   _item.name            "_pdbx_SG_project.full_name_of_center"
   _item.category_id     pdbx_SG_project
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Midwest Center for Structural Genomics"
   #
   _pdbx_item_description.name         "_pdbx_SG_project.full_name_of_center"
   _pdbx_item_description.description  "The full name of Structural Genomics center"
   #
   loop_
   _item_enumeration.detail
   _item_enumeration.value
     ATCG3D        "Accelerated Technologies Center for Gene to 3D Structure"  
     BIGS          "Bacterial targets at IGS-CNRS, France"  
     BSGC          "Berkeley Structural Genomics Center"  
     BSGI          "Montreal-Kingston Bacterial Structural Genomics Initiative"  
     CEBS          "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes"  
     CELLMAT       "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions"  
     CESG          "Center for Eukaryotic Structural Genomics"  
     CHSAM         "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors"  
     CHTSB         "Center for High-Throughput Structural Biology"  
     CSBID         "Center for Structural Biology of Infectious Diseases"  
     CSGID         "Center for Structural Genomics of Infectious Diseases"  
     CSMP          "Center for Structures of Membrane Proteins"  
     GPCR          "GPCR Network"  
     IFN           "Atoms-to-Animals: The Immune Function Network"  
     ISFI          "Integrated Center for Structure and Function Innovation"  
     ISPC          "Israel Structural Proteomics Center"  
     JCSG          "Joint Center for Structural Genomics"  
     MCMR          "Midwest Center for Macromolecular Research"  
     MCSG          "Midwest Center for Structural Genomics"  
     MPID          "Center for Membrane Proteins of Infectious Diseases"  
     MPP           "Mitochondrial Protein Partnership"  
     MPSBC         "Membrane Protein Structural Biology Consortium"  
     MPSbyNMR      "Membrane Protein Structures by Solution NMR"  
     MSGP          "Marseilles Structural Genomics Program @ AFMB"  
     MSGPP         "Medical Structural Genomics of Pathogenic Protozoa"  
     MTBI          "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors"  
     NatPro        "Enzyme Discovery for Natural Product Biosynthesis"  
     NPCXstals     "Nucleocytoplasmic Transport: a Target for Cellular Control"  
     NYCOMPS       "New York Consortium on Membrane Protein Structure"  
     NYSGRC        "New York Structural Genomics Research Consortium"  
     NYSGXRC       "New York SGX Research Center for Structural Genomics"  
     NYSGXRC       "New York Structural GenomiX Research Consortium"  
     NESG          "Northeast Structural Genomics Consortium"  
     NHRs          "Partnership for Nuclear Receptor Signaling Code Biology"  
     OCSP          "Ontario Centre for Structural Proteomics"  
     OPPF          "Oxford Protein Production Facility"  
     PCSEP         "Program for the Characterization of Secreted Effector Proteins"  
     PSF           "Protein Structure Factory"  
     RSGI          "RIKEN Structural Genomics/Proteomics Initiative"  
     S2F           "Structure 2 Function Project"  
     SASTAD        "South Africa Structural Targets Annotation Database"  
     SECSG         "Southeast Collaboratory for Structural Genomics"  
     SGC           "Structural Genomics Consortium"  
     SGCGES        "Structural Genomics Consortium for Research on Gene Expression"  
     SGPP          "Structural Genomics of Pathogenic Protozoa Consortium"  
     SPINE         "Structural Proteomics in Europe"  
     SPINE-2       "Structural Proteomics in Europe 2"  
     SSGCID        "Seattle Structural Genomics Center for Infectious Disease"  
     SSPF          "Scottish Structural Proteomics Facility"  
     STEMCELL      "Partnership for Stem Cell Biology"  
     TBSGC         "TB Structural Genomics Consortium"  
     TCELL         "Partnership for T-Cell Biology"  
     TEMIMPS       "Transcontinental EM Initiative for Membrane Protein Structure"  
     TJMP          "Structure-Function Studies of Tight Junction Membrane Proteins"  
     TMPC          "Transmembrane Protein Center"  
     TransportPDB  "Center for the X-ray Structure Determination of Human Transporters"  
     UC4CDI        "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes"  
     XMTB          "Mycobacterium Tuberculosis Structural Proteomics Project"  
     YSG           "Paris-Sud Yeast Structural Genomics"  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_SG_project.full_name_of_center"  "Accelerated Technologies Center for Gene to 3D Structure"                         .  
     "_pdbx_SG_project.full_name_of_center"  "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions"          .  
     "_pdbx_SG_project.full_name_of_center"  "Atoms-to-Animals: The Immune Function Network"                                    .  
     "_pdbx_SG_project.full_name_of_center"  "Bacterial targets at IGS-CNRS, France"                                            .  
     "_pdbx_SG_project.full_name_of_center"  "Berkeley Structural Genomics Center"                                              .  
     "_pdbx_SG_project.full_name_of_center"  "Center for Eukaryotic Structural Genomics"                                        .  
     "_pdbx_SG_project.full_name_of_center"  "Center for High-Throughput Structural Biology"                                    .  
     "_pdbx_SG_project.full_name_of_center"  "Center for Membrane Proteins of Infectious Diseases"                              .  
     "_pdbx_SG_project.full_name_of_center"  "Center for Structural Biology of Infectious Diseases"                             .  
     "_pdbx_SG_project.full_name_of_center"  "Center for Structural Genomics of Infectious Diseases"                            .  
     "_pdbx_SG_project.full_name_of_center"  "Center for Structures of Membrane Proteins"                                       .  
     "_pdbx_SG_project.full_name_of_center"  "Center for the X-ray Structure Determination of Human Transporters"               .  
     "_pdbx_SG_project.full_name_of_center"  "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes"                       .  
     "_pdbx_SG_project.full_name_of_center"  "Enzyme Discovery for Natural Product Biosynthesis"                                .  
     "_pdbx_SG_project.full_name_of_center"  "GPCR Network"                                                                     .  
     "_pdbx_SG_project.full_name_of_center"  "Integrated Center for Structure and Function Innovation"                          .  
     "_pdbx_SG_project.full_name_of_center"  "Israel Structural Proteomics Center"                                              .  
     "_pdbx_SG_project.full_name_of_center"  "Joint Center for Structural Genomics"                                             .  
     "_pdbx_SG_project.full_name_of_center"  "Marseilles Structural Genomics Program @ AFMB"                                    .  
     "_pdbx_SG_project.full_name_of_center"  "Medical Structural Genomics of Pathogenic Protozoa"                               .  
     "_pdbx_SG_project.full_name_of_center"  "Membrane Protein Structural Biology Consortium"                                   .  
     "_pdbx_SG_project.full_name_of_center"  "Membrane Protein Structures by Solution NMR"                                      .  
     "_pdbx_SG_project.full_name_of_center"  "Midwest Center for Macromolecular Research"                                       .  
     "_pdbx_SG_project.full_name_of_center"  "Midwest Center for Structural Genomics"                                           .  
     "_pdbx_SG_project.full_name_of_center"  "Mitochondrial Protein Partnership"                                                .  
     "_pdbx_SG_project.full_name_of_center"  "Montreal-Kingston Bacterial Structural Genomics Initiative"                       .  
     "_pdbx_SG_project.full_name_of_center"  "Mycobacterium Tuberculosis Structural Proteomics Project"                         .  
     "_pdbx_SG_project.full_name_of_center"  "New York Consortium on Membrane Protein Structure"                                .  
     "_pdbx_SG_project.full_name_of_center"  "New York SGX Research Center for Structural Genomics"                             .  
     "_pdbx_SG_project.full_name_of_center"  "New York Structural GenomiX Research Consortium"                                  .  
     "_pdbx_SG_project.full_name_of_center"  "New York Structural Genomics Research Consortium"                                 .  
     "_pdbx_SG_project.full_name_of_center"  "Northeast Structural Genomics Consortium"                                         .  
     "_pdbx_SG_project.full_name_of_center"  "Nucleocytoplasmic Transport: a Target for Cellular Control"                       .  
     "_pdbx_SG_project.full_name_of_center"  "Ontario Centre for Structural Proteomics"                                         .  
     "_pdbx_SG_project.full_name_of_center"  "Oxford Protein Production Facility"                                               .  
     "_pdbx_SG_project.full_name_of_center"  "Paris-Sud Yeast Structural Genomics"                                              .  
     "_pdbx_SG_project.full_name_of_center"  "Partnership for Nuclear Receptor Signaling Code Biology"                          .  
     "_pdbx_SG_project.full_name_of_center"  "Partnership for Stem Cell Biology"                                                .  
     "_pdbx_SG_project.full_name_of_center"  "Partnership for T-Cell Biology"                                                   .  
     "_pdbx_SG_project.full_name_of_center"  "Program for the Characterization of Secreted Effector Proteins"                   .  
     "_pdbx_SG_project.full_name_of_center"  "Protein Structure Factory"                                                        .  
     "_pdbx_SG_project.full_name_of_center"  "RIKEN Structural Genomics/Proteomics Initiative"                                  .  
     "_pdbx_SG_project.full_name_of_center"  "Scottish Structural Proteomics Facility"                                          .  
     "_pdbx_SG_project.full_name_of_center"  "Seattle Structural Genomics Center for Infectious Disease"                        .  
     "_pdbx_SG_project.full_name_of_center"  "South Africa Structural Targets Annotation Database"                              .  
     "_pdbx_SG_project.full_name_of_center"  "Southeast Collaboratory for Structural Genomics"                                  .  
     "_pdbx_SG_project.full_name_of_center"  "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes"  .  
     "_pdbx_SG_project.full_name_of_center"  "Structural Genomics Consortium"                                                   .  
     "_pdbx_SG_project.full_name_of_center"  "Structural Genomics Consortium for Research on Gene Expression"                   .  
     "_pdbx_SG_project.full_name_of_center"  "Structural Genomics of Pathogenic Protozoa Consortium"                            .  
     "_pdbx_SG_project.full_name_of_center"  "Structural Proteomics in Europe"                                                  .  
     "_pdbx_SG_project.full_name_of_center"  "Structural Proteomics in Europe 2"                                                .  
     "_pdbx_SG_project.full_name_of_center"  "Structure 2 Function Project"                                                     .  
     "_pdbx_SG_project.full_name_of_center"  "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors"             .  
     "_pdbx_SG_project.full_name_of_center"  "Structure-Function Studies of Tight Junction Membrane Proteins"                   .  
     "_pdbx_SG_project.full_name_of_center"  "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors"     .  
     "_pdbx_SG_project.full_name_of_center"  "TB Structural Genomics Consortium"                                                .  
     "_pdbx_SG_project.full_name_of_center"  "Transcontinental EM Initiative for Membrane Protein Structure"                    .  
     "_pdbx_SG_project.full_name_of_center"  "Transmembrane Protein Center"                                                     .  
   #
save_
#
save__pdbx_SG_project.initial_of_center
   _item_description.description  "          The value identifies the full name of center."
   #
   _item.name            "_pdbx_SG_project.initial_of_center"
   _item.category_id     pdbx_SG_project
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  JCSG
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     ATCG3D        "Accelerated Technologies Center for Gene to 3D Structure"  
     BIGS          "Bacterial targets at IGS-CNRS, France"  
     BSGC          "Berkeley Structural Genomics Center"  
     BSGI          "Montreal-Kingston Bacterial Structural Genomics Initiative"  
     CEBS          "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes"  
     CELLMAT       "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions"  
     CESG          "Center for Eukaryotic Structural Genomics"  
     CHSAM         "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors"  
     CHTSB         "Center for High-Throughput Structural Biology"  
     CSBID         "Center for Structural Biology of Infectious Diseases"  
     CSGID         "Center for Structural Genomics of Infectious Diseases"  
     CSMP          "Center for Structures of Membrane Proteins"  
     GPCR          "GPCR Network"  
     IFN           "Atoms-to-Animals: The Immune Function Network"  
     ISFI          "Integrated Center for Structure and Function Innovation"  
     ISPC          "Israel Structural Proteomics Center"  
     JCSG          "Joint Center for Structural Genomics"  
     MCMR          "Midwest Center for Macromolecular Research"  
     MCSG          "Midwest Center for Structural Genomics"  
     MPID          "Center for Membrane Proteins of Infectious Diseases"  
     MPP           "Mitochondrial Protein Partnership"  
     MPSBC         "Membrane Protein Structural Biology Consortium"  
     MPSbyNMR      "Membrane Protein Structures by Solution NMR"  
     MSGP          "Marseilles Structural Genomics Program @ AFMB"  
     MSGPP         "Medical Structural Genomics of Pathogenic Protozoa"  
     MTBI          "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors"  
     NatPro        "Enzyme Discovery for Natural Product Biosynthesis"  
     NHRs          "Partnership for Nuclear Receptor Signaling Code Biology"  
     NPCXstals     "Nucleocytoplasmic Transport: a Target for Cellular Control"  
     NYCOMPS       "New York Consortium on Membrane Protein Structure"  
     NYSGRC        "New York Structural Genomics Research Consortium"  
     NYSGXRC       "New York SGX Research Center for Structural Genomics"  
     NYSGXRC       "New York Structural GenomiX Research Consortium"  
     NESG          "Northeast Structural Genomics Consortium"  
     OCSP          "Ontario Centre for Structural Proteomics"  
     OPPF          "Oxford Protein Production Facility"  
     PCSEP         "Program for the Characterization of Secreted Effector Proteins"  
     PSF           "Protein Structure Factory"  
     RSGI          "RIKEN Structural Genomics/Proteomics Initiative"  
     S2F           "Structure 2 Function Project"  
     SASTAD        "South Africa Structural Targets Annotation Database"  
     SECSG         "Southeast Collaboratory for Structural Genomics"  
     SGC           "Structural Genomics Consortium"  
     SGCGES        "Structural Genomics Consortium for Research on Gene Expression"  
     SGPP          "Structural Genomics of Pathogenic Protozoa Consortium"  
     SPINE         "Structural Proteomics in Europe"  
     SPINE-2       "Structural Proteomics in Europe 2"  
     SSGCID        "Seattle Structural Genomics Center for Infectious Disease"  
     SSPF          "Scottish Structural Proteomics Facility"  
     STEMCELL      "Partnership for Stem Cell Biology"  
     TBSGC         "TB Structural Genomics Consortium"  
     TCELL         "Partnership for T-Cell Biology"  
     TEMIMPS       "Transcontinental EM Initiative for Membrane Protein Structure"  
     TJMP          "Structure-Function Studies of Tight Junction Membrane Proteins"  
     TMPC          "Transmembrane Protein Center"  
     TransportPDB  "Center for the X-ray Structure Determination of Human Transporters"  
     UC4CDI        "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes"  
     XMTB          "Mycobacterium Tuberculosis Structural Proteomics Project"  
     YSG           "Paris-Sud Yeast Structural Genomics"  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_SG_project.initial_of_center"  ATCG3D        .  
     "_pdbx_SG_project.initial_of_center"  BIGS          .  
     "_pdbx_SG_project.initial_of_center"  BSGC          .  
     "_pdbx_SG_project.initial_of_center"  BSGI          .  
     "_pdbx_SG_project.initial_of_center"  CEBS          .  
     "_pdbx_SG_project.initial_of_center"  CELLMAT       .  
     "_pdbx_SG_project.initial_of_center"  CESG          .  
     "_pdbx_SG_project.initial_of_center"  CHSAM         .  
     "_pdbx_SG_project.initial_of_center"  CHTSB         .  
     "_pdbx_SG_project.initial_of_center"  CSBID         .  
     "_pdbx_SG_project.initial_of_center"  CSGID         .  
     "_pdbx_SG_project.initial_of_center"  CSMP          .  
     "_pdbx_SG_project.initial_of_center"  GPCR          .  
     "_pdbx_SG_project.initial_of_center"  IFN           .  
     "_pdbx_SG_project.initial_of_center"  ISFI          .  
     "_pdbx_SG_project.initial_of_center"  ISPC          .  
     "_pdbx_SG_project.initial_of_center"  JCSG          .  
     "_pdbx_SG_project.initial_of_center"  MCMR          .  
     "_pdbx_SG_project.initial_of_center"  MCSG          .  
     "_pdbx_SG_project.initial_of_center"  MPID          .  
     "_pdbx_SG_project.initial_of_center"  MPP           .  
     "_pdbx_SG_project.initial_of_center"  MPSBC         .  
     "_pdbx_SG_project.initial_of_center"  MPSbyNMR      .  
     "_pdbx_SG_project.initial_of_center"  MSGP          .  
     "_pdbx_SG_project.initial_of_center"  MSGPP         .  
     "_pdbx_SG_project.initial_of_center"  MTBI          .  
     "_pdbx_SG_project.initial_of_center"  NESG          .  
     "_pdbx_SG_project.initial_of_center"  NHRs          .  
     "_pdbx_SG_project.initial_of_center"  NPCXstals     .  
     "_pdbx_SG_project.initial_of_center"  NYCOMPS       .  
     "_pdbx_SG_project.initial_of_center"  NYSGRC        .  
     "_pdbx_SG_project.initial_of_center"  NYSGXRC       .  
     "_pdbx_SG_project.initial_of_center"  NatPro        .  
     "_pdbx_SG_project.initial_of_center"  OCSP          .  
     "_pdbx_SG_project.initial_of_center"  OPPF          .  
     "_pdbx_SG_project.initial_of_center"  PCSEP         .  
     "_pdbx_SG_project.initial_of_center"  PSF           .  
     "_pdbx_SG_project.initial_of_center"  RSGI          .  
     "_pdbx_SG_project.initial_of_center"  S2F           .  
     "_pdbx_SG_project.initial_of_center"  SASTAD        .  
     "_pdbx_SG_project.initial_of_center"  SECSG         .  
     "_pdbx_SG_project.initial_of_center"  SGC           .  
     "_pdbx_SG_project.initial_of_center"  SGCGES        .  
     "_pdbx_SG_project.initial_of_center"  SGPP          .  
     "_pdbx_SG_project.initial_of_center"  SPINE         .  
     "_pdbx_SG_project.initial_of_center"  SPINE-2       .  
     "_pdbx_SG_project.initial_of_center"  SSGCID        .  
     "_pdbx_SG_project.initial_of_center"  SSPF          .  
     "_pdbx_SG_project.initial_of_center"  STEMCELL      .  
     "_pdbx_SG_project.initial_of_center"  TBSGC         .  
     "_pdbx_SG_project.initial_of_center"  TCELL         .  
     "_pdbx_SG_project.initial_of_center"  TEMIMPS       .  
     "_pdbx_SG_project.initial_of_center"  TJMP          .  
     "_pdbx_SG_project.initial_of_center"  TMPC          .  
     "_pdbx_SG_project.initial_of_center"  TransportPDB  .  
     "_pdbx_SG_project.initial_of_center"  UC4CDI        .  
     "_pdbx_SG_project.initial_of_center"  XMTB          .  
     "_pdbx_SG_project.initial_of_center"  YSG           .  
   #
save_
#
save_pdbx_atom_site_aniso_tls
   _category.description     
;              Data items in the PDBX_ATOM_SITE_ANISO_TLS category record details
               about the TLS contribution to anisotropic displacement parameters.
;

   _category.id              pdbx_atom_site_aniso_tls
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_atom_site_aniso_tls.id"  
     "_pdbx_atom_site_aniso_tls.tls_group_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    loop_
    _pdbx_atom_site_aniso_tls.id
    _pdbx_atom_site_aniso_tls.type_symbol
    _pdbx_atom_site_aniso_tls.auth_atom_id
    _pdbx_atom_site_aniso_tls.auth_comp_id
    _pdbx_atom_site_aniso_tls.auth_asym_id
    _pdbx_atom_site_aniso_tls.auth_seq_id
    _pdbx_atom_site_aniso_tls.U_tls[1][1]
    _pdbx_atom_site_aniso_tls.U_tls[2][2]
    _pdbx_atom_site_aniso_tls.U_tls[3][3]
    _pdbx_atom_site_aniso_tls.U_tls[1][2]
    _pdbx_atom_site_aniso_tls.U_tls[1][3]
    _pdbx_atom_site_aniso_tls.U_tls[2][3]
    _pdbx_atom_site_aniso_tls.tls_group_id
    1  C CB  SER A   8     2541   2835   3175    676   -827    341  1
    2  O OG  SER A   8     3708   3876   4181    633   -724    342  1
    3  C C   SER A   8     7054   7457   7553    619   -966    344  1
    4  O O   SER A   8     6837   7210   7184    567   -974    341  1
    5  N N   SER A   8     5792   6180   6271    538   -778    290  1
    6  C CA  SER A   8     8440   8771   8935    616   -861    331  1
    # ----   abbreviated  ----
;

   #
save_
#
save__pdbx_atom_site_aniso_tls.id
   _item_description.description  
;              This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.id"
   _item_linked.parent_name  "_atom_site.id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.type_symbol
   _item_description.description  
;              This data item is a pointer to _atom_type.symbol in the
               ATOM_TYPE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.type_symbol"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.type_symbol"
   _item_linked.parent_name  "_atom_site.type_symbol"
   #
save_
#
save__pdbx_atom_site_aniso_tls.tls_group_id
   _item_description.description  
;              This data item identifies the TLS group membership for
               this atom.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.tls_group_id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.tls_group_id"
   _item_linked.parent_name  "_pdbx_refine_tls.id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.auth_comp_id
   _item_description.description  
;
    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.auth_comp_id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.auth_seq_id
   _item_description.description  
;   This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.auth_seq_id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.auth_atom_id
   _item_description.description  
;   This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.auth_atom_id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.auth_asym_id
   _item_description.description  
;   This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.auth_asym_id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.PDB_ins_code
   _item_description.description  
;   This data item is a pointer to _atom_site.pdbx_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.PDB_ins_code"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_atom_site_aniso_tls.label_alt_id
   _item_description.description  
;   This data item is a pointer to _atom_sites_alt.id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.label_alt_id"
   _item.mandatory_code  yes
   _item.category_id     pdbx_atom_site_aniso_tls
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.label_alt_id"
   _item_linked.parent_name  "_atom_sites_alt.id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.label_asym_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.label_asym_id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.label_atom_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.label_atom_id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.label_comp_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.label_comp_id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.label_seq_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.label_seq_id"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_atom_site_aniso_tls.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_atom_site_aniso_tls.U_tls[1][1]
   _item_description.description  
;              The [1][1] element of the TLS contribution to the atomic
               displacement matrix U.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.U_tls[1][1]"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__pdbx_atom_site_aniso_tls.U_tls[2][2]
   _item_description.description  
;              The [2][2] element of the TLS contribution to the atomic
               displacement matrix U.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.U_tls[2][2]"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__pdbx_atom_site_aniso_tls.U_tls[3][3]
   _item_description.description  
;              The [3][3] element of the TLS contribution to the atomic
               displacement matrix U.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.U_tls[3][3]"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__pdbx_atom_site_aniso_tls.U_tls[1][2]
   _item_description.description  
;              The [1][2] element of the TLS contribution to the atomic
               displacement matrix U.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.U_tls[1][2]"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__pdbx_atom_site_aniso_tls.U_tls[1][3]
   _item_description.description  
;              The [1][3] element of the TLS contribution to the atomic
               displacement matrix U.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.U_tls[1][3]"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__pdbx_atom_site_aniso_tls.U_tls[2][3]
   _item_description.description  
;              The [2][3] element of the TLS contribution to the atomic
               displacement matrix U.

               The unique elements of the real symmetric matrix are
               entered by row.
;

   #
   _item.name            "_pdbx_atom_site_aniso_tls.U_tls[2][3]"
   _item.category_id     pdbx_atom_site_aniso_tls
   _item.mandatory_code  yes
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save_pdbx_nmr_details
   _category.description     
;
Experimental details of the NMR study that have not been
described elsewhere in this deposition.
;

   _category.id              pdbx_nmr_details
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_details.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
save_
#
save__pdbx_nmr_details.entry_id
   _item_description.description  "  The entry ID for the structure determination."
   #
   _item.name            "_pdbx_nmr_details.entry_id"
   _item.category_id     pdbx_nmr_details
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nmr_details.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_nmr_details.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_details.text
   _item_description.description  "   Additional details describing the NMR experiment."
   #
   _item.name            "_pdbx_nmr_details.text"
   _item.category_id     pdbx_nmr_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     
;
 This structure was determined using standard 2D homonuclear techniques.
;
  
     
;
 The structure was determined using triple-resonance NMR spectroscopy.
;
  
   #
   _item_aliases.alias_name  "_rcsb_nmr_details.text"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_sample_details
   _category.description     
;
Complete description of each NMR sample, including the solvent
system used.
;

   _category.id              pdbx_nmr_sample_details
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_sample_details.solution_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  
;
This example was taken from the study of MCP-1 which is a dimer under the
conditions studied.  Three solutions with different isotope compositions were
studied.
;

   _category_examples.case    
;
 loop_
 _pdbx_nmr_sample_details.solution_id
 _pdbx_nmr_sample_details.solvent_system
 _pdbx_nmr_sample_details.contents
 1 MCP-1 '2 mM U-15N,13C, H2O 90 %, D2O 10 %'
 2 MCP-1 '1 mM U-50% 15N, MCP-1 1 mM U-50% 13C, H2O 90 %, D2O 10 %'
 3 MCP-1 '2 mM U-15N, H2O 90 %, D2O 10 %'
;

   #
save_
#
save__pdbx_nmr_sample_details.solution_id
   _item_description.description  
;
The name (number) of the sample.
;

   #
   _item.name            "_pdbx_nmr_sample_details.solution_id"
   _item.category_id     pdbx_nmr_sample_details
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _pdbx_item.name            "_pdbx_nmr_sample_details.solution_id"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_sample_details.solution_id"
   _pdbx_item_description.description  "The number that uniquely identifies this sample from the others listed in the entry."
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_rcsb_nmr_sample_details.solution_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_sample_details.contents
   _item_description.description  
;
A complete description of each NMR sample. Include the concentration
and concentration units for each component (include buffers, etc.). For each
component describe the isotopic composition, including the % labeling level,
if known.

For example:
1. Uniform (random) labeling with 15N: U-15N
2. Uniform (random) labeling with 13C, 15N at known labeling
   levels: U-95% 13C;U-98% 15N
3. Residue selective labeling: U-95% 15N-Thymine
4. Site specific labeling: 95% 13C-Ala18,
5. Natural abundance labeling in an otherwise uniformly labeled
   biomolecule is designated by NA: U-13C; NA-K,H
;

   #
   _item.name            "_pdbx_nmr_sample_details.contents"
   _item.category_id     pdbx_nmr_sample_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
2mM Ribonuclease  U-15N,13C; 50mM phosphate buffer NA; 90% H2O, 10% D2O
;

   #
   _item_aliases.alias_name  "_rcsb_nmr_sample_details.contents"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_sample_details.solvent_system
   _item_description.description  
;
The solvent system used for this sample.
;

   #
   _item.name            "_pdbx_nmr_sample_details.solvent_system"
   _item.category_id     pdbx_nmr_sample_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item.name            "_pdbx_nmr_sample_details.solvent_system"
   _pdbx_item.mandatory_code  yes
   #
   _item_examples.case  
;
90% H2O, 10% D2O
;

   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_sample_details.solvent_system"  "90% H2O/10% D2O"         .  
     "_pdbx_nmr_sample_details.solvent_system"  "93% H2O/7% D2O"          .  
     "_pdbx_nmr_sample_details.solvent_system"  "95% H2O/5% D2O"          .  
     "_pdbx_nmr_sample_details.solvent_system"  "50% H2O/50% D2O"         .  
     "_pdbx_nmr_sample_details.solvent_system"  "100% D2O"                .  
     "_pdbx_nmr_sample_details.solvent_system"  acetone                   .  
     "_pdbx_nmr_sample_details.solvent_system"  chloroform                .  
     "_pdbx_nmr_sample_details.solvent_system"  DMSO                      .  
     "_pdbx_nmr_sample_details.solvent_system"  ethanol/water             .  
     "_pdbx_nmr_sample_details.solvent_system"  methanol                  .  
     "_pdbx_nmr_sample_details.solvent_system"  "trifluoroacetic acid"    .  
     "_pdbx_nmr_sample_details.solvent_system"  trifluoroethanol/water    .  
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_sample_details.solvent_system"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   _item_aliases.alias_name  "_rcsb_nmr_sample_details.solvent_system"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_exptl_sample
   _category.description     
;   The chemical constituents of
    each NMR sample. Each sample is identified by a number and
    each component in the sample is identified by name.
;

   _category.id              pdbx_nmr_exptl_sample
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_exptl_sample.solution_id"  
     "_pdbx_nmr_exptl_sample.component"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
  Example 1

  This example was taken from the study of MCP-1 which is a dimer under the
  conditions studied. Three solutions with different isotope compositions were
  studied.
;
  
;
 loop_
 _pdbx_nmr_exptl_sample.solution_id
 _pdbx_nmr_exptl_sample.component
 _pdbx_nmr_exptl_sample.concentration
 _pdbx_nmr_exptl_sample.concentration_units
 _pdbx_nmr_exptl_sample.isotopic_labeling
 1 MCP-1  2 'mM' 'U-15N,13C'
 1 H2O   90 '%'   .
 1 D2O   10 '%'   .
;
  
     
;
  Example 2

  This example was taken from the study of MCP-1 which is a dimer under the
  conditions studied. Three solutions with different isotope compositions were
  studied.
;
  
;
 loop_
 _pdbx_nmr_exptl_sample.solution_id
 _pdbx_nmr_exptl_sample.component
 _pdbx_nmr_exptl_sample.concentration
 _pdbx_nmr_exptl_sample.concentration_units
 _pdbx_nmr_exptl_sample.isotopic_labeling
 2 MCP-1 1 'mM' 'U-50% 15N'
 2 H2O  90 '%'  .
 2 D2O  10 '%'  .
;
  
   #
save_
#
save__pdbx_nmr_exptl_sample.solution_id
   _item_description.description  "   The name (number) of the sample."
   #
   _item.name            "_pdbx_nmr_exptl_sample.solution_id"
   _item.category_id     pdbx_nmr_exptl_sample
   _item.mandatory_code  yes
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample.solution_id"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample.solution_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample.component
   _item_description.description  "   The name of each component in the sample"
   #
   _item.name            "_pdbx_nmr_exptl_sample.component"
   _item.category_id     pdbx_nmr_exptl_sample
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     ribonuclease  
     "DNA strand 1"  
     "TRIS buffer"  
     "sodium chloride"  
     H2O  
     D2O  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample.component"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample.concentration
   _item_description.description  "   The concentration value of the component."
   #
   _item.name            "_pdbx_nmr_exptl_sample.concentration"
   _item.category_id     pdbx_nmr_exptl_sample
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample.concentration"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_range.minimum  0
   _item_range.maximum  .
   #
   loop_
   _item_examples.case
      2.0  
      2.7  
     0.01  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample.concentration"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample.concentration_range
   _item_description.description  "   The concentration range for the component."
   #
   _item.name            "_pdbx_nmr_exptl_sample.concentration_range"
   _item.category_id     pdbx_nmr_exptl_sample
   _item.mandatory_code  no
   #
   _item_type.code  float-range
   #
   loop_
   _item_examples.case
     2.0-2.2    
     2.7-3.5    
     0.01-0.05  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample.concentration_range"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample.concentration_units
   _item_description.description  "   The concentration units of the component."
   #
   _item.name            "_pdbx_nmr_exptl_sample.concentration_units"
   _item.category_id     pdbx_nmr_exptl_sample
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "mg/mL for mg per milliliter"  
     "mM for millimolar"  
     "% for percent by volume"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     %            "percent by volume"  
     mM           millimolar  
     mg/mL        "mg per milliliter"  
     nM           nanomolar  
     pM           picomolar  
     M            molar  
     g/L          "grams per liter"  
     ug/mL        "microgram per milliter"  
     mg           milligrams  
     mg/L         "milligrams per liter"  
     mg/uL        "milligrams per microliter"  
     ug/uL        "micrograms per microliter"  
     uM           micromolar  
     v/v          "volume to volume"  
     w/v          "mass-volume percent"  
     w/w          "weight to weight"  
     "% w/v"      "percent weight to volume"  
     "% w/w"      "percent weight to weight"  
     "% v/v"      "percent volume to volume"  
     saturated    .  
     na           .  
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample.concentration_units"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_exptl_sample.concentration_units"  M            Molar  
     "_pdbx_nmr_exptl_sample.concentration_units"  mM           millimolar  
     "_pdbx_nmr_exptl_sample.concentration_units"  uM           micromolar  
     "_pdbx_nmr_exptl_sample.concentration_units"  nM           nanomolar  
     "_pdbx_nmr_exptl_sample.concentration_units"  pM           picomolar  
     "_pdbx_nmr_exptl_sample.concentration_units"  %            percent  
     "_pdbx_nmr_exptl_sample.concentration_units"  v/v          "volume to volume"  
     "_pdbx_nmr_exptl_sample.concentration_units"  w/v          "weight to volume percent"  
     "_pdbx_nmr_exptl_sample.concentration_units"  w/w          .  
     "_pdbx_nmr_exptl_sample.concentration_units"  "% v/v"      .  
     "_pdbx_nmr_exptl_sample.concentration_units"  "% w/v"      .  
     "_pdbx_nmr_exptl_sample.concentration_units"  "% w/w"      .  
     "_pdbx_nmr_exptl_sample.concentration_units"  mg/mL        "mg per milliliter"  
     "_pdbx_nmr_exptl_sample.concentration_units"  g/L          "grams per liter"  
     "_pdbx_nmr_exptl_sample.concentration_units"  mg/L         .  
     "_pdbx_nmr_exptl_sample.concentration_units"  mg/uL        .  
     "_pdbx_nmr_exptl_sample.concentration_units"  ug/mL        .  
     "_pdbx_nmr_exptl_sample.concentration_units"  ug/uL        .  
     "_pdbx_nmr_exptl_sample.concentration_units"  saturated    .  
     "_pdbx_nmr_exptl_sample.concentration_units"  na           .  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample.concentration_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample.isotopic_labeling
   _item_description.description  
;   The isotopic composition of each component, including
    the % labeling level, if known. For example:
    1. Uniform (random) labeling with 15N: U-15N
    2. Uniform (random) labeling with 13C, 15N at known labeling
     levels: U-95% 13C;U-98% 15N
    3. Residue selective labeling: U-95% 15N-Thymine
    4. Site specific labeling: 95% 13C-Ala18,
    5. Natural abundance labeling in an otherwise uniformly labled
      biomolecule is designated by NA: U-13C; NA-K,H
;

   #
   _item.name            "_pdbx_nmr_exptl_sample.isotopic_labeling"
   _item.category_id     pdbx_nmr_exptl_sample
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample.isotopic_labeling"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample.isotopic_labeling"
   _pdbx_item_description.description  "The isotopic labelling composition of each component. Include % labelling level if known, 'U-' for uniform (random) labelling, 'NA-' for natural abundance, and given residue for selective residue labelling."
   #
   loop_
   _item_examples.case
     U-13C,15N  
     U-2H       
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "natural abundance"                   .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-100% 15N]"                        .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-99% 15N]"                         "Uniformly labeled with 15N at a level of 99 percent"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-98% 15N]"                         .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-95% 15N]"                         .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-90% 15N]"                         .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-15N]"                             "Uniformly labeled with 15N at an unknown percentage"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-100% 13C]"                        .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-95% 13C]"                         .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-10% 13C]"                         "Uniformly labeled with 13C at a level of 10 percent"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-13C]"                             "Uniformly labeled with 13C at an unknown percentage"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-100% 13C; U-100% 15N]"            .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-99% 13C; U-99% 15N]"              "Uniformly labeled with 13C at 99 percent and 15N at 99 percent"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-98% 13C; U-98% 15N]"              .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-95% 13C; U-95% 15N]"              .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-95% 13C; U-90% 15N]"              .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-10% 13C; U-100% 15N]"             .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-10% 13C; U-99% 15N]"              .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-13C; U-15N]"                      "Uniformly labeled with 13C and 15N at unknown percentages"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-100% 13C; U-100% 15N; U-80% 2H]"  .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-13C; U-15N; U-2H]"                "Uniformly labeled with 13C$ 15N$ and 2H at unknown percentages"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-100% 2H]"                         .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-99% 2H]"                          .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-2H]"                              .  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-13C; U-15N]-Ade"                  "All adenine nucleotides labeled fully with both 13C and 15N"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-13C; U-15N]-Cyt"                  "All cytosine nucleotides labeled fully with both 13C and 15N"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-13C; U-15N]-Gua"                  "All guanine nucleotides labeled fully with both 13C and 15N"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-13C; U-15N]-Ura"                  "All uracil nucleotides labeled fully with both 13C and 15N"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[U-15N]-Leu"                         "Uniformly labeled 15N Leu residues"  
     "_pdbx_nmr_exptl_sample.isotopic_labeling"  "[95% 13CA]-Trp"                      "All Trp residues labeled 95 percent with 13C in the CA position"  
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_exptl_sample.isotopic_labeling"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   _pdbx_item_examples.name    "_pdbx_nmr_exptl_sample.isotopic_labeling"
   _pdbx_item_examples.case    "U-13C; NA-K,H; U-95% 15N Thymine"
   _pdbx_item_examples.detail  .
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample.isotopic_labeling"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_exptl_sample_conditions
   _category.description     
;
The experimental conditions used to for each sample.  Each set of conditions
is identified by a numerical code.
;

   _category.id              pdbx_nmr_exptl_sample_conditions
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_exptl_sample_conditions.conditions_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  " This example was taken from a pH stability study."
   _category_examples.case    
;
 loop_
 _pdbx_nmr_exptl_sample_conditions.conditions_id
 _pdbx_nmr_exptl_sample_conditions.temperature
 _pdbx_nmr_exptl_sample_conditions.pressure
 _pdbx_nmr_exptl_sample_conditions.pH
 _pdbx_nmr_exptl_sample_conditions.ionic_strength
 1 298 ambient  7  '25mM NaCl'
 2 298 ambient  3  '25mM NaCl'
;

   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.conditions_id
   _item_description.description  "   The condition number as defined above."
   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.conditions_id"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  yes
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.conditions_id"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample_conditions.conditions_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.temperature
   _item_description.description  
;   The temperature (in kelvin) at which NMR data were
    collected.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.temperature"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  float-range
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.temperature"
   _pdbx_item.mandatory_code  yes
   #
   _item_examples.case  298
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample_conditions.temperature"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.pressure_units
   _item_description.description  "   The units of pressure at which NMR data were collected."
   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.pressure_units"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.pressure_units"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample_conditions.pressure_units"
   _pdbx_item_description.description  "Units of the sample condition pressure."
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     Pa    
     atm   
     Torr  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_exptl_sample_conditions.pressure_units"  Pa    "Pascal,  1 Pa = 1 N m^-2"  
     "_pdbx_nmr_exptl_sample_conditions.pressure_units"  bar   "bar, 1 bar = 10^5 Pa"  
     "_pdbx_nmr_exptl_sample_conditions.pressure_units"  atm   "atmosphere, 1 atm = 1.01325 * 10^5 Pa, atm is not a SI unit"  
     "_pdbx_nmr_exptl_sample_conditions.pressure_units"  mmHg  "millimetres of mercury, 1 mmHg = 133.3224 Pa, mmHg is not a SI unit"  
     "_pdbx_nmr_exptl_sample_conditions.pressure_units"  Torr  "Torricelli,  1 Torr = 133.322 Pa, Torr is not a SI unit"  
     "_pdbx_nmr_exptl_sample_conditions.pressure_units"  mbar  millibar  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample_conditions.pressure_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.pressure
   _item_description.description  "   The pressure at which NMR data were collected."
   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.pressure"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.pressure"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     ambient  
     1atm     
   #
   _pdbx_item_examples.name    "_pdbx_nmr_exptl_sample_conditions.pressure"
   _pdbx_item_examples.case    1
   _pdbx_item_examples.detail  .
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample_conditions.pressure"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.pH
   _item_description.description  "   The pH at which the NMR data were collected."
   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.pH"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.pH"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  float-range
   #
   loop_
   _item_examples.case
     3.1  
     7.0  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample_conditions.pH"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.ionic_strength
   _item_description.description  
;   The ionic strength at which the NMR data were collected -in lieu of
    this enter the concentration and identity of the salt in the sample.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.ionic_strength"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.ionic_strength"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample_conditions.ionic_strength"
   _pdbx_item_description.description  "The ionic strength at which NMR data were collected. Alternatively, give the concentration and identity of the salt in the sample."
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl_sample_conditions.ionic_strength"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_spectrometer
   _category.description     
;
The details about each spectrometer used to collect data for this
deposition.
;

   _category.id              pdbx_nmr_spectrometer
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_spectrometer.spectrometer_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  " The instruments described here are the ones used for the MCP-1 studies."
   _category_examples.case    
;
 loop_
 _pdbx_nmr_spectrometer.spectrometer_id
 _pdbx_nmr_spectrometer.type
 _pdbx_nmr_spectrometer.field_strength
 1  'Bruker AMX'   600
 2  'Bruker AMX'   500
;

   #
save_
#
save__pdbx_nmr_spectrometer.spectrometer_id
   _item_description.description  
;
Assign a numerical ID to each instrument.
;

   #
   _item.name            "_pdbx_nmr_spectrometer.spectrometer_id"
   _item.category_id     pdbx_nmr_spectrometer
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_rcsb_nmr_spectrometer.spectrometer_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_spectrometer.model
   _item_description.description  
;
The model of the NMR spectrometer.
;

   #
   _item.name            "_pdbx_nmr_spectrometer.model"
   _item.category_id     pdbx_nmr_spectrometer
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_spectrometer.model"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     AVANCE  
     "AVANCE II"  
     "AVANCE III"  
     "AVANCE III HD"  
     WH  
     WM  
     AC+  
     Alpha  
     AM  
     AMX  
     "AMX II"  
     DMX  
     DRX  
     DSX  
     MSL  
     OMEGA  
     "OMEGA PSG"  
     GX  
     GSX  
     A  
     AL  
     EC  
     EX  
     LA  
     ECP  
     Infinityplus  
     Mercury  
     VNMRS  
     VXR  
     UNITY  
     "UNITY INOVA"  
     UNITYPLUS  
     INOVA  
     home-built  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_spectrometer.model"  A                     .        
     "_pdbx_nmr_spectrometer.model"  AL                    .        
     "_pdbx_nmr_spectrometer.model"  AC+                   Bruker   
     "_pdbx_nmr_spectrometer.model"  AM                    Bruker   
     "_pdbx_nmr_spectrometer.model"  AMX                   Bruker   
     "_pdbx_nmr_spectrometer.model"  "AMX II"              Bruker   
     "_pdbx_nmr_spectrometer.model"  ARX                   Bruker   
     "_pdbx_nmr_spectrometer.model"  AVANCE                Bruker   
     "_pdbx_nmr_spectrometer.model"  "AVANCE AM"           Bruker   
     "_pdbx_nmr_spectrometer.model"  "AVANCE AMX"          Bruker   
     "_pdbx_nmr_spectrometer.model"  "AVANCE DMX"          Bruker   
     "_pdbx_nmr_spectrometer.model"  "AVANCE DRX"          Bruker   
     "_pdbx_nmr_spectrometer.model"  "AVANCE II"           Bruker   
     "_pdbx_nmr_spectrometer.model"  "AVANCE III"          Bruker   
     "_pdbx_nmr_spectrometer.model"  "AVANCE III HD"       Bruker   
     "_pdbx_nmr_spectrometer.model"  "AVANCE NEO"          Bruker   
     "_pdbx_nmr_spectrometer.model"  CMX                   Bruker   
     "_pdbx_nmr_spectrometer.model"  "Direct Drive"        Agilent  
     "_pdbx_nmr_spectrometer.model"  DMX                   Bruker   
     "_pdbx_nmr_spectrometer.model"  DPX                   Bruker   
     "_pdbx_nmr_spectrometer.model"  DRX                   Bruker   
     "_pdbx_nmr_spectrometer.model"  DSX                   Bruker   
     "_pdbx_nmr_spectrometer.model"  MSL                   Bruker   
     "_pdbx_nmr_spectrometer.model"  WH                    .        
     "_pdbx_nmr_spectrometer.model"  WM                    .        
     "_pdbx_nmr_spectrometer.model"  EC                    .        
     "_pdbx_nmr_spectrometer.model"  EX                    .        
     "_pdbx_nmr_spectrometer.model"  LA                    .        
     "_pdbx_nmr_spectrometer.model"  Alpha                 JEOL     
     "_pdbx_nmr_spectrometer.model"  ECA                   JEOL     
     "_pdbx_nmr_spectrometer.model"  ECP                   JEOL     
     "_pdbx_nmr_spectrometer.model"  "Uniform NMR System"  Varian   
     "_pdbx_nmr_spectrometer.model"  Infinityplus          Varian   
     "_pdbx_nmr_spectrometer.model"  INOVA                 Varian   
     "_pdbx_nmr_spectrometer.model"  UNITY                 Varian   
     "_pdbx_nmr_spectrometer.model"  Mercury               Varian   
     "_pdbx_nmr_spectrometer.model"  UNITYPLUS             Varian   
     "_pdbx_nmr_spectrometer.model"  "UNITY INOVA"         Varian   
     "_pdbx_nmr_spectrometer.model"  VXR                   Varian   
     "_pdbx_nmr_spectrometer.model"  VNMRS                 Varian   
     "_pdbx_nmr_spectrometer.model"  Gemini                GE       
     "_pdbx_nmr_spectrometer.model"  GN                    GE       
     "_pdbx_nmr_spectrometer.model"  GSX                   GE       
     "_pdbx_nmr_spectrometer.model"  GX                    GE       
     "_pdbx_nmr_spectrometer.model"  OMEGA                 GE       
     "_pdbx_nmr_spectrometer.model"  "OMEGA PSG"           GE       
     "_pdbx_nmr_spectrometer.model"  home-built            na       
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_spectrometer.model"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   _item_aliases.alias_name  "_rcsb_nmr_spectrometer.model"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_spectrometer.type
   _item_description.description  
;
Select the instrument manufacturer(s) and the model(s) of the NMR(s)
used for this work.
;

   #
   _item.name            "_pdbx_nmr_spectrometer.type"
   _item.category_id     pdbx_nmr_spectrometer
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Bruker WH"  
     "Bruker WM"  
     "Bruker AM"  
     "Bruker AMX"  
     "Bruker DMX"  
     "Bruker DRX"  
     "Bruker MSL"  
     "Bruker AVANCE"  
     "GE Omega"  
     "GE Omega PSG"  
     "JEOL GX"  
     "JEOL GSX"  
     "JEOL A"  
     "JEOL AL"  
     "JEOL EC"  
     "JEOL EX"  
     "JEOL LA"  
     "JEOL ECP"  
     "Varian VXRS"  
     "Varian UNITY"  
     "Varian UNITYplus"  
     "Varian INOVA"  
     other  
   #
   _item_aliases.alias_name  "_rcsb_nmr_spectrometer.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_spectrometer.manufacturer
   _item_description.description  
;
The name of the manufacturer of the spectrometer.
;

   #
   _item.name            "_pdbx_nmr_spectrometer.manufacturer"
   _item.category_id     pdbx_nmr_spectrometer
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_spectrometer.manufacturer"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     Varian  
     Bruker  
     JEOL    
     GE      
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_spectrometer.manufacturer"  Bruker      .  
     "_pdbx_nmr_spectrometer.manufacturer"  GE          .  
     "_pdbx_nmr_spectrometer.manufacturer"  JEOL        .  
     "_pdbx_nmr_spectrometer.manufacturer"  Varian      .  
     "_pdbx_nmr_spectrometer.manufacturer"  Agilent     .  
     "_pdbx_nmr_spectrometer.manufacturer"  Cambridge   .  
     "_pdbx_nmr_spectrometer.manufacturer"  Oxford      .  
     "_pdbx_nmr_spectrometer.manufacturer"  FBML        .  
     "_pdbx_nmr_spectrometer.manufacturer"  Nicolet     "Company does not exist"  
     "_pdbx_nmr_spectrometer.manufacturer"  Home-built  .  
     "_pdbx_nmr_spectrometer.manufacturer"  na          .  
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_spectrometer.manufacturer"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   _item_aliases.alias_name  "_rcsb_nmr_spectrometer.manufacturer"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_spectrometer.field_strength
   _item_description.description  
;
     The field strength in MHz of the spectrometer
;

   #
   _item.name            "_pdbx_nmr_spectrometer.field_strength"
   _item.category_id     pdbx_nmr_spectrometer
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_pdbx_nmr_spectrometer.field_strength"
   _pdbx_item_description.description  "Select the field strength in MHz"
   #
   _pdbx_item.name            "_pdbx_nmr_spectrometer.field_strength"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_examples.case
      360  
      400  
      500  
      600  
      750  
      800  
      850  
      900  
      950  
     1000  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_spectrometer.field_strength"    90  .  
     "_pdbx_nmr_spectrometer.field_strength"   120  .  
     "_pdbx_nmr_spectrometer.field_strength"   140  .  
     "_pdbx_nmr_spectrometer.field_strength"   200  .  
     "_pdbx_nmr_spectrometer.field_strength"   250  .  
     "_pdbx_nmr_spectrometer.field_strength"   270  .  
     "_pdbx_nmr_spectrometer.field_strength"   300  .  
     "_pdbx_nmr_spectrometer.field_strength"   350  .  
     "_pdbx_nmr_spectrometer.field_strength"   360  .  
     "_pdbx_nmr_spectrometer.field_strength"   400  .  
     "_pdbx_nmr_spectrometer.field_strength"   450  .  
     "_pdbx_nmr_spectrometer.field_strength"   470  .  
     "_pdbx_nmr_spectrometer.field_strength"   500  .  
     "_pdbx_nmr_spectrometer.field_strength"   550  .  
     "_pdbx_nmr_spectrometer.field_strength"   590  .  
     "_pdbx_nmr_spectrometer.field_strength"   600  .  
     "_pdbx_nmr_spectrometer.field_strength"   700  .  
     "_pdbx_nmr_spectrometer.field_strength"   800  .  
     "_pdbx_nmr_spectrometer.field_strength"   900  .  
     "_pdbx_nmr_spectrometer.field_strength"   720  .  
     "_pdbx_nmr_spectrometer.field_strength"   750  .  
     "_pdbx_nmr_spectrometer.field_strength"   850  .  
     "_pdbx_nmr_spectrometer.field_strength"   920  .  
     "_pdbx_nmr_spectrometer.field_strength"   950  .  
     "_pdbx_nmr_spectrometer.field_strength"  1000  .  
     "_pdbx_nmr_spectrometer.field_strength"  1100  .  
     "_pdbx_nmr_spectrometer.field_strength"  1200  .  
   #
   _pdbx_item_enumeration_details.name  "_pdbx_nmr_spectrometer.field_strength"
   #
   _item_aliases.alias_name  "_rcsb_nmr_spectrometer.field_strength"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_exptl
   _category.description     
;
In this section, enter information on those experiments that were
used to generate constraint data. For each NMR experiment indicate
which sample and which sample conditions were used for the experiment.
;

   _category.id              pdbx_nmr_exptl
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_exptl.experiment_id"  
     "_pdbx_nmr_exptl.conditions_id"  
     "_pdbx_nmr_exptl.solution_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  " This example was taken from the MCP-1 study."
   _category_examples.case    
;
 loop_
 _pdbx_nmr_exptl.experiment_id
 _pdbx_nmr_exptl.solution_id
 _pdbx_nmr_exptl.conditions_id
 _pdbx_nmr_exptl.type
 1 3 1 '3D_15N-separated_NOESY'
 2 1 1 '3D_13C-separated_NOESY'
 3 1 2 '4D_13C/15N-separated_NOESY'
 4 1 1 '4D_13C-separated_NOESY'
 5 1 1 '3D_15N-separated_ROESY'
 6 3 1 '3D_13C-separated_ROESY'
;

   #
save_
#
save__pdbx_nmr_exptl.experiment_id
   _item_description.description  "   A numerical ID for each experiment."
   #
   _item.name            "_pdbx_nmr_exptl.experiment_id"
   _item.category_id     pdbx_nmr_exptl
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl.experiment_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl.conditions_id
   _item_description.description  " The number to identify the set of sample conditions."
   #
   _item.name            "_pdbx_nmr_exptl.conditions_id"
   _item.category_id     pdbx_nmr_exptl
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl.conditions_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl.conditions_id"
   _pdbx_item_description.description  "The previously specified sample conditions ID and label, identifying the conditions in each of these experiments."
   #
save_
#
save__pdbx_nmr_exptl.solution_id
   _item_description.description  
;   The solution_id from the Experimental Sample to identify the sample
    that these conditions refer to.

    [Remember to save the entries here before returning to the
     Experimental Sample form]
;

   #
   _item.name            "_pdbx_nmr_exptl.solution_id"
   _item.category_id     pdbx_nmr_exptl
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl.solution_id"
   _pdbx_item_description.description  "The previously specified sample ID and label, identifying which sample was used in each of these experiments."
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl.solution_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_exptl.type
   _item_description.description  "   The type of NMR experiment."
   #
   _item.name            "_pdbx_nmr_exptl.type"
   _item.category_id     pdbx_nmr_exptl
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_exptl.type"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "2D NOESY"  
     3D_15N-separated_NOESY  
     3D_13C-separated_NOESY  
     4D_13C-separated_NOESY  
     4D_13C/15N-separated_NOESY  
     3D_15N-separated_ROESY  
     3D_13C-separated_ROESY  
     HNCA-J  
     HNHA  
     DQF-COSY  
     P-COSY  
     PE-COSY  
     E-COSY  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_exptl.type"  "2D 1H-15N HSQC"             .  
     "_pdbx_nmr_exptl.type"  "2D 1H-15N HSQC NH2 only"    .  
     "_pdbx_nmr_exptl.type"  "2D 1H-13C HSQC"             .  
     "_pdbx_nmr_exptl.type"  "2D 1H-13C HSQC aliphatic"   .  
     "_pdbx_nmr_exptl.type"  "2D 1H-13C HSQC aromatic"    .  
     "_pdbx_nmr_exptl.type"  "2D 1H-1H TOCSY"             .  
     "_pdbx_nmr_exptl.type"  "2D DQF-COSY"                .  
     "_pdbx_nmr_exptl.type"  "2D 1H-1H COSY"              .  
     "_pdbx_nmr_exptl.type"  "2D 1H-1H NOESY"             .  
     "_pdbx_nmr_exptl.type"  "3D CBCA(CO)NH"              .  
     "_pdbx_nmr_exptl.type"  "3D C(CO)NH"                 .  
     "_pdbx_nmr_exptl.type"  "3D HNCO"                    .  
     "_pdbx_nmr_exptl.type"  "3D HNCA"                    .  
     "_pdbx_nmr_exptl.type"  "3D HNCACB"                  .  
     "_pdbx_nmr_exptl.type"  "3D HBHA(CO)NH"              .  
     "_pdbx_nmr_exptl.type"  "3D HN(CO)CA"                .  
     "_pdbx_nmr_exptl.type"  "3D H(CCO)NH"                .  
     "_pdbx_nmr_exptl.type"  "3D HCCH-TOCSY"              .  
     "_pdbx_nmr_exptl.type"  "3D HNHA"                    .  
     "_pdbx_nmr_exptl.type"  "3D 1H-15N NOESY"            .  
     "_pdbx_nmr_exptl.type"  "3D 1H-15N TOCSY"            .  
     "_pdbx_nmr_exptl.type"  "3D 1H-13C NOESY"            .  
     "_pdbx_nmr_exptl.type"  "3D 1H-13C NOESY aliphatic"  .  
     "_pdbx_nmr_exptl.type"  "3D 1H-13C NOESY aromatic"   .  
     "_pdbx_nmr_exptl.type"  "3D HNHB"                    .  
     "_pdbx_nmr_exptl.type"  "3D HCCH-COSY"               .  
     "_pdbx_nmr_exptl.type"  "3D HCACO"                   .  
     "_pdbx_nmr_exptl.type"  "3D HN(COCA)CB"              .  
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_exptl.type"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   _item_aliases.alias_name  "_rcsb_nmr_exptl.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_software
   _category.description     
;
Description of the software that was used for data collection, data processing,
data analysis, structure calculations and refinement. The description should
include the name of the software, the author of the software and the version used.
;

   _category.id              pdbx_nmr_software
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_software.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  " This example describes the software used in the MCP-1 study."
   _category_examples.case    
;
  loop_
  _pdbx_nmr_software.ordinal
  _pdbx_nmr_software.name
  _pdbx_nmr_software.authors
  _pdbx_nmr_software.version
  _pdbx_nmr_software.classification
 1 UXNMR	 Bruker	  940501.3	 'collection'
 2 FELIX	 Hare	  1.1 		 'processing'
 3 ANSIG	 Kraulis  3.0  	         'data analysis'
 4 X-PLOR        Brunger  3.8            'structure calculation'
;

   #
save_
#
save__pdbx_nmr_software.ordinal
   _item_description.description  
;
               An ordinal index for this category
;

   #
   _item.name            "_pdbx_nmr_software.ordinal"
   _item.category_id     pdbx_nmr_software
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_pdbx_nmr_software.ordinal"
   _pdbx_item_description.description  "The number that uniquely identifies this software from the others listed in the entry."
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_rcsb_nmr_software.ordinal"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_software.classification
   _item_description.description  "  The purpose of the software."
   #
   _item.name            "_pdbx_nmr_software.classification"
   _item.category_id     pdbx_nmr_software
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_software.classification"
   _pdbx_item_description.description  "The term that best describes the purpose of the software."
   #
   loop_
   _item_examples.case
     collection  
     processing  
     "data analysis"  
     "structure solution"  
     refinement  
     "iterative matrix relaxation"  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_software.classification"  collection                    .  
     "_pdbx_nmr_software.classification"  "chemical shift assignment"   .  
     "_pdbx_nmr_software.classification"  "chemical shift calculation"  .  
     "_pdbx_nmr_software.classification"  "data analysis"               .  
     "_pdbx_nmr_software.classification"  "geometry optimization"       .  
     "_pdbx_nmr_software.classification"  "peak picking"                .  
     "_pdbx_nmr_software.classification"  processing                    .  
     "_pdbx_nmr_software.classification"  refinement                    .  
     "_pdbx_nmr_software.classification"  "structure calculation"       .  
   #
   _item_aliases.alias_name  "_rcsb_nmr_software.classification"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_software.name
   _item_description.description  "   The name of the software used for the task."
   #
   _item.name            "_pdbx_nmr_software.name"
   _item.category_id     pdbx_nmr_software
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_software.name"
   _pdbx_item_description.description  "The name of the software used for this procedure."
   #
   loop_
   _item_examples.case
     ANSIG      
     AURELIA    
     AZARA      
     CHARMM     
     CoMAND     
     CORMA      
     DIANA      
     DYANA      
     DSPACE     
     DISGEO     
     DGII       
     DISMAN     
     DINOSAUR   
     DISCOVER   
     FELIX      
     FT_NMR     
     GROMOS     
     IRMA       
     MARDIGRAS  
     NMRPipe    
     SA         
     UXNMR      
     VNMR       
     X-PLOR     
     XWINNMR    
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_software.name"  3D-DART                                      .  
     "_pdbx_nmr_software.name"  3DNA                                         .  
     "_pdbx_nmr_software.name"  4D-CHAINS                                    .  
     "_pdbx_nmr_software.name"  4DSPOT                                       .  
     "_pdbx_nmr_software.name"  ABACUS                                       .  
     "_pdbx_nmr_software.name"  ACME                                         .  
     "_pdbx_nmr_software.name"  ADAPT-NMR                                    .  
     "_pdbx_nmr_software.name"  AGNuS                                        .  
     "_pdbx_nmr_software.name"  ALMOST                                       .  
     "_pdbx_nmr_software.name"  Amber                                        .  
     "_pdbx_nmr_software.name"  AmberTools                                   .  
     "_pdbx_nmr_software.name"  AMIX                                         .  
     "_pdbx_nmr_software.name"  AnalysisAssign                               .  
     "_pdbx_nmr_software.name"  ANATOLIA                                     .  
     "_pdbx_nmr_software.name"  Anglesearch                                  .  
     "_pdbx_nmr_software.name"  ANSIG                                        .  
     "_pdbx_nmr_software.name"  APES                                         .  
     "_pdbx_nmr_software.name"  AQUA                                         .  
     "_pdbx_nmr_software.name"  ARIA                                         .  
     "_pdbx_nmr_software.name"  ARIA2alpha                                   .  
     "_pdbx_nmr_software.name"  ARMOR                                        .  
     "_pdbx_nmr_software.name"  ArShift                                      .  
     "_pdbx_nmr_software.name"  ARTINA                                       .  
     "_pdbx_nmr_software.name"  ASCAN                                        .  
     "_pdbx_nmr_software.name"  ASDP                                         .  
     "_pdbx_nmr_software.name"  ATNOS                                        .  
     "_pdbx_nmr_software.name"  ATSAS                                        .  
     "_pdbx_nmr_software.name"  AUDANA                                       .  
     "_pdbx_nmr_software.name"  AURELIA                                      .  
     "_pdbx_nmr_software.name"  AUREMOL                                      .  
     "_pdbx_nmr_software.name"  AutoAssign                                   .  
     "_pdbx_nmr_software.name"  AutoDock                                     .  
     "_pdbx_nmr_software.name"  AutoProc                                     .  
     "_pdbx_nmr_software.name"  AutoStructure                                .  
     "_pdbx_nmr_software.name"  AVS                                          .  
     "_pdbx_nmr_software.name"  Azara                                        .  
     "_pdbx_nmr_software.name"  BACKTOR                                      .  
     "_pdbx_nmr_software.name"  BACUS                                        .  
     "_pdbx_nmr_software.name"  BATCH                                        .  
     "_pdbx_nmr_software.name"  BATMAN                                       .  
     "_pdbx_nmr_software.name"  BIOGRAF                                      .  
     "_pdbx_nmr_software.name"  BIRDER                                       .  
     "_pdbx_nmr_software.name"  Burrow-owl                                   .  
     "_pdbx_nmr_software.name"  CALIBA                                       .  
     "_pdbx_nmr_software.name"  calRW                                        .  
     "_pdbx_nmr_software.name"  calRW+                                       .  
     "_pdbx_nmr_software.name"  CambridgeCS                                  .  
     "_pdbx_nmr_software.name"  CAMERA                                       .  
     "_pdbx_nmr_software.name"  CamShift                                     .  
     "_pdbx_nmr_software.name"  CamShift-MD                                  .  
     "_pdbx_nmr_software.name"  CANDID                                       .  
     "_pdbx_nmr_software.name"  CAPP                                         .  
     "_pdbx_nmr_software.name"  CARA                                         .  
     "_pdbx_nmr_software.name"  CATCH23                                      .  
     "_pdbx_nmr_software.name"  CATIA                                        .  
     "_pdbx_nmr_software.name"  CCNMR                                        .  
     "_pdbx_nmr_software.name"  "CcpNmr Analysis"                            .  
     "_pdbx_nmr_software.name"  "CcpNmr Analysis Assign"                     .  
     "_pdbx_nmr_software.name"  "CcpNmr ChemBuild"                           .  
     "_pdbx_nmr_software.name"  "CcpNmr Analysis Metabolomics"               .  
     "_pdbx_nmr_software.name"  "CcpNmr Analysis Screen"                     .  
     "_pdbx_nmr_software.name"  CHA3Shift                                    .  
     "_pdbx_nmr_software.name"  CHARMM                                       .  
     "_pdbx_nmr_software.name"  CHARMM-GUI                                   .  
     "_pdbx_nmr_software.name"  CHEMEX                                       .  
     "_pdbx_nmr_software.name"  CHESHIRE                                     .  
     "_pdbx_nmr_software.name"  CHIFIT                                       .  
     "_pdbx_nmr_software.name"  Chimera                                      .  
     "_pdbx_nmr_software.name"  CINDY                                        .  
     "_pdbx_nmr_software.name"  CING                                         .  
     "_pdbx_nmr_software.name"  Circos                                       .  
     "_pdbx_nmr_software.name"  cleaner3D                                    .  
     "_pdbx_nmr_software.name"  "CLUSTAL W/X"                                .  
     "_pdbx_nmr_software.name"  "Cluster 3.0"                                .  
     "_pdbx_nmr_software.name"  CMXW                                         .  
     "_pdbx_nmr_software.name"  CNS                                          .  
     "_pdbx_nmr_software.name"  CNSSOLVE                                     .  
     "_pdbx_nmr_software.name"  CNX                                          .  
     "_pdbx_nmr_software.name"  COMPASS                                      .  
     "_pdbx_nmr_software.name"  CoMAND                                       .  
     "_pdbx_nmr_software.name"  "Complete SCS search"                        .  
     "_pdbx_nmr_software.name"  CONCOORD                                     .  
     "_pdbx_nmr_software.name"  CONGEN                                       .  
     "_pdbx_nmr_software.name"  CORMA                                        .  
     "_pdbx_nmr_software.name"  CPMD                                         .  
     "_pdbx_nmr_software.name"  CSCDP                                        .  
     "_pdbx_nmr_software.name"  "CS-RDC-NOE Rosetta"                         .  
     "_pdbx_nmr_software.name"  CS-ROSETTA                                   .  
     "_pdbx_nmr_software.name"  CS23D                                        .  
     "_pdbx_nmr_software.name"  CSI                                          .  
     "_pdbx_nmr_software.name"  curvefit                                     .  
     "_pdbx_nmr_software.name"  Curves                                       .  
     "_pdbx_nmr_software.name"  Curves+                                      .  
     "_pdbx_nmr_software.name"  CYANA                                        .  
     "_pdbx_nmr_software.name"  CYRANGE                                      .  
     "_pdbx_nmr_software.name"  DADAS                                        .  
     "_pdbx_nmr_software.name"  DANGLE                                       .  
     "_pdbx_nmr_software.name"  Delta                                        .  
     "_pdbx_nmr_software.name"  DGEOM                                        .  
     "_pdbx_nmr_software.name"  DIAMOD                                       .  
     "_pdbx_nmr_software.name"  DIANA                                        .  
     "_pdbx_nmr_software.name"  DINOSAUR                                     .  
     "_pdbx_nmr_software.name"  DipoCoup                                     .  
     "_pdbx_nmr_software.name"  Discover                                     .  
     "_pdbx_nmr_software.name"  "Discovery Studio"                           .  
     "_pdbx_nmr_software.name"  DISGEO                                       .  
     "_pdbx_nmr_software.name"  DISMAN                                       .  
     "_pdbx_nmr_software.name"  DISNMR                                       .  
     "_pdbx_nmr_software.name"  DNAminiCarlo                                 .  
     "_pdbx_nmr_software.name"  Dreamwalker                                  .  
     "_pdbx_nmr_software.name"  DSPACE                                       .  
     "_pdbx_nmr_software.name"  DSSP                                         .  
     "_pdbx_nmr_software.name"  DUPLEX                                       .  
     "_pdbx_nmr_software.name"  DYANA                                        .  
     "_pdbx_nmr_software.name"  DYNAMO                                       .  
     "_pdbx_nmr_software.name"  "Dynamic Meccano"                            .  
     "_pdbx_nmr_software.name"  EC-NMR                                       .  
     "_pdbx_nmr_software.name"  ELM                                          .  
     "_pdbx_nmr_software.name"  EMBOSS                                       .  
     "_pdbx_nmr_software.name"  ENSEMBLE                                     .  
     "_pdbx_nmr_software.name"  EREF                                         .  
     "_pdbx_nmr_software.name"  EZ-ASSIGN                                    .  
     "_pdbx_nmr_software.name"  FANMEM                                       .  
     "_pdbx_nmr_software.name"  FANTOM                                       .  
     "_pdbx_nmr_software.name"  FAWN                                         .  
     "_pdbx_nmr_software.name"  Felix                                        .  
     "_pdbx_nmr_software.name"  FindCore                                     .  
     "_pdbx_nmr_software.name"  FINDFAM                                      .  
     "_pdbx_nmr_software.name"  FIRM                                         .  
     "_pdbx_nmr_software.name"  FISI                                         .  
     "_pdbx_nmr_software.name"  Flexible-meccano                             .  
     "_pdbx_nmr_software.name"  FMCGUI                                       .  
     "_pdbx_nmr_software.name"  Foldit                                       .  
     "_pdbx_nmr_software.name"  FuDA                                         .  
     "_pdbx_nmr_software.name"  G2G                                          .  
     "_pdbx_nmr_software.name"  GAPRO                                        .  
     "_pdbx_nmr_software.name"  GARANT                                       .  
     "_pdbx_nmr_software.name"  GASyCS                                       .  
     "_pdbx_nmr_software.name"  Gaussian                                     .  
     "_pdbx_nmr_software.name"  GeNMR                                        .  
     "_pdbx_nmr_software.name"  GENXPK                                       .  
     "_pdbx_nmr_software.name"  Gifa                                         .  
     "_pdbx_nmr_software.name"  GLOMSA                                       .  
     "_pdbx_nmr_software.name"  GLXCC                                        .  
     "_pdbx_nmr_software.name"  GRAMM-X                                      .  
     "_pdbx_nmr_software.name"  GROMACS                                      .  
     "_pdbx_nmr_software.name"  GROMOS                                       .  
     "_pdbx_nmr_software.name"  GUARDD                                       .  
     "_pdbx_nmr_software.name"  HABAS                                        .  
     "_pdbx_nmr_software.name"  HADDOCK                                      .  
     "_pdbx_nmr_software.name"  HBPLUS                                       .  
     "_pdbx_nmr_software.name"  hmsIST                                       .  
     "_pdbx_nmr_software.name"  HOLE                                         .  
     "_pdbx_nmr_software.name"  HYPER                                        .  
     "_pdbx_nmr_software.name"  HyperChem                                    .  
     "_pdbx_nmr_software.name"  ICMD                                         .  
     "_pdbx_nmr_software.name"  "In-house / custom"                          .  
     "_pdbx_nmr_software.name"  INCA                                         .  
     "_pdbx_nmr_software.name"  INDYANA                                      .  
     "_pdbx_nmr_software.name"  "Inferential Structure Determination (ISD)"  .  
     "_pdbx_nmr_software.name"  INFIT                                        .  
     "_pdbx_nmr_software.name"  Insight                                      .  
     "_pdbx_nmr_software.name"  "Insight II"                                 .  
     "_pdbx_nmr_software.name"  interhlx                                     .  
     "_pdbx_nmr_software.name"  I-PINE                                       .  
     "_pdbx_nmr_software.name"  IRMA                                         .  
     "_pdbx_nmr_software.name"  JUMNA                                        .  
     "_pdbx_nmr_software.name"  KUJIRA                                       .  
     "_pdbx_nmr_software.name"  MacroModel                                   .  
     "_pdbx_nmr_software.name"  MAGRO                                        .  
     "_pdbx_nmr_software.name"  MagRO-NMRView                                .  
     "_pdbx_nmr_software.name"  MAPPER                                       .  
     "_pdbx_nmr_software.name"  MARBLE                                       .  
     "_pdbx_nmr_software.name"  MARDIGRAS                                    .  
     "_pdbx_nmr_software.name"  MARS                                         .  
     "_pdbx_nmr_software.name"  MATCH                                        .  
     "_pdbx_nmr_software.name"  Mathematica                                  .  
     "_pdbx_nmr_software.name"  Matlab                                       .  
     "_pdbx_nmr_software.name"  MC-Sym                                       .  
     "_pdbx_nmr_software.name"  MCASSIGN                                     .  
     "_pdbx_nmr_software.name"  MCCL                                         .  
     "_pdbx_nmr_software.name"  MDDGUI                                       .  
     "_pdbx_nmr_software.name"  MddNMR                                       .  
     "_pdbx_nmr_software.name"  MEDUSA                                       .  
     "_pdbx_nmr_software.name"  "MestreLab (Mnova / MestReNova / MestReC)"   .  
     "_pdbx_nmr_software.name"  MFT                                          .  
     "_pdbx_nmr_software.name"  MIDGE                                        .  
     "_pdbx_nmr_software.name"  miniCarlo                                    .  
     "_pdbx_nmr_software.name"  Minuit                                       .  
     "_pdbx_nmr_software.name"  MNMR                                         .  
     "_pdbx_nmr_software.name"  ModelFree                                    .  
     "_pdbx_nmr_software.name"  MODELLER                                     .  
     "_pdbx_nmr_software.name"  Module                                       .  
     "_pdbx_nmr_software.name"  "Module 2"                                   .  
     "_pdbx_nmr_software.name"  MOE                                          .  
     "_pdbx_nmr_software.name"  MOLMOL                                       .  
     "_pdbx_nmr_software.name"  MolProbity                                   .  
     "_pdbx_nmr_software.name"  MolSkop                                      .  
     "_pdbx_nmr_software.name"  Monte                                        .  
     "_pdbx_nmr_software.name"  MORASS                                       .  
     "_pdbx_nmr_software.name"  MORCAD                                       .  
     "_pdbx_nmr_software.name"  MULDER                                       .  
     "_pdbx_nmr_software.name"  MUNIN                                        .  
     "_pdbx_nmr_software.name"  NAB                                          .  
     "_pdbx_nmr_software.name"  NAMD                                         .  
     "_pdbx_nmr_software.name"  NAMFIS                                       .  
     "_pdbx_nmr_software.name"  NDEE                                         .  
     "_pdbx_nmr_software.name"  NESSY                                        .  
     "_pdbx_nmr_software.name"  NHFIT                                        .  
     "_pdbx_nmr_software.name"  "NMR Structure Tools"                        .  
     "_pdbx_nmr_software.name"  NMR-SPIRIT                                   .  
     "_pdbx_nmr_software.name"  nmr2st                                       .  
     "_pdbx_nmr_software.name"  NMRCLUST                                     .  
     "_pdbx_nmr_software.name"  NMRDraw                                      .  
     "_pdbx_nmr_software.name"  NMRCompass                                   .  
     "_pdbx_nmr_software.name"  NMRe                                         .  
     "_pdbx_nmr_software.name"  NMRest                                       .  
     "_pdbx_nmr_software.name"  NMRFAM-SPARKY                                .  
     "_pdbx_nmr_software.name"  NMRFx                                        .  
     "_pdbx_nmr_software.name"  nmrglue                                      .  
     "_pdbx_nmr_software.name"  NMRLAB                                       .  
     "_pdbx_nmr_software.name"  NMRPipe                                      .  
     "_pdbx_nmr_software.name"  NMRtist                                      .  
     "_pdbx_nmr_software.name"  NMRspy                                       .  
     "_pdbx_nmr_software.name"  NMRSwarm                                     .  
     "_pdbx_nmr_software.name"  NMRView                                      .  
     "_pdbx_nmr_software.name"  NMRViewJ                                     .  
     "_pdbx_nmr_software.name"  NOAH                                         .  
     "_pdbx_nmr_software.name"  NOEID                                        .  
     "_pdbx_nmr_software.name"  NOEMOL                                       .  
     "_pdbx_nmr_software.name"  NOTE                                         .  
     "_pdbx_nmr_software.name"  NUCFIT                                       .  
     "_pdbx_nmr_software.name"  NUCHEMICS                                    .  
     "_pdbx_nmr_software.name"  NUCLSQ                                       .  
     "_pdbx_nmr_software.name"  Numbat                                       .  
     "_pdbx_nmr_software.name"  O                                            .  
     "_pdbx_nmr_software.name"  Olivia                                       .  
     "_pdbx_nmr_software.name"  Omega                                        .  
     "_pdbx_nmr_software.name"  OPAL                                         .  
     "_pdbx_nmr_software.name"  OPALp                                        .  
     "_pdbx_nmr_software.name"  Orderten_SVD                                 .  
     "_pdbx_nmr_software.name"  OTOKO                                        .  
     "_pdbx_nmr_software.name"  PACES                                        .  
     "_pdbx_nmr_software.name"  PALES                                        .  
     "_pdbx_nmr_software.name"  PANAV                                        .  
     "_pdbx_nmr_software.name"  PARADYANA                                    .  
     "_pdbx_nmr_software.name"  PASA                                         .  
     "_pdbx_nmr_software.name"  PASTA                                        .  
     "_pdbx_nmr_software.name"  PASTE/PAPST                                  .  
     "_pdbx_nmr_software.name"  PdbStat                                      .  
     "_pdbx_nmr_software.name"  PECAN                                        .  
     "_pdbx_nmr_software.name"  "PELE web server"                            .  
     "_pdbx_nmr_software.name"  PEPFLEX-II                                   .  
     "_pdbx_nmr_software.name"  pfit                                         .  
     "_pdbx_nmr_software.name"  PINE                                         .  
     "_pdbx_nmr_software.name"  "PINE Server"                                .  
     "_pdbx_nmr_software.name"  PINE-SPARKY                                  .  
     "_pdbx_nmr_software.name"  PINT                                         .  
     "_pdbx_nmr_software.name"  PIPATH                                       .  
     "_pdbx_nmr_software.name"  PIPP                                         .  
     "_pdbx_nmr_software.name"  PISTACHIO                                    .  
     "_pdbx_nmr_software.name"  PLATON                                       .  
     "_pdbx_nmr_software.name"  PLUMED                                       .  
     "_pdbx_nmr_software.name"  PLUMED2                                      .  
     "_pdbx_nmr_software.name"  Poky                                         .  
     "_pdbx_nmr_software.name"  PONDEROSA                                    .  
     "_pdbx_nmr_software.name"  PONDEROSA-C/S                                .  
     "_pdbx_nmr_software.name"  POSE                                         .  
     "_pdbx_nmr_software.name"  PREDITOR                                     .  
     "_pdbx_nmr_software.name"  PRESTO                                       .  
     "_pdbx_nmr_software.name"  Prime                                        .  
     "_pdbx_nmr_software.name"  "PROCHECK / PROCHECK-NMR"                    .  
     "_pdbx_nmr_software.name"  PRODRG                                       .  
     "_pdbx_nmr_software.name"  ProFit                                       .  
     "_pdbx_nmr_software.name"  PROMOTIF                                     .  
     "_pdbx_nmr_software.name"  Pronto                                       .  
     "_pdbx_nmr_software.name"  Pronto3D                                     .  
     "_pdbx_nmr_software.name"  PROSA                                        .  
     "_pdbx_nmr_software.name"  "Protein Constructor"                        .  
     "_pdbx_nmr_software.name"  PSEUDODYANA                                  .  
     "_pdbx_nmr_software.name"  PSEUDOREM                                    .  
     "_pdbx_nmr_software.name"  PSVS                                         .  
     "_pdbx_nmr_software.name"  PyMOL                                        .  
     "_pdbx_nmr_software.name"  PyRPF                                        .  
     "_pdbx_nmr_software.name"  QM/MM                                        .  
     "_pdbx_nmr_software.name"  qMDD                                         .  
     "_pdbx_nmr_software.name"  QUANTA                                       .  
     "_pdbx_nmr_software.name"  QUEEN                                        .  
     "_pdbx_nmr_software.name"  RADAR                                        .  
     "_pdbx_nmr_software.name"  RANDMARDI                                    .  
     "_pdbx_nmr_software.name"  RasMol                                       .  
     "_pdbx_nmr_software.name"  RASP                                         .  
     "_pdbx_nmr_software.name"  RDC-PANDA                                    .  
     "_pdbx_nmr_software.name"  rDOCK                                        .  
     "_pdbx_nmr_software.name"  RECOORD                                      .  
     "_pdbx_nmr_software.name"  REDCAT                                       .  
     "_pdbx_nmr_software.name"  REDcRAFT                                     .  
     "_pdbx_nmr_software.name"  REGINE                                       .  
     "_pdbx_nmr_software.name"  relax                                        .  
     "_pdbx_nmr_software.name"  RelaxFit                                     .  
     "_pdbx_nmr_software.name"  RELAZ                                        .  
     "_pdbx_nmr_software.name"  REPENT                                       .  
     "_pdbx_nmr_software.name"  RESTRICT                                     .  
     "_pdbx_nmr_software.name"  Rosetta                                      .  
     "_pdbx_nmr_software.name"  "Rowland NMR Toolkit (RNMRTK)"               .  
     "_pdbx_nmr_software.name"  RUNMR                                        .  
     "_pdbx_nmr_software.name"  S3EPY                                        .  
     "_pdbx_nmr_software.name"  SANE                                         .  
     "_pdbx_nmr_software.name"  SCRUB                                        .  
     "_pdbx_nmr_software.name"  SCULPTOR                                     .  
     "_pdbx_nmr_software.name"  SCWRL                                        .  
     "_pdbx_nmr_software.name"  SHIFTCALC                                    .  
     "_pdbx_nmr_software.name"  SHIFTX                                       .  
     "_pdbx_nmr_software.name"  Shine                                        .  
     "_pdbx_nmr_software.name"  SideR                                        .  
     "_pdbx_nmr_software.name"  "Signal Separation Algorithm (SSA)"          .  
     "_pdbx_nmr_software.name"  SIMPSON                                      .  
     "_pdbx_nmr_software.name"  smartnotebook                                .  
     "_pdbx_nmr_software.name"  Smol                                         .  
     "_pdbx_nmr_software.name"  SNARF                                        .  
     "_pdbx_nmr_software.name"  SOLARIA                                      .  
     "_pdbx_nmr_software.name"  SOPHIE                                       .  
     "_pdbx_nmr_software.name"  Sparky                                       .  
     "_pdbx_nmr_software.name"  SPARTA                                       .  
     "_pdbx_nmr_software.name"  SPARTA+                                      .  
     "_pdbx_nmr_software.name"  SPEDREF                                      .  
     "_pdbx_nmr_software.name"  SPHINX/LINSHA                                .  
     "_pdbx_nmr_software.name"  SpinEvolution                                .  
     "_pdbx_nmr_software.name"  SPINS                                        .  
     "_pdbx_nmr_software.name"  SpinSight                                    .  
     "_pdbx_nmr_software.name"  SpinWorks                                    .  
     "_pdbx_nmr_software.name"  SPIRIT                                       .  
     "_pdbx_nmr_software.name"  SPSCAN                                       .  
     "_pdbx_nmr_software.name"  STAPP                                        .  
     "_pdbx_nmr_software.name"  "Structural Fitting"                         .  
     "_pdbx_nmr_software.name"  SUPPOSE                                      .  
     "_pdbx_nmr_software.name"  Swiss-PdbViewer                              .  
     "_pdbx_nmr_software.name"  SYBYL                                        .  
     "_pdbx_nmr_software.name"  SYBYL-X                                      .  
     "_pdbx_nmr_software.name"  TALOS                                        .  
     "_pdbx_nmr_software.name"  TALOS-N                                      .  
     "_pdbx_nmr_software.name"  TALOS+                                       .  
     "_pdbx_nmr_software.name"  tecmag                                       .  
     "_pdbx_nmr_software.name"  TENSOR                                       .  
     "_pdbx_nmr_software.name"  TENSOR2                                      .  
     "_pdbx_nmr_software.name"  Tinker                                       .  
     "_pdbx_nmr_software.name"  TopSpin                                      .  
     "_pdbx_nmr_software.name"  TRIPOS                                       .  
     "_pdbx_nmr_software.name"  TORC                                         .  
     "_pdbx_nmr_software.name"  Turbo-Frodo                                  .  
     "_pdbx_nmr_software.name"  UBNMR                                        .  
     "_pdbx_nmr_software.name"  "UCSF Chimera"                               .  
     "_pdbx_nmr_software.name"  "UCSF MidasPlus"                             .  
     "_pdbx_nmr_software.name"  UNIO                                         .  
     "_pdbx_nmr_software.name"  UXNMR                                        .  
     "_pdbx_nmr_software.name"  VADAR                                        .  
     "_pdbx_nmr_software.name"  VEMBED                                       .  
     "_pdbx_nmr_software.name"  VERIFY3D                                     .  
     "_pdbx_nmr_software.name"  VMD                                          .  
     "_pdbx_nmr_software.name"  VNMR                                         .  
     "_pdbx_nmr_software.name"  VnmrJ                                        .  
     "_pdbx_nmr_software.name"  "WHAT IF"                                    .  
     "_pdbx_nmr_software.name"  xcrvfit                                      .  
     "_pdbx_nmr_software.name"  XEASY                                        .  
     "_pdbx_nmr_software.name"  Xipp                                         .  
     "_pdbx_nmr_software.name"  Xndee                                        .  
     "_pdbx_nmr_software.name"  X-PLOR                                       .  
     "_pdbx_nmr_software.name"  "X-PLOR NIH"                                 .  
     "_pdbx_nmr_software.name"  XVNMR                                        .  
     "_pdbx_nmr_software.name"  XwinNMR                                      .  
     "_pdbx_nmr_software.name"  XSSP                                         .  
     "_pdbx_nmr_software.name"  xyza2pipe                                    .  
     "_pdbx_nmr_software.name"  YARIA                                        .  
     "_pdbx_nmr_software.name"  YARM                                         .  
     "_pdbx_nmr_software.name"  YASAP                                        .  
     "_pdbx_nmr_software.name"  YASARA                                       .  
   #
   _item_aliases.alias_name  "_rcsb_nmr_software.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_software.version
   _item_description.description  "   The version of the software."
   #
   _item.name            "_pdbx_nmr_software.version"
   _item.category_id     pdbx_nmr_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     940501.3  
          2.1  
   #
   _item_aliases.alias_name  "_rcsb_nmr_software.version"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_software.authors
   _item_description.description  
;   The name of the authors of the software used in this
    procedure.
;

   #
   _item.name            "_pdbx_nmr_software.authors"
   _item.category_id     pdbx_nmr_software
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Brunger   
     Guentert  
   #
   _pdbx_item.name            "_pdbx_nmr_software.authors"
   _pdbx_item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_rcsb_nmr_software.authors"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_constraints
   _category.description     "   This section provides a tabulation of constraint data."
   _category.id              pdbx_nmr_constraints
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_constraints.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  
; This example uses the data from the MCP-1 structure determination. Remember
  this is a dimer so there are intersubunit constraints as well as intrasubunit
  constraints.
;

   _category_examples.case    
;
   loop_
   _pdbx_nmr_constraints.entry_id
   _pdbx_nmr_constraints.NOE_constraints_total
   _pdbx_nmr_constraints.NOE_intraresidue_total_count
   _pdbx_nmr_constraints.NOE_sequential_total_count
   _pdbx_nmr_constraints.NOE_medium_range_total_count
   _pdbx_nmr_constraints.NOE_long_range_total_count
   _pdbx_nmr_constraints.protein_phi_angle_constraints_total_count
   1ABC 4458  1144  272  1004   1356  96
;

   #
save_
#
save__pdbx_nmr_constraints.entry_id
   _item_description.description  
;   You can leave this blank as an ID will be assigned by the MSD
    to the constraint file.
;

   #
   _item.name            "_pdbx_nmr_constraints.entry_id"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nmr_constraints.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NOE_constraints_total
   _item_description.description  
;   The total number of all NOE constraints used in the final
    structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NOE_constraints_total"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  4458
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NOE_constraints_total"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NOE_intraresidue_total_count
   _item_description.description  
;   The total number of all intraresidue, [i-j]=0, NOE constraints
    used in the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NOE_intraresidue_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  1144
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NOE_intraresidue_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NOE_interentity_total_count
   _item_description.description  
;   The total number of interentity, NOE constraints
    used in the final structure calculation. This field should only be
    if system is complex -i.e more than one entity e.g. a dimer or ligand-protein
    complex
;

   #
   _item.name            "_pdbx_nmr_constraints.NOE_interentity_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  272
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NOE_interentity_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NOE_sequential_total_count
   _item_description.description  
;   The total number of sequential, [i-j]=1, NOE constraints used
    in the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NOE_sequential_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  1004
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NOE_sequential_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NOE_medium_range_total_count
   _item_description.description  
;   The total number of medium range 1<[i-j]<=5 NOE constraints used
    in the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NOE_medium_range_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  682
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NOE_medium_range_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NOE_long_range_total_count
   _item_description.description  
;   The total number of long range [i-j]>5 NOE constraints used
    in the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NOE_long_range_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  1356
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NOE_long_range_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.protein_phi_angle_constraints_total_count
   _item_description.description  
;   The total number of phi angle constraints used in the final structure
    calculation
;

   #
   _item.name            "_pdbx_nmr_constraints.protein_phi_angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  96
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.protein_phi_angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.protein_psi_angle_constraints_total_count
   _item_description.description  
;   The total number of psi angle constraints used in the final structure
    calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.protein_psi_angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  0
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.protein_psi_angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.protein_chi_angle_constraints_total_count
   _item_description.description  
;   The total number of chi angle constraints used in the final structure
    calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.protein_chi_angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  66
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.protein_chi_angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.protein_other_angle_constraints_total_count
   _item_description.description  
;   The total number of other angle constraints used in the final structure
  calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.protein_other_angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  0
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.protein_other_angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NOE_interproton_distance_evaluation
   _item_description.description  "   Describe the method used to quantify the NOE and ROE values."
   #
   _item.name            "_pdbx_nmr_constraints.NOE_interproton_distance_evaluation"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     
;
  NOE buildup curves with 50, 75, 150 ms mixing times were
  analyzed.
;
  
     
;
   Noesy cross peak intensities were classified into three different
   catagories with distances of 1.8-2.7 A, 1.8-3.5 A, 1.8- 5.0 A for strong,
   medium and weak NOEs.
;
  
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NOE_interproton_distance_evaluation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NOE_pseudoatom_corrections
   _item_description.description  "   Describe any corrections made for pseudoatoms"
   #
   _item.name            "_pdbx_nmr_constraints.NOE_pseudoatom_corrections"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     
;
  Pseudo-atoms nomenclature and corrections according to Wuethrich, Billeter,
  and Braun, J. Mol.Biol.(1983) 169, 949-961.
;
  
     
;
  Pseudoatoms were not used.
;
  
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NOE_pseudoatom_corrections"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NOE_motional_averaging_correction
   _item_description.description  "Describe any corrections that were made to the NOE data for motional averaging."
   #
   _item.name            "_pdbx_nmr_constraints.NOE_motional_averaging_correction"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Replace with item example text"
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NOE_motional_averaging_correction"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.hydrogen_bond_constraints_total_count
   _item_description.description  
;  The total number of hydrogen bond constraints used in the final
   structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.hydrogen_bond_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  6
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.hydrogen_bond_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.disulfide_bond_constraints_total_count
   _item_description.description  
;  The total number of disulfide bond constraints used in the final
   structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.disulfide_bond_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  3
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.disulfide_bond_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NA_alpha-angle_constraints_total_count
   _item_description.description  
;  The total number of nucleic acid alpha-angle constraints used in
   the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NA_alpha-angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  18
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NA_alpha-angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NA_beta-angle_constraints_total_count
   _item_description.description  
;  The total number of nucleic acid beta-angle constraints used in
   the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NA_beta-angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  24
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NA_beta-angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NA_gamma-angle_constraints_total_count
   _item_description.description  
;  The total number of nucleic acid gamma-angle constraints used in
   the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NA_gamma-angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  12
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NA_gamma-angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NA_delta-angle_constraints_total_count
   _item_description.description  
;  The total number of nucleic acid delta-angle constraints used in
   the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NA_delta-angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  15
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NA_delta-angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NA_epsilon-angle_constraints_total_count
   _item_description.description  
;  The total number of nucleic acid epsilon-angle constraints used
   in the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NA_epsilon-angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  31
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NA_epsilon-angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NA_chi-angle_constraints_total_count
   _item_description.description  
;  The total number of nucleic acid chi-angle constraints used
   in the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NA_chi-angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  15
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NA_chi-angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NA_other-angle_constraints_total_count
   _item_description.description  
;  The total number of nucleic acid other-angle constraints used
   in the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NA_other-angle_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  5
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NA_other-angle_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_constraints.NA_sugar_pucker_constraints_total_count
   _item_description.description  
;  The total number of nucleic acid sugar pucker constraints used
   in the final structure calculation.
;

   #
   _item.name            "_pdbx_nmr_constraints.NA_sugar_pucker_constraints_total_count"
   _item.category_id     pdbx_nmr_constraints
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  10
   #
   _item_aliases.alias_name  "_rcsb_nmr_constraints.NA_sugar_pucker_constraints_total_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_ensemble
   _category.description     
;   This category contains the information that describes the
    ensemble of deposited structures. If only an average structure
    has been deposited skip this section.
;

   _category.id              pdbx_nmr_ensemble
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_ensemble.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  "This example uses the data from the MCP-1 study."
   _category_examples.case    
;
  loop_
  _pdbx_nmr_ensemble.entry_id
  _pdbx_nmr_ensemble.conformers_calculated_total_number
  _pdbx_nmr_ensemble.conformers_submitted_total_number
  _pdbx_nmr_ensemble.conformer_selection_criteria
  _pdbx_nmr_ensemble.representative_conformer
   1ABC 40  20  'structures with the least restraint violations'  1
;

   #
save_
#
save__pdbx_nmr_ensemble.entry_id
   _item_description.description  "   Leave this blank as the ID is provided by the MSD"
   #
   _item.name            "_pdbx_nmr_ensemble.entry_id"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nmr_ensemble.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.conformers_calculated_total_number
   _item_description.description  "   The total number of conformer (models) that were calculated in the final round."
   #
   _item.name            "_pdbx_nmr_ensemble.conformers_calculated_total_number"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_ensemble.conformers_calculated_total_number"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_range.minimum  0
   _item_range.maximum  .
   #
   _item_examples.case  40
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.conformers_calculated_total_number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.conformers_submitted_total_number
   _item_description.description  "   The number of conformer (models) that are submitted for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble.conformers_submitted_total_number"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_ensemble.conformers_submitted_total_number"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_range.minimum  0
   _item_range.maximum  .
   #
   _item_examples.case  20
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.conformers_submitted_total_number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.conformer_selection_criteria
   _item_description.description  
;
By highlighting the appropriate choice(s), describe how the submitted
conformer (models) were selected.
;

   #
   _item.name            "_pdbx_nmr_ensemble.conformer_selection_criteria"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item.name            "_pdbx_nmr_ensemble.conformer_selection_criteria"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_ensemble.conformer_selection_criteria"
   _pdbx_item_description.description  "Select the appropriate phrase to describe how the submitted conformer (models) were selected."
   #
   loop_
   _item_examples.case
     "structures with the lowest energy"  
     "structures with the least restraint violations"  
     "structures with acceptable covalent geometry"  
     "structures with favorable non-bond energy"  
     "target function"  
     "back calculated data agree with experimental NOESY spectrum"  
     "all calculated structures submitted"  
     
;   The submitted conformer models are the 25 structures with the lowest
    energy.
;
  
     
;   The submitted conformer models are those with the fewest number of
    constraint violations.
;
  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_ensemble.conformer_selection_criteria"  "all calculated structures submitted"                          .  
     "_pdbx_nmr_ensemble.conformer_selection_criteria"  "back calculated data agree with experimental NOESY spectrum"  .  
     "_pdbx_nmr_ensemble.conformer_selection_criteria"  "structures with the lowest energy"                            .  
     "_pdbx_nmr_ensemble.conformer_selection_criteria"  "structures with the least restraint violations"               .  
     "_pdbx_nmr_ensemble.conformer_selection_criteria"  "structures with acceptable covalent geometry"                 .  
     "_pdbx_nmr_ensemble.conformer_selection_criteria"  "structures with favorable non-bond energy"                    .  
     "_pdbx_nmr_ensemble.conformer_selection_criteria"  "target function"                                              .  
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_ensemble.conformer_selection_criteria"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.conformer_selection_criteria"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.representative_conformer
   _item_description.description  "   The number of the conformer identified as most representative."
   #
   _item.name            "_pdbx_nmr_ensemble.representative_conformer"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_ensemble.representative_conformer"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_range.minimum  0
   _item_range.maximum  .
   #
   _item_examples.case  20
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.representative_conformer"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.average_constraints_per_residue
   _item_description.description  "   The average number of constraints per residue for the ensemble"
   #
   _item.name            "_pdbx_nmr_ensemble.average_constraints_per_residue"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  30.2
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.average_constraints_per_residue"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.average_constraint_violations_per_residue
   _item_description.description  
;   The average number of constraint violations on a per residue basis for
    the ensemble.
;

   #
   _item.name            "_pdbx_nmr_ensemble.average_constraint_violations_per_residue"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  0.25
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.average_constraint_violations_per_residue"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.maximum_distance_constraint_violation
   _item_description.description  "   The maximum distance constraint violation for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble.maximum_distance_constraint_violation"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.4
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.maximum_distance_constraint_violation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.average_distance_constraint_violation
   _item_description.description  "   The average distance restraint violation for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble.average_distance_constraint_violation"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.11
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.average_distance_constraint_violation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation
   _item_description.description  "   The maximum upper distance constraint violation for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.4
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.maximum_upper_distance_constraint_violation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation
   _item_description.description  "   The maximum lower distance constraint violation for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.3
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.maximum_lower_distance_constraint_violation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.distance_constraint_violation_method
   _item_description.description  
;   Describe the method used to calculate the distance constraint violation statistics,
    i.e. are they calculated over all the distance constraints or calculated for
    violations only?
;

   #
   _item.name            "_pdbx_nmr_ensemble.distance_constraint_violation_method"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Statistics were calculated over all of the distance constraints."  
     "Statistics were calculated for violations only"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.distance_constraint_violation_method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation
   _item_description.description  "   The maximum torsion angle constraint violation for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  4
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.maximum_torsion_angle_constraint_violation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.average_torsion_angle_constraint_violation
   _item_description.description  "   The average torsion angle constraint violation for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  2.4
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.average_torsion_angle_constraint_violation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble.torsion_angle_constraint_violation_method
   _item_description.description  
;   This item describes the method used to calculate the torsion angle constraint violation statistics.
  i.e. are the entered values based on all torsion angle or calculated for violations only?
;

   #
   _item.name            "_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method"
   _item.category_id     pdbx_nmr_ensemble
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Statistics were calculated over all the torsion angle constraints."  
     "Statistics were calculated for torsion angle constraints violations only."  
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble.torsion_angle_constraint_violation_method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_ensemble_rms
   _category.description     
; Structural statistics are derived from molecular dynamics and simulated annealing
  programs.
;

   _category.id              pdbx_nmr_ensemble_rms
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_ensemble_rms.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  
;  This example is derived from the MCP-1 structure calculation statistics.
   For this  structure the statistics were calculated over residues 5-69 for
   both the monomer and dimer .
;

   _category_examples.case    
;
 loop_
 _pdbx_nmr_ensemble_rms.entry_id
 _pdbx_nmr_ensemble_rms.residue_range_begin
 _pdbx_nmr_ensemble_rms.chain_range_begin
 _pdbx_nmr_ensemble_rms.residue_range_end
 _pdbx_nmr_ensemble_rms.chain_range_end
_pdbx_nmr_ensemble_rms.atom_type
_pdbx_nmr_ensemble_rms.distance_rms_dev
_pdbx_nmr_ensemble_rms.distance_rms_dev_error
 1ABC 5  A  69  A  'all heavy atoms'  0.22  0.06
;

   #
save_
#
save__pdbx_nmr_ensemble_rms.entry_id
   _item_description.description  "               '?'"
   #
   _item.name            "_pdbx_nmr_ensemble_rms.entry_id"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nmr_ensemble_rms.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.residue_range_begin
   _item_description.description  
; Structure statistics are often calculated only over the well-ordered region(s)
  of the biopolymer. Portions of the macromolecule are often mobile and
  disordered,  hence they are excluded in calculating the statistics. To define
  the range(s) over which the statistics are calculated, enter the beginning
  residue number(s): e.g. if the regions used were 5-32 and 41-69, enter 5,41
;

   #
   _item.name            "_pdbx_nmr_ensemble_rms.residue_range_begin"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
      5  
     41  
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.residue_range_begin"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.chain_range_begin
   _item_description.description  "   The beginning chain id."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.chain_range_begin"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.chain_range_begin"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.residue_range_end
   _item_description.description  "   The ending residue number: e.g. 32,69."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.residue_range_end"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     32  
     69  
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.residue_range_end"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.chain_range_end
   _item_description.description  "   The ending chain id:"
   #
   _item.name            "_pdbx_nmr_ensemble_rms.chain_range_end"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.chain_range_end"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.atom_type
   _item_description.description  
; Statistics are often calculated over only some of the atoms,
  e.g. backbone, or heavy atoms. Describe which type of atoms are used for
  the statistical analysis.
;

   #
   _item.name            "_pdbx_nmr_ensemble_rms.atom_type"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "backbone atoms"  
     "heavy atoms"  
   #
   loop_
   _item_enumeration.value
     "backbone heavy atoms"  
     "side chain heavy atoms"  
     "all heavy atoms"  
     "all atoms"  
     "all backbone atoms"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.atom_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.distance_rms_dev
   _item_description.description  "  The distance rmsd to the mean structure for the ensemble of structures."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.distance_rms_dev"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.22
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.distance_rms_dev"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.distance_rms_dev_error
   _item_description.description  " The error in the distance rmsd."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.distance_rms_dev_error"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.07
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.distance_rms_dev_error"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.covalent_bond_rms_dev
   _item_description.description  "   The covalent bond rmsd to the target value for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.covalent_bond_rms_dev"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.0066
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.covalent_bond_rms_dev_error
   _item_description.description  "   The error in the covalent bond rmsd."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.covalent_bond_rms_dev_error"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.0001
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev_error"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.bond_angle_rms_dev
   _item_description.description  "   The bond angle rmsd to the target values for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.bond_angle_rms_dev"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  0.60
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.bond_angle_rms_dev"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.bond_angle_rms_dev_error
   _item_description.description  "   The error in the bond angle rmsd."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.bond_angle_rms_dev_error"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  0.01
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.bond_angle_rms_dev_error"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev
   _item_description.description  "   The improper torsion angle rmsd to the target values for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  0.64
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_dev"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error
   _item_description.description  "   The error in the improper torsion angle rmsd."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  0.04
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev
   _item_description.description  "   The peptide planarity rmsd."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.11
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev_error
   _item_description.description  "   The error in the peptide planarity rmsd."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev_error"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.05
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev_error"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev
   _item_description.description  "   The dihedral angle rmsd to the target values for the ensemble."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  0.66
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev_error
   _item_description.description  "   The error of the rmsd dihedral angles."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev_error"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  0.07
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev_error"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_ensemble_rms.coord_average_rmsd_method
   _item_description.description  "   Describe the method for calculating the coordinate average rmsd."
   #
   _item.name            "_pdbx_nmr_ensemble_rms.coord_average_rmsd_method"
   _item.category_id     pdbx_nmr_ensemble_rms
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Replace with item example text"
   #
   _item_aliases.alias_name  "_rcsb_nmr_ensemble_rms.coord_average_rmsd_method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_representative
   _category.description     
; An average structure is often calculated in addition to the ensemble, or one
  of the ensemble is selected as a representative structure. This section
  describes selection of the representative structure.
;

   _category.id              pdbx_nmr_representative
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_representative.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  "   This example is drawn from the MCP-1 structure."
   _category_examples.case    
;
 _pdbx_nmr_representative.entry_id              1ABC
 _pdbx_nmr_representative.conformer_id          15
 _pdbx_nmr_representative.selection_criteria    'lowest energy'
;

   #
save_
#
save__pdbx_nmr_representative.entry_id
   _item_description.description  "    msd will assign the ID."
   #
   _item.name            "_pdbx_nmr_representative.entry_id"
   _item.category_id     pdbx_nmr_representative
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nmr_representative.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_nmr_representative.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_representative.conformer_id
   _item_description.description  
;   If a member of the ensemble has been selected as a representative
    structure, identify it by its model number.
;

   #
   _item.name            "_pdbx_nmr_representative.conformer_id"
   _item.category_id     pdbx_nmr_representative
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_representative.conformer_id"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_representative.conformer_id"
   _pdbx_item_description.description  "Please give the model number of the conformer selected as a representative structure"
   #
   _pdbx_item_type.name  "_pdbx_nmr_representative.conformer_id"
   _pdbx_item_type.code  int
   #
   _pdbx_item_range.name     "_pdbx_nmr_representative.conformer_id"
   _pdbx_item_range.minimum  0
   _pdbx_item_range.maximum  .
   #
   _item_examples.case  15
   #
   _item_aliases.alias_name  "_rcsb_nmr_representative.conformer_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_representative.selection_criteria
   _item_description.description  
;
By highlighting the appropriate choice(s), describe the criteria used to
select this structure as a representative structure, or if an average
structure has been calculated describe how this was done.
;

   #
   _item.name            "_pdbx_nmr_representative.selection_criteria"
   _item.category_id     pdbx_nmr_representative
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_representative.selection_criteria"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_representative.selection_criteria"
   _pdbx_item_description.description  "Select the appropriate phrase to describe the criteria used to select this as the representative structure. Or, if an average structure has been calculated, describe the method used to do this."
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_representative.selection_criteria"  medoid                         "most similar to other models"  
     "_pdbx_nmr_representative.selection_criteria"  "closest to the average"       .  
     "_pdbx_nmr_representative.selection_criteria"  "lowest energy"                .  
     "_pdbx_nmr_representative.selection_criteria"  "target function"              .  
     "_pdbx_nmr_representative.selection_criteria"  "fewest violations"            .  
     "_pdbx_nmr_representative.selection_criteria"  "minimized average structure"  .  
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_representative.selection_criteria"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   _item_examples.case  
;
The structure closest to the average.
The structure with the lowest energy was selected.
The structure with the fewest number of violations was selected.
A minimized average structure was calculated.
;

   #
   _item_aliases.alias_name  "_rcsb_nmr_representative.selection_criteria"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_refine
   _category.description     
;
Describe the method and details of the refinement of the deposited structure.
;

   _category.id              pdbx_nmr_refine
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_refine.entry_id"  
     "_pdbx_nmr_refine.software_ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  "   This example is drawn from the MCP-1 structure."
   _category_examples.case    
;
  loop_
  _pdbx_nmr_refine.entry_id
  _pdbx_nmr_refine.method	
  _pdbx_nmr_refine.software_ordinal 	
  1ABC 'torsion angle dynamics' 1
;

   #
save_
#
save__pdbx_nmr_refine.entry_id
   _item_description.description  
;   You can leave this blank as an ID will be assigned by the RCSB
    to the constraint file.
;

   #
   _item.name            "_pdbx_nmr_refine.entry_id"
   _item.category_id     pdbx_nmr_refine
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nmr_refine.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_nmr_refine.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_refine.method
   _item_description.description  "   The method used to determine the structure."
   #
   _item.name            "_pdbx_nmr_refine.method"
   _item.category_id     pdbx_nmr_refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
  distance geometry
  simulated annealing
  molecular dynamics
  matrix relaxation
  torsion angle dynamics
;

   #
   _pdbx_item.name            "_pdbx_nmr_refine.method"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_refine.method"  "distance geometry"                           .  
     "_pdbx_nmr_refine.method"  "DGSA-distance geometry simulated annealing"  .  
     "_pdbx_nmr_refine.method"  "simulated annealing"                         .  
     "_pdbx_nmr_refine.method"  "molecular dynamics"                          .  
     "_pdbx_nmr_refine.method"  "matrix relaxation"                           .  
     "_pdbx_nmr_refine.method"  "torsion angle dynamics"                      .  
     "_pdbx_nmr_refine.method"  na                                            .  
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_refine.method"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   _pdbx_item_examples.name    "_pdbx_nmr_refine.method"
   _pdbx_item_examples.case    "simulated annealing"
   _pdbx_item_examples.detail  .
   #
   _item_aliases.alias_name  "_rcsb_nmr_refine.method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_refine.details
   _item_description.description  "   Additional details about the NMR refinement."
   #
   _item.name            "_pdbx_nmr_refine.details"
   _item.category_id     pdbx_nmr_refine
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
Additional comments about the NMR refinement can be placed here, e.g.
the structures are based on a total of 3344 restraints, 3167 are NOE-derived
distance constraints, 68 dihedral angle restraints,109 distance restraints
from hydrogen bonds.
;

   #
   _item_aliases.alias_name  "_rcsb_nmr_refine.details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_nmr_force_constants
   _category.description     
;
The final force constants, including units, employed for the various
experimental constraints, covalent geometry constraints, and the non-bonded
interaction terms in the target function used for simulated annealing.
;

   _category.id              pdbx_nmr_force_constants
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_force_constants.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  
;
This example is taken from a study of BAF, a dimeric DNA binding protein.
The final force constants in the target function used for simulated
annealing are:  Experimental Constraint terms: Distance (NOE,H-bonds),
Torsion angles, J coupling, 13C shifts, 1H shifts, Dipolar coupling,
D isotope shifts Covalent Geometry Constraint terms: Bond lengths,
Angles, Impropers Non-bonded Interaction terms: van der Waals,
Type of van der Waals term, Conformational database potential,
Radius of gyration.
;

   _category_examples.case    
;
 _pdbx_nmr_force_constants.entry_id                                      1ABC
 _pdbx_nmr_force_constants.exptl_distance_term                            30.
 _pdbx_nmr_force_constants.exptl_distance_term_units                     'kcal/mol/A**2'
 _pdbx_nmr_force_constants.exptl_torsion_angles_term                      200.
 _pdbx_nmr_force_constants.exptl_torsion_angles_term_units               'kcal/mol/rad**2'
 _pdbx_nmr_force_constants.exptl_J_coupling_term                          1.
 _pdbx_nmr_force_constants.exptl_J_coupling_term_units                   'kcal/mol/Hz**2'
 _pdbx_nmr_force_constants.exptl_13C_shift_term                           0.5
 _pdbx_nmr_force_constants.exptl_13C_shift_term_units                    'kcal/mol/ppm**2'
 _pdbx_nmr_force_constants.exptl_1H_shift_term                            7.5
 _pdbx_nmr_force_constants.exptl_1H_shift_term_units                     'kcal/mol/ppm**2'
 _pdbx_nmr_force_constants.covalent_geom_bond_term                        1000.
 _pdbx_nmr_force_constants.covalent_geom_bond_term_units                  'kcal/mol/A**2'
 _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type       4.
 _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units 'kcal/mol/A**4'
;

   #
save_
#
save__pdbx_nmr_force_constants.entry_id
   _item_description.description  "   You can leave this blank as an ID will be assigned by the RCSB."
   #
   _item.name            "_pdbx_nmr_force_constants.entry_id"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nmr_force_constants.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_distance_term
   _item_description.description  
;  The final force constant for distance (NOEs) constraints
   term employed in the target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_distance_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  30
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_distance_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_distance_term_units
   _item_description.description  
;   The units for the force constant for the distance
    constraints term.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_distance_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  "kcal/mol/ A**2"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/A**2  "kilocalories per mole per square angstrom"  
     kJ/mol/nm**2   "kilojoules per mole per square nanometre"  
     other          "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_distance_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_torsion_angles_term
   _item_description.description  
;  The final force constant for the torsion angle term employed in
   the target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_torsion_angles_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  200
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_torsion_angles_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_torsion_angles_term_units
   _item_description.description  
;   The units for the force constant for the torsion angle
    constraints term.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_torsion_angles_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  kcal/mol/rad**2
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/rad**2  "kilocalories per mole per square radian"  
     kJ/mol/rad**2    "kilojoules per mole per square radian"  
     author           "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_torsion_angles_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_J_coupling_term
   _item_description.description  
;  The final force constant for J coupling term employed in the
   target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_J_coupling_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_J_coupling_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_J_coupling_term_units
   _item_description.description  "   The units for the force constant for the J coupling term."
   #
   _item.name            "_pdbx_nmr_force_constants.exptl_J_coupling_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  kcal/mol/Hz**2
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/Hz**2  "kilocalories per mole per square angstrom"  
     kJ/mol/Hz**2    "kilojoules per mole per square nanometre"  
     other           "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_J_coupling_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_13C_shift_term
   _item_description.description  
;  The final force constant for 13C shift constraints term employed
   in the target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_13C_shift_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.5
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_13C_shift_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_13C_shift_term_units
   _item_description.description  
;  The units for the force constant for the 13C shift constraints
   term.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_13C_shift_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  kcal/mol/ppm**2
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/ppm**2  "kilocalories per mole per part per million squared"  
     kJ/mol/ppm**2    "kilojoules per mole per part per million squared"  
     other            "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_13C_shift_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_1H_shift_term
   _item_description.description  
;  The final force constant for 1H shift constraints term employed
   in the target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_1H_shift_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  7.5
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_1H_shift_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_1H_shift_term_units
   _item_description.description  "   The units for the force constant for the 1H shift constraints term."
   #
   _item.name            "_pdbx_nmr_force_constants.exptl_1H_shift_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  kcal/mol/ppm**2
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/ppm**2  "kilocalories per mole per part per million squared"  
     kJ/mol/ppm**2    "kilojoules per mole per part per million squared"  
     other            "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_1H_shift_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_dipolar_coupling_term
   _item_description.description  
;  The final force constant for dipolar coupling constraint term
   employed in the target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_dipolar_coupling_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_dipolar_coupling_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_dipolar_coupling_term_units
   _item_description.description  
;   The units for the force constant for the dipolar coupling
    constraints term.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_dipolar_coupling_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  kcal/mol/Hz**2
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/Hz**2  "kilocalories per mole per Hertz squared"  
     kJ/mol/Hz**2    "kilojoules per mole per Hertz squared"  
     other           "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_dipolar_coupling_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_D_isotope_shift_term
   _item_description.description  
;  The final force constant for Deuterium isotope shift constraints
   term employed in the target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_D_isotope_shift_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.5
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_D_isotope_shift_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.exptl_D_isotope_shift_term_units
   _item_description.description  
;   The units for the force constant for the Deuterium isotope
    shift constraints term.
;

   #
   _item.name            "_pdbx_nmr_force_constants.exptl_D_isotope_shift_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  kcal/mol/ppb**2
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/ppb**2  "kilocalories per mole per part per billion squared"  
     kJ/mol/ppb**2    "kilojoules per mole per part per billion squared"  
     other            "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.exptl_D_isotope_shift_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.covalent_geom_bond_term
   _item_description.description  
;  The final force constant for the covalent geometry bond length
   constraints term employed in the target function used for simulated
   annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.covalent_geom_bond_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1000
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.covalent_geom_bond_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.covalent_geom_bond_term_units
   _item_description.description  
;   The units for the force constant for the covalent geometry bond
    length constraints term.
;

   #
   _item.name            "_pdbx_nmr_force_constants.covalent_geom_bond_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  kcal/mol/A**2
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/A**2  "kilocalories per mole per square angstrom"  
     kJ/mol/nm**2   "kilojoules per mole per square nanometre"  
     other          "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.covalent_geom_bond_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.covalent_geom_angles_term
   _item_description.description  
;  The final force constant for covalent geometry angle constraints
   term employed in the target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.covalent_geom_angles_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  500
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.covalent_geom_angles_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.covalent_geom_angles_term_units
   _item_description.description  
;   The units for the force constant for the covalent geometry angle
    constraints term.
;

   #
   _item.name            "_pdbx_nmr_force_constants.covalent_geom_angles_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  kcal/mol/rad**2
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/rad**2  "kilocalories per mole per radian squared"  
     kJ/mol/rad**2    "kilojoules per mole per radian squared"  
     other            "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.covalent_geom_angles_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.covalent_geom_impropers_term
   _item_description.description  
;  The final force constant for covalent geometry impropers
   contstraints term employed in the target function used for simulated
   annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.covalent_geom_impropers_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  500
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.covalent_geom_impropers_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.covalent_geom_impropers_term_units
   _item_description.description  
;   The units for the force constant for the covalent geometry
    impropers constraints term.
;

   #
   _item.name            "_pdbx_nmr_force_constants.covalent_geom_impropers_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  kcal/mol/rad**2
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/rad**2  "kilocalories per mole per radian squared"  
     kJ/mol/rad**2    "kilojoules per mole per radian squared"  
     other            "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.covalent_geom_impropers_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type
   _item_description.description  
;  The type of van der Waals term employed in the target function
   used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  quartic
   #
   loop_
   _item_enumeration.value
     quartic  
     other    
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term
   _item_description.description  
;  The force constant used for the non-bonded interaction van der Waals
   term employed in the target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  4
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units
   _item_description.description  "   The units for the force constant for the van der Waals term."
   #
   _item.name            "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  "kcal/mol/ A**4"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     kcal/mol/A**4  "kilocalories per mole per angstrom to the 4th power"  
     kJ/mol/nm**4   "kilojoules per mole per nanometre to the 4th power"  
     other          "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term
   _item_description.description  
;  The force constant used for the non-bonded interaction conformational
   database potential term employed in the target function used for simulated
   annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1.0
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.non-bonded_inter_conf_db_potential_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term
   _item_description.description  
;  The force constant used for the non-bonded interaction radius of
   gyration term employed in the target function used for simulated annealing.
;

   #
   _item.name            "_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  100
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units
   _item_description.description  "   The units for the force constant for the radius of gyration term."
   #
   _item.name            "_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units"
   _item.category_id     pdbx_nmr_force_constants
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  "kcal/mol/ A**2"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "kcal/mol/ A**2"  "kilocalories per mole per square angstrom"  
     "kJ/mol/ nm**4"   "kilojoules per mole per square nanometre"  
     other             "author added units"  
   #
   _item_aliases.alias_name  "_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_ndb_struct_conf_na
   _category.description     
;              Data items in the NDB_STRUCT_CONF_NA category
               describes secondary structure features in this entry.
;

   _category.id              ndb_struct_conf_na
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_ndb_struct_conf_na.entry_id"  
     "_ndb_struct_conf_na.feature"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
 loop_
 _ndb_struct_conf_na.entry_id
 _ndb_struct_conf_na.feature
 _ndb_struct_conf_na.feature_count
  rcsb000001  'double helix'           1
  rcsb000001  'b-form double helix'    1
  rcsb000001  'quadruple helix'        1
;

   #
save_
#
save__ndb_struct_conf_na.entry_id
   _item_description.description  
;              This data item is a pointer to _entry.id in the
               ENTRY category.
;

   #
   _item.name            "_ndb_struct_conf_na.entry_id"
   _item.category_id     ndb_struct_conf_na
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_ndb_struct_conf_na.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__ndb_struct_conf_na.feature
   _item_description.description  
;              This data item identifies a secondary structure
               feature of this entry.
;

   #
   _item.name            "_ndb_struct_conf_na.feature"
   _item.category_id     ndb_struct_conf_na
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "double helix"                     .  
     "a-form double helix"              .  
     "b-form double helix"              .  
     "z-form double helix"              .  
     "other right-handed double helix"  .  
     "triple helix"                     .  
     "quadruple helix"                  .  
     "parallel strands"                 .  
     "internal loop"                    .  
     "bulge loop"                       .  
     tetraloop                          .  
     "hairpin loop"                     .  
     "two-way junction"                 .  
     "three-way junction"               .  
     "four-way junction"                .  
     "mismatched base pair"             .  
   #
save_
#
save__ndb_struct_conf_na.feature_count
   _item_description.description  
;              This data item counts the number of occurences of
               this feature in this entry.
;

   #
   _item.name            "_ndb_struct_conf_na.feature_count"
   _item.category_id     ndb_struct_conf_na
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_ndb_struct_feature_na
   _category.description     
;              Data items in the NDB_STRUCT_FEATURE_NA category
               describes tertiary and other special structural
               features in this entry.
;

   _category.id              ndb_struct_feature_na
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_ndb_struct_feature_na.entry_id"  
     "_ndb_struct_feature_na.feature"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
 loop_
 _ndb_struct_feature_na.entry_id
 _ndb_struct_feature_na.feature
 _ndb_struct_feature_na.feature_count
  rcsb000001  'intercalated base'           1
  rcsb000001  'bent/kinked double helix'    1
;

   #
save_
#
save__ndb_struct_feature_na.entry_id
   _item_description.description  
;              This data item is a pointer to _entry.id in the
               ENTRY category.
;

   #
   _item.name            "_ndb_struct_feature_na.entry_id"
   _item.category_id     ndb_struct_feature_na
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_ndb_struct_feature_na.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__ndb_struct_feature_na.feature
   _item_description.description  
;              This data item identifies a structural
               feature of this entry.
;

   #
   _item.name            "_ndb_struct_feature_na.feature"
   _item.category_id     ndb_struct_feature_na
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     pseudoknot                     .  
     "intercalated base"            .  
     "backbone turn"                .  
     "intramolecular base triplet"  .  
     "ribose zipper"                .  
     "purine platform"              .  
     "bent/kinked double helix"     .  
   #
save_
#
save__ndb_struct_feature_na.feature_count
   _item_description.description  
;              This data item counts the number of occurences of
               this feature in this entry.
;

   #
   _item.name            "_ndb_struct_feature_na.feature_count"
   _item.category_id     ndb_struct_feature_na
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_ndb_struct_na_base_pair
   _category.description     
;              Data items in the NDB_STRUCT_NA_BASE_PAIR category record details
               of base pairing interactions.
;

   _category.id              ndb_struct_na_base_pair
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_ndb_struct_na_base_pair.model_number"  
     "_ndb_struct_na_base_pair.i_label_comp_id"  
     "_ndb_struct_na_base_pair.i_label_asym_id"  
     "_ndb_struct_na_base_pair.i_label_seq_id"  
     "_ndb_struct_na_base_pair.i_symmetry"  
     "_ndb_struct_na_base_pair.j_label_comp_id"  
     "_ndb_struct_na_base_pair.j_label_asym_id"  
     "_ndb_struct_na_base_pair.j_label_seq_id"  
     "_ndb_struct_na_base_pair.j_symmetry"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.case  
;
     loop_
    _ndb_struct_na_base_pair.model_number
    _ndb_struct_na_base_pair.i_label_comp_id
    _ndb_struct_na_base_pair.i_label_asym_id
    _ndb_struct_na_base_pair.i_label_seq_id
    _ndb_struct_na_base_pair.i_symmetry
    _ndb_struct_na_base_pair.j_label_comp_id
    _ndb_struct_na_base_pair.j_label_asym_id
    _ndb_struct_na_base_pair.j_label_seq_id
    _ndb_struct_na_base_pair.j_symmetry
    _ndb_struct_na_base_pair.shear
    _ndb_struct_na_base_pair.stretch
    _ndb_struct_na_base_pair.stagger
    _ndb_struct_na_base_pair.buckle
    _ndb_struct_na_base_pair.propeller
    _ndb_struct_na_base_pair.opening
     1 G A 1  1_555 C A 8  7_555   -0.396  -0.156 -0.018  -5.523  -6.752  -3.291
     1 G A 2  1_555 C A 7  7_555   -0.094  -0.220 -0.334  -4.727  -9.765   2.311
     1 G A 3  1_555 C A 6  7_555   -0.285  -0.239  0.008  -6.454 -12.575  -1.181
  #    ...
;

   #
save_
#
save__ndb_struct_na_base_pair.model_number
   _item_description.description  
;
               Describes the model number of the base pair.

               This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.model_number"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.model_number"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__ndb_struct_na_base_pair.pair_number
   _item_description.description  
;
               Sequential number of pair in the pair sequence.
;

   #
   _item.name            "_ndb_struct_na_base_pair.pair_number"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__ndb_struct_na_base_pair.pair_name
   _item_description.description  
;
               Text label for this base pair.
;

   #
   _item.name            "_ndb_struct_na_base_pair.pair_name"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__ndb_struct_na_base_pair.i_label_asym_id
   _item_description.description  
;
               Describes the asym id of the i-th base in the base pair.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.i_label_asym_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.i_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair.i_label_comp_id
   _item_description.description  
;
               Describes the component id of the i-th base in the base pair.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.i_label_comp_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.i_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__ndb_struct_na_base_pair.i_label_seq_id
   _item_description.description  
;
               Describes the sequence number of the i-th base in the base pair.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.i_label_seq_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.i_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair.i_symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               coordinates of the i-th base to generate the first partner
               in the base pair.
;

   #
   _item.name            "_ndb_struct_na_base_pair.i_symmetry"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__ndb_struct_na_base_pair.j_label_asym_id
   _item_description.description  
;
               Describes the asym id of the j-th base in the base pair.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.j_label_asym_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.j_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair.j_label_comp_id
   _item_description.description  
;
               Describes the component id of the j-th base in the base pair.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.j_label_comp_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.j_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__ndb_struct_na_base_pair.j_label_seq_id
   _item_description.description  
;
               Describes the sequence number of the j-th base in the base pair.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.j_label_seq_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.j_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair.j_symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               coordinates of the j-th base to generate the second partner
               in the base pair.
;

   #
   _item.name            "_ndb_struct_na_base_pair.j_symmetry"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__ndb_struct_na_base_pair.i_auth_asym_id
   _item_description.description  
;
               Describes the asym id of the i-th base in the base pair.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.i_auth_asym_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.i_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair.i_auth_seq_id
   _item_description.description  
;
               Describes the sequence number of the i-th base in the base pair.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.i_auth_seq_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.i_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair.i_PDB_ins_code
   _item_description.description  
;
               Describes the PDB insertion code of the i-th base in the base pair.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.i_PDB_ins_code"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__ndb_struct_na_base_pair.j_auth_asym_id
   _item_description.description  
;
               Describes the asym id of the j-th base in the base pair.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.j_auth_asym_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.j_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair.j_auth_seq_id
   _item_description.description  
;
               Describes the sequence number of the j-th base in the base pair.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.j_auth_seq_id"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair.j_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair.j_PDB_ins_code
   _item_description.description  
;
               Describes the PDB insertion code of the j-th base in the base pair.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair.j_PDB_ins_code"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__ndb_struct_na_base_pair.shear
   _item_description.description  
;
               The value of the base pair shear parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair.shear"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair.stretch
   _item_description.description  
;
               The value of the base pair stretch parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair.stretch"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair.stagger
   _item_description.description  
;
               The value of the base pair stagger parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair.stagger"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair.buckle
   _item_description.description  
;
               The value of the base pair buckle parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair.buckle"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair.propeller
   _item_description.description  
;
               The value of the base pair propeller parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair.propeller"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_struct_na_base_pair.propel"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__ndb_struct_na_base_pair.opening
   _item_description.description  
;
               The value of the base pair opening parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair.opening"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair.hbond_type_12
   _item_description.description  
;
               Base pair classification of Westhoff and Leontis.
;

   #
   _item.name            "_ndb_struct_na_base_pair.hbond_type_12"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__ndb_struct_na_base_pair.hbond_type_28
   _item_description.description  
;
               Base pair classification of Saenger
;

   #
   _item.name            "_ndb_struct_na_base_pair.hbond_type_28"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__ndb_struct_na_base_pair.hbond_type_leontis_westhof
   _item_description.description  
;
               Base pair classification of Leontis and Westhof.

	       The Leontis-Westhof classification system annotates
               basepairs according to the interacting edge used by
               each base (Watson-Crick, Hoogsteen, or Sugar), and
               glycosidic bond orientation (cis, trans).  For six of
               twelve classes, the correct Leontis-Westhof notation
               depends upon the order (i,j) of the identified
               nucleotides.

	       Leontis NB and Westhof E (2001) Geometric nomenclature
               and classification of RNA base pairs.  RNA 7:499-512.
               https://doi.org/10.1017/s1355838201002515

               Replacement for category item 
               _ndb_struct_na_base_pair.hbond_type_12. The older item
               encodes the 12 classes by a numerical index, without
               identifying the interacting edges used by each base in
               nucleotides i,j.
;

   #
   _item.name            "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"
   _item.category_id     ndb_struct_na_base_pair
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  cWW  "LW#1 cis,   Watson-Crick i/Watson-Crick j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  tWW  "LW#2 trans, Watson-Crick i/Watson-Crick j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  cWH  "LW#3  cis, Watson-Crick i/Hoogsteen j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  cHW  "LW#3r cis, Hoogsteen i/Watson-Crick j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  tWH  "LW#4  trans, Watson-Crick i/Hoogsteen j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  tHW  "LW#4r trans, Hoogsteen i/Watson-Crick j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  cWS  "LW#5  cis, Watson-Crick i/Sugar j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  cSW  "LW#5r cis, Sugar i/Watson-Crick j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  tWS  "LW#6  trans, Watson-Crick i/Sugar j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  tSW  "LW#6r trans, Sugar i/Watson-Crick j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  cHH  "LW#7 cis,   Hoogsteen i/Hoogsteen j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  tHH  "LW#8 trans, Hoogsteen i/Hoogsteen j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  cHS  "LW#9  cis, Hoogsteen i/Sugar j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  cSH  "LW#9r cis, Sugar i/Hoogsteen j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  tHS  "LW#10  trans, Hoogsteen i/Sugar j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  tSH  "LW#10r trans, Sugar i/Hoogsteen j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  cSS  "LW#11 cis,   Sugar i/Sugar j"  
     "_ndb_struct_na_base_pair.hbond_type_leontis_westhof"  tSS  "LW#12 trans, Sugar i/Sugar j"  
   #
save_
#
save_ndb_struct_na_base_pair_step
   _category.description     
;              Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details
               of base pair step interactions.
;

   _category.id              ndb_struct_na_base_pair_step
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_ndb_struct_na_base_pair_step.model_number"  
     "_ndb_struct_na_base_pair_step.i_label_comp_id_1"  
     "_ndb_struct_na_base_pair_step.i_label_asym_id_1"  
     "_ndb_struct_na_base_pair_step.i_label_seq_id_1"  
     "_ndb_struct_na_base_pair_step.i_symmetry_1"  
     "_ndb_struct_na_base_pair_step.j_label_comp_id_1"  
     "_ndb_struct_na_base_pair_step.j_label_asym_id_1"  
     "_ndb_struct_na_base_pair_step.j_label_seq_id_1"  
     "_ndb_struct_na_base_pair_step.j_symmetry_1"  
     "_ndb_struct_na_base_pair_step.i_label_comp_id_2"  
     "_ndb_struct_na_base_pair_step.i_label_asym_id_2"  
     "_ndb_struct_na_base_pair_step.i_label_seq_id_2"  
     "_ndb_struct_na_base_pair_step.i_symmetry_2"  
     "_ndb_struct_na_base_pair_step.j_label_comp_id_2"  
     "_ndb_struct_na_base_pair_step.j_label_asym_id_2"  
     "_ndb_struct_na_base_pair_step.j_label_seq_id_2"  
     "_ndb_struct_na_base_pair_step.j_symmetry_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.case  
;
     loop_
    _ndb_struct_na_base_pair_step.model_number
    _ndb_struct_na_base_pair_step.i_label_comp_id_1
    _ndb_struct_na_base_pair_step.i_label_asym_id_1
    _ndb_struct_na_base_pair_step.i_label_seq_id_1
    _ndb_struct_na_base_pair_step.i_symmetry_1
    _ndb_struct_na_base_pair_step.j_label_comp_id_1
    _ndb_struct_na_base_pair_step.j_label_asym_id_1
    _ndb_struct_na_base_pair_step.j_label_seq_id_1
    _ndb_struct_na_base_pair_step.j_symmetry_1
    _ndb_struct_na_base_pair_step.i_label_comp_id_2
    _ndb_struct_na_base_pair_step.i_label_asym_id_2
    _ndb_struct_na_base_pair_step.i_label_seq_id_2
    _ndb_struct_na_base_pair_step.i_symmetry_2
    _ndb_struct_na_base_pair_step.j_label_comp_id_2
    _ndb_struct_na_base_pair_step.j_label_asym_id_2
    _ndb_struct_na_base_pair_step.j_label_seq_id_2
    _ndb_struct_na_base_pair_step.j_symmetry_2
    _ndb_struct_na_base_pair_step.shift
    _ndb_struct_na_base_pair_step.slide
    _ndb_struct_na_base_pair_step.rise
    _ndb_struct_na_base_pair_step.tilt
    _ndb_struct_na_base_pair_step.roll
    _ndb_struct_na_base_pair_step.twist
     1 G A 1  1_555 C A 8  7_555 G A 2  1_555 C A 7  7_555  0.369 -1.414 3.339  3.056 9.755 33.530
     1 G A 2  1_555 C A 7  7_555 G A 3  1_555 C A 6  7_555  0.176 -1.672 3.371 -1.176 6.725 30.004
#    ...
;

   #
save_
#
save__ndb_struct_na_base_pair_step.model_number
   _item_description.description  
;
               Describes the model number of the base pair step.

               This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.model_number"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.model_number"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__ndb_struct_na_base_pair_step.step_number
   _item_description.description  
;
               The sequence number of this step in the step sequence.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.step_number"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__ndb_struct_na_base_pair_step.step_name
   _item_description.description  
;
               The text name of this step.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.step_name"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__ndb_struct_na_base_pair_step.i_label_asym_id_1
   _item_description.description  
;
               Describes the asym id of the i-th base in the first base pair
               of the step.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_label_asym_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_label_asym_id_1"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_label_comp_id_1
   _item_description.description  
;
               Describes the component id of the i-th base in the first base pair
               of the step.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_label_comp_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_label_comp_id_1"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_label_seq_id_1
   _item_description.description  
;
               Describes the sequence number of the i-th base in the first base pair
               of the step.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_label_seq_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_label_seq_id_1"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_symmetry_1
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               coordinates of the i-th base to generate the first partner
               in the first base pair of the step.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_symmetry_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__ndb_struct_na_base_pair_step.j_label_asym_id_1
   _item_description.description  
;
               Describes the asym id of the j-th base in the first base pair
               of the step.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_label_asym_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_label_asym_id_1"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_label_comp_id_1
   _item_description.description  
;
               Describes the component id of the j-th base in the first base pair
               of the step.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_label_comp_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_label_comp_id_1"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_label_seq_id_1
   _item_description.description  
;
               Describes the sequence number of the j-th base in the first base pair
               of the step.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_label_seq_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_label_seq_id_1"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_symmetry_1
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               coordinates of the j-th base to generate the second partner
               in the first base pair of the step.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_symmetry_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__ndb_struct_na_base_pair_step.i_label_asym_id_2
   _item_description.description  
;
               Describes the asym id of the i-th base in the second base pair
               of the step.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_label_asym_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_label_asym_id_2"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_label_comp_id_2
   _item_description.description  
;
               Describes the component id of the i-th base in the second base pair
               of the step.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_label_comp_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_label_comp_id_2"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_label_seq_id_2
   _item_description.description  
;
               Describes the sequence number of the i-th base in the second base pair
               of the step.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_label_seq_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_label_seq_id_2"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_symmetry_2
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               coordinates of the i-th base to generate the first partner
               in the second base pair of the step.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_symmetry_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__ndb_struct_na_base_pair_step.j_label_asym_id_2
   _item_description.description  
;
               Describes the asym id of the j-th base in the second base pair
               of the step.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_label_asym_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_label_asym_id_2"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_label_comp_id_2
   _item_description.description  
;
               Describes the component id of the j-th base in the second base pair
               of the step.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_label_comp_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_label_comp_id_2"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_label_seq_id_2
   _item_description.description  
;
               Describes the sequence number of the j-th base in the second base pair
               of the step.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_label_seq_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_label_seq_id_2"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_symmetry_2
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               coordinates of the j-th base to generate the second partner
               in the second base pair of the step.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_symmetry_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
save_
#
save__ndb_struct_na_base_pair_step.i_auth_asym_id_1
   _item_description.description  
;
               Describes the author's asym id of the i-th base in the first
               base pair of the step.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_auth_asym_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_auth_seq_id_1
   _item_description.description  
;
               Describes the author's sequence number of the i-th base in the
               first base pair of the step.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_auth_seq_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_PDB_ins_code_1
   _item_description.description  
;
               Describes the PDB insertion code of the i-th base in the
               first base pair of the step.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
               the ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_PDB_ins_code_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__ndb_struct_na_base_pair_step.j_auth_asym_id_1
   _item_description.description  
;
               Describes the author's asym id of the j-th base in the first
               base pair of the step.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_auth_asym_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_auth_seq_id_1
   _item_description.description  
;
               Describes the author's sequence number of the j-th base in the
               first base pair of the step.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_auth_seq_id_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_PDB_ins_code_1
   _item_description.description  
;
               Describes the PDB insertion code of the j-th base in the
               first base pair of the step.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
               the ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_PDB_ins_code_1"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__ndb_struct_na_base_pair_step.i_auth_asym_id_2
   _item_description.description  
;
               Describes the author's asym id of the i-th base in the second
               base pair of the step.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_auth_asym_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_auth_seq_id_2
   _item_description.description  
;
               Describes the author's sequence number of the i-th base in the
               second base pair of the step.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_auth_seq_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.i_auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.i_PDB_ins_code_2
   _item_description.description  
;
               Describes the PDB insertion code of the i-th base in the
               second base pair of the step.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
               the ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.i_PDB_ins_code_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__ndb_struct_na_base_pair_step.j_auth_asym_id_2
   _item_description.description  
;
               Describes the author's asym id of the j-th base in the second
               base pair of the step.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_auth_asym_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_auth_seq_id_2
   _item_description.description  
;
               Describes the author's sequence number of the j-th base in the
               second base pair of the step.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_auth_seq_id_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_ndb_struct_na_base_pair_step.j_auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__ndb_struct_na_base_pair_step.j_PDB_ins_code_2
   _item_description.description  
;
               Describes the PDB insertion code of the j-th base in the
               second base pair of the step.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
               the ATOM_SITE category.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.j_PDB_ins_code_2"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__ndb_struct_na_base_pair_step.shift
   _item_description.description  
;
               The value of the base pair step shift parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.shift"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.slide
   _item_description.description  
;
               The value of the base pair step slide parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.slide"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.rise
   _item_description.description  
;
               The value of the base pair step rise parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.rise"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.tilt
   _item_description.description  
;
               The value of the base pair step tilt parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.tilt"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.roll
   _item_description.description  
;
               The value of the base pair step roll parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.roll"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.twist
   _item_description.description  
;
               The value of the base pair step twist parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.twist"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.x_displacement
   _item_description.description  
;
               The value of the base pair step X displacement parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.x_displacement"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.y_displacement
   _item_description.description  
;
               The value of the base pair step Y displacement parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.y_displacement"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.helical_rise
   _item_description.description  
;
               The value of the base pair step helical rise parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.helical_rise"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.inclination
   _item_description.description  
;
               The value of the base pair step inclination parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.inclination"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.tip
   _item_description.description  
;
               The value of the base pair step twist parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.tip"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__ndb_struct_na_base_pair_step.helical_twist
   _item_description.description  
;
               The value of the base pair step helical twist parameter.
;

   #
   _item.name            "_ndb_struct_na_base_pair_step.helical_twist"
   _item.category_id     ndb_struct_na_base_pair_step
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save_ndb_original_ndb_coordinates
   _category.description     " Placeholder category for PDB coordinate data."
   _category.id              ndb_original_ndb_coordinates
   _category.mandatory_code  no
   #
   _category_key.name  "_ndb_original_ndb_coordinates.coord_section"
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
save_
#
save__ndb_original_ndb_coordinates.coord_section
   _item_description.description  "  Placeholder item to hold unparsed coordinate data."
   #
   _item.name            "_ndb_original_ndb_coordinates.coord_section"
   _item.category_id     ndb_original_ndb_coordinates
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_nonpoly
   _category.description     
;              The PDBX_ENTITY_NONPOLY category provides a mapping between
               entity and the nonpolymer component
;

   _category.id              pdbx_entity_nonpoly
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_nonpoly.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 3LTQ
;

   _category_examples.case    
;
    loop_
    _pdbx_entity_nonpoly.entity_id
    _pdbx_entity_nonpoly.name
    _pdbx_entity_nonpoly.comp_id
    2 'TERBIUM(III) ION' TB
    3 'ACETATE ION'      ACT
    4 'SULFATE ION'      SO4
    5 water              HOH
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  pdbx_entity_nonpoly
   #
save_
#
save__pdbx_entity_nonpoly.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_entity_nonpoly.entity_id"
   _item.category_id     pdbx_entity_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_nonpoly.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   _item_aliases.alias_name  "_rcsb_entity_nonpoly.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_nonpoly.comp_id
   _item_description.description  "              This data item is a pointer to _chem_comp.id in the CHEM_COMP category."
   #
   _item.name            "_pdbx_entity_nonpoly.comp_id"
   _item.category_id     pdbx_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_entity_nonpoly.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
   _item_aliases.alias_name  "_rcsb_entity_nonpoly.comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_entity_nonpoly.name
   _item_description.description  "              A name for the non-polymer entity"
   #
   _item.name            "_pdbx_entity_nonpoly.name"
   _item.category_id     pdbx_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_rcsb_entity_nonpoly.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_phasing_dm
   _category.description     
;              Data items in the PDBX_PHASING_DM category record details about
               density modification
;

   _category.id              pdbx_phasing_dm
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_phasing_dm.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - density modification from resolve
;

   _category_examples.case    
;
    _pdbx_phasing_dm.entry_id          ABC001
    _pdbx_phasing_dm.fom_acentric      0.85
    _pdbx_phasing_dm.fom_centric       0.79
    _pdbx_phasing_dm.fom               0.85
    _pdbx_phasing_dm.reflns_acentric   11351
    _pdbx_phasing_dm.reflns_centric    1135
    _pdbx_phasing_dm.reflns            12486
;

   #
save_
#
save__pdbx_phasing_dm.entry_id
   _item_description.description  "      The value of _pdbx_phasing_dm.entry_id identifies the data block."
   #
   _item.name            "_pdbx_phasing_dm.entry_id"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.method
   _item_description.description  
;      The value of _pdbx_phasing_dm.method identifies the method used for
       density modification
;

   #
   _item.name            "_pdbx_phasing_dm.method"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.mask_type
   _item_description.description  
;      The value of _pdbx_phasing_dm.mask_type  identifies the type of mask used for
       density modification
;

   #
   _item.name            "_pdbx_phasing_dm.mask_type"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.mask_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.fom_acentric
   _item_description.description  
;      The value of _pdbx_phasing_dm.fom_acentric  identifies the figure of merit
       for acentric data
;

   #
   _item.name            "_pdbx_phasing_dm.fom_acentric"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.fom_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.fom_centric
   _item_description.description  
;      The value of _pdbx_phasing_dm.fom_centric  identifies the figure of merit
       for acentric data
;

   #
   _item.name            "_pdbx_phasing_dm.fom_centric"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.fom_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.fom
   _item_description.description  
;      The value of _pdbx_phasing_dm.fom identifies the figure of merit
       for all the data
;

   #
   _item.name            "_pdbx_phasing_dm.fom"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.fom"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.reflns_acentric
   _item_description.description  
;      The value of _pdbx_phasing_dm.reflns_acentric  identifies the number
       of acentric reflections.
;

   #
   _item.name            "_pdbx_phasing_dm.reflns_acentric"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.reflns_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.reflns_centric
   _item_description.description  
;      The value of _pdbx_phasing_dm.reflns_centric  identifies the number
       of centric reflections.
;

   #
   _item.name            "_pdbx_phasing_dm.reflns_centric"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.reflns_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.reflns
   _item_description.description  
;      The value of _pdbx_phasing_dm.reflns  identifies the number
       of centric and acentric reflections.
;

   #
   _item.name            "_pdbx_phasing_dm.reflns"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.reflns"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.delta_phi_initial
   _item_description.description  
;      The value of _pdbx_phasing_dm.delta_phi_initial  identifies phase difference
       before density modification
;

   #
   _item.name            "_pdbx_phasing_dm.delta_phi_initial"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.delta_phi_initial"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm.delta_phi_final
   _item_description.description  
;      The value of _pdbx_phasing_dm.delta_phi_final  identifies phase difference
       after density modification
;

   #
   _item.name            "_pdbx_phasing_dm.delta_phi_final"
   _item.category_id     pdbx_phasing_dm
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm.delta_phi_final"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_phasing_dm_shell
   _category.description     
;              Data items in the PDBX_PHASING_DM_SHELL category record details about
               density modification in resolution shell.
;

   _category.id              pdbx_phasing_dm_shell
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_phasing_dm_shell.d_res_low"  
     "_pdbx_phasing_dm_shell.d_res_high"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - density modification with shells
;

   _category_examples.case    
;
   loop_
   _pdbx_phasing_dm_shell.d_res_low
   _pdbx_phasing_dm_shell.d_res_high
   _pdbx_phasing_dm_shell.reflns
   _pdbx_phasing_dm_shell.fom
   _pdbx_phasing_dm_shell.delta_phi_final
   100.00 7.73 502 0.879 24.7
   7.73   6.24 506 0.857 29.2
   6.24   5.50 504 0.838 29.2
   5.50   5.02 502 0.851 25.3
   5.02   4.67 503 0.831 22.7
#   .......
;

   #
save_
#
save__pdbx_phasing_dm_shell.d_res_high
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.d_res_high  identifies high resolution
;

   #
   _item.name            "_pdbx_phasing_dm_shell.d_res_high"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.d_res_high"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm_shell.d_res_low
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.d_res_low  identifies low resolution
;

   #
   _item.name            "_pdbx_phasing_dm_shell.d_res_low"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.d_res_low"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm_shell.fom_acentric
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.fom_acentric  identifies the figure of merit
       for acentric data with resolution shells
;

   #
   _item.name            "_pdbx_phasing_dm_shell.fom_acentric"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.fom_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm_shell.fom_centric
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.fom_centric  identifies the figure of merit
       for centric data with resolution shells.
;

   #
   _item.name            "_pdbx_phasing_dm_shell.fom_centric"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.fom_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm_shell.fom
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.fom identifies the figure of merit
       for all the data with resolution shells.
;

   #
   _item.name            "_pdbx_phasing_dm_shell.fom"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.fom"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm_shell.reflns_acentric
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.reflns_acentric  identifies the number
       of acentric reflections with resolution shells.
;

   #
   _item.name            "_pdbx_phasing_dm_shell.reflns_acentric"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.reflns_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm_shell.reflns_centric
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.reflns_centric  identifies the number
       of centric reflections with resolution shells.
;

   #
   _item.name            "_pdbx_phasing_dm_shell.reflns_centric"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.reflns_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm_shell.reflns
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.reflns  identifies the number
       of centric and acentric reflections with resolution shells.
;

   #
   _item.name            "_pdbx_phasing_dm_shell.reflns"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.reflns"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm_shell.delta_phi_initial
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.delta_phi_initial  identifies phase difference
       before density modification with resolution shells.
;

   #
   _item.name            "_pdbx_phasing_dm_shell.delta_phi_initial"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.delta_phi_initial"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_dm_shell.delta_phi_final
   _item_description.description  
;      The value of _pdbx_phasing_dm_shell.delta_phi_final  identifies phase difference
       after density modification with resolution shells.
;

   #
   _item.name            "_pdbx_phasing_dm_shell.delta_phi_final"
   _item.category_id     pdbx_phasing_dm_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_dm_shell.delta_phi_final"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_d_res_low
   _item_description.description  
;              _phasing_MAD.pdbx_d_res_low records the lowest resolution
               for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_d_res_low"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_d_res_low"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_d_res_high
   _item_description.description  
;              _phasing_MAD.pdbx_d_res_high records the highest resolution
               for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_d_res_high"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_d_res_high"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_reflns_acentric
   _item_description.description  
;              _phasing_MAD.pdbx_reflns_acentric records the number of
               acentric reflections for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_reflns_acentric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_reflns_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_reflns_centric
   _item_description.description  
;              _phasing_MAD.pdbx_reflns_centric records the number of
               centric reflections for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_reflns_centric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_reflns_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_reflns
   _item_description.description  
;              _phasing_MAD.pdbx_reflns records the number of
               reflections used for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_reflns"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_reflns"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_fom_acentric
   _item_description.description  
;              _phasing_MAD.pdbx_fom_acentric  records the figure of merit
               using acentric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_fom_acentric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_fom_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_fom_centric
   _item_description.description  
;              _phasing_MAD.pdbx_fom_centric  records the figure of merit
               using centric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_fom_centric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_fom_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_fom
   _item_description.description  
;              _phasing_MAD.pdbx_fom records the figure of merit
               for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_fom"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_fom"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_R_cullis_centric
   _item_description.description  
;              _phasing_MAD.pdbx_R_cullis_centric records R_cullis
               using centric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_R_cullis_centric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_R_cullis_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_R_cullis_acentric
   _item_description.description  
;              _phasing_MAD.pdbx_R_cullis_acentric records R_cullis
               using acentric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_R_cullis_acentric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_R_cullis_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_R_cullis
   _item_description.description  
;              _phasing_MAD.pdbx_R_cullis records R_cullis
               for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_R_cullis"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_R_cullis"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_R_kraut_centric
   _item_description.description  
;             _phasing_MAD.pdbx_R_kraut_centric records R_kraut
               using centric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_R_kraut_centric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_R_kraut_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_R_kraut_acentric
   _item_description.description  
;             _phasing_MAD.pdbx_R_kraut_acentric records R_kraut
               using acentric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_R_kraut_acentric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_R_kraut_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_R_kraut
   _item_description.description  
;             _phasing_MAD.pdbx_R_kraut records R_kraut
               for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_R_kraut"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_R_kraut"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_loc_centric
   _item_description.description  
;              _phasing_MAD.pdbx_loc_centric records lack of closure
               using centric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_loc_centric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_loc_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_loc_acentric
   _item_description.description  
;              _phasing_MAD.pdbx_loc_acentric records lack of closure
               using acentric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_loc_acentric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_loc_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_loc
   _item_description.description  
;              _phasing_MAD.pdbx_loc records lack of closure
               for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_loc"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_power_centric
   _item_description.description  
;              _phasing_MAD.pdbx_power_centric records phasing power
               using centric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_power_centric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_power_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_power_acentric
   _item_description.description  
;              _phasing_MAD.pdbx_power_acentric records phasing power
               using acentric data for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_power_acentric"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_power_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_power
   _item_description.description  
;              _phasing_MAD.pdbx_power records phasing power
               for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_power"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_power"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_number_data_sets
   _item_description.description  
;             _phasing_MAD.pdbx_loc records the number
               of data sets used for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_number_data_sets"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_number_data_sets"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD.pdbx_anom_scat_method
   _item_description.description  
;             _phasing_MAD.pdbx_anom_scat_method records the method
               used to locate anomalous scatterers for MAD phasing.
;

   #
   _item.name            "_phasing_MAD.pdbx_anom_scat_method"
   _item.category_id     phasing_MAD
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_phasing_MAD.pdbx_anom_scat_method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_phasing_MAD_shell
   _category.description     
;              Data items in the PDBX_PHASING_MAD_SHELL category record details about
               the phasing of the structure, when methods involving multiple
               anomalous dispersion techniques are involved (note: the
               values are overall, but broken down into shells of resolution)
;

   _category.id              pdbx_phasing_MAD_shell
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_phasing_MAD_shell.d_res_low"  
     "_pdbx_phasing_MAD_shell.d_res_high"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_phasing_MAD_shell.d_res_low
    _pdbx_phasing_MAD_shell.d_res_high
    _pdbx_phasing_MAD_shell.reflns_acentric
    _pdbx_phasing_MAD_shell.fom_acentric
    _pdbx_phasing_MAD_shell.reflns_centric
    _pdbx_phasing_MAD_shell.fom_centric
    22.60 7.77 64  0.886 23 0.641
    7.77  5.67 132 0.863 32 0.642
    5.67  4.68 182 0.842 27 0.737
    4.68  4.07 209 0.789 24 0.682
    4.07  3.65 246 0.772 27 0.633
    3.65  3.34 260 0.752 31 0.700
;

   #
save_
#
save__pdbx_phasing_MAD_shell.d_res_low
   _item_description.description  
;              _pdbx_phasing_MAD_shell.d_res_low records the lower resolution
               for the shell.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.d_res_low"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.d_res_low"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.d_res_high
   _item_description.description  
;              _pdbx_phasing_MAD_shell.d_res_high records the higher resolution
               for the shell.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.d_res_high"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.d_res_high"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.reflns_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.reflns_acentric records the number of
               acentric reflections for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.reflns_acentric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.reflns_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.reflns_centric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.reflns_centric records the number of
               centric reflections for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.reflns_centric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.reflns_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.reflns
   _item_description.description  
;              _pdbx_phasing_MAD_shell.reflns records the number of
               reflections used for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.reflns"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.reflns"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.fom_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.fom_acentric  records the figure of merit
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.fom_acentric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.fom_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.fom_centric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.fom_centric  records the figure of merit
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.fom_centric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.fom_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.fom
   _item_description.description  
;              _pdbx_phasing_MAD_shell.fom records the figure of merit
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.fom"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.fom"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.R_cullis_centric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.R_cullis_centric records R_cullis
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.R_cullis_centric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.R_cullis_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.R_cullis_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.R_cullis_acentric records R_cullis
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.R_cullis_acentric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.R_cullis_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.R_cullis
   _item_description.description  
;              _pdbx_phasing_MAD_shell.R_cullis records R_cullis
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.R_cullis"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.R_cullis"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.R_kraut_centric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.R_kraut_centric records R_kraut
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.R_kraut_centric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.R_kraut_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.R_kraut_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.r_kraut_acentric records R_kraut
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.R_kraut_acentric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.R_kraut_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.R_kraut
   _item_description.description  
;              _pdbx_phasing_MAD_shell.R_kraut records R_kraut
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.R_kraut"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.R_kraut"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.loc_centric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.loc_centric records lack of closure
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.loc_centric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.loc_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.loc_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.loc_acentric records lack of closure
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.loc_acentric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.loc_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.loc
   _item_description.description  
;              _pdbx_phasing_MAD_shell.loc records lack of closure
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.loc"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.power_centric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.power_centric records phasing powe
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.power_centric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.power_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.power_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_shell.power_acentric records phasing powe
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.power_acentric"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.power_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_shell.power
   _item_description.description  
;              _pdbx_phasing_MAD_shell.loc records phasing power
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_shell.power"
   _item.category_id     pdbx_phasing_MAD_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_shell.power"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_phasing_MAD_set
   _category.description     
;              Record details about each phasing set: (Note: the phasing
               set is different from data set. for example: if there are
               three data sets, the inflection point (IP), the peak (PK)
               and the high remote (HR), the combination of the phasing
               set will be IP_iso, PK_iso (the isomorphous repleacement
               with HR as 'native'), IP_ano, PK_ano and HR_ano (the
               anomalous difference with itself). Therefore, there are
               five set used for phasing.
;

   _category.id              pdbx_phasing_MAD_set
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_phasing_MAD_set.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 -  three wavelengths
;

   _category_examples.case    
;

    loop_
    _pdbx_phasing_MAD_set.id
    _pdbx_phasing_MAD_set.d_res_low
    _pdbx_phasing_MAD_set.d_res_high
    _pdbx_phasing_MAD_set.reflns_acentric
    _pdbx_phasing_MAD_set.reflns_centric
    _pdbx_phasing_MAD_set.R_cullis_acentric
    _pdbx_phasing_MAD_set.R_cullis_centric
    ISO_1 22.60 2.00 5387 471 0.000 0.000
    ISO_2 22.60 2.00 5365 469 0.803 0.718
    ISO_3 22.60 2.00 5317 460 0.658 0.500
    ANO_1 22.60 2.00 5278 0   0.841 0.000
    ANO_2 22.60 2.00 5083 0   0.649 0.000
    ANO_3 22.60 2.00 5329 0   0.829 0.000
;

   #
save_
#
save__pdbx_phasing_MAD_set.id
   _item_description.description  
;              _pdbx_phasing_MAD_set.id records phase set name
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.id"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.d_res_low
   _item_description.description  
;              _pdbx_phasing_MAD_set.d_res_low records the lowerest
               resolution for phasing set.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.d_res_low"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.d_res_low"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.d_res_high
   _item_description.description  
;              _pdbx_phasing_MAD_set.d_res_high records the highest resolution
               for the phasing set.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.d_res_high"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.d_res_high"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.number_of_sites
   _item_description.description  
;              _pdbx_phasing_MAD_set.number_of_sites records the number of site
               refined for the phasing set.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.number_of_sites"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.number_of_sites"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.reflns_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set.reflns_acentric records the number of
               acentric reflections for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.reflns_acentric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.reflns_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.reflns_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set.reflns_centric records the number of
               centric reflections for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.reflns_centric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.reflns_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.reflns
   _item_description.description  
;              _pdbx_phasing_MAD_set.reflns records the number of
               reflections used for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.reflns"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.reflns"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.fom_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set.fom_acentric  records the figure of merit
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.fom_acentric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.fom_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.fom_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set.fom_centric  records the figure of merit
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.fom_centric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.fom_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.fom
   _item_description.description  
;              _pdbx_phasing_MAD_set.fom records the figure of merit
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.fom"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.fom"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.R_cullis_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set.R_cullis_centric records R_cullis
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.R_cullis_centric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.R_cullis_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.R_cullis_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set.R_cullis_acentric records R_cullis
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.R_cullis_acentric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.R_cullis_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.R_cullis
   _item_description.description  
;              _pdbx_phasing_MAD_set.R_cullis records R_cullis
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.R_cullis"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.R_cullis"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.R_kraut_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set.R_kraut_centric records r_kraut
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.R_kraut_centric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.R_kraut_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.R_kraut_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set.r_kraut_acentric records r_kraut
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.R_kraut_acentric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.R_kraut_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.R_kraut
   _item_description.description  
;              _pdbx_phasing_MAD_set.R_kraut records R_kraut
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.R_kraut"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.R_kraut"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.loc_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set.loc_centric records lack of closure
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.loc_centric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.loc_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.loc_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set.loc_acentric records lack of closure
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.loc_acentric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.loc_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.loc
   _item_description.description  
;              _pdbx_phasing_MAD_set.loc records lack of closure
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.loc"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.power_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set.power_centric records phasing powe
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.power_centric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.power_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.power_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set.power_acentric records phasing powe
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.power_acentric"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.power_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set.power
   _item_description.description  
;              _pdbx_phasing_MAD_set.power records phasing power
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set.power"
   _item.category_id     pdbx_phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set.power"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_phasing_MAD_set_shell
   _category.description     
;              The same as category pdbx_phasing_MAD_set, but
               broken into shells.
;

   _category.id              pdbx_phasing_MAD_set_shell
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_phasing_MAD_set_shell.id"  
     "_pdbx_phasing_MAD_set_shell.d_res_low"  
     "_pdbx_phasing_MAD_set_shell.d_res_high"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 -  three wavelengths (SHARP example)
;

   _category_examples.case    
;

    loop_
    _pdbx_phasing_MAD_set_shell.id
    _pdbx_phasing_MAD_set_shell.d_res_low
    _pdbx_phasing_MAD_set_shell.d_res_high
    _pdbx_phasing_MAD_set_shell.reflns_acentric
    _pdbx_phasing_MAD_set_shell.reflns_centric
    _pdbx_phasing_MAD_set_shell.R_cullis_acentric
    _pdbx_phasing_MAD_set_shell.R_cullis_centric
    _pdbx_phasing_MAD_set_shell.power_acentric
    _pdbx_phasing_MAD_set_shell.power_centric
    ISO_1 22.60 7.77 64  23 0.000 0.000 0.000 0.000
    ISO_1 7.77  5.67 130 32 0.000 0.000 0.000 0.000
    ISO_1 5.67  4.68 182 27 0.000 0.000 0.000 0.000
    ISO_1 4.68  4.07 207 24 0.000 0.000 0.000 0.000
    ANO_1 22.60 7.77 62  0  0.610 0.000 1.804 0.000
    ANO_1 7.77  5.67 129 0  0.532 0.000 2.382 0.000
    ANO_1 5.67  4.68 178 0  0.673 0.000 1.858 0.000
    ANO_1 4.68  4.07 204 0  0.755 0.000 1.605 0.000
#    .........
;

   #
save_
#
save__pdbx_phasing_MAD_set_shell.id
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.id records phase set name
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.id"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.d_res_low
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.d_res_low records the lowerest
               resolution for phasing set.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.d_res_low"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.d_res_low"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.d_res_high
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.d_res_high records the highest resolution
               for the phasing set.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.d_res_high"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.d_res_high"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.reflns_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.reflns_acentric records the number of
               acentric reflections for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.reflns_acentric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.reflns_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.reflns_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.reflns_centric records the number of
               centric reflections for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.reflns_centric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.reflns_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.reflns
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.reflns records the number of
               reflections used for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.reflns"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.reflns"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.fom_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.fom_acentric  records the figure of merit
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.fom_acentric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.fom_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.fom_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.fom_centric  records the figure of merit
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.fom_centric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.fom_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.fom
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.fom records the figure of merit
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.fom"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.fom"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.R_cullis_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.R_cullis_centric records R_cullis
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.R_cullis_centric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.R_cullis_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.R_cullis_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.R_cullis_acentric records R_cullis
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.R_cullis_acentric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.R_cullis_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.R_cullis
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.R_cullis records R_cullis
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.R_cullis"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.R_cullis"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.R_kraut_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.R_kraut_centric records R_kraut
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.R_kraut_centric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.R_kraut_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.R_kraut_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.R_kraut_acentric records R_kraut
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.R_kraut_acentric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.R_kraut_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.R_kraut
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.R_kraut records R_kraut
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.R_kraut"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.R_kraut"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.loc_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.loc_centric records lack of closure
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.loc_centric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.loc_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.loc_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.loc_acentric records lack of closure
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.loc_acentric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.loc_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.loc
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.loc records lack of closure
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.loc"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.power_centric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.power_centric records phasing power
               using centric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.power_centric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.power_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.power_acentric
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.power_acentric records phasing power
               using acentric data for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.power_acentric"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.power_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_shell.power
   _item_description.description  
;              _pdbx_phasing_MAD_set_shell.power records phasing power
               for MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_shell.power"
   _item.category_id     pdbx_phasing_MAD_set_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_shell.power"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_phasing_MAD_set_site
   _category.description     
;              record the details (coordinates etc.) of anomalous scatters.

;

   _category.id              pdbx_phasing_MAD_set_site
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_phasing_MAD_set_site.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 -  anomalous scatters is Se
;

   _category_examples.case    
;

    loop_
    _pdbx_phasing_MAD_set_site.id
    _pdbx_phasing_MAD_set_site.atom_type_symbol
    _pdbx_phasing_MAD_set_site.Cartn_x
    _pdbx_phasing_MAD_set_site.Cartn_y
    _pdbx_phasing_MAD_set_site.Cartn_z
    _pdbx_phasing_MAD_set_site.b_iso
    _pdbx_phasing_MAD_set_site.occupancy
    1  SE 25.9407  -0.103471 17.4094 15.2561 1
    2  SE 30.6534  6.62359   9.93063 12.9102 1
    3  SE -3.26506 15.5546   53.9529 30.5239 1
#    .......
;

   #
save_
#
save__pdbx_phasing_MAD_set_site.id
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.id records the number of site
               obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.id"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.atom_type_symbol
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.atom_type_symbol records the name of site
               obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.atom_type_symbol"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.atom_type_symbol"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.Cartn_x
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.Cartn_x  records the X  Cartesian
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.Cartn_x"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.Cartn_x"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.Cartn_y
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.Cartn_y  records the Y  Cartesian
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.Cartn_y"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.Cartn_y"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.Cartn_z
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.Cartn_z  records the Z  Cartesian
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.Cartn_z"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.Cartn_z"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.Cartn_x_esd
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.Cartn_x_esd  records the estimated
               standard deviation X  Cartesian
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.Cartn_x_esd"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.Cartn_x_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.Cartn_y_esd
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.Cartn_y_esd  records the estimated
               standard deviation Y  Cartesian
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.Cartn_y_esd"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.Cartn_y_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.Cartn_z_esd
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.Cartn_z_esd  records the estimated
               standard deviation Z  Cartesian
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.Cartn_z_esd"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.Cartn_z_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.fract_x
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.fract_x  records the X  fractional
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.fract_x"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.fract_x"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.fract_y
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.fract_y  records the Y  fractional
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.fract_y"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.fract_y"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.fract_z
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.fract_z  records the Z  fractional
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.fract_z"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.fract_z"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.fract_x_esd
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.fract_x_esd  records the estimated
               standard deviation X  fractional
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.fract_x_esd"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.fract_x_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.fract_y_esd
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.fract_y_esd  records the estimated
               standard deviation Y  fractional
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.fract_y_esd"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.fract_y_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.fract_z_esd
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.fract_z_esd  records the estimated
               standard deviation Z  fractional
                coordinate of site obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.fract_z_esd"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.fract_z_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.b_iso
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.b_iso  records isotropic
               temperature factor parameterthe for the site
               obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.b_iso"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.b_iso"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.b_iso_esd
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.b_iso_esd  records estimated
               standard deviation of isotropic
               temperature factor parameterthe for the site
               obtained from MAD phasing.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.b_iso_esd"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.b_iso_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.occupancy
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.occupancy  records the fraction
               of the atom type presented at this site.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.occupancy"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.occupancy"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.occupancy_esd
   _item_description.description  
;              _pdbx_phasing_MAD_set_site.occupancy_esd  records estimated
               standard deviation of the fraction
               of the atom type presented at this site.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.occupancy_esd"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.occupancy_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD_set.pdbx_atom_type
   _item_description.description  "              record the type of heavy atoms which produce anomolous singal."
   #
   _item.name            "_phasing_MAD_set.pdbx_atom_type"
   _item.category_id     phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_phasing_MAD_set.pdbx_atom_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD_set.pdbx_f_prime_refined
   _item_description.description  "              record the refined f_prime (not from experiment)."
   #
   _item.name            "_phasing_MAD_set.pdbx_f_prime_refined"
   _item.category_id     phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD_set.pdbx_f_prime_refined"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MAD_set.pdbx_f_double_prime_refined
   _item_description.description  "              record the refined f_double_prime (not from experiment)."
   #
   _item.name            "_phasing_MAD_set.pdbx_f_double_prime_refined"
   _item.category_id     phasing_MAD_set
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MAD_set.pdbx_f_double_prime_refined"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.set_id
   _item_description.description  "              record the phasing set."
   #
   _item.name            "_pdbx_phasing_MAD_set_site.set_id"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.set_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MAD_set_site.occupancy_iso
   _item_description.description  
;              The relative real isotropic occupancy of the atom type
               present at this heavy-atom site in a given atom site.
;

   #
   _item.name            "_pdbx_phasing_MAD_set_site.occupancy_iso"
   _item.category_id     pdbx_phasing_MAD_set_site
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MAD_set_site.occupancy_iso"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_ls_restr_ncs.pdbx_ordinal
   _item_description.description  "              An ordinal index for the list of NCS restraints."
   #
   _item.name            "_refine_ls_restr_ncs.pdbx_ordinal"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_ls_restr_ncs.pdbx_ordinal"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_ls_restr_ncs.pdbx_type
   _item_description.description  "              The type of NCS restraint. (for example: tight positional)"
   #
   _item.name            "_refine_ls_restr_ncs.pdbx_type"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_refine_ls_restr_ncs.pdbx_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_ls_restr_ncs.pdbx_asym_id
   _item_description.description  "              A reference to  _struct_asym.id."
   #
   _item.name            "_refine_ls_restr_ncs.pdbx_asym_id"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_refine_ls_restr_ncs.pdbx_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_refine_ls_restr_ncs.pdbx_asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
save_
#
save__refine_ls_restr_ncs.pdbx_auth_asym_id
   _item_description.description  "              A reference to the PDB Chain ID"
   #
   _item.name            "_refine_ls_restr_ncs.pdbx_auth_asym_id"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_refine_ls_restr_ncs.pdbx_auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_linked.child_name   "_refine_ls_restr_ncs.pdbx_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__refine_ls_restr_ncs.pdbx_number
   _item_description.description  "              Records the number restraints in the contributing to the RMS statistic."
   #
   _item.name            "_refine_ls_restr_ncs.pdbx_number"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_ls_restr_ncs.pdbx_number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_description.name         "_refine_ls_restr_ncs.pdbx_number"
   _pdbx_item_description.description  "total number of atom pairs in the ncs group (in phenix) or total number of restraints in the ncs group (in refmacs)"
   #
save_
#
save__refine_ls_restr_ncs.pdbx_rms
   _item_description.description  "              Records the standard deviation in the restraint between NCS related domains."
   #
   _item.name            "_refine_ls_restr_ncs.pdbx_rms"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refine_ls_restr_ncs.pdbx_rms"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_ls_restr_ncs.pdbx_weight
   _item_description.description  "              Records the weight used for NCS restraint."
   #
   _item.name            "_refine_ls_restr_ncs.pdbx_weight"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refine_ls_restr_ncs.pdbx_weight"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ncs_dom_lim.pdbx_component_id
   _item_description.description  "             Record number of the NCS domain limit assignment."
   #
   _item.name            "_struct_ncs_dom_lim.pdbx_component_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_struct_ncs_dom_lim.pdbx_component_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__struct_ncs_dom_lim.pdbx_refine_code
   _item_description.description  "              record the refinement code number (from CCP4.)"
   #
   _item.name            "_struct_ncs_dom_lim.pdbx_refine_code"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_struct_ncs_dom_lim.pdbx_refine_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__refine_analyze.pdbx_Luzzati_d_res_high_obs
   _item_description.description  "              record the high resolution for calculating Luzzati statistics."
   #
   _item.name            "_refine_analyze.pdbx_Luzzati_d_res_high_obs"
   _item.category_id     refine_analyze
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refine_analyze.pdbx_Luzzati_d_res_high_obs"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR.pdbx_number_derivatives
   _item_description.description  "              The number of derivatives used in this phasing experiment."
   #
   _item.name            "_phasing_MIR.pdbx_number_derivatives"
   _item.category_id     phasing_MIR
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__phasing_MIR_shell.pdbx_loc_centric
   _item_description.description  "              record lack of closure from centric reflection for each shell."
   #
   _item.name            "_phasing_MIR_shell.pdbx_loc_centric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_shell.pdbx_loc_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_shell.pdbx_loc_acentric
   _item_description.description  "              record lack of closure from acentric reflection for each shell."
   #
   _item.name            "_phasing_MIR_shell.pdbx_loc_acentric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_shell.pdbx_loc_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_shell.pdbx_power_centric
   _item_description.description  "              record phasing power from centric reflection for each shell."
   #
   _item.name            "_phasing_MIR_shell.pdbx_power_centric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_shell.pdbx_power_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_shell.pdbx_power_acentric
   _item_description.description  "              record phasing power from acentric reflection for each shell."
   #
   _item.name            "_phasing_MIR_shell.pdbx_power_acentric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_shell.pdbx_power_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_shell.pdbx_R_kraut_centric
   _item_description.description  "              record R_Kraut from from centric reflection for each shell."
   #
   _item.name            "_phasing_MIR_shell.pdbx_R_kraut_centric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_shell.pdbx_R_kraut_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_shell.pdbx_R_kraut_acentric
   _item_description.description  "              record R_kraut from from acentric reflection for each shell."
   #
   _item.name            "_phasing_MIR_shell.pdbx_R_kraut_acentric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_shell.pdbx_R_kraut_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_shell.pdbx_R_cullis_centric
   _item_description.description  "              record R_Cullis from from centric reflection for each shell."
   #
   _item.name            "_phasing_MIR_shell.pdbx_R_cullis_centric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_shell.pdbx_R_cullis_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_shell.pdbx_R_cullis_acentric
   _item_description.description  "              record R_Cullis from from acentric reflection for each shell."
   #
   _item.name            "_phasing_MIR_shell.pdbx_R_cullis_acentric"
   _item.category_id     phasing_MIR_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_shell.pdbx_R_cullis_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_R_kraut_centric
   _item_description.description  "              record R_kraut obtained from centric data for each derivative."
   #
   _item.name            "_phasing_MIR_der.pdbx_R_kraut_centric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_R_kraut_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_R_kraut_acentric
   _item_description.description  "              record R_kraut obtained from acentric data for each derivative."
   #
   _item.name            "_phasing_MIR_der.pdbx_R_kraut_acentric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_R_kraut_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_R_kraut
   _item_description.description  "              record R_kraut obtained from all data data for each derivative."
   #
   _item.name            "_phasing_MIR_der.pdbx_R_kraut"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_R_kraut"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_loc_centric
   _item_description.description  
;              record lack of closure obtained from centric data for
               each derivative.
;

   #
   _item.name            "_phasing_MIR_der.pdbx_loc_centric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_loc_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_loc_acentric
   _item_description.description  
;              record lack of closure obtained from acentric data for
               each derivative.
;

   #
   _item.name            "_phasing_MIR_der.pdbx_loc_acentric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_loc_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_loc
   _item_description.description  
;              record lack of closure obtained from all data for
               each derivative.
;

   #
   _item.name            "_phasing_MIR_der.pdbx_loc"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_loc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_fom_centric
   _item_description.description  
;              record figure of merit obtained from centric data for
               each derivative.
;

   #
   _item.name            "_phasing_MIR_der.pdbx_fom_centric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_fom_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_fom_acentric
   _item_description.description  
;              record figure of merit obtained from acentric data for
               each derivative.
;

   #
   _item.name            "_phasing_MIR_der.pdbx_fom_acentric"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_fom_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_fom
   _item_description.description  
;              record figure of merit obtained from all data for
               each derivative.
;

   #
   _item.name            "_phasing_MIR_der.pdbx_fom"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_fom"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_power
   _item_description.description  "              record phasing power for each derivative."
   #
   _item.name            "_phasing_MIR_der.pdbx_power"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_power"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_R_cullis
   _item_description.description  "              record R_cullis for each derivative."
   #
   _item.name            "_phasing_MIR_der.pdbx_R_cullis"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_R_cullis"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der.pdbx_reflns
   _item_description.description  "              record number of reflections used for each derivative."
   #
   _item.name            "_phasing_MIR_der.pdbx_reflns"
   _item.category_id     phasing_MIR_der
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_phasing_MIR_der.pdbx_reflns"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_R_cullis_centric
   _item_description.description  
;              record R Cullis obtained from centric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_R_cullis_centric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_R_cullis_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_R_cullis_acentric
   _item_description.description  
;              record R Cullis obtained from acentric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_R_cullis_acentric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_R_cullis_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_R_kraut_centric
   _item_description.description  
;              record R Kraut obtained from centric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_R_kraut_centric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_R_kraut_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_R_kraut_acentric
   _item_description.description  
;              record R Kraut obtained from acentric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_R_kraut_acentric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_R_kraut_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_loc_centric
   _item_description.description  
;              record lack of closure obtained from centric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_loc_centric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_loc_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_loc_acentric
   _item_description.description  
;              record lack of closure obtained from acentric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_loc_acentric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_loc_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_power_centric
   _item_description.description  
;              record phasing power obtained from centric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_power_centric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_power_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_power_acentric
   _item_description.description  
;              record phasing power obtained from acentric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_power_acentric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_power_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_fom_centric
   _item_description.description  
;              record figure of merit obtained from centric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_fom_centric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_fom_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_fom_acentric
   _item_description.description  
;              record figure of merit obtained from acentric data for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_fom_acentric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_fom_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_reflns_centric
   _item_description.description  
;              record  number of centric reflections used for phasing for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_reflns_centric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_reflns_centric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__phasing_MIR_der_shell.pdbx_reflns_acentric
   _item_description.description  
;              record  number of acentric reflections used for phasing for each
               derivative, but broken into resolution shells
;

   #
   _item.name            "_phasing_MIR_der_shell.pdbx_reflns_acentric"
   _item.category_id     phasing_MIR_der_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_phasing_MIR_der_shell.pdbx_reflns_acentric"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save_pdbx_phasing_MR
   _category.description     
;              Data items in the PDBX_PHASING_MR category record details about
               molecular replacement.
;

   _category.id              pdbx_phasing_MR
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_phasing_MR.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     phasing_group    
   #
   _category_examples.detail  
;
    Example 1 - molecular replacement example from program CNS.
;

   _category_examples.case    
;
    _pdbx_phasing_MR.entry_id           ABC001
    _pdbx_phasing_MR.method_rotation   'real-space rotation search'
    _pdbx_phasing_MR.d_res_high_rotation 3.8
    _pdbx_phasing_MR.d_res_low_rotation  13.0
    _pdbx_phasing_MR.sigma_F_rotation    1.0
    _pdbx_phasing_MR.reflns_percent_rotation 97.8
    _pdbx_phasing_MR.method_translation  'gerneral using PC-refinement= e2e2'
    _pdbx_phasing_MR.d_res_high_translation 4.0
    _pdbx_phasing_MR.d_res_low_translation  15.0
    _pdbx_phasing_MR.sigma_F_translation  0
    _pdbx_phasing_MR.reflns_percent_translation 97.7
    _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc 0.586
    _pdbx_phasing_MR.packing  0.3086
;

   #
save_
#
save__pdbx_phasing_MR.entry_id
   _item_description.description  "      The value of _pdbx_phasing_MR.entry_id identifies the data block."
   #
   _item.name            "_pdbx_phasing_MR.entry_id"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.method_rotation
   _item_description.description  
;      The value of _pdbx_phasing_MR.method_rotation identifies the method
       used for rotation search. For example, the rotation method may be
       realspace,  fastdirect, or direct.
.
;

   #
   _item.name            "_pdbx_phasing_MR.method_rotation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.method_rotation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.d_res_high_rotation
   _item_description.description  
;      The value of _pdbx_phasing_MR.d_res_high_rotation identifies
       the highest resolution used for rotation search.
;

   #
   _item.name            "_pdbx_phasing_MR.d_res_high_rotation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.d_res_high_rotation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.d_res_low_rotation
   _item_description.description  
;      The value of _pdbx_phasing_MR.d_res_low_rotation identifies
       the lowest resolution used for rotation search.
;

   #
   _item.name            "_pdbx_phasing_MR.d_res_low_rotation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.d_res_low_rotation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.sigma_F_rotation
   _item_description.description  
;      The value of _pdbx_phasing_MR.sigma_F_rotation identifies the
       sigma cut off of structure factor used for rotation search.
;

   #
   _item.name            "_pdbx_phasing_MR.sigma_F_rotation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.sigma_F_rotation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.sigma_I_rotation
   _item_description.description  
;      The value of _pdbx_phasing_MR.sigma_I_rotation identifies the
       sigma cut off of intensity used for rotation search.
;

   #
   _item.name            "_pdbx_phasing_MR.sigma_I_rotation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.sigma_I_rotation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.reflns_percent_rotation
   _item_description.description  
;      The value of _pdbx_phasing_MR.reflns_percent_rotation identifies the
       completness of data used for rotation search.
;

   #
   _item.name            "_pdbx_phasing_MR.reflns_percent_rotation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.reflns_percent_rotation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.method_translation
   _item_description.description  
;      The value of _pdbx_phasing_MR.method_translation identifies the method
       used for translation search. For example in CNS, the translation method
       may be "general" or "phased" with PC refinement target using
       "fastf2f2" "e2e2" "e1e1" "f2f2" "f1f1" "residual" "vector".

.
;

   #
   _item.name            "_pdbx_phasing_MR.method_translation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.method_translation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.d_res_high_translation
   _item_description.description  
;      The value of _pdbx_phasing_MR.d_res_high_translation identifies
       the highest resolution used for translation search.
;

   #
   _item.name            "_pdbx_phasing_MR.d_res_high_translation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.d_res_high_translation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.d_res_low_translation
   _item_description.description  
;      The value of _pdbx_phasing_MR.d_res_low_translation identifies
       the lowest resolution used for translation search.
;

   #
   _item.name            "_pdbx_phasing_MR.d_res_low_translation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.d_res_low_translation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.sigma_F_translation
   _item_description.description  
;      The value of _pdbx_phasing_MR.sigma_F_translation identifies the
       sigma cut off of structure factor used for translation search.
;

   #
   _item.name            "_pdbx_phasing_MR.sigma_F_translation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.sigma_F_translation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.sigma_I_translation
   _item_description.description  
;      The value of _pdbx_phasing_MR.sigma_I_translation identifies the
       sigma cut off of intensity used for translation search.
;

   #
   _item.name            "_pdbx_phasing_MR.sigma_I_translation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.sigma_I_translation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.reflns_percent_translation
   _item_description.description  
;      The value of _pdbx_phasing_MR.reflns_percent_translation identifies the
       completness of data used for translation search.
;

   #
   _item.name            "_pdbx_phasing_MR.reflns_percent_translation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.reflns_percent_translation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.correlation_coeff_Io_to_Ic
   _item_description.description  
;      The value of _pdbx_phasing_MR.correlation_coeff_Io_to_Ic identifies
       the correlation between the observed and the calculated intensity
       (~|F|^2) after rotation and translation.
;

   #
   _item.name            "_pdbx_phasing_MR.correlation_coeff_Io_to_Ic"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.correlation_coeff_Io_to_Ic"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.correlation_coeff_Fo_to_Fc
   _item_description.description  
;      The value of _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc identifies
       the correlation between the observed and the calculated structure
       factor after rotation and translation.
;

   #
   _item.name            "_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.R_factor
   _item_description.description  
;      The value of _pdbx_phasing_MR.R_factor identifies the R factor
       (defined as uasual) after rotation and translation.
;

   #
   _item.name            "_pdbx_phasing_MR.R_factor"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.R_factor"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.R_rigid_body
   _item_description.description  
;      The value of _pdbx_phasing_MR.R_rigid_body identifies the R factor
       for rigid body refinement after rotation and translation.(In general,
       rigid body refinement has to be carried out after molecular
       replacement.
;

   #
   _item.name            "_pdbx_phasing_MR.R_rigid_body"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.R_rigid_body"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.packing
   _item_description.description  
;      The value of _pdbx_phasing_MR.packing identifies the packing of
       search model in the unit cell. Too many crystallographic contacts
       may indicate a bad search.
;

   #
   _item.name            "_pdbx_phasing_MR.packing"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.packing"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.model_details
   _item_description.description  
;      The value of _pdbx_phasing_MR.model_details records the details of
       model used. For example, the original model can be truncated by
       deleting side chains,  doubtful parts, using the monomer if the
       original model was an oligomer. The search model may be one
       domain of a large molecule. What is the pdb IDs.
;

   #
   _item.name            "_pdbx_phasing_MR.model_details"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_pdbx_phasing_MR.model_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_phasing_MR.native_set_id
   _item_description.description  
;              The data set that was treated as the native in this
               experiment.

               This data item is a pointer to _phasing_set.id in the
               PHASING_SET category.
;

   #
   _item.name            "_pdbx_phasing_MR.native_set_id"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_phasing_MR.native_set_id"
   _item_linked.parent_name  "_phasing_set.id"
   #
save_
#
save__phasing_set.pdbx_temp_details
   _item_description.description  
;      The value of _phasing_set.pdbx_temp_details describes any
       special details about the data collection temperature
       for this phasing data set.
;

   #
   _item.name            "_phasing_set.pdbx_temp_details"
   _item.category_id     phasing_set
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__phasing_set.pdbx_d_res_high
   _item_description.description  
;              The smallest value in angstroms for the interplanar spacings
               for the reflections in this shell. This is called the highest
               resolution.
;

   #
   _item.name            "_phasing_set.pdbx_d_res_high"
   _item.category_id     phasing_set
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__phasing_set.pdbx_d_res_low
   _item_description.description  
;              The highest value in angstroms for the interplanar spacings
               for the reflections in this shell. This is called the lowest
               resolution.
;

   #
   _item.name            "_phasing_set.pdbx_d_res_low"
   _item.category_id     phasing_set
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__refln.pdbx_anom_difference
   _item_description.description  
;              The amplitude difference of the Friedel pair,
               D(hkl) = F(hkl) - F(-h-k-l).
;

   #
   _item.name            "_refln.pdbx_anom_difference"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_anom_difference_sigma
   _item_description.description  
;              The standard deviation of the amplitude difference
               of the Friedel pair,  D(hkl) = F(hkl) - F(-h-k-l).
;

   #
   _item.name            "_refln.pdbx_anom_difference_sigma"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_I_plus
   _item_description.description  
;              The intensity of the I(h,k,l) partner of
               the Friedel pair.
;

   #
   _item.name            "_refln.pdbx_I_plus"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_I_minus
   _item_description.description  
;              The intensity of the I(-h,-k,-l) partner
               of the Friedel pair.
;

   #
   _item.name            "_refln.pdbx_I_minus"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_F_plus
   _item_description.description  "              The structure factor F(h,k,l) of the Friedel pair."
   #
   _item.name            "_refln.pdbx_F_plus"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_F_minus
   _item_description.description  "              The structure factor F(-h,-k,-l) of the Friedel pair."
   #
   _item.name            "_refln.pdbx_F_minus"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_I_plus_sigma
   _item_description.description  
;              The standard uncertainty (derived from measurement) of the
               intensity I(h,k,l) partner of the Friedel pair.
;

   #
   _item.name            "_refln.pdbx_I_plus_sigma"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_I_minus_sigma
   _item_description.description  
;              The standard uncertainty (derived from measurement) of the
               intensity I(-h,-k,-l) partner of the Friedel pair.
;

   #
   _item.name            "_refln.pdbx_I_minus_sigma"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_F_minus_sigma
   _item_description.description  
;              The standard uncertainty (derived from measurement) of the
               structure factor F(-h,-k,-l) of the Friedel pair.
;

   #
   _item.name            "_refln.pdbx_F_minus_sigma"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_F_plus_sigma
   _item_description.description  
;              The standard uncertainty (derived from measurement) of the
               structure factor F(h,k,l) of the Friedel pair.
;

   #
   _item.name            "_refln.pdbx_F_plus_sigma"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_HL_A_iso
   _item_description.description  
;              The isomorphous Hendrickson-Lattman coefficient A~iso~ for this
               reflection.

               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
                    Cryst. B26, 136-143.
;

   #
   _item.name            "_refln.pdbx_HL_A_iso"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_HL_B_iso
   _item_description.description  
;              The isomorphous Hendrickson-Lattman coefficient B~iso~ for this
               reflection.

               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
                    Cryst. B26, 136-143.
;

   #
   _item.name            "_refln.pdbx_HL_B_iso"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_HL_C_iso
   _item_description.description  
;              The isomorphous Hendrickson-Lattman coefficient C~iso~ for this
               reflection.

               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
                    Cryst. B26, 136-143.
;

   #
   _item.name            "_refln.pdbx_HL_C_iso"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_HL_D_iso
   _item_description.description  
;              The isomorphous Hendrickson-Lattman coefficient D~iso~ for this
               reflection.

               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
                    Cryst. B26, 136-143.
;

   #
   _item.name            "_refln.pdbx_HL_D_iso"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save_pdbx_refine_component
   _category.description     
;             Data items in the PDBX_REFINE_COMPONENT category record
              statistics of the final model relative to the density map.
;

   _category.id              pdbx_refine_component
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_refine_component.label_alt_id"  
     "_pdbx_refine_component.label_asym_id"  
     "_pdbx_refine_component.label_comp_id"  
     "_pdbx_refine_component.label_seq_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     refine_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
#--
;

   #
save_
#
save__pdbx_refine_component.label_alt_id
   _item_description.description  
;              A component of the identifier for the component.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_pdbx_refine_component.label_alt_id"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_refine_component.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_refine_component.label_asym_id
   _item_description.description  
;              A component of the identifier for the component.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_component.label_asym_id"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_refine_component.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_refine_component.label_comp_id
   _item_description.description  
;              A component of the identifier for the component.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_component.label_comp_id"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_refine_component.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_refine_component.label_seq_id
   _item_description.description  
;              A component of the identifier for the component.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_component.label_seq_id"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_refine_component.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_refine_component.auth_asym_id
   _item_description.description  
;              A component of the identifier for the component.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_component.auth_asym_id"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_refine_component.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_refine_component.auth_comp_id
   _item_description.description  
;              A component of the identifier for the component.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_component.auth_comp_id"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_refine_component.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_refine_component.auth_seq_id
   _item_description.description  
;              A component of the identifier for the component.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_component.auth_seq_id"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_refine_component.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_refine_component.PDB_ins_code
   _item_description.description  
;              A component of the identifier for the component.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_refine_component.PDB_ins_code"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_refine_component.B_iso
   _item_description.description  
;
      The average isotropic B factors for the group of atoms
      (e.g. residue or ligand, side chain, main chain).
      The B factors for each atom is given by _atom_site.B_iso_or_equiv
;

   #
   _item.name            "_pdbx_refine_component.B_iso"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.B_iso_main_chain
   _item_description.description  
;
      The average isotropic B factors for the group of atoms
      (e.g. residue or ligand, side chain, main chain).
      The B factors for each atom is given by _atom_site.B_iso_or_equiv
;

   #
   _item.name            "_pdbx_refine_component.B_iso_main_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.B_iso_side_chain
   _item_description.description  
;
      The average isotropic B factors for the group of atoms
      (e.g. residue or ligand, side chain, main chain).
      The B factors for each atom is given by _atom_site.B_iso_or_equiv
;

   #
   _item.name            "_pdbx_refine_component.B_iso_side_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.shift
   _item_description.description  
;
      The tendency of the group of atoms (e.g. residue
      or ligand, side chain, main chain)  to move away from its current position.

      Displacement of atoms from electron density is estimated from the
      difference (Fobs - Fcal) map. The displacement vector is the ratio of
      the gradient of difference density to the curvature. The amplitude of
      the displacement vector is an indicator of the positional error.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.shift"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.shift_side_chain
   _item_description.description  
;
      The tendency of the group of atoms (e.g. residue
      or ligand, side chain, main chain)  to move away from its current position.

      Displacement of atoms from electron density is estimated from the
      difference (Fobs - Fcal) map. The displacement vector is the ratio of
      the gradient of difference density to the curvature. The amplitude of
      the displacement vector is an indicator of the positional error.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.shift_side_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.shift_main_chain
   _item_description.description  
;
      The tendency of the group of atoms (e.g. residue
      or ligand, side chain, main chain)  to move away from its current position.

      Displacement of atoms from electron density is estimated from the
      difference (Fobs - Fcal) map. The displacement vector is the ratio of
      the gradient of difference density to the curvature. The amplitude of
      the displacement vector is an indicator of the positional error.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.shift_main_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.correlation
   _item_description.description  
;
      Correlation coefficient of electron density for each residue or ligand,
      side chain, main chain

      The density correlation coefficient is calculated for each component
      from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model
      map (Fcalc) - "Rcalc" :

      D_corr =  <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>)

          where <Robs> is the mean of "observed" densities of atoms of the
           component (backbone or side chain).

                <Rcalc> is the mean of "calculated" densities of
                 component atoms.

          The value of density for some atom from map R(x) is:

                   sum_i ( R(xi) * Ratom(xi - xa) )
          Dens =  ----------------------------------
                       sum_i ( Ratom(xi - xa) )

            where  Ratom(x) is atomic electron density for the x-th grid point.
                   xa - vector of the centre of atom.
                   xi - vector of the i-th point of grid.
                   Sum is taken over all grid points which have distance
                   from the center of the atom less than the Radius_limit.
                   For all atoms Radius_limit = 2.5 A.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.correlation"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.correlation_side_chain
   _item_description.description  
;
      Correlation coefficient of electron density for each residue or ligand,
      side chain, main chain

      The density correlation coefficient is calculated for each component
      from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model
      map (Fcalc) - "Rcalc" :

      D_corr =  <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>)

          where <Robs> is the mean of "observed" densities of atoms of the
           component (backbone or side chain).

                <Rcalc> is the mean of "calculated" densities of
                 component atoms.

          The value of density for some atom from map R(x) is:

                   sum_i ( R(xi) * Ratom(xi - xa) )
          Dens =  ----------------------------------
                       sum_i ( Ratom(xi - xa) )

            where  Ratom(x) is atomic electron density for the x-th grid point.
                   xa - vector of the centre of atom.
                   xi - vector of the i-th point of grid.
                   Sum is taken over all grid points which have distance
                   from the center of the atom less than the Radius_limit.
                   For all atoms Radius_limit = 2.5 A.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.correlation_side_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.correlation_main_chain
   _item_description.description  
;
      Correlation coefficient of electron density for each residue or ligand,
      side chain, main chain

      The density correlation coefficient is calculated for each component
      from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model
      map (Fcalc) - "Rcalc" :

      D_corr =  <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>)

          where <Robs> is the mean of "observed" densities of atoms of the
           component (backbone or side chain).

                <Rcalc> is the mean of "calculated" densities of
                 component atoms.

          The value of density for some atom from map R(x) is:

                   sum_i ( R(xi) * Ratom(xi - xa) )
          Dens =  ----------------------------------
                       sum_i ( Ratom(xi - xa) )

            where  Ratom(x) is atomic electron density for the x-th grid point.
                   xa - vector of the centre of atom.
                   xi - vector of the i-th point of grid.
                   Sum is taken over all grid points which have distance
                   from the center of the atom less than the Radius_limit.
                   For all atoms Radius_limit = 2.5 A.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.correlation_main_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.real_space_R
   _item_description.description  
;
      Real space R factor of electron density for each component,
      residue side chain, or main chain.

      The real space R factor is calculated by the equation

      R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]

      Where:
         Dobs is the observed  electron density,
         Dcal is the calculated  electron density,
              summation is for all the grid points

      Ref: Branden, C.I. & Jones, T.A. (1990).  Nature, 343, 687-689
;

   #
   _item.name            "_pdbx_refine_component.real_space_R"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.real_space_R_side_chain
   _item_description.description  
;
      Real space R factor of electron density for each component,
      residue side chain, or main chain.

      The real space R factor is calculated by the equation

      R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]

      Where:
         Dobs is the observed  electron density,
         Dcal is the calculated  electron density,
              summation is for all the grid points

      Ref: Branden, C.I. & Jones, T.A. (1990).  Nature, 343, 687-689
;

   #
   _item.name            "_pdbx_refine_component.real_space_R_side_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.real_space_R_main_chain
   _item_description.description  
;
      Real space R factor of electron density for each component,
      residue side chain, or main chain.

      The real space R factor is calculated by the equation

      R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]

      Where:
         Dobs is the observed  electron density,
         Dcal is the calculated  electron density,
              summation is for all the grid points

      Ref: Branden, C.I. & Jones, T.A. (1990).  Nature, 343, 687-689
;

   #
   _item.name            "_pdbx_refine_component.real_space_R_main_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.connect
   _item_description.description  
;
      The index of connectivity is the product of the (2Fobs-Fcal) electron
      density values for the backbone atoms (N, CA and C) divided by the
      average value for the structure. Low values (less than 1.0) of this
      index indicate breaks in the backbone electron density which may be
      due to flexibility of the chain or incorrect tracing.

      connect = [(D(xi)...D(xi))^(1/N)] /<D>_all

      Where:
      D(xi) = (2*Fobs - Fcal)
      <D>_all is the averaged value of density for the structure.
      The product is for N atoms of group.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.connect"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.density_index
   _item_description.description  
;
      The index of density is the product of the (2Fobs-Fcal) electron
      density values for the group of atoms divided by the average value
      for the structure. Low values (less than 1.0) may be problematic for
      model fitting.

      index = [(D(xi)...D(xi))^(1/N)] /<D>_all

      Where :
      D(xi) = (2*Fobs - Fcal)
      <D>_all is the averaged value of density for the structure.
      The product is for N atoms of group.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.density_index"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.density_index_main_chain
   _item_description.description  
;
      The index of density is the product of the (2Fobs-Fcal) electron
      density values for the group of atoms divided by the average value
      for the structure. Low values (less than 1.0) may be problematic for
      model fitting.

      index = [(D(xi)...D(xi))^(1/N)] /<D>_all

      Where :
      D(xi) = (2*Fobs - Fcal)
      <D>_all is the averaged value of density for the structure.
      The product is for N atoms of group.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.density_index_main_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.density_index_side_chain
   _item_description.description  
;
      The index of density is the product of the (2Fobs-Fcal) electron
      density values for the group of atoms divided by the average value
      for the structure. Low values (less than 1.0) may be problematic for
      model fitting.

      index = [(D(xi)...D(xi))^(1/N)] /<D>_all

      Where :
      D(xi) = (2*Fobs - Fcal)
      <D>_all is the averaged value of density for the structure.
      The product is for N atoms of group.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_pdbx_refine_component.density_index_side_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.density_ratio
   _item_description.description  
;
      The density ratio is similar to the density index, but summation of the
      density for the group is used for calculation.

      The ratio of density is the summation of the (2Fobs-Fcal) electron
      density values for the group of atoms divided by the average value
      for the structure. Low values (less than 0.4) of this ratio may be
      problematic for the group.


      index = [Sum~i D(xi)]/<D>_all

      Where:

      D(xi) = (2*Fobs - Fcal)
      <D>_all is the average value of density for the structure.
             The summation is for all the atoms of group.
;

   #
   _item.name            "_pdbx_refine_component.density_ratio"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.density_ratio_main_chain
   _item_description.description  
;
      The density ratio is similar to the density index, but summation of the
      density for the group is used for calculation.

      The ratio of density is the summation of the (2Fobs-Fcal) electron
      density values for the group of atoms divided by the average value
      for the structure. Low values (less than 0.4) of this ratio may be
      problematic for the group.


      index = [Sum~i D(xi)]/<D>_all

      Where:

      D(xi) = (2*Fobs - Fcal)
      <D>_all is the average value of density for the structure.
             The summation is for all the atoms of group.
;

   #
   _item.name            "_pdbx_refine_component.density_ratio_main_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_refine_component.density_ratio_side_chain
   _item_description.description  
;
      The density ratio is similar to the density index, but summation of the
      density for the group is used for calculation.

      The ratio of density is the summation of the (2Fobs-Fcal) electron
      density values for the group of atoms divided by the average value
      for the structure. Low values (less than 0.4) of this ratio may be
      problematic for the group.


      index = [Sum~i D(xi)]/<D>_all

      Where:

      D(xi) = (2*Fobs - Fcal)
      <D>_all is the average value of density for the structure.
             The summation is for all the atoms of group.
;

   #
   _item.name            "_pdbx_refine_component.density_ratio_side_chain"
   _item.category_id     pdbx_refine_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.pdbx_real_space_R
   _item_description.description  
;
      Real space R factor of electron density for all atoms.

      The real space R factor is calculated by the equation

      R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]

      Where:
         Dobs is the observed  electron density,
         Dcal is the calculated  electron density,
              summation is for all the grid points

      Ref: Branden, C.I. & Jones, T.A. (1990).  Nature, 343, 687-689
;

   #
   _item.name            "_refine.pdbx_real_space_R"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.pdbx_density_correlation
   _item_description.description  
;
      The density correlation coefficient is calculated from atomic
      densities of (2Fobs-Fcalc) map - "Robs" and the model
      map (Fcalc) - "Rcalc" :

      D_corr =  <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>)

          where <Robs> is the mean of "observed" densities of all atoms

                <Rcalc> is the mean of "calculated" densities of
                 all atoms.

          The value of density for some atom from map R(x) is:

                   sum_i ( R(xi) * Ratom(xi - xa) )
          Dens =  ----------------------------------
                       sum_i ( Ratom(xi - xa) )

            where  Ratom(x) is atomic electron density for the x-th grid point.
                   xa - vector of the centre of atom.
                   xi - vector of the i-th point of grid.
                   Sum is taken over all grid points which have distance
                   from the center of the atom less than the Radius_limit.
                   For all atoms Radius_limit = 2.5 A.

      Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
;

   #
   _item.name            "_refine.pdbx_density_correlation"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_fiber_layer
   _item_description.description  "  The fiber layer line for this reflection."
   #
   _item.name            "_refln.pdbx_fiber_layer"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__refln.pdbx_fiber_coordinate
   _item_description.description  
;  The coordinate position in reciprocal space along the fiber layer line
   for this reflection.
;

   #
   _item.name            "_refln.pdbx_fiber_coordinate"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_fiber_F_meas_au
   _item_description.description  "  The measured diffraction amplitude for this fiber reflection in arbitrary units."
   #
   _item.name            "_refln.pdbx_fiber_F_meas_au"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__reflns.phase_calculation_details
   _item_description.description  
;      The value of _reflns.phase_calculation_details describes a
       special details about calculation of phases in _refln.phase_calc.
;

   #
   _item.name            "_reflns.phase_calculation_details"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "From model"  
     "NCS averaging"  
     "Solvent flipping"  
     "Solvent flattening"  
     "Multiple crystal averaging"  
     "Multiple phase modification"  
     "Other phase modification"  
   #
save_
#
save__refln.pdbx_FWT
   _item_description.description  "  The weighted structure factor amplitude for the 2mFo-DFc map."
   #
   _item.name            "_refln.pdbx_FWT"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_PHWT
   _item_description.description  "  The weighted phase for the 2mFo-DFc map."
   #
   _item.name            "_refln.pdbx_PHWT"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_DELFWT
   _item_description.description  "  The weighted structure factor amplitude for the mFo-DFc map."
   #
   _item.name            "_refln.pdbx_DELFWT"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_DELPHWT
   _item_description.description  "  The weighted phase for the mFo-DFc map."
   #
   _item.name            "_refln.pdbx_DELPHWT"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__entity.pdbx_target_id
   _item_description.description  
;              The value of _entity.target_id points to a TARGETDB target idenitifier
               from which this entity was generated.
;

   #
   _item.name            "_entity.pdbx_target_id"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_pdbx_entity_prod_protocol
   _category.description     
;  This category contains descriptive protocols for the production
   of this entity.
;

   _category.id              pdbx_entity_prod_protocol
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_prod_protocol.entry_id"  
     "_pdbx_entity_prod_protocol.entity_id"  
     "_pdbx_entity_prod_protocol.protocol_type"  
   #
save_
#
save__pdbx_entity_prod_protocol.entry_id
   _item_description.description  
; The value of _pdbx_entity_prod_protocol.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id.
;

   #
   _item.name            "_pdbx_entity_prod_protocol.entry_id"
   _item.category_id     pdbx_entity_prod_protocol
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_prod_protocol.entry_id"
   #
save_
#
save__pdbx_entity_prod_protocol.entity_id
   _item_description.description  
; The value of _pdbx_entity_prod_protocol.entity_id uniquely identifies
  each protein contained in the project target protein complex whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category.
;

   #
   _item.name            "_pdbx_entity_prod_protocol.entity_id"
   _item.category_id     pdbx_entity_prod_protocol
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_prod_protocol.entity_id"
   #
save_
#
save__pdbx_entity_prod_protocol.protocol
   _item_description.description  
; The protocol description associated with the protocol_type employed
  in the production of this entity.
;

   #
   _item.name            "_pdbx_entity_prod_protocol.protocol"
   _item.category_id     pdbx_entity_prod_protocol
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_prod_protocol.protocol_type
   _item_description.description  
; The one of a set of protocol types associated with the production
  of this entity.
;

   #
   _item.name            "_pdbx_entity_prod_protocol.protocol_type"
   _item.category_id     pdbx_entity_prod_protocol
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     selection     
     PCR           
     cloning       
     expression    
     growth        
     purification  
     NMR           
     other         
   #
save_
#
save__entity_src_gen.host_org_common_name
   _item_description.description  
;       The common name of the organism that served as host for the
        production of the entity.  Where full details of the protein
        production are available it would be expected that this item
        be derived from _entity_src_gen_express.host_org_common_name
        or via _entity_src_gen_express.host_org_tax_id
;

   #
   _item.name            "_entity_src_gen.host_org_common_name"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     yeast     
     bacteria  
   #
save_
#
save__entity_src_gen.host_org_details
   _item_description.description  
;       A description of special aspects of the organism that served as
        host for the production of the entity. Where full details of
        the protein production are available it would be expected that
        this item would derived from _entity_src_gen_express.host_org_details
;

   #
   _item.name            "_entity_src_gen.host_org_details"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__entity_src_gen.host_org_strain
   _item_description.description  
;       The strain of the organism in which the entity was expressed.
        Where full details of the protein production are available
        it would be expected that this item be derived from
        _entity_src_gen_express.host_org_strain or via
        _entity_src_gen_express.host_org_tax_id
;

   #
   _item.name            "_entity_src_gen.host_org_strain"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save__entity_src_gen.plasmid_details
   _item_description.description  
;       A description of special aspects of the plasmid that produced the
        entity in the host organism. Where full details of the protein
        production are available it would be expected that this item
        would be derived from _pdbx_construct.details of the construct
        pointed to from _entity_src_gen_express.plasmid_id.
;

   #
   _item.name            "_entity_src_gen.plasmid_details"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__entity_src_gen.plasmid_name
   _item_description.description  
;       The name of the plasmid that produced the entity in the host
        organism. Where full details of the protein production are available
        it would be expected that this item would be derived from
        _pdbx_construct.name of the construct pointed to from
        _entity_src_gen_express.plasmid_id.
;

   #
   _item.name            "_entity_src_gen.plasmid_name"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     pET3C     
     pT123sab  
   #
save_
#
save__entity_src_gen.pdbx_host_org_variant
   _item_description.description  
;       Variant of the organism used as the expression system. Where
        full details of the protein production are available it would
        be expected that this item be derived from
        entity_src_gen_express.host_org_variant or via
        _entity_src_gen_express.host_org_tax_id
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_variant"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     TRP-LAC  
     "LAMBDA DE3"  
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_variant"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_cell_line
   _item_description.description  
;       A specific line of cells used as the expression system. Where
        full details of the protein production are available it would
        be expected that this item would be derived from
        entity_src_gen_express.host_org_cell_line
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_cell_line"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  HELA
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_cell_line"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_atcc
   _item_description.description  
;       Americal Tissue Culture Collection of the expression system. Where
        full details of the protein production are available it would
        be expected that this item  would be derived from
        _entity_src_gen_express.host_org_culture_collection
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_atcc"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_atcc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_culture_collection
   _item_description.description  
;       Culture collection of the expression system. Where
        full details of the protein production are available it would
        be expected that this item  would be derived somehwere, but
        exactly where is not clear.
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_culture_collection"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_culture_collection"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_cell
   _item_description.description  
;       Cell type from which the gene is derived. Where
        entity.target_id is provided this should be derived from
        details of the target.
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_cell"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  ENDOTHELIAL
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_cell"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_scientific_name
   _item_description.description  
;       The scientific name of the organism that served as host for the
        production of the entity. Where full details of the protein
        production are available it would be expected that this item
        would be derived from _entity_src_gen_express.host_org_scientific_name
        or via _entity_src_gen_express.host_org_tax_id
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_scientific_name"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_entity_src_gen.pdbx_host_org_scientific_name"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "ESCHERICHIA COLI"  
     "SACCHAROMYCES CEREVISIAE"  
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_scientific_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_tissue
   _item_description.description  
;       The specific tissue which expressed the molecule. Where full details
        of the protein production are available it would be expected that this
        item would be derived from _entity_src_gen_express.host_org_tissue
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_tissue"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     heart  
     liver  
     "eye lens"  
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_tissue"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_vector
   _item_description.description  
;       Identifies the vector used. Where full details of the protein
        production are available it would be expected that this item
        would be derived from _entity_src_gen_clone.vector_name.
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_vector"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     PBIT36  
     PET15B  
     PUC18   
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_vector"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.pdbx_host_org_vector_type
   _item_description.description  
; Identifies the type of vector used (plasmid, virus, or cosmid).
  Where full details of the protein production are available it
  would be expected that this item would be derived from
  _entity_src_gen_express.vector_type.
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_vector_type"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     COSMID   
     PLASMID  
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_host_org_vector_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__entity_src_gen.expression_system_id
   _item_description.description  
;       A unique identifier for the expression system. This
        should be extracted from a local list of expression
        systems.
;

   #
   _item.name            "_entity_src_gen.expression_system_id"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
save_
#
save__entity_src_gen.gene_src_dev_stage
   _item_description.description  
;       A string to indicate the life-cycle or cell development
        cycle in which the gene is expressed and the mature
        protein is active.
;

   #
   _item.name            "_entity_src_gen.gene_src_dev_stage"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__entity_src_gen.start_construct_id
   _item_description.description  
;       A pointer to _pdbx_construct.id in the PDBX_CONSTRUCT category.
        The indentified sequence is the initial construct.
;

   #
   _item.name            "_entity_src_gen.start_construct_id"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_entity_src_gen.start_construct_id"
   #
save_
#
save_pdbx_entity_src_gen_prod_other
   _category.description     
;  This category contains details for process steps that are
   not explicitly catered for elsewhere. It provides some basic
   details as well as placeholders for a list of parameters and
   values (the category PDBX_ENTITY_SRC_GEN_PROD_OTHER_PARAMETER).
   Note that processes that have been modelled explicitly should
   not be represented using this category.
;

   _category.id              pdbx_entity_src_gen_prod_other
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_prod_other.entry_id"  
     "_pdbx_entity_src_gen_prod_other.entity_id"  
     "_pdbx_entity_src_gen_prod_other.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_prod_other.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_prod_other.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_other.entry_id"
   _item.category_id     pdbx_entity_src_gen_prod_other
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_other.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_other.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_prod_other.entity_id uniquely identifies
  each protein contained in the project target protein complex whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category. This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_other.entity_id"
   _item.category_id     pdbx_entity_src_gen_prod_other
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_other.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_other.step_id
   _item_description.description  " This item is the unique identifier for this process step."
   #
   _item.name            "_pdbx_entity_src_gen_prod_other.step_id"
   _item.category_id     pdbx_entity_src_gen_prod_other
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_prod_other.next_step_id
   _item_description.description  
;       This item unique identifier for the next production step.
        This allows a workflow to have multiple entry points leading
        to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_other.next_step_id"
   _item.category_id     pdbx_entity_src_gen_prod_other
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_prod_other.end_construct_id
   _item_description.description  
;       This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
        category. The referenced nucleic acid sequence is that of the
        product of the process step.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_other.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_prod_other
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_other.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_other.robot_id
   _item_description.description  
;       This data item is a pointer to pdbx_robot_system.id in the
        PDBX_ROBOT_SYSTEM category. The referenced robot is the
        robot responsible for the process step
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_other.robot_id"
   _item.category_id     pdbx_entity_src_gen_prod_other
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_other.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_other.date
   _item_description.description  "       The date of this process step."
   #
   _item.name            "_pdbx_entity_src_gen_prod_other.date"
   _item.category_id     pdbx_entity_src_gen_prod_other
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_prod_other.process_name
   _item_description.description  "       Name of this process step."
   #
   _item.name            "_pdbx_entity_src_gen_prod_other.process_name"
   _item.category_id     pdbx_entity_src_gen_prod_other
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_prod_other.details
   _item_description.description  "       Additional details of this process step."
   #
   _item.name            "_pdbx_entity_src_gen_prod_other.details"
   _item.category_id     pdbx_entity_src_gen_prod_other
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_prod_other_parameter
   _category.description     
;  This category contains parameters and values required to capture
   information about a particular process step
;

   _category.id              pdbx_entity_src_gen_prod_other_parameter
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_prod_other_parameter.entry_id"  
     "_pdbx_entity_src_gen_prod_other_parameter.entity_id"  
     "_pdbx_entity_src_gen_prod_other_parameter.step_id"  
     "_pdbx_entity_src_gen_prod_other_parameter.parameter"  
   #
save_
#
save__pdbx_entity_src_gen_prod_other_parameter.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_prod_other_parameter.entry_id is a pointer
  to _pdbx_entity_src_gen_prod_other.entry.id
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_other_parameter.entry_id"
   _item.category_id     pdbx_entity_src_gen_prod_other_parameter
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_prod_other.entry_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_other_parameter.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_other_parameter.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_prod_other_parameter.entity_id is a pointer
  to _pdbx_entity_src_gen_prod_other.entity_id
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_other_parameter.entity_id"
   _item.category_id     pdbx_entity_src_gen_prod_other_parameter
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_prod_other.entity_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_other_parameter.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_other_parameter.step_id
   _item_description.description  "       This item is a pointer to _pdbx_entity_src_gen_prod_other.step_id"
   #
   _item.name            "_pdbx_entity_src_gen_prod_other_parameter.step_id"
   _item.category_id     pdbx_entity_src_gen_prod_other_parameter
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_prod_other.step_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_other_parameter.step_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_other_parameter.parameter
   _item_description.description  "       The name of the parameter associated with the process step"
   #
   _item.name            "_pdbx_entity_src_gen_prod_other_parameter.parameter"
   _item.category_id     pdbx_entity_src_gen_prod_other_parameter
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_prod_other_parameter.value
   _item_description.description  "       The value of the parameter"
   #
   _item.name            "_pdbx_entity_src_gen_prod_other_parameter.value"
   _item.category_id     pdbx_entity_src_gen_prod_other_parameter
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_prod_other_parameter.details
   _item_description.description  "       Additional details about the parameter"
   #
   _item.name            "_pdbx_entity_src_gen_prod_other_parameter.details"
   _item.category_id     pdbx_entity_src_gen_prod_other_parameter
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_prod_pcr
   _category.description     
;  This category contains details for the PCR steps used in
   the overall protein production process. The PCR is assumed
   to be applied to the result of the previous production step, or the
   gene source if this is the first production step.
;

   _category.id              pdbx_entity_src_gen_prod_pcr
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_prod_pcr.entry_id"  
     "_pdbx_entity_src_gen_prod_pcr.entity_id"  
     "_pdbx_entity_src_gen_prod_pcr.step_id"  
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example
;

   _category_examples.case    
;
    _pdbx_entity_src_gen_prod_pcr.entry_id           111000111
    _pdbx_entity_src_gen_prod_pcr.entity_id          222000111
    _pdbx_entity_src_gen_prod_pcr.step_id            1
    _pdbx_entity_src_gen_prod_pcr.next_step_id       2
    _pdbx_entity_src_gen_prod_pcr.end_construct_id   440050000111
    _pdbx_entity_src_gen_prod_pcr.robot_id           5
    _pdbx_entity_src_gen_prod_pcr.date               '2002-07-12:15:13'
    _pdbx_entity_src_gen_prod_pcr.forward_primer_id  2
    _pdbx_entity_src_gen_prod_pcr.reverse_primer_id  3
    _pdbx_entity_src_gen_prod_pcr.reaction_details
  ;  Annealing temperature = 70 C
     Annealing time = 60 s
     Extending temperature = 74 C
     Extending time = 120 s
     Melting temperature = 95 C
     Melting time = 120 s
     Number of cycles = 40
     Polymerase = KOD
     Template = 10 pmol
     Primer = 25 pmol
     Total volume = 25 ul
  ;
    _pdbx_entity_src_gen_prod_pcr.purification_details
  ;  No purification
  ;
;

   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_prod_pcr.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.entry_id"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_pcr.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_prod_pcr.entity_id uniquely identifies
  each protein contained in the project target protein complex whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category. This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.entity_id"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_pcr.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.step_id
   _item_description.description  " This item is the unique identifier for this PCR step."
   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.step_id"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.next_step_id
   _item_description.description  
;       This item unique identifier for the next production step.
        This allows a workflow to have multiple entry points leading
        to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.next_step_id"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.end_construct_id
   _item_description.description  
;       This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
        category. The referenced nucleic acid sequence is that of the
        PCR product.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_pcr.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.robot_id
   _item_description.description  
;       This data item is a pointer to pdbx_robot_system.id in the
        PDBX_ROBOT_SYSTEM category. The referenced robot is the
        robot responsible for the PCR reaction (normally the heat
        cycler).
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.robot_id"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_pcr.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.date
   _item_description.description  " The date of this production step."
   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.date"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.forward_primer_id
   _item_description.description  
; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category.
  The referenced nucleic acid sequence is that of the forward primer.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.forward_primer_id"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_pcr.forward_primer_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.reverse_primer_id
   _item_description.description  
; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category.
  The referenced nucleic acid sequence is that of the reverse primer.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.reaction_details
   _item_description.description  " String value containing details of the PCR reaction."
   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.reaction_details"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.purification_details
   _item_description.description  
; String value containing details of any purification of the
  product of the PCR reaction.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.purification_details"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_prod_pcr.summary
   _item_description.description  
; Summary of the details of the PCR reaction any purification of the
  product of the PCR reaction.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_pcr.summary"
   _item.category_id     pdbx_entity_src_gen_prod_pcr
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_prod_digest
   _category.description     
;  This category contains details for the DIGEST steps used in
   the overall protein production process. The digestion is assumed
   to be applied to the result of the previous production step, or the
   gene source if this is the first production step.
;

   _category.id              pdbx_entity_src_gen_prod_digest
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_prod_digest.entry_id"  
     "_pdbx_entity_src_gen_prod_digest.entity_id"  
     "_pdbx_entity_src_gen_prod_digest.step_id"  
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example
;

   _category_examples.case    
;
    _pdbx_entity_src_gen_prod_digest.entry_id              111000111
    _pdbx_entity_src_gen_prod_digest.entity_id             222000111
    _pdbx_entity_src_gen_prod_digest.step_id               2
    _pdbx_entity_src_gen_prod_digest.next_step_id          3
    _pdbx_entity_src_gen_prod_digest.end_construct_id      440050000123
    _pdbx_entity_src_gen_prod_digest.robot_id              5
    _pdbx_entity_src_gen_prod_digest.date                  '2002-07-12:15:13'
    _pdbx_entity_src_gen_prod_digest.restriction_enzyme_1  'NcoI'
    _pdbx_entity_src_gen_prod_digest.restriction_enzyme_2  'BamII'
    _pdbx_entity_src_gen_prod_digest.purification_details
  ;  No purification
  ;
;

   #
save_
#
save__pdbx_entity_src_gen_prod_digest.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_prod_digest.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.entry_id"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_digest.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_prod_digest.entity_id uniquely identifies
  each protein contained in the project target protein complex whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category. This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.entity_id"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_digest.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.step_id
   _item_description.description  " This item is the unique identifier for this digestion step."
   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.step_id"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.next_step_id
   _item_description.description  
; This item unique identifier for the next production step. This allows
  a workflow to have multiple entry points leading to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.next_step_id"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.end_construct_id
   _item_description.description  
; This item is a pointer to pdbx_construct.id in the
  PDBX_CONSTRUCT category. The referenced nucleic acid sequence
  is that of the digest product
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_digest.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.robot_id
   _item_description.description  
; This data item is a pointer to pdbx_robot_system.id
  in the PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.robot_id"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_prod_digest.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.date
   _item_description.description  " The date of this production step."
   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.date"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2003-12-25
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.restriction_enzyme_1
   _item_description.description  
; The first enzyme used in the restriction digestion. The sites at
  which this cuts can be derived from the sequence.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.restriction_enzyme_1"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  BamIII
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.restriction_enzyme_2
   _item_description.description  
; The second enzyme used in the restriction digestion. The sites at
  which this cuts can be derived from the sequence.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.restriction_enzyme_2"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.purification_details
   _item_description.description  
; String value containing details of any purification of the
  product of the digestion.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.purification_details"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_prod_digest.summary
   _item_description.description  
; Summary of the details of restriction digestion any purification of the
  product of the digestion.
;

   #
   _item.name            "_pdbx_entity_src_gen_prod_digest.summary"
   _item.category_id     pdbx_entity_src_gen_prod_digest
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_clone
   _category.description     
;  This category contains details for the cloning steps used in
   the overall protein production process. Each row in PDBX_ENTITY_SRC_GEN_CLONE
   should have an equivalent row in either PDBX_ENTITY_SRC_GEN_CLONE_LIGATION or
   PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION.  If only summary information is
   provided data in the later two categories may be omitted.
;

   _category.id              pdbx_entity_src_gen_clone
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_clone.entry_id"  
     "_pdbx_entity_src_gen_clone.entity_id"  
     "_pdbx_entity_src_gen_clone.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_clone.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_clone.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone.entry_id"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_clone.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_clone.entity_id uniquely identifies
  each protein contained in the project target protein complex whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category. This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone.entity_id"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_clone.step_id
   _item_description.description  " This item is the unique identifier for this cloning step."
   #
   _item.name            "_pdbx_entity_src_gen_clone.step_id"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_clone.next_step_id
   _item_description.description  
;       This item unique identifier for the next production step.
        This allows a workflow to have multiple entry points leading
        to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone.next_step_id"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_clone.end_construct_id
   _item_description.description  
;       This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
        category. The referenced nucleic acid sequence is that of the
        cloned product.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_clone.robot_id
   _item_description.description  
;       This data item is a pointer to pdbx_robot_system.id in the
        PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone.robot_id"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_clone.date
   _item_description.description  " The date of this production step."
   #
   _item.name            "_pdbx_entity_src_gen_clone.date"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_clone.gene_insert_method
   _item_description.description  
;  The method used to insert the gene into the vector. For 'Ligation', an
   PDBX_ENTITY_SRC_GEN_CLONE_LIGATION entry with matching .step_id is expected. For
   'Recombination', an PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION entry with matching
   .step_id is expected.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone.gene_insert_method"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     L  Ligation       
     R  Recombination  
   #
save_
#
save__pdbx_entity_src_gen_clone.vector_name
   _item_description.description  "  The name of the vector used in this cloning step."
   #
   _item.name            "_pdbx_entity_src_gen_clone.vector_name"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_clone.vector_details
   _item_description.description  "  Details of any modifications made to the named vector."
   #
   _item.name            "_pdbx_entity_src_gen_clone.vector_details"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_clone.transformation_method
   _item_description.description  "  The method used to transform the expression cell line with the vector"
   #
   _item.name            "_pdbx_entity_src_gen_clone.transformation_method"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     H  "Heat shock"  
     E  Electroporation  
     C  "Calcium shock"  
   #
save_
#
save__pdbx_entity_src_gen_clone.marker
   _item_description.description  " The type of marker included to allow selection of transformed cells"
   #
   _item.name            "_pdbx_entity_src_gen_clone.marker"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     A  "Antibiotic resistance"  
     F  Fluorescence  
   #
save_
#
save__pdbx_entity_src_gen_clone.verification_method
   _item_description.description  " The method used to verify that the incorporated gene is correct"
   #
   _item.name            "_pdbx_entity_src_gen_clone.verification_method"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     P  "PCR on plasmid"  
     R  "Restriction enzyme digestion"  
     D  "DNA sequencing"  
   #
save_
#
save__pdbx_entity_src_gen_clone.purification_details
   _item_description.description  "  Details of any purification of the product."
   #
   _item.name            "_pdbx_entity_src_gen_clone.purification_details"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_clone.summary
   _item_description.description  
;  Summary of ligation or recombionation cloning used, the associated
   verification method and any purification of the product.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone.summary"
   _item.category_id     pdbx_entity_src_gen_clone
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_clone_ligation
   _category.description     
;  This category contains details for the ligation-based cloning steps used in
   the overall protein production process.
   _pdbx_entity_src_gen_clone_ligation.clone_step_id in this category
   must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in
   PDBX_ENTITY_SRC_GEN_CLONE_LIGATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE
   to cover ligation dependent cloning steps.
;

   _category.id              pdbx_entity_src_gen_clone_ligation
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_clone_ligation.entry_id"  
     "_pdbx_entity_src_gen_clone_ligation.entity_id"  
     "_pdbx_entity_src_gen_clone_ligation.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_clone_ligation.entry_id
   _item_description.description  
; This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the
  PDBX_ENTITY_SRC_GEN_CLONE category.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone_ligation.entry_id"
   _item.category_id     pdbx_entity_src_gen_clone_ligation
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_clone.entry_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone_ligation.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_clone_ligation.entity_id
   _item_description.description  
; This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the
  PDBX_ENTITY_SRC_GEN_CLONE category.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone_ligation.entity_id"
   _item.category_id     pdbx_entity_src_gen_clone_ligation
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_clone.entity_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone_ligation.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_clone_ligation.step_id
   _item_description.description  
; This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the
  PDBX_ENTITY_SRC_GEN_CLONE category.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone_ligation.step_id"
   _item.category_id     pdbx_entity_src_gen_clone_ligation
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_clone.step_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone_ligation.step_id"
   #
save_
#
save__pdbx_entity_src_gen_clone_ligation.cleavage_enzymes
   _item_description.description  
; The names of the enzymes used to cleave the vector. In addition an enzyme
  used to blunt the cut ends, etc., should be named here.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone_ligation.cleavage_enzymes"
   _item.category_id     pdbx_entity_src_gen_clone_ligation
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_clone_ligation.ligation_enzymes
   _item_description.description  " The names of the enzymes used to ligate the gene into the cleaved vector."
   #
   _item.name            "_pdbx_entity_src_gen_clone_ligation.ligation_enzymes"
   _item.category_id     pdbx_entity_src_gen_clone_ligation
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_clone_ligation.temperature
   _item_description.description  
; The temperature at which the ligation experiment was performed, in degrees
  celsius.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone_ligation.temperature"
   _item.category_id     pdbx_entity_src_gen_clone_ligation
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  celsius
   #
save_
#
save__pdbx_entity_src_gen_clone_ligation.time
   _item_description.description  " The duration of the ligation reaction in minutes."
   #
   _item.name            "_pdbx_entity_src_gen_clone_ligation.time"
   _item.category_id     pdbx_entity_src_gen_clone_ligation
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_units.code  minutes
   #
save_
#
save__pdbx_entity_src_gen_clone_ligation.details
   _item_description.description  " Any details to be associated with this ligation step, e.g. the protocol."
   #
   _item.name            "_pdbx_entity_src_gen_clone_ligation.details"
   _item.category_id     pdbx_entity_src_gen_clone_ligation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_clone_recombination
   _category.description     
;  This category contains details for the recombination-based cloning steps
   used in the overall protein production process. It is assumed that these
   reactions will use commercially available kits.
   _pdbx_entity_src_gen_clone_recombination.clone_step_id in this category
   must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in
   PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE
   to cover recombination dependent cloning steps.
;

   _category.id              pdbx_entity_src_gen_clone_recombination
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_clone_recombination.entry_id"  
     "_pdbx_entity_src_gen_clone_recombination.entity_id"  
     "_pdbx_entity_src_gen_clone_recombination.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_clone_recombination.entry_id
   _item_description.description  
; This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the
  PDBX_ENTITY_SRC_GEN_CLONE category.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone_recombination.entry_id"
   _item.category_id     pdbx_entity_src_gen_clone_recombination
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_clone.entry_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone_recombination.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_clone_recombination.entity_id
   _item_description.description  
; This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the
  PDBX_ENTITY_SRC_GEN_CLONE category.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone_recombination.entity_id"
   _item.category_id     pdbx_entity_src_gen_clone_recombination
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_clone.entity_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone_recombination.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_clone_recombination.step_id
   _item_description.description  
; This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the
  PDBX_ENTITY_SRC_GEN_CLONE category.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone_recombination.step_id"
   _item.category_id     pdbx_entity_src_gen_clone_recombination
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_clone.step_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_clone_recombination.step_id"
   #
save_
#
save__pdbx_entity_src_gen_clone_recombination.system
   _item_description.description  " The name of the recombination system."
   #
   _item.name            "_pdbx_entity_src_gen_clone_recombination.system"
   _item.category_id     pdbx_entity_src_gen_clone_recombination
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     G  "Gateway Tm"  
     I  "Infusion/Creator Tm"  
     N  "Novagen's system - name?"  
   #
save_
#
save__pdbx_entity_src_gen_clone_recombination.recombination_enzymes
   _item_description.description  " The names of the enzymes used for this recombination step."
   #
   _item.name            "_pdbx_entity_src_gen_clone_recombination.recombination_enzymes"
   _item.category_id     pdbx_entity_src_gen_clone_recombination
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     B  "Gateway BP clonase"  
     L  "Gateway LR clonase"  
     T  Topoisomerase  
     C  "Cre recombinase"  
     I  "Infusion enzyme - name?"  
   #
save_
#
save__pdbx_entity_src_gen_clone_recombination.details
   _item_description.description  
; Any details to be associated with this recombination step, e.g. the protocol
  or differences from the manufacturer's specified protocol.
;

   #
   _item.name            "_pdbx_entity_src_gen_clone_recombination.details"
   _item.category_id     pdbx_entity_src_gen_clone_recombination
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_express
   _category.description     
;  This category contains details for the EXPRESSION steps used in
   the overall protein production process. It is hoped that this category
   will cover all forms of cell-based expression by reading induction as
   induction/transformation/transfection.
;

   _category.id              pdbx_entity_src_gen_express
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_express.entry_id"  
     "_pdbx_entity_src_gen_express.entity_id"  
     "_pdbx_entity_src_gen_express.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_express.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_express.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.entry_id"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_express.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_express.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_express.entity_id uniquely identifies
  each protein contained in the project target complex proteins whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category.
  This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.entity_id"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_express.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_express.step_id
   _item_description.description  " This item is the unique identifier for this expression step."
   #
   _item.name            "_pdbx_entity_src_gen_express.step_id"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_express.next_step_id
   _item_description.description  
; This item unique identifier for the next production step. This allows
a workflow to have multiple entry points leading to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.next_step_id"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_express.end_construct_id
   _item_description.description  
;       This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
        category. The referenced sequence is expected to be the amino
        acid sequence of the expressed product.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_express.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_express.robot_id
   _item_description.description  
; This data item is a pointer to pdbx_robot_system.id
  in the PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.robot_id"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_express.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_express.date
   _item_description.description  " The date of production step."
   #
   _item.name            "_pdbx_entity_src_gen_express.date"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_express.promoter_type
   _item_description.description  "  The nature of the promoter controlling expression of the gene."
   #
   _item.name            "_pdbx_entity_src_gen_express.promoter_type"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "T7 LacZ"
   #
save_
#
save__pdbx_entity_src_gen_express.plasmid_id
   _item_description.description  
; This item is a pointer to _pdbx_construct.id in the
  PDBX_CONSTRUCT category. The referenced entry will contain
  the nucleotide sequence that is to be expressed, including tags.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.plasmid_id"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_express.plasmid_id"
   #
save_
#
save__pdbx_entity_src_gen_express.vector_type
   _item_description.description  
; Identifies the type of vector used (plasmid, virus, or cosmid)
  in the expression system.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.vector_type"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_entity_src_gen_express.N_terminal_seq_tag
   _item_description.description  " Any N-terminal sequence tag as a string of one letter amino acid codes."
   #
   _item.name            "_pdbx_entity_src_gen_express.N_terminal_seq_tag"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_express.C_terminal_seq_tag
   _item_description.description  " Any C-terminal sequence tag as a string of one letter amino acid codes"
   #
   _item.name            "_pdbx_entity_src_gen_express.C_terminal_seq_tag"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_express.host_org_scientific_name
   _item_description.description  
; The scientific name of the organism that served as host for the
  expression system. It is expected that either this item or
  _pdbx_entity_src_gen_express.host_org_tax_id should be populated.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.host_org_scientific_name"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_express.host_org_common_name
   _item_description.description  
; The common name of the organism that served as host for the
  expression system. Where _pdbx_entity_src_gen_express.host_org_tax_id
  is populated it is expected that this item may be derived by
  look up against the taxonomy database.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.host_org_common_name"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_express.host_org_variant
   _item_description.description  
; The vairant of the organism that served as host for the expression
  system. Where _pdbx_entity_src_gen_express.host_org_tax_id is
  populated it is expected that this item may be derived by a
  look up against the taxonomy database.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.host_org_variant"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_express.host_org_strain
   _item_description.description  
; The strain of the organism that served as host for the expression
  system. Where _pdbx_entity_src_gen_express.host_org_tax_id is
  populated it is expected that this item may be derived by a
  look up against the taxonomy database.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.host_org_strain"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_express.host_org_tissue
   _item_description.description  "       The specific tissue which expressed the molecule."
   #
   _item.name            "_pdbx_entity_src_gen_express.host_org_tissue"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_express.host_org_culture_collection
   _item_description.description  "       Culture collection of the expression system"
   #
   _item.name            "_pdbx_entity_src_gen_express.host_org_culture_collection"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_express.host_org_cell_line
   _item_description.description  " A specific line of cells used as the expression system"
   #
   _item.name            "_pdbx_entity_src_gen_express.host_org_cell_line"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_express.host_org_tax_id
   _item_description.description  
; The id for the NCBI taxonomy node corresponding to the organism that
  served as host for the expression system.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.host_org_tax_id"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_express.host_org_details
   _item_description.description  
; A description of special aspects of the organism that served as
  host for the  expression system.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.host_org_details"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_express.culture_base_media
   _item_description.description  " The name of the base media in which the expression host was grown."
   #
   _item.name            "_pdbx_entity_src_gen_express.culture_base_media"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_express.culture_additives
   _item_description.description  " Any additives to the base media in which the expression host was grown."
   #
   _item.name            "_pdbx_entity_src_gen_express.culture_additives"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_express.culture_volume
   _item_description.description  " The volume of media in milliliters in which the expression host was grown."
   #
   _item.name            "_pdbx_entity_src_gen_express.culture_volume"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  milliliters
   #
save_
#
save__pdbx_entity_src_gen_express.culture_time
   _item_description.description  
; The time in hours for which the expression host was allowed to grow
  prior to induction/transformation/transfection.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.culture_time"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  hours
   #
save_
#
save__pdbx_entity_src_gen_express.culture_temperature
   _item_description.description  
; The temperature in degrees celsius at which the expression host was allowed
  to grow prior to induction/transformation/transfection.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.culture_temperature"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  celsius
   #
save_
#
save__pdbx_entity_src_gen_express.inducer
   _item_description.description  " The chemical name of the inducing agent."
   #
   _item.name            "_pdbx_entity_src_gen_express.inducer"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_src_gen_express.inducer_concentration
   _item_description.description  " Concentration of the inducing agent."
   #
   _item.name            "_pdbx_entity_src_gen_express.inducer_concentration"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  mg_per_ml
   #
save_
#
save__pdbx_entity_src_gen_express.induction_details
   _item_description.description  " Details of induction/transformation/transfection."
   #
   _item.name            "_pdbx_entity_src_gen_express.induction_details"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_express.multiplicity_of_infection
   _item_description.description  
; The multiplicity of infection for genes introduced by transfection, eg.
for baculovirus-based expression.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.multiplicity_of_infection"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__pdbx_entity_src_gen_express.induction_timepoint
   _item_description.description  
; The time in hours after induction/transformation/transfection at which
  the optical density of the culture was measured.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.induction_timepoint"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  hours
   #
save_
#
save__pdbx_entity_src_gen_express.induction_temperature
   _item_description.description  
; The temperature in celsius at which the induced/transformed/transfected
  cells were grown.
;

   #
   _item.name            "_pdbx_entity_src_gen_express.induction_temperature"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  celsius
   #
save_
#
save__pdbx_entity_src_gen_express.harvesting_details
   _item_description.description  " Details of the harvesting protocol."
   #
   _item.name            "_pdbx_entity_src_gen_express.harvesting_details"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_express.storage_details
   _item_description.description  " Details of how the harvested culture was stored."
   #
   _item.name            "_pdbx_entity_src_gen_express.storage_details"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_express.summary
   _item_description.description  " Summary of the details of the expression steps used in protein production."
   #
   _item.name            "_pdbx_entity_src_gen_express.summary"
   _item.category_id     pdbx_entity_src_gen_express
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_express_timepoint
   _category.description     
;  This category contains details for OD time series used to monitor a
   given EXPRESSION step used in the overall protein production process.
;

   _category.id              pdbx_entity_src_gen_express_timepoint
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_express_timepoint.entry_id"  
     "_pdbx_entity_src_gen_express_timepoint.entity_id"  
     "_pdbx_entity_src_gen_express_timepoint.step_id"  
     "_pdbx_entity_src_gen_express_timepoint.serial"  
   #
save_
#
save__pdbx_entity_src_gen_express_timepoint.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_express_timepoint.entry_id is a pointer
  to _pdbx_entity_src_gen_express.entry_id
;

   #
   _item.name            "_pdbx_entity_src_gen_express_timepoint.entry_id"
   _item.category_id     pdbx_entity_src_gen_express_timepoint
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_express.entry_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_express_timepoint.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_express_timepoint.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_express_timepoint.entity_id is a pointer
  to _pdbx_entity_src_gen_express.entity_id
;

   #
   _item.name            "_pdbx_entity_src_gen_express_timepoint.entity_id"
   _item.category_id     pdbx_entity_src_gen_express_timepoint
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_express.entity_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_express_timepoint.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_express_timepoint.step_id
   _item_description.description  " This item is a pointer to _pdbx_entity_src_gen_express.step_id"
   #
   _item.name            "_pdbx_entity_src_gen_express_timepoint.step_id"
   _item.category_id     pdbx_entity_src_gen_express_timepoint
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_entity_src_gen_express.step_id"
   _item_linked.child_name   "_pdbx_entity_src_gen_express_timepoint.step_id"
   #
save_
#
save__pdbx_entity_src_gen_express_timepoint.serial
   _item_description.description  " This items uniquely defines a timepoint within a series."
   #
   _item.name            "_pdbx_entity_src_gen_express_timepoint.serial"
   _item.category_id     pdbx_entity_src_gen_express_timepoint
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_express_timepoint.OD
   _item_description.description  
; The optical density of the expression culture in arbitrary units at the
  timepoint specified.
;

   #
   _item.name            "_pdbx_entity_src_gen_express_timepoint.OD"
   _item.category_id     pdbx_entity_src_gen_express_timepoint
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_express_timepoint.time
   _item_description.description  
; The time in hours after induction/transformation/transfection at which
  the optical density of the culture was measured.
;

   #
   _item.name            "_pdbx_entity_src_gen_express_timepoint.time"
   _item.category_id     pdbx_entity_src_gen_express_timepoint
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save_pdbx_entity_src_gen_lysis
   _category.description     
;  This category contains details for the cell lysis steps used in
   the overall protein production process.
;

   _category.id              pdbx_entity_src_gen_lysis
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_lysis.entry_id"  
     "_pdbx_entity_src_gen_lysis.entity_id"  
     "_pdbx_entity_src_gen_lysis.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_lysis.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_lysis.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_lysis.entry_id"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_lysis.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_lysis.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_lysis.entity_id uniquely identifies
  each protein contained in the project target protein complex whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category.  This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_lysis.entity_id"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_lysis.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_lysis.step_id
   _item_description.description  " This item is the unique identifier for this lysis step."
   #
   _item.name            "_pdbx_entity_src_gen_lysis.step_id"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_lysis.next_step_id
   _item_description.description  
; This item unique identifier for the next production step. This allows
a workflow to have multiple entry points leading to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_lysis.next_step_id"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_lysis.end_construct_id
   _item_description.description  
;       This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
        category. The referenced sequence is expected to be the amino
        acid sequence of the expressed product after lysis.
;

   #
   _item.name            "_pdbx_entity_src_gen_lysis.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_lysis.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_lysis.robot_id
   _item_description.description  
; This data item is a pointer to pdbx_robot_system.id
  in the PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_lysis.robot_id"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_lysis.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_lysis.date
   _item_description.description  " The date of this production step."
   #
   _item.name            "_pdbx_entity_src_gen_lysis.date"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_lysis.method
   _item_description.description  " The lysis method."
   #
   _item.name            "_pdbx_entity_src_gen_lysis.method"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     S  Sonication  
     D  Detergent  
     B  "Sonication and detergent"  
   #
save_
#
save__pdbx_entity_src_gen_lysis.buffer_id
   _item_description.description  
; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
  The referenced buffer is that in which the lysis was performed.
;

   #
   _item.name            "_pdbx_entity_src_gen_lysis.buffer_id"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_buffer.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_lysis.buffer_id"
   #
save_
#
save__pdbx_entity_src_gen_lysis.buffer_volume
   _item_description.description  " The volume in milliliters of buffer in which the lysis was performed."
   #
   _item.name            "_pdbx_entity_src_gen_lysis.buffer_volume"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  milliliters
   #
save_
#
save__pdbx_entity_src_gen_lysis.temperature
   _item_description.description  " The temperature in degrees celsius at which the lysis was performed."
   #
   _item.name            "_pdbx_entity_src_gen_lysis.temperature"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  celsius
   #
save_
#
save__pdbx_entity_src_gen_lysis.time
   _item_description.description  " The time in seconds of the lysis experiment."
   #
   _item.name            "_pdbx_entity_src_gen_lysis.time"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  minutes
   #
save_
#
save__pdbx_entity_src_gen_lysis.details
   _item_description.description  " String value containing details of the lysis protocol."
   #
   _item.name            "_pdbx_entity_src_gen_lysis.details"
   _item.category_id     pdbx_entity_src_gen_lysis
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_refold
   _category.description     
;  This category contains details for the refolding steps used in
   the overall protein production process.
;

   _category.id              pdbx_entity_src_gen_refold
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_refold.entry_id"  
     "_pdbx_entity_src_gen_refold.entity_id"  
     "_pdbx_entity_src_gen_refold.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_refold.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_refold.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_refold.entry_id"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_refold.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_refold.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_refold.entity_id uniquely identifies
  each protein contained in the project target protein complex whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category. This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_refold.entity_id"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_refold.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_refold.step_id
   _item_description.description  " This item is the unique identifier for this refolding step."
   #
   _item.name            "_pdbx_entity_src_gen_refold.step_id"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_refold.next_step_id
   _item_description.description  
; This item unique identifier for the next production step. This allows
a workflow to have multiple entry points leading to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_refold.next_step_id"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_refold.end_construct_id
   _item_description.description  
;       This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
        category. The referenced sequence is expected to be the amino
        acid sequence of the expressed product after the refolding
        step.
;

   #
   _item.name            "_pdbx_entity_src_gen_refold.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_refold.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_refold.robot_id
   _item_description.description  
; This data item is a pointer to pdbx_robot_system.id
  in the PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_refold.robot_id"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_refold.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_refold.date
   _item_description.description  " The date of this production step."
   #
   _item.name            "_pdbx_entity_src_gen_refold.date"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_refold.denature_buffer_id
   _item_description.description  
; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
  The referenced buffer is that in which the protein was denatured.
;

   #
   _item.name            "_pdbx_entity_src_gen_refold.denature_buffer_id"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_buffer.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_refold.denature_buffer_id"
   #
save_
#
save__pdbx_entity_src_gen_refold.refold_buffer_id
   _item_description.description  
; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
  The referenced buffer is that in which the protein was refolded.
;

   #
   _item.name            "_pdbx_entity_src_gen_refold.refold_buffer_id"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_buffer.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_refold.refold_buffer_id"
   #
save_
#
save__pdbx_entity_src_gen_refold.temperature
   _item_description.description  " The temperature in degrees celsius at which the protein was refolded."
   #
   _item.name            "_pdbx_entity_src_gen_refold.temperature"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  celsius
   #
save_
#
save__pdbx_entity_src_gen_refold.time
   _item_description.description  " The time in hours over which the protein was refolded."
   #
   _item.name            "_pdbx_entity_src_gen_refold.time"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  hours
   #
save_
#
save__pdbx_entity_src_gen_refold.storage_buffer_id
   _item_description.description  
; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
  The referenced buffer is that in which the refolded protein was stored.
;

   #
   _item.name            "_pdbx_entity_src_gen_refold.storage_buffer_id"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_buffer.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_refold.storage_buffer_id"
   #
save_
#
save__pdbx_entity_src_gen_refold.details
   _item_description.description  " String value containing details of the refolding."
   #
   _item.name            "_pdbx_entity_src_gen_refold.details"
   _item.category_id     pdbx_entity_src_gen_refold
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_proteolysis
   _category.description     
;  This category contains details for the protein purification
   tag removal steps used in the overall protein production process
;

   _category.id              pdbx_entity_src_gen_proteolysis
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_proteolysis.entry_id"  
     "_pdbx_entity_src_gen_proteolysis.entity_id"  
     "_pdbx_entity_src_gen_proteolysis.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_proteolysis.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.entry_id"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_proteolysis.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_proteolysis.entity_id uniquely identifies
  each protein contained in the project target complex proteins whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category.  This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.entity_id"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_proteolysis.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.step_id
   _item_description.description  " This item is the unique identifier for this tag removal step."
   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.step_id"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.next_step_id
   _item_description.description  
; This item unique identifier for the next production step. This allows
a workflow to have multiple entry points leading to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.next_step_id"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.end_construct_id
   _item_description.description  
;       This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
        category. The referenced sequence is expected to be the amino
        acid sequence of the expressed product after the proteolysis
        step.
;

   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_proteolysis.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.robot_id
   _item_description.description  
; This data item is a pointer to pdbx_robot_system.id
  in the PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.robot_id"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_proteolysis.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.date
   _item_description.description  " The date of production step."
   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.date"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.details
   _item_description.description  " Details of this tag removal step."
   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.details"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.protease
   _item_description.description  " The name of the protease used for cleavage."
   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.protease"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.protein_protease_ratio
   _item_description.description  
; The ratio of protein to protease used for the cleavage.
    = mol protein / mol protease
;

   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.protein_protease_ratio"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.cleavage_buffer_id
   _item_description.description  
; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
  The referenced buffer is that in which the cleavage was performed.
;

   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_buffer.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id"
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.cleavage_temperature
   _item_description.description  " The temperature in degrees celsius at which the cleavage was performed."
   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.cleavage_temperature"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  celsius
   #
save_
#
save__pdbx_entity_src_gen_proteolysis.cleavage_time
   _item_description.description  " The time in minutes for the cleavage reaction"
   #
   _item.name            "_pdbx_entity_src_gen_proteolysis.cleavage_time"
   _item.category_id     pdbx_entity_src_gen_proteolysis
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  minutes
   #
save_
#
save_pdbx_entity_src_gen_chrom
   _category.description     
;  This category contains details for the chromatographic steps used in the
   purification of the protein.
;

   _category.id              pdbx_entity_src_gen_chrom
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_chrom.entry_id"  
     "_pdbx_entity_src_gen_chrom.entity_id"  
     "_pdbx_entity_src_gen_chrom.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_chrom.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_chrom.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_chrom.entry_id"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_chrom.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_chrom.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_chrom.entity_id uniquely identifies
  each protein contained in the project target complex proteins whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category. This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_chrom.entity_id"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_chrom.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_chrom.step_id
   _item_description.description  "  This item is the unique identifier for this chromatography step."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.step_id"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_chrom.next_step_id
   _item_description.description  
; This item unique identifier for the next production step. This allows
a workflow to have multiple entry points leading to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_chrom.next_step_id"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_chrom.end_construct_id
   _item_description.description  
;       This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
        category. The referenced sequence is expected to be the amino
        acid sequence of the expressed product after the
        chromatography step.
;

   #
   _item.name            "_pdbx_entity_src_gen_chrom.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_chrom.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_chrom.robot_id
   _item_description.description  
; This data item is a pointer to pdbx_robot_system.id
  in the PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_chrom.robot_id"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_chrom.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_chrom.date
   _item_description.description  " The date of production step."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.date"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_chrom.column_type
   _item_description.description  " The type of column used in this step."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.column_type"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_chrom.column_volume
   _item_description.description  " The volume of the column used in this step."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.column_volume"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  milliliters
   #
save_
#
save__pdbx_entity_src_gen_chrom.column_temperature
   _item_description.description  " The temperature in degrees celsius at which this column was run."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.column_temperature"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  celsius
   #
save_
#
save__pdbx_entity_src_gen_chrom.equilibration_buffer_id
   _item_description.description  
; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
  The referenced buffer is that in which the column was equilibrated.
;

   #
   _item.name            "_pdbx_entity_src_gen_chrom.equilibration_buffer_id"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_buffer.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_chrom.equilibration_buffer_id"
   #
save_
#
save__pdbx_entity_src_gen_chrom.flow_rate
   _item_description.description  " The rate at which the equilibration buffer flowed through the column."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.flow_rate"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  ml_per_min
   #
save_
#
save__pdbx_entity_src_gen_chrom.elution_buffer_id
   _item_description.description  
; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
  The referenced buffer is that with which the protein was eluted.
;

   #
   _item.name            "_pdbx_entity_src_gen_chrom.elution_buffer_id"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_buffer.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_chrom.elution_buffer_id"
   #
save_
#
save__pdbx_entity_src_gen_chrom.elution_protocol
   _item_description.description  " Details of the elution protocol."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.elution_protocol"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_chrom.sample_prep_details
   _item_description.description  " Details of the sample preparation prior to running the column."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.sample_prep_details"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_chrom.sample_volume
   _item_description.description  " The volume of protein solution run on the column."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.sample_volume"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  milliliters
   #
save_
#
save__pdbx_entity_src_gen_chrom.sample_concentration
   _item_description.description  " The concentration of the protein solution put onto the column."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.sample_concentration"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  mg_per_ml
   #
save_
#
save__pdbx_entity_src_gen_chrom.sample_conc_method
   _item_description.description  
; The method used to determine the concentration of the protein solution put
  onto the column.
;

   #
   _item.name            "_pdbx_entity_src_gen_chrom.sample_conc_method"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_chrom.volume_pooled_fractions
   _item_description.description  
; The total volume of all the fractions pooled to give the purified protein
  solution.
;

   #
   _item.name            "_pdbx_entity_src_gen_chrom.volume_pooled_fractions"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  milliliters
   #
save_
#
save__pdbx_entity_src_gen_chrom.yield_pooled_fractions
   _item_description.description  " The yield in milligrams of protein recovered in the pooled fractions."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.yield_pooled_fractions"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  milligrams
   #
save_
#
save__pdbx_entity_src_gen_chrom.yield_method
   _item_description.description  " The method used to determine the yield"
   #
   _item.name            "_pdbx_entity_src_gen_chrom.yield_method"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_chrom.post_treatment
   _item_description.description  " Details of any post-chromatographic treatment of the protein sample."
   #
   _item.name            "_pdbx_entity_src_gen_chrom.post_treatment"
   _item.category_id     pdbx_entity_src_gen_chrom
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_fract
   _category.description     
;  This category contains details for the fraction steps used in
   the overall protein production process. Examples of fractionation
   steps are centrifugation and magnetic bead pull-down purification.
;

   _category.id              pdbx_entity_src_gen_fract
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_fract.entry_id"  
     "_pdbx_entity_src_gen_fract.entity_id"  
     "_pdbx_entity_src_gen_fract.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_fract.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_fract.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_fract.entry_id"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_fract.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_fract.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_fract.entity_id uniquely identifies
  each protein contained in the project target protein complex whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category.  This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_fract.entity_id"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_fract.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_fract.step_id
   _item_description.description  " This item is the unique identifier for this fractionation step."
   #
   _item.name            "_pdbx_entity_src_gen_fract.step_id"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_fract.next_step_id
   _item_description.description  
; This item unique identifier for the next production step. This allows
a workflow to have multiple entry points leading to a single product.
;

   #
   _item.name            "_pdbx_entity_src_gen_fract.next_step_id"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_fract.end_construct_id
   _item_description.description  
;       This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
        category. The referenced sequence is expected to be the amino
        acid sequence of the expressed product after the fractionation
        step.
;

   #
   _item.name            "_pdbx_entity_src_gen_fract.end_construct_id"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_fract.end_construct_id"
   #
save_
#
save__pdbx_entity_src_gen_fract.robot_id
   _item_description.description  
; This data item is a pointer to pdbx_robot_system.id
  in the PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_fract.robot_id"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_fract.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_fract.date
   _item_description.description  " The date of this production step."
   #
   _item.name            "_pdbx_entity_src_gen_fract.date"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_fract.method
   _item_description.description  " This item describes the method of fractionation."
   #
   _item.name            "_pdbx_entity_src_gen_fract.method"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     C  Centrifugation  
     M  "Magnetic beads"  
     P  "Phase separation"  
   #
save_
#
save__pdbx_entity_src_gen_fract.temperature
   _item_description.description  " The temperature in degrees celsius at which the fractionation was performed."
   #
   _item.name            "_pdbx_entity_src_gen_fract.temperature"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  celsius
   #
save_
#
save__pdbx_entity_src_gen_fract.details
   _item_description.description  " String value containing details of the fractionation."
   #
   _item.name            "_pdbx_entity_src_gen_fract.details"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_fract.protein_location
   _item_description.description  " The fraction containing the protein of interest."
   #
   _item.name            "_pdbx_entity_src_gen_fract.protein_location"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     S  Supernatant  
     P  Pellet  
     B  "Band in gradient"  
     M  "Magnetic beads"  
     A  "Aqueous phase"  
     L  "Lipid phase"  
   #
save_
#
save__pdbx_entity_src_gen_fract.protein_volume
   _item_description.description  " The volume of the fraction containing the protein."
   #
   _item.name            "_pdbx_entity_src_gen_fract.protein_volume"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  milliliters
   #
save_
#
save__pdbx_entity_src_gen_fract.protein_yield
   _item_description.description  " The yield in milligrams of protein from the fractionation."
   #
   _item.name            "_pdbx_entity_src_gen_fract.protein_yield"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  milligrams
   #
save_
#
save__pdbx_entity_src_gen_fract.protein_yield_method
   _item_description.description  " The method used to determine the yield"
   #
   _item.name            "_pdbx_entity_src_gen_fract.protein_yield_method"
   _item.category_id     pdbx_entity_src_gen_fract
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_pure
   _category.description     
;  This category contains details for the final purified protein product. Note
   that this category does not contain the amino acid sequence of the protein.
   The sequence will be found in the ENTITY_POLY_SEQ entry with matching
   entity_id.
   Only one PDBX_ENTITY_SRC_GEN_PURE category is allowed per entity, hence there is
   no step_id for this category.
;

   _category.id              pdbx_entity_src_gen_pure
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_pure.entry_id"  
     "_pdbx_entity_src_gen_pure.entity_id"  
     "_pdbx_entity_src_gen_pure.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_pure.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_pure.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_pure.entry_id"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_pure.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_pure.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_pure.entity_id uniquely identifies
  each protein contained in the project target complex proteins whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category.  This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_pure.entity_id"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_pure.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_pure.step_id
   _item_description.description  " This item unique identifier the production step."
   #
   _item.name            "_pdbx_entity_src_gen_pure.step_id"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_pure.product_id
   _item_description.description  
; When present, this item should be a globally unique identifier
  that identifies the final product. It is envisaged that this
  should be the same as and product code associated with the
  sample and would provide the key by which information about
  the production process may be extracted from the protein
  production facility. For files describing the protein
  production process (i.e. where _entity.type is 'P' or 'E')
  this should have the same value as _entry.id
;

   #
   _item.name            "_pdbx_entity_src_gen_pure.product_id"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_entity_src_gen_pure.date
   _item_description.description  " The date of production step."
   #
   _item.name            "_pdbx_entity_src_gen_pure.date"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_pure.conc_device_id
   _item_description.description  
; This data item is a pointer to pdbx_robot_system.id
  in the PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_pure.conc_device_id"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_pure.conc_device_id"
   #
save_
#
save__pdbx_entity_src_gen_pure.conc_details
   _item_description.description  " Details of the protein concentration procedure"
   #
   _item.name            "_pdbx_entity_src_gen_pure.conc_details"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_pure.conc_assay_method
   _item_description.description  " The method used to measure the protein concentration"
   #
   _item.name            "_pdbx_entity_src_gen_pure.conc_assay_method"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_pure.protein_concentration
   _item_description.description  " The final concentration of the protein."
   #
   _item.name            "_pdbx_entity_src_gen_pure.protein_concentration"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  mg_per_ml
   #
save_
#
save__pdbx_entity_src_gen_pure.protein_yield
   _item_description.description  " The yield of protein in milligrams."
   #
   _item.name            "_pdbx_entity_src_gen_pure.protein_yield"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  milligrams
   #
save_
#
save__pdbx_entity_src_gen_pure.protein_purity
   _item_description.description  " The purity of the protein (percent)."
   #
   _item.name            "_pdbx_entity_src_gen_pure.protein_purity"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_entity_src_gen_pure.protein_oligomeric_state
   _item_description.description  " The oligomeric state of the protein. Monomeric is 1, dimeric 2, etc."
   #
   _item.name            "_pdbx_entity_src_gen_pure.protein_oligomeric_state"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_pure.storage_buffer_id
   _item_description.description  
; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
  The referenced buffer is that in which the protein was stored.
;

   #
   _item.name            "_pdbx_entity_src_gen_pure.storage_buffer_id"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_buffer.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_pure.storage_buffer_id"
   #
save_
#
save__pdbx_entity_src_gen_pure.storage_temperature
   _item_description.description  " The temperature in degrees celsius at which the protein was stored."
   #
   _item.name            "_pdbx_entity_src_gen_pure.storage_temperature"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  celsius
   #
save_
#
save__pdbx_entity_src_gen_pure.summary
   _item_description.description  
; Summary of the details of protein purification method used to obtain the final
  protein product.  This description should include any lysis, fractionation,
  proteolysis, refolding, chromatography used as well as the method used the
  characterize the final product.
;

   #
   _item.name            "_pdbx_entity_src_gen_pure.summary"
   _item.category_id     pdbx_entity_src_gen_pure
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_entity_src_gen_character
   _category.description     
;  This category contains details of protein characterisation. It
   refers to the characteristion of the product of a specific
   step.
;

   _category.id              pdbx_entity_src_gen_character
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     entity_group              
     pdbx_group                
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_gen_character.entry_id"  
     "_pdbx_entity_src_gen_character.entity_id"  
     "_pdbx_entity_src_gen_character.step_id"  
   #
save_
#
save__pdbx_entity_src_gen_character.entry_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_character.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_character.entry_id"
   _item.category_id     pdbx_entity_src_gen_character
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_character.entry_id"
   #
save_
#
save__pdbx_entity_src_gen_character.entity_id
   _item_description.description  
; The value of _pdbx_entity_src_gen_character.entity_id uniquely identifies
  each protein contained in the project target complex proteins whose
  structure is to be determined. This data item is a pointer to _entity.id
  in the ENTITY category. This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_entity_src_gen_character.entity_id"
   _item.category_id     pdbx_entity_src_gen_character
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_character.entity_id"
   #
save_
#
save__pdbx_entity_src_gen_character.step_id
   _item_description.description  
; This item is the unique identifier for the step whose product
  has been characterised.
;

   #
   _item.name            "_pdbx_entity_src_gen_character.step_id"
   _item.category_id     pdbx_entity_src_gen_character
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_character.robot_id
   _item_description.description  
; This data item is a pointer to pdbx_robot_system.id
  in the PDBX_ROBOT_SYSTEM category.
;

   #
   _item.name            "_pdbx_entity_src_gen_character.robot_id"
   _item.category_id     pdbx_entity_src_gen_character
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_entity_src_gen_character.robot_id"
   #
save_
#
save__pdbx_entity_src_gen_character.date
   _item_description.description  " The date of characterisation step."
   #
   _item.name            "_pdbx_entity_src_gen_character.date"
   _item.category_id     pdbx_entity_src_gen_character
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_entity_src_gen_character.method
   _item_description.description  " The method used for protein characterisation."
   #
   _item.name            "_pdbx_entity_src_gen_character.method"
   _item.category_id     pdbx_entity_src_gen_character
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Dynamic light scattering"  
     "Mass spectrometry"  
   #
save_
#
save__pdbx_entity_src_gen_character.result
   _item_description.description  " The result from this method of protein characterisation."
   #
   _item.name            "_pdbx_entity_src_gen_character.result"
   _item.category_id     pdbx_entity_src_gen_character
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_character.details
   _item_description.description  " Any details associated with this method of protein characterisation."
   #
   _item.name            "_pdbx_entity_src_gen_character.details"
   _item.category_id     pdbx_entity_src_gen_character
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_construct
   _category.description     
; Data items in the PDBX_CONSTRUCT category specify a sequence of
  nucleic acids or amino acids. It is a catch-all that may be used to
  provide details of sequences known to be relevant to the project as well
  as primers, plasmids, proteins and such like that are either used or
  produced during the protein production process. Molecules described
  here are not necessarily complete, so for instance it would be
  possible to include either a complete plasmid or just its insert.
  This category may be considered as an abbreviated form of _entity where
  the molecules described are not required to appear in the final co-ordinates.

  Note that the details provided here all pertain to a single entry as defined
  at deposition. It is anticipated that _pdbx_construct.id would also be
  composed of a sequence that is unique within a given site prefixed by a code
  that identifies that site and would, therefore, be GLOBALLY unique. Thus
  this category could also be used locally to store details about the different
  constructs used during protein production without reference to the entry_id
 (which only becomes a  meaningful concept during deposition).
;

   _category.id              pdbx_construct
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_construct.id"
   #
   loop_
   _category_group.id
     inclusive_group           
     entity_group              
     protein_production_group  
     pdbx_group                
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example
;

   _category_examples.case    
;
    _pdbx_construct.entry_id       111000111
    _pdbx_construct.id             1
    _pdbx_construct.type           DNA
    _pdbx_construct.entity_id      1
    _pdbx_construct.seq
  ;  gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc
     gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg
     caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg
    # - - - - data truncated for brevity - - - -
  ;
;

   #
save_
#
save__pdbx_construct.entry_id
   _item_description.description  
; The value of _pdbx_construct.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_construct.entry_id"
   _item.category_id     pdbx_construct
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_construct.entry_id"
   #
save_
#
save__pdbx_construct.id
   _item_description.description  
; The value of _pdbx_construct.id must uniquely identify a record
  in the PDBX_CONSTRUCT list and should be arranged so that it is
  composed of a site-speicific prefix combined with a value that is
  unique within a given site.Note that this item need not be a
  number; it can be any unique identifier.
;

   #
   _item.name            "_pdbx_construct.id"
   _item.category_id     pdbx_construct
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_construct.name
   _item_description.description  
; _pdbx_construct.name  provides a placeholder for the local name
  of the construct, for example the plasmid name if this category
  is used to list plasmids.
;

   #
   _item.name            "_pdbx_construct.name"
   _item.category_id     pdbx_construct
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_construct.organisation
   _item_description.description  
; _pdbx_construct.organisation describes the organisation in which
  the _pdbx_construct.id is unique. This will normally be the lab
  in which the constrcut originated. It is envisaged that this item
  will permit a globally unique identifier to be constructed in cases
  where this is not possible from the _pdbx_construct.id alone.
;

   #
   _item.name            "_pdbx_construct.organisation"
   _item.category_id     pdbx_construct
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_construct.entity_id
   _item_description.description  
; In cases where the construct IS found in the co-ordinates then this
  item provides a  pointer to _entity.id in the ENTITY category for
  the corresponding molecule.
;

   #
   _item.name            "_pdbx_construct.entity_id"
   _item.category_id     pdbx_construct
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_entity.id"
   _item_linked.child_name   "_pdbx_construct.entity_id"
   #
save_
#
save__pdbx_construct.robot_id
   _item_description.description  
; In cases where the sequence has been determined by a robot this
  data item provides a pointer to pdbx_robot_system.id in the
  PDBX_ROBOT_SYSTEM category for the robot responsible
;

   #
   _item.name            "_pdbx_construct.robot_id"
   _item.category_id     pdbx_construct
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_robot_system.id"
   _item_linked.child_name   "_pdbx_construct.robot_id"
   #
save_
#
save__pdbx_construct.date
   _item_description.description  " The date that the sequence was determined."
   #
   _item.name            "_pdbx_construct.date"
   _item.category_id     pdbx_construct
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   loop_
   _item_examples.case
     2003-12-25        
     2003-12-25:09:00  
   #
save_
#
save__pdbx_construct.details
   _item_description.description  
; Additional details about the construct that cannot be
  represented in the category _pdbx_construct_feature.
;

   #
   _item.name            "_pdbx_construct.details"
   _item.category_id     pdbx_construct
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_construct.class
   _item_description.description  
; The primary function of the construct. This should be considered
  as a guideline only.
;

   #
   _item.name            "_pdbx_construct.class"
   _item.category_id     pdbx_construct
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     plasmid     
     protein     
     insert      
     primer      
     transcript  
   #
save_
#
save__pdbx_construct.type
   _item_description.description  
; The type of nucleic acid sequence in the construct. Note that
  to find all the DNA molecules it is necessary to search for
  DNA + cDNA and for RNA, RNA + mRNA + tRNA.
;

   #
   _item.name            "_pdbx_construct.type"
   _item.category_id     pdbx_construct
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     DNA      
     RNA      
     cDNA     
     mRNA     
     tRNA     
     protein  
   #
save_
#
save__pdbx_construct.seq
   _item_description.description  
; sequence expressed as string of one-letter base codes or one
  letter amino acid codes. Unusual residues may be represented
  either using the appropriate one letter code wild cards or
  by the three letter code in parentheses.
;

   #
   _item.name            "_pdbx_construct.seq"
   _item.category_id     pdbx_construct
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  
;    gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc
     gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg
     caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg
;

   #
save_
#
save_pdbx_construct_feature
   _category.description     
; Data items in the PDBX_CONSTRUCT_FEATURE category may be used to
  specify various properties of a nucleic acid sequence used during
  protein production.
;

   _category.id              pdbx_construct_feature
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_construct_feature.construct_id"  
     "_pdbx_construct_feature.id"  
   #
   loop_
   _category_group.id
     inclusive_group           
     entity_group              
     protein_production_group  
     pdbx_group                
   #
   _category_examples.detail  
;
    Example 1 - vector pUC28
;

   _category_examples.case    
;
        loop_
        _pdbx_construct_feature.id
        _pdbx_construct_feature.entry_id
        _pdbx_construct_feature.construct_id
        _pdbx_construct_feature.start_seq
        _pdbx_construct_feature.end_seq
        _pdbx_construct_feature.type
        _pdbx_construct_feature.details
  1  111000111   1 . . .
     "pKK84-1 ClaI 5260bp 5247..5247 ptac11 TaqI-TaqI 192bp, -35 trp promoter -> pEA300 5452bp"
  2  111000111   1 . . .
     "pKK84-1 1..5246 5246bp ClaI = AT^CGAT TaqI =  T^CGA cgact..."
  3  111000111   1 5247  5436 .
     "ptac11 190bp ...cat TaqI =  T^CGA ClaI = AT^CGAT"
  4  111000111   1 5437  5450  .
     "pKK84-1 5247..5260 14bp"
  5  111000111   1 . . misc_binding
     "SIT unique EcoRI-ClaI-HindIII-BamHI-PvuII"
  6  111000111   1 . .   rep_origin
     "ORI E. coli pMB1 (ColE1 and pBR322)"
  7  111000111   1 . .  promoter
     "PRO E. coli trp"
  8  111000111   1 . . CDS
     "ANT E. coli beta-lactamase gene (bla) ampicillin resistance gene (apr/amp)"
;

   #
save_
#
save__pdbx_construct_feature.id
   _item_description.description  
; The value of _pdbx_construct_feature.id must uniquely
  identify a record in the PDBX_CONSTRUCT_FEATURE list.
  Note that this item need not be a number; it can be any unique
  identifier.
;

   #
   _item.name            "_pdbx_construct_feature.id"
   _item.category_id     pdbx_construct_feature
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_construct_feature.construct_id
   _item_description.description  
; The value of _pdbx_construct_feature.construct_id uniquely
  identifies the construct with which the feature is
  associated. This is a pointer to _pdbx_construct.id
  This item may be a site dependent bar code.
;

   #
   _item.name            "_pdbx_construct_feature.construct_id"
   _item.category_id     pdbx_construct_feature
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_construct.id"
   _item_linked.child_name   "_pdbx_construct_feature.construct_id"
   #
save_
#
save__pdbx_construct_feature.entry_id
   _item_description.description  
; The value of _pdbx_construct_feature.entry_id uniquely identifies
  a sample consisting of one or more proteins whose structure is
  to be determined. This is a pointer to _entry.id. This item may
  be a site dependent bar code.
;

   #
   _item.name            "_pdbx_construct_feature.entry_id"
   _item.category_id     pdbx_construct_feature
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_entry.id"
   _item_linked.child_name   "_pdbx_construct_feature.entry_id"
   #
save_
#
save__pdbx_construct_feature.start_seq
   _item_description.description  " The sequence position at which the feature begins"
   #
   _item.name            "_pdbx_construct_feature.start_seq"
   _item.category_id     pdbx_construct_feature
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_construct_feature.end_seq
   _item_description.description  " The sequence position at which the feature ends"
   #
   _item.name            "_pdbx_construct_feature.end_seq"
   _item.category_id     pdbx_construct_feature
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_construct_feature.type
   _item_description.description  " The type of the feature"
   #
   _item.name            "_pdbx_construct_feature.type"
   _item.category_id     pdbx_construct_feature
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_construct_feature.details
   _item_description.description  " Details that describe the feature"
   #
   _item.name            "_pdbx_construct_feature.details"
   _item.category_id     pdbx_construct_feature
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_robot_system
   _category.description     
; The details about each robotic system used to collect data for this
  project.
;

   _category.id              pdbx_robot_system
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_robot_system.id"
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     pdbx_group                
   #
save_
#
save__pdbx_robot_system.id
   _item_description.description  " Assign a numerical ID to each instrument."
   #
   _item.name            "_pdbx_robot_system.id"
   _item.category_id     pdbx_robot_system
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_robot_system.model
   _item_description.description  " The model of the robotic system."
   #
   _item.name            "_pdbx_robot_system.model"
   _item.category_id     pdbx_robot_system
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_robot_system.type
   _item_description.description  " The type of robotic system used for in the production pathway."
   #
   _item.name            "_pdbx_robot_system.type"
   _item.category_id     pdbx_robot_system
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_robot_system.manufacturer
   _item_description.description  " The name of the manufacturer of the robotic system."
   #
   _item.name            "_pdbx_robot_system.manufacturer"
   _item.category_id     pdbx_robot_system
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_buffer
   _category.description     
;   Data items in the PDBX_BUFFER category
    record details of the sample buffer.
;

   _category.id              pdbx_buffer
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_buffer.id"
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     pdbx_group                
   #
save_
#
save__pdbx_buffer.id
   _item_description.description  
;       The value of _pdbx_buffer.id must
        uniquely identify the sample buffer.
;

   #
   _item.name            "_pdbx_buffer.id"
   _item.category_id     pdbx_buffer
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_buffer.name
   _item_description.description  "       The name of each buffer."
   #
   _item.name            "_pdbx_buffer.name"
   _item.category_id     pdbx_buffer
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Acetic acid"
   #
save_
#
save__pdbx_buffer.details
   _item_description.description  "   Any additional details to do with buffer."
   #
   _item.name            "_pdbx_buffer.details"
   _item.category_id     pdbx_buffer
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  aerated
   #
save_
#
save_pdbx_buffer_components
   _category.description     "  Constituents of buffer in sample"
   _category.id              pdbx_buffer_components
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_buffer_components.buffer_id"  
     "_pdbx_buffer_components.id"  
   #
   loop_
   _category_group.id
     inclusive_group           
     protein_production_group  
     pdbx_group                
   #
   _category_examples.detail  
;   Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;loop_
  _pdbx_buffer_components.buffer_id
  _pdbx_buffer_components.id
  _pdbx_buffer_components.name
  _pdbx_buffer_components.volume
  _pdbx_buffer_components.conc
  _pdbx_buffer_components.details
  1    1 'NaCl'            '0.200 '  '4 '     .
  1    2 'Acetic Acid'     '0.047 '  '100'    .
  1    3 'water'           '0.700 '  'neat'   .
;

   #
save_
#
save__pdbx_buffer_components.id
   _item_description.description  
;   The value of _pdbx_buffer_components.id must
    uniquely identify a component of the buffer.
;

   #
   _item.name            "_pdbx_buffer_components.id"
   _item.category_id     pdbx_buffer_components
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_buffer_components.buffer_id
   _item_description.description  "      This data item is a pointer to _pdbx_buffer.id in the BUFFER category."
   #
   _item.name            "_pdbx_buffer_components.buffer_id"
   _item.category_id     pdbx_buffer_components
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_buffer.id"
   _item_linked.child_name   "_pdbx_buffer_components.buffer_id"
   #
save_
#
save__pdbx_buffer_components.name
   _item_description.description  "       The name of each buffer component."
   #
   _item.name            "_pdbx_buffer_components.name"
   _item.category_id     pdbx_buffer_components
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Acetic acid"
   #
save_
#
save__pdbx_buffer_components.volume
   _item_description.description  "       The volume of buffer component."
   #
   _item.name            "_pdbx_buffer_components.volume"
   _item.category_id     pdbx_buffer_components
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  0.200
   #
save_
#
save__pdbx_buffer_components.conc
   _item_description.description  "       The millimolar concentration of buffer component."
   #
   _item.name            "_pdbx_buffer_components.conc"
   _item.category_id     pdbx_buffer_components
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  200
   #
save_
#
save__pdbx_buffer_components.details
   _item_description.description  "       Any additional details to do with buffer composition."
   #
   _item.name            "_pdbx_buffer_components.details"
   _item.category_id     pdbx_buffer_components
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "pH adjusted with NaOH"
   #
save_
#
save__pdbx_buffer_components.conc_units
   _item_description.description  "       The concentration units of the component."
   #
   _item.name            "_pdbx_buffer_components.conc_units"
   _item.category_id     pdbx_buffer_components
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     "mg/mL for mg per milliliter"  
     "mM for millimolar"  
     "% for percent by volume"  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     %      "percent by volume"  
     mM     millimolar  
     mg/mL  "mg per milliliter"  
     M      molar  
     g/L    "grams per liter"  
   #
save_
#
save__pdbx_buffer_components.isotopic_labeling
   _item_description.description  
;       The isotopic composition of each component, including
        the % labeling level, if known. For example:
        1. Uniform (random) labeling with 15N: U-15N
        2. Uniform (random) labeling with 13C, 15N at known labeling
           levels: U-95% 13C;U-98% 15N
        3. Residue selective labeling: U-95% 15N-Thymine
        4. Site specific labeling: 95% 13C-Ala18,
        5. Natural abundance labeling in an otherwise uniformly labled
           biomolecule is designated by NA: U-13C; NA-K,H
;

   #
   _item.name            "_pdbx_buffer_components.isotopic_labeling"
   _item.category_id     pdbx_buffer_components
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     U-15N      
     U-13C      
     U-15N,13C  
     U-2H       
     other      
   #
save_
#
save_pdbx_domain
   _category.description     
;              Data items in the PDBX_DOMAIN category record information
               about domain definitions.

               A domain need not correspond to a completely polypeptide chain;
               it can be composed of one or more segments in a single chain,
               or by segments from more than one chain.
;

   _category.id              pdbx_domain
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_domain.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_domain.id
    _pdbx_domain.details
     d1  'Chains A, B'
     d2  'Asym_id D Residues 1-134'
;

   #
save_
#
save__pdbx_domain.details
   _item_description.description  
;              A description of special aspects of the structural elements that
               comprise a domain.
;

   #
   _item.name            "_pdbx_domain.details"
   _item.category_id     pdbx_domain
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "                                 The loop between residues 18 and 23."
   #
save_
#
save__pdbx_domain.id
   _item_description.description  
;              The value of _pdbx_domain.id must uniquely identify a
               record in the PDBX_DOMAIN list.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_pdbx_domain.id"
   _item.category_id     pdbx_domain
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_pdbx_domain_range
   _category.description     
;              Data items in the PDBX_DOMAIN_RANGE category identify the
               beginning and ending points of polypeptide chain segments
               that form all or part of a domain.
;

   _category.id              pdbx_domain_range
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_domain_range.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_domain_range.id
    _pdbx_domain_range.domain_id
    _pdbx_domain_range.beg_label_alt_id
    _pdbx_domain_range.beg_label_asym_id
    _pdbx_domain_range.beg_label_comp_id
    _pdbx_domain_range.beg_label_seq_id
    _pdbx_domain_range.end_label_alt_id
    _pdbx_domain_range.end_label_asym_id
    _pdbx_domain_range.end_label_comp_id
    _pdbx_domain_range.end_label_seq_id
     1  d1   A  A PRO  1  A A GLY  29
     2  d1   A  B PRO  31 A B GLY  59
     3  d1   A  C PRO  61 A B GLY  89
     4  d2   A  D PRO  91 A D GLY 119
     5  d2   A  E PRO 121 A E GLY 149
     6  d2   A  F PRO 151 A F GLY 179
;

   #
save_
#
save__pdbx_domain_range.id
   _item_description.description  
;              The value of _pdbx_domain_range.id uniquely identifies
               a range in the PDBX_DOMAIN_RANGE category.
;

   #
   _item.name            "_pdbx_domain_range.id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_domain_range.beg_label_alt_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_pdbx_domain_range.beg_label_alt_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.beg_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_domain_range.beg_label_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.beg_label_asym_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.beg_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_domain_range.beg_label_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.beg_label_comp_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_domain_range.beg_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_domain_range.beg_label_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.beg_label_seq_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_domain_range.beg_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_domain_range.beg_auth_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.beg_auth_asym_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.beg_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_domain_range.beg_auth_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.beg_auth_comp_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.beg_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_domain_range.beg_auth_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.beg_auth_seq_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.beg_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_domain_range.domain_id
   _item_description.description  
;              This data item is a pointer to _pdbx_domain.id in the
               PDBX_DOMAIN category.
;

   #
   _item.name            "_pdbx_domain_range.domain_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_domain_range.domain_id"
   _item_linked.parent_name  "_pdbx_domain.id"
   #
save_
#
save__pdbx_domain_range.end_label_alt_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_pdbx_domain_range.end_label_alt_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.end_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_domain_range.end_label_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.end_label_asym_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.end_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_domain_range.end_label_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.end_label_comp_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_domain_range.end_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_domain_range.end_label_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.end_label_seq_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_domain_range.end_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_domain_range.end_auth_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.end_auth_asym_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.end_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_domain_range.end_auth_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.end_auth_comp_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.end_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_domain_range.end_auth_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the domain ends.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_domain_range.end_auth_seq_id"
   _item.category_id     pdbx_domain_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_domain_range.end_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save_pdbx_sequence_range
   _category.description     
;              Data items in the PDBX_SEQUENCE_RANGE category identify the
               beginning and ending points of polypeptide sequence segments.
;

   _category.id              pdbx_sequence_range
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_sequence_range.seq_range_id"  
     "_pdbx_sequence_range.beg_label_alt_id"  
     "_pdbx_sequence_range.beg_label_asym_id"  
     "_pdbx_sequence_range.beg_label_comp_id"  
     "_pdbx_sequence_range.beg_label_seq_id"  
     "_pdbx_sequence_range.end_label_alt_id"  
     "_pdbx_sequence_range.end_label_asym_id"  
     "_pdbx_sequence_range.end_label_comp_id"  
     "_pdbx_sequence_range.end_label_seq_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     pdbx_erf_group   
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_sequence_range.seq_range_id
    _pdbx_sequence_range.beg_label_alt_id
    _pdbx_sequence_range.beg_label_asym_id
    _pdbx_sequence_range.beg_label_comp_id
    _pdbx_sequence_range.beg_label_seq_id
    _pdbx_sequence_range.end_label_alt_id
    _pdbx_sequence_range.end_label_asym_id
    _pdbx_sequence_range.end_label_comp_id
    _pdbx_sequence_range.end_label_seq_id
     s1   A  A PRO  1  A A GLY  29
     s2   A  D PRO  91 A D GLY 119
;

   #
save_
#
save__pdbx_sequence_range.beg_label_alt_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range begins.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_pdbx_sequence_range.beg_label_alt_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.beg_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_sequence_range.beg_label_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range begins.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.beg_label_asym_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.beg_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_sequence_range.beg_label_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range begins.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.beg_label_comp_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_sequence_range.beg_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_sequence_range.beg_label_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range begins.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.beg_label_seq_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_sequence_range.beg_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_sequence_range.beg_auth_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.beg_auth_asym_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.beg_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_sequence_range.beg_auth_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range begins.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.beg_auth_comp_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.beg_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_sequence_range.beg_auth_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.beg_auth_seq_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.beg_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_sequence_range.seq_range_id
   _item_description.description  "              This data item is an identifier for a sequence range."
   #
   _item.name            "_pdbx_sequence_range.seq_range_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_sequence_range.end_label_alt_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range ends.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_pdbx_sequence_range.end_label_alt_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.end_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_sequence_range.end_label_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range ends.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.end_label_asym_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.end_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_sequence_range.end_label_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range ends.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.end_label_comp_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_sequence_range.end_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_sequence_range.end_label_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range ends.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.end_label_seq_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_sequence_range.end_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_sequence_range.end_auth_asym_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range ends.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.end_auth_asym_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.end_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_sequence_range.end_auth_comp_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range ends.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.end_auth_comp_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.end_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_sequence_range.end_auth_seq_id
   _item_description.description  
;              A component of the identifier for the monomer at which this
               segment of the sequence range ends.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_range.end_auth_seq_id"
   _item.category_id     pdbx_sequence_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_range.end_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save_pdbx_feature_entry
   _category.description     
;              Data items in the PDBX_FEATURE_ENTRY category records
               information about properties pertaining to this
               structure entry.
;

   _category.id              pdbx_feature_entry
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_feature_entry.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     pdbx_erf_group   
   #
   _category_examples.detail  
;
    Example 1 - Gene Ontology data by entry
;

   _category_examples.case    
;
     loop_
    _pdbx_feature_entry.id
    _pdbx_feature_entry.feature_name
    _pdbx_feature_entry.feature
    _pdbx_feature_entry.feature_type
    _pdbx_feature_entry.feature_assigned_by
    _pdbx_feature_entry.feature_citation_id
     1  'molecular function'  'DNA binding activity'
          value   GO  GO
     2  'biological process'  'regulation of transcription, DNA-dependent'
          value   GO  GO
;

   #
save_
#
save__pdbx_feature_entry.id
   _item_description.description  
;              The value of _pdbx_feature_entry.id uniquely identifies a
               feature in the PDBX_FEATURE_ENTRY category.
;

   #
   _item.name            "_pdbx_feature_entry.id"
   _item.category_id     pdbx_feature_entry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_feature_entry.feature_name
   _item_description.description  
;              _pdbx_feature_entry.feature_name identifies a feature
                by name.
;

   #
   _item.name            "_pdbx_feature_entry.feature_name"
   _item.category_id     pdbx_feature_entry
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_entry.feature_type
   _item_description.description  
;              _pdbx_feature_entry.feature_type identifies the
                type of feature.
;

   #
   _item.name            "_pdbx_feature_entry.feature_type"
   _item.category_id     pdbx_feature_entry
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     value  
     uri    
   #
save_
#
save__pdbx_feature_entry.feature
   _item_description.description  "              The value of _pdbx_feature_entry.feature_name."
   #
   _item.name            "_pdbx_feature_entry.feature"
   _item.category_id     pdbx_feature_entry
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_entry.feature_identifier
   _item_description.description  
;              _pdbx_feature_entry.feature_identifier is an
               additional identifier used to identify or
               accession this feature.
;

   #
   _item.name            "_pdbx_feature_entry.feature_identifier"
   _item.category_id     pdbx_feature_entry
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_entry.feature_assigned_by
   _item_description.description  
;              _pdbx_feature_entry.feature_assigned_by identifies
                the individual, organization or program that
                assigned the feature.
;

   #
   _item.name            "_pdbx_feature_entry.feature_assigned_by"
   _item.category_id     pdbx_feature_entry
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_entry.feature_citation_id
   _item_description.description  
;              _pdbx_feature_entry.feature_citation_id is a
                reference to a citation in the CITATION category
;

   #
   _item.name            "_pdbx_feature_entry.feature_citation_id"
   _item.category_id     pdbx_feature_entry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_entry.feature_citation_id"
   _item_linked.parent_name  "_citation.id"
   #
save_
#
save__pdbx_feature_entry.feature_software_id
   _item_description.description  
;              _pdbx_feature_entry.feature_software_id is a
                reference to an application described in the
                SOFTWARE category.
;

   #
   _item.name            "_pdbx_feature_entry.feature_software_id"
   _item.category_id     pdbx_feature_entry
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_linked.child_name   "_pdbx_feature_entry.feature_software_id"
   _item_linked.parent_name  "_software.name"
   #
save_
#
save_pdbx_feature_domain
   _category.description     
;              Data items in the PDBX_FEATURE_DOMAIN category records
               information about properties pertaining to this structure
               domain.
;

   _category.id              pdbx_feature_domain
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_feature_domain.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - SCOP data for PDB Entry 1KIP domain d1kipa_
;

   _category_examples.case    
;
     loop_
    _pdbx_feature_domain.id
    _pdbx_feature_domain.domain_id
    _pdbx_feature_domain.feature_name
    _pdbx_feature_domain.feature
    _pdbx_feature_domain.feature_type
    _pdbx_feature_domain.feature_assigned_by
    _pdbx_feature_domain.feature_citation_id
     1  'd1kipa_'  class 'All beta proteins'
                   value SCOP  scop
     2  'd1kipa_'  fold  'Immunoglobulin-like beta-sandwich'
                   value SCOP  scop

     3  'd1kipa_'  superfamily  'Immunoglobulin'
                   value SCOP  scop

     4  'd1kipa_'  family  'V set domains (antibody variable domain-like)'
                   value SCOP  scop

     5  'd1kipa_'  domain  'Immunoglobulin light chain kappa variable domain'
                   value SCOP  scop

     6  'd1kipa_'  species  'Mouse (Mus musculus), cluster 4'
                   value SCOP  scop

;

   #
save_
#
save__pdbx_feature_domain.id
   _item_description.description  
;              The value of _pdbx_feature_domain.id uniquely identifies
               a feature in the PDBX_FEATURE_DOMAIN category.
;

   #
   _item.name            "_pdbx_feature_domain.id"
   _item.category_id     pdbx_feature_domain
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_feature_domain.domain_id
   _item_description.description  
;              The value of _pdbx_feature_domain.id references a domain
               definition in category PDBX_DOMAIN.
;

   #
   _item.name            "_pdbx_feature_domain.domain_id"
   _item.category_id     pdbx_feature_domain
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_domain.domain_id"
   _item_linked.parent_name  "_pdbx_domain.id"
   #
save_
#
save__pdbx_feature_domain.feature_name
   _item_description.description  
;              _pdbx_feature_domain.feature_name identifies a feature
                by name.
;

   #
   _item.name            "_pdbx_feature_domain.feature_name"
   _item.category_id     pdbx_feature_domain
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_domain.feature_type
   _item_description.description  
;              _pdbx_feature_domain.feature_type identifies the
                type of feature.
;

   #
   _item.name            "_pdbx_feature_domain.feature_type"
   _item.category_id     pdbx_feature_domain
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     value  
     uri    
   #
save_
#
save__pdbx_feature_domain.feature
   _item_description.description  "              The value of _pdbx_feature_domain.feature_name."
   #
   _item.name            "_pdbx_feature_domain.feature"
   _item.category_id     pdbx_feature_domain
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_domain.feature_identifier
   _item_description.description  
;              _pdbx_feature_domain.feature_identifier is an
               additional identifier used to identify or
               accession this feature.
;

   #
   _item.name            "_pdbx_feature_domain.feature_identifier"
   _item.category_id     pdbx_feature_domain
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_domain.feature_assigned_by
   _item_description.description  
;              _pdbx_feature_domain.feature_assigned_by identifies
                the individual, organization or program that
                assigned the feature.
;

   #
   _item.name            "_pdbx_feature_domain.feature_assigned_by"
   _item.category_id     pdbx_feature_domain
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_domain.feature_citation_id
   _item_description.description  
;              _pdbx_feature_domain.feature_citation_id is a
                reference to a citation in the CITATION category.
;

   #
   _item.name            "_pdbx_feature_domain.feature_citation_id"
   _item.category_id     pdbx_feature_domain
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_domain.feature_citation_id"
   _item_linked.parent_name  "_citation.id"
   #
save_
#
save__pdbx_feature_domain.feature_software_id
   _item_description.description  
;              _pdbx_feature_domain.feature_software_id is a
                reference to an application described in the
                SOFTWARE category.
;

   #
   _item.name            "_pdbx_feature_domain.feature_software_id"
   _item.category_id     pdbx_feature_domain
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_linked.child_name   "_pdbx_feature_domain.feature_software_id"
   _item_linked.parent_name  "_software.name"
   #
save_
#
save_pdbx_feature_sequence_range
   _category.description     
;              Data items in the PDBX_FEATURE_SEQUENCE_RANGE category
               records information about properties pertaining to
               this structure sequence_range.
;

   _category.id              pdbx_feature_sequence_range
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_feature_sequence_range.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     pdbx_erf_group   
   #
   _category_examples.detail  
;
    Example 1 - Secondary structure computed by program DSSP.
;

   _category_examples.case    
;
     loop_
    _pdbx_feature_sequence_range.id
    _pdbx_feature_sequence_range.seq_range_id
    _pdbx_feature_sequence_range.feature_name
    _pdbx_feature_sequence_range.feature
    _pdbx_feature_sequence_range.feature_type
    _pdbx_feature_sequence_range.feature_assigned_by
    _pdbx_feature_sequence_range.feature_software_id
      1  H1 'secondary structure' '4-helix (alpha-helix)'
                     value  DSSP DSSP
      2  T1 'secondary structure' 'hydrogen-bonded turn in beta-ladder'
                     value  DSSP DSSP
;

   #
save_
#
save__pdbx_feature_sequence_range.id
   _item_description.description  
;              The value of _pdbx_feature_sequence_range.id uniquely identifies
               a feature in the PDBX_FEATURE_SEQUENCE_RANGE category
;

   #
   _item.name            "_pdbx_feature_sequence_range.id"
   _item.category_id     pdbx_feature_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_feature_sequence_range.seq_range_id
   _item_description.description  
;              The value of _pdbx_feature_sequence_range.seq_range_id
               references a sequence_range definition in category
               PDBX_SEQUENCE_RANGE.
;

   #
   _item.name            "_pdbx_feature_sequence_range.seq_range_id"
   _item.category_id     pdbx_feature_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_sequence_range.seq_range_id"
   _item_linked.parent_name  "_pdbx_sequence_range.seq_range_id"
   #
save_
#
save__pdbx_feature_sequence_range.feature_name
   _item_description.description  
;              _pdbx_feature_sequence_range.feature_name identifies a feature
                by name.
;

   #
   _item.name            "_pdbx_feature_sequence_range.feature_name"
   _item.category_id     pdbx_feature_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_sequence_range.feature_type
   _item_description.description  
;              _pdbx_feature_sequence_range.feature_type identifies the
                type of feature.
;

   #
   _item.name            "_pdbx_feature_sequence_range.feature_type"
   _item.category_id     pdbx_feature_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     value  
     uri    
   #
save_
#
save__pdbx_feature_sequence_range.feature
   _item_description.description  "              The value of _pdbx_feature_sequence_range.feature_name."
   #
   _item.name            "_pdbx_feature_sequence_range.feature"
   _item.category_id     pdbx_feature_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_sequence_range.feature_identifier
   _item_description.description  
;              _pdbx_feature_sequence_range.feature_identifier is an
               additional identifier used to identify or
               accession this feature.
;

   #
   _item.name            "_pdbx_feature_sequence_range.feature_identifier"
   _item.category_id     pdbx_feature_sequence_range
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_sequence_range.feature_assigned_by
   _item_description.description  
;              _pdbx_feature_sequence_range.feature_assigned_by identifies
                the individual, organization or program that assigned
                the feature.
;

   #
   _item.name            "_pdbx_feature_sequence_range.feature_assigned_by"
   _item.category_id     pdbx_feature_sequence_range
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_sequence_range.feature_citation_id
   _item_description.description  
;              _pdbx_feature_sequence_range.feature_citation_id is a
                reference to a citation in the CITATION category
;

   #
   _item.name            "_pdbx_feature_sequence_range.feature_citation_id"
   _item.category_id     pdbx_feature_sequence_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_sequence_range.feature_citation_id"
   _item_linked.parent_name  "_citation.id"
   #
save_
#
save__pdbx_feature_sequence_range.feature_software_id
   _item_description.description  
;              _pdbx_feature_sequence_range.feature_software_id is a
                reference to an application descripted in the
                SOFTWARE category.
;

   #
   _item.name            "_pdbx_feature_sequence_range.feature_software_id"
   _item.category_id     pdbx_feature_sequence_range
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_linked.child_name   "_pdbx_feature_sequence_range.feature_software_id"
   _item_linked.parent_name  "_software.name"
   #
save_
#
save_pdbx_feature_assembly
   _category.description     
;              Data items in the PDBX_FEATURE_ASSEMBLY category records
               information about properties pertaining to this
               structural assembly.
;

   _category.id              pdbx_feature_assembly
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_feature_assembly.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     pdbx_erf_group   
   #
   _category_examples.detail  
;
    Example 1 - Biological process for functional assembly
;

   _category_examples.case    
;
     loop_
    _pdbx_feature_assembly.id
    _pdbx_feature_assembly.assembly_id
    _pdbx_feature_assembly.feature_name
    _pdbx_feature_assembly.feature
    _pdbx_feature_assembly.feature_type
    _pdbx_feature_assembly.feature_assigned_by
    _pdbx_feature_assembly.feature_citation_id
        1 b1  'biological process'  'nitrogen metabolism' value GO GO
;

   #
save_
#
save__pdbx_feature_assembly.id
   _item_description.description  
;              The value of _pdbx_feature_assembly.id uniquely identifies a
               feature in the PDBX_FEATURE_ASSEMBLY category.
;

   #
   _item.name            "_pdbx_feature_assembly.id"
   _item.category_id     pdbx_feature_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_feature_assembly.assembly_id
   _item_description.description  
;              The value of _pdbx_feature_assembly.assembly_id references an
               assembly definition in category STRUCT_BIOL
;

   #
   _item.name            "_pdbx_feature_assembly.assembly_id"
   _item.category_id     pdbx_feature_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_feature_assembly.assembly_id"
   _item_linked.parent_name  "_struct_biol.id"
   #
save_
#
save__pdbx_feature_assembly.feature_name
   _item_description.description  
;              _pdbx_feature_assembly.feature_name identifies a feature
                by name.
;

   #
   _item.name            "_pdbx_feature_assembly.feature_name"
   _item.category_id     pdbx_feature_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_assembly.feature_type
   _item_description.description  
;              _pdbx_feature_assembly.feature_type identifies the
                type of feature.
;

   #
   _item.name            "_pdbx_feature_assembly.feature_type"
   _item.category_id     pdbx_feature_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     value  
     uri    
   #
save_
#
save__pdbx_feature_assembly.feature
   _item_description.description  "              The value of _pdbx_feature_assembly.feature_name."
   #
   _item.name            "_pdbx_feature_assembly.feature"
   _item.category_id     pdbx_feature_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_assembly.feature_identifier
   _item_description.description  
;              _pdbx_feature_assembly_range.feature_identifier is an
               additional identifier used to identify or
               accession this feature.
;

   #
   _item.name            "_pdbx_feature_assembly.feature_identifier"
   _item.category_id     pdbx_feature_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_assembly.feature_assigned_by
   _item_description.description  
;              _pdbx_feature_assembly.feature_assigned_by identifies
                the individual, organization or program that assigned
                the feature.
;

   #
   _item.name            "_pdbx_feature_assembly.feature_assigned_by"
   _item.category_id     pdbx_feature_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_assembly.feature_citation_id
   _item_description.description  
;              _pdbx_feature_assembly.feature_citation_id is a
                reference to a citation in the CITATION category
;

   #
   _item.name            "_pdbx_feature_assembly.feature_citation_id"
   _item.category_id     pdbx_feature_assembly
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_assembly.feature_citation_id"
   _item_linked.parent_name  "_citation.id"
   #
save_
#
save__pdbx_feature_assembly.feature_software_id
   _item_description.description  
;              _pdbx_feature_assembly.feature_software_id is a
                reference to an application described in the
                SOFTWARE category.
;

   #
   _item.name            "_pdbx_feature_assembly.feature_software_id"
   _item.category_id     pdbx_feature_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_linked.child_name   "_pdbx_feature_assembly.feature_software_id"
   _item_linked.parent_name  "_software.name"
   #
save_
#
save_pdbx_feature_monomer
   _category.description     
;              Data items in the PDBX_FEATURE_MONOMER category records
               information about properties pertaining to particular
               monomers in this structure.
;

   _category.id              pdbx_feature_monomer
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_feature_monomer.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     pdbx_erf_group   
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_feature_monomer.id
    _pdbx_feature_monomer.label_alt_id
    _pdbx_feature_monomer.label_asym_id
    _pdbx_feature_monomer.label_comp_id
    _pdbx_feature_monomer.label_seq_id
    _pdbx_feature_monomer.feature_name
    _pdbx_feature_monomer.feature
    _pdbx_feature_monomer.feature_type
    _pdbx_feature_monomer.feature_assigned_by
    _pdbx_feature_monomer.feature_citation_id
     1 . A ASP 1 'SASA'  129.4  value POPS  pops
     1 . A ILE 2 'SASA'   35.5  value POPS  pops
     1 . A VAL 3 'SASA'   87.2  value POPS  pops
;

   #
save_
#
save__pdbx_feature_monomer.id
   _item_description.description  
;              The value of _pdbx_feature_monomer.id uniquely identifies
               a feature in the PDBX_FEATURE_MONOMER category.
;

   #
   _item.name            "_pdbx_feature_monomer.id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_feature_monomer.feature_name
   _item_description.description  
;              _pdbx_feature_monomer.feature_name identifies a feature
                by name.
;

   #
   _item.name            "_pdbx_feature_monomer.feature_name"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_monomer.feature_type
   _item_description.description  
;              _pdbx_feature_monomer.feature_type identifies the
                type of feature.
;

   #
   _item.name            "_pdbx_feature_monomer.feature_type"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     value  
     uri    
   #
save_
#
save__pdbx_feature_monomer.feature
   _item_description.description  "              The value of _pdbx_feature_monomer.feature_name."
   #
   _item.name            "_pdbx_feature_monomer.feature"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_monomer.feature_identifier
   _item_description.description  
;              _pdbx_feature_monomer.feature_identifier is an
               additional identifier used to identify or
               accession this feature.
;

   #
   _item.name            "_pdbx_feature_monomer.feature_identifier"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_monomer.feature_assigned_by
   _item_description.description  
;              _pdbx_feature_monomer.feature_assigned_by identifies
                the individual, organization or program that
                assigned the feature.
;

   #
   _item.name            "_pdbx_feature_monomer.feature_assigned_by"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_feature_monomer.feature_citation_id
   _item_description.description  
;              _pdbx_feature_monomer.feature_citation_id is a
                reference to a citation in the CITATION category.
;

   #
   _item.name            "_pdbx_feature_monomer.feature_citation_id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_monomer.feature_citation_id"
   _item_linked.parent_name  "_citation.id"
   #
save_
#
save__pdbx_feature_monomer.feature_software_id
   _item_description.description  
;              _pdbx_feature_monomer.feature_software_id is a
                reference to an application described in the
                SOFTWARE category.
;

   #
   _item.name            "_pdbx_feature_monomer.feature_software_id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_linked.child_name   "_pdbx_feature_monomer.feature_software_id"
   _item_linked.parent_name  "_software.name"
   #
save_
#
save__pdbx_feature_monomer.label_alt_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_pdbx_feature_monomer.label_alt_id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_monomer.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_feature_monomer.label_asym_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_feature_monomer.label_asym_id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_monomer.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_feature_monomer.label_comp_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_feature_monomer.label_comp_id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_feature_monomer.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_feature_monomer.label_seq_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_feature_monomer.label_seq_id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_feature_monomer.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_feature_monomer.auth_asym_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_feature_monomer.auth_asym_id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_monomer.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_feature_monomer.auth_comp_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_feature_monomer.auth_comp_id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_monomer.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_feature_monomer.auth_seq_id
   _item_description.description  
;              A component of the identifier for the monomer.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_feature_monomer.auth_seq_id"
   _item.category_id     pdbx_feature_monomer
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_feature_monomer.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__diffrn_radiation.pdbx_analyzer
   _item_description.description  
; Indicates the method used to obtain monochromatic radiation.
  _diffrn_radiation.monochromator describes the primary beam
  monochromator (pre-specimen monochromation).
  _diffrn_radiation.pdbx_analyzer specifies the
  post-diffraction analyser (post-specimen) monochromation.
  Note that monochromators may have either 'parallel' or
  'antiparallel' orientation. It is assumed that the
  geometry is parallel unless specified otherwise.
  In a parallel geometry, the position of the monochromator
  allows the incident beam and the final post-specimen
  and post-monochromator beam to be as close to parallel
  as possible. In a parallel geometry, the diffracting
  planes in the specimen and monochromator will be parallel
  when 2*theta(monochromator) is equal to 2*theta (specimen).
  For further discussion see R. Jenkins and R. Snyder,
  Introduction to X-ray Powder Diffraction, Wiley (1996),
  pp. 164-5.
;

   #
   _item.name            "_diffrn_radiation.pdbx_analyzer"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     GE(111)  
     "Zr filter"  
     "Ge 220"  
     none  
     "equatorial mounted graphite (0001)"  
     "Si (111), antiparallel"  
   #
   _item_aliases.dictionary  cif_pd.dic
   _item_aliases.version     1.0
   _item_aliases.alias_name  "_pd_instr_monochr_post_spec"
   #
save_
#
save_pdbx_exptl_pd
   _category.description     
;              Data items in the pdbx_exptl_pd record information about
               powder sample preparations.
;

   _category.id              pdbx_exptl_pd
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_exptl_pd.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
save_
#
save__pdbx_exptl_pd.entry_id
   _item_description.description  
;              The value of _pdbx_exptl_pd.entry_id uniquely identifies a
               record in the PDBX_EXPTL_PD category.
;

   #
   _item.name            "_pdbx_exptl_pd.entry_id"
   _item.category_id     pdbx_exptl_pd
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_exptl_pd.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__pdbx_exptl_pd.spec_preparation_pH
   _item_description.description  "  The pH at which the powder sample was prepared."
   #
   _item.name            "_pdbx_exptl_pd.spec_preparation_pH"
   _item.category_id     pdbx_exptl_pd
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_exptl_pd.spec_preparation_pH_range
   _item_description.description  
; The range of pH values at which the sample was prepared.   Used when
  a point estimate of pH is not appropriate.
;

   #
   _item.name            "_pdbx_exptl_pd.spec_preparation_pH_range"
   _item.category_id     pdbx_exptl_pd
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "5.6 - 6.4"
   #
save_
#
save__pdbx_exptl_pd.spec_preparation
   _item_description.description  
; A description of preparation steps for producing the
  diffraction specimen from the sample. Include any procedures
  related to grinding, sieving, spray drying, etc.
;

   #
   _item.name            "_pdbx_exptl_pd.spec_preparation"
   _item.category_id     pdbx_exptl_pd
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "POLYCRYSTAL SLURRY"  
     "wet grinding in acetone"  
     "sieved through a 44 micron (325 mesh/inch) sieve"  
     "spray dried in water with 1% clay"  
   #
   _item_aliases.dictionary  cif_pd.dic
   _item_aliases.version     1.0
   _item_aliases.alias_name  "_pd_spec_preparation"
   #
save_
#
save__refine.pdbx_pd_number_of_powder_patterns
   _item_description.description  "     The total number of powder patterns used."
   #
   _item.name            "_refine.pdbx_pd_number_of_powder_patterns"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__refine.pdbx_pd_number_of_points
   _item_description.description  "     The total number of data points in the processed diffractogram."
   #
   _item.name            "_refine.pdbx_pd_number_of_points"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
   _item_aliases.dictionary  cif_pd.dic
   _item_aliases.version     1.0
   _item_aliases.alias_name  "_pd_proc_number_of_points"
   #
save_
#
save__refine.pdbx_pd_meas_number_of_points
   _item_description.description  
;     The total number of points in the measured
      diffractogram.
;

   #
   _item.name            "_refine.pdbx_pd_meas_number_of_points"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
   _item_aliases.dictionary  cif_pd.dic
   _item_aliases.version     1.0
   _item_aliases.alias_name  "_pd_meas_number_of_points"
   #
save_
#
save__refine.pdbx_pd_proc_ls_prof_R_factor
   _item_description.description  
;      Rietveld/Profile fit R factors.
       Note that the R factor computed for Rietveld refinements
       using the extracted reflection intensity values (often
       called the Rietveld or Bragg R factor, R~B~) is not properly
       a profile R factor.
       pdbx_pd_proc_ls_prof_R_factor, often called R~p~, is an
       unweighted fitness metric for the agreement between the
       observed and computed diffraction patterns
        R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) |
               / sum~i~ ( I~obs~(i) )
   Note that in the above equations,
   w(i) is the weight for the ith data point
   I~obs~(i) is the observed intensity for the ith data
             point, sometimes referred to as y~i~(obs) or
             y~oi~.
   I~calc~(i) is the computed intensity for the ith data
              point with background and other corrections
              applied to match the scale of the observed dataset,
              sometimes referred to as y~i~(calc) or
              y~ci~.
   n is the total number of data points (see _refine.pdbx_pd_number_of_points)
     less the number of data points excluded from the refinement.
   p is the total number of refined parameters.
;

   #
   _item.name            "_refine.pdbx_pd_proc_ls_prof_R_factor"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.dictionary  cif_pd.dic
   _item_aliases.version     1.0
   _item_aliases.alias_name  "_pd_proc_ls_prof_R_factor"
   #
save_
#
save__refine.pdbx_pd_proc_ls_prof_wR_factor
   _item_description.description  
;      Rietveld/Profile fit R factors.
       Note that the R factor computed for Rietveld refinements
       using the extracted reflection intensity values (often
       called the Rietveld or Bragg R factor, R~B~) is not properly
       a profile R factor.
       pdbx_pd_proc_ls_prof_wR_factor often called R~wp~, is a
       weighted fitness metric for the agreement between the
       observed and computed diffraction patterns
       R~wp~ = SQRT {
             sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ )
           / sum~i~ ( w(i) [I~obs~(i)]^2^ ) }
   Note that in the above equations,
   w(i) is the weight for the ith data point
   I~obs~(i) is the observed intensity for the ith data
             point, sometimes referred to as y~i~(obs) or
             y~oi~.
   I~calc~(i) is the computed intensity for the ith data
              point with background and other corrections
              applied to match the scale of the observed dataset,
              sometimes referred to as y~i~(calc) or
              y~ci~.
   n is the total number of data points (see _refine.pdbx_pd_number_of_points)
     less the number of data points excluded from the refinement.
   p is the total number of refined parameters.
;

   #
   _item.name            "_refine.pdbx_pd_proc_ls_prof_wR_factor"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.dictionary  cif_pd.dic
   _item_aliases.version     1.0
   _item_aliases.alias_name  "_pd_proc_ls_prof_wR_factor"
   #
save_
#
save__refine.pdbx_pd_Marquardt_correlation_coeff
   _item_description.description  
;  The correlation coefficient between the observed and
   calculated structure factors for reflections included in
   the refinement. This correlation factor is found in the
   fitting using the Levenberg-Marquardt algorithm to search
   for the minimum value of chisquare. Almost all computer
   codes for Rietveld refinement employ the Gauss-Newton algorithm
   to find parameters which minimize the weighted sum of squares
   of the residuals.
   A description of the equations is given on
    http://www.water.hut.fi/~tkarvone/fr_org_s.htm
;

   #
   _item.name            "_refine.pdbx_pd_Marquardt_correlation_coeff"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.pdbx_pd_Fsqrd_R_factor
   _item_description.description  
;   Residual factor R for reflections that satisfy the resolution
    limits established by _refine.ls_d_res_high and
    _refine.ls_d_res_low and the observation limit established by
    _reflns.observed_criterion.
                   sum|F~obs~**2 - F~calc~**2|
               R = ---------------------
                        sum|F~obs~**2|
               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes
               sum is taken over the specified reflections
;

   #
   _item.name            "_refine.pdbx_pd_Fsqrd_R_factor"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
save_
#
save__refine.pdbx_pd_ls_matrix_band_width
   _item_description.description  '      The least squares refinement "band matrix" approximation to the full matrix.'
   #
   _item.name            "_refine.pdbx_pd_ls_matrix_band_width"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save_pdbx_reflns_twin
   _category.description     "             Details decribing crystallographic twinning."
   _category.id              pdbx_reflns_twin
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reflns_twin.crystal_id"  
     "_pdbx_reflns_twin.diffrn_id"  
     "_pdbx_reflns_twin.operator"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refln_group      
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_reflns_twin.diffrn_id
    _pdbx_reflns_twin.crystal_id
    _pdbx_reflns_twin.type
    _pdbx_reflns_twin.operator
    _pdbx_reflns_twin.fraction
    _pdbx_reflns_twin.mean_I2_over_mean_I_square
    _pdbx_reflns_twin.mean_F_square_over_mean_F2
       1 1  merohedral     'h,-h-k,-l'   .43   1.3  .84
;

   #
save_
#
save__pdbx_reflns_twin.diffrn_id
   _item_description.description  
;             The diffraction data set identifier.  A reference to
              _diffrn.id in category DIFFRN.
;

   #
   _item.name            "_pdbx_reflns_twin.diffrn_id"
   _item.category_id     pdbx_reflns_twin
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reflns_twin.crystal_id
   _item_description.description  
;             The crystal identifier.  A reference to
              _exptl_crystal.id in category EXPTL_CRYSTAL.
;

   #
   _item.name            "_pdbx_reflns_twin.crystal_id"
   _item.category_id     pdbx_reflns_twin
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reflns_twin.domain_id
   _item_description.description  "             An identifier for the twin domain."
   #
   _item.name            "_pdbx_reflns_twin.domain_id"
   _item.category_id     pdbx_reflns_twin
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reflns_twin.type
   _item_description.description  
;
  There are two types of twinning: merohedral or hemihedral
                                   non-merohedral or epitaxial

  For merohedral twinning the diffraction patterns from the different domains are
  completely superimposable.   Hemihedral twinning is a special case of merohedral
  twinning. It only involves two distinct domains.  Pseudo-merohedral twinning is
  a subclass merohedral twinning in which lattice is coincidentally superimposable.

  In the case of non-merohedral or epitaxial twinning  the reciprocal
  lattices do not superimpose exactly. In this case the  diffraction pattern
  consists of two (or more) interpenetrating lattices, which can in principle
  be separated.
;

   #
   _item.name            "_pdbx_reflns_twin.type"
   _item.category_id     pdbx_reflns_twin
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     merohedral         
     hemihedral         
     non-merohedral     
     pseudo-merohedral  
     epitaxial          
     tetartohedral      
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_reflns_twin.type"  epitaxial          .  
     "_pdbx_reflns_twin.type"  hemihedral         .  
     "_pdbx_reflns_twin.type"  merohedral         .  
     "_pdbx_reflns_twin.type"  non-merohedral     .  
     "_pdbx_reflns_twin.type"  pseudo-merohedral  .  
     "_pdbx_reflns_twin.type"  tetartohedral      .  
   #
save_
#
save__pdbx_reflns_twin.operator
   _item_description.description  
;

The possible merohedral or hemihedral twinning operators for different
point groups are:

True point group  	Twin operation  	hkl related to
3                      	2 along a,b             h,-h-k,-l
                       	2 along a*,b*           h+k,-k,-l
                        2 along c               -h,-k,l
4                       2 along a,b,a*,b*       h,-k,-l
6                       2 along a,b,a*,b*       h,-h-k,-l
321                     2 along a*,b*,c         -h,-k,l
312                     2 along a,b,c           -h,-k,l
23                      4 along a,b,c            k,-h,l

References:
 Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and
 Overcoming Crystal Twinning.

 and information from the following on-line sites:

   CNS site http://cns.csb.yale.edu/v1.1/
   CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html
   SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html
;

   #
   _item.name            "_pdbx_reflns_twin.operator"
   _item.category_id     pdbx_reflns_twin
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     h,-h-k,-l  
     h+k,-k,-l  
     -h,-k,l    
     h,-k,-l    
     h,-h-k,-l  
     -h,-k,l    
     k,-h,l     
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_reflns_twin.operator"  -h,-k,l    .  
     "_pdbx_reflns_twin.operator"  h+k,-k,-l  .  
     "_pdbx_reflns_twin.operator"  h,-h-k,-l  .  
     "_pdbx_reflns_twin.operator"  h,-k,-l    .  
     "_pdbx_reflns_twin.operator"  k,-h,l     .  
   #
save_
#
save__pdbx_reflns_twin.fraction
   _item_description.description  
;
The twin fraction or twin factor represents a quantitative parameter for the
crystal twinning.  The value 0 represents no twinning, < 0.5 partial twinning,
 = 0.5 for perfect twinning.
;

   #
   _item.name            "_pdbx_reflns_twin.fraction"
   _item.category_id     pdbx_reflns_twin
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
save_
#
save__pdbx_reflns_twin.mean_I2_over_mean_I_square
   _item_description.description  
;
The ideal statistics for twinned crystals. The values calculated with the
acentric data are given below.

Statistic	Untwinned data	Perfect twinned data
<I^2>/<I>^2	2.0             1.5
<F>^2/<F^2>	0.785           0.865

References:
 Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and
     Overcoming Crystal Twinning.

 and information from the following on-line sites:
   CNS site http://cns.csb.yale.edu/v1.1/
   CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html
   SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html
;

   #
   _item.name            "_pdbx_reflns_twin.mean_I2_over_mean_I_square"
   _item.category_id     pdbx_reflns_twin
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_reflns_twin.mean_F_square_over_mean_F2
   _item_description.description  
;
The ideal statistics for twinned crystals. The values calculated with the
acentric data are given below.

Statistic	Untwinned data	Perfect twinned data
<I^2>/<I>^2	2.0             1.5
<F>^2/<F^2>	0.785           0.865

References:
 Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and
     Overcoming Crystal Twinning.

 and information from the following on-line sites:
   CNS site http://cns.csb.yale.edu/v1.1/
   CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html
   SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html
;

   #
   _item.name            "_pdbx_reflns_twin.mean_F_square_over_mean_F2"
   _item.category_id     pdbx_reflns_twin
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_conn.pdbx_dist_value
   _item_description.description  "             Distance value for this contact."
   #
   _item.name            "_struct_conn.pdbx_dist_value"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__struct_conn.pdbx_value_order
   _item_description.description  
;              The chemical bond order associated with the specified atoms in
               this contact.
;

   #
   _item.name            "_struct_conn.pdbx_value_order"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
   #
save_
#
save_pdbx_struct_info
   _category.description     "             Special features of this structural entry."
   _category.id              pdbx_struct_info
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_info.type"  
     "_pdbx_struct_info.value"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_struct_info.type
    _pdbx_struct_info.value
    'nonpolymer_zero_occupancy_flag'            Y
    'polymer_zero_occupancy_flag'               Y
    'multiple_model_flag'                       Y
    'multiple_model_details'                    'Model 3 missing ligand ACX'
    'nonpolymer_details'                        'Disordered ligand geometry for C34 with missing pyridine ring'
    'missing atoms in alternate conformations'  Y
;

   #
save_
#
save__pdbx_struct_info.type
   _item_description.description  "             The information category/type for this item."
   #
   _item.name            "_pdbx_struct_info.type"
   _item.category_id     pdbx_struct_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     nonpolymer_zero_occupancy_flag  
     polymer_zero_occupancy_flag  
     multiple_model_flag  
     multiple_model_details  
     nonpolymer_details  
     "missing atoms in alternate conformations"  
   #
save_
#
save__pdbx_struct_info.value
   _item_description.description  "             The value of this information item."
   #
   _item.name            "_pdbx_struct_info.value"
   _item.category_id     pdbx_struct_info
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_info.details
   _item_description.description  "             Additional details about this information item."
   #
   _item.name            "_pdbx_struct_info.details"
   _item.category_id     pdbx_struct_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_re_refinement
   _category.description     
;             Describes the origin of the experimental data used in this
              entry.
;

   _category.id              pdbx_re_refinement
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_re_refinement.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entry_group      
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_re_refinement.entry_id          1ABC
    _pdbx_re_refinement.citation_id       2
    _pdbx_re_refinement.details           'Re-refinement of data from entry 1ABC'
;

   #
save_
#
save__pdbx_re_refinement.entry_id
   _item_description.description  "             The identifier for entry where the experimental data was obtained."
   #
   _item.name            "_pdbx_re_refinement.entry_id"
   _item.category_id     pdbx_re_refinement
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_re_refinement.citation_id
   _item_description.description  
;             A pointer to _citation.id in category CITATION describing the
              citation of the entry from from which the experimental data
              were obtained.
;

   #
   _item.name            "_pdbx_re_refinement.citation_id"
   _item.category_id     pdbx_re_refinement
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_re_refinement.details
   _item_description.description  "             Additional details about this re-refinement."
   #
   _item.name            "_pdbx_re_refinement.details"
   _item.category_id     pdbx_re_refinement
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_pdbx_struct_assembly_prop
   _category.description     
;              Properties and features of structural assemblies.
               ABSA (A^2) is the "Total buried surface are [A^2}"
               SSA (A^2) is the "Surface area for the complex [A^2]"
               MORE is "Internal energy [kcal/mol]"
;

   _category.id              pdbx_struct_assembly_prop
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_assembly_prop.type"  
     "_pdbx_struct_assembly_prop.biol_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_assembly_prop.biol_id    1
    _pdbx_struct_assembly_prop.type       ABSA
    _pdbx_struct_assembly_prop.value      1456.7
    _pdbx_struct_assembly_prop.details    '   '
;

   #
save_
#
save__pdbx_struct_assembly_prop.biol_id
   _item_description.description  "             The identifier for the assembly used in category PDBX_STRUCT_ASSEMBLY."
   #
   _item.name            "_pdbx_struct_assembly_prop.biol_id"
   _item.category_id     pdbx_struct_assembly_prop
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_assembly_prop.type
   _item_description.description  
;             The property type for the assembly.
              ABSA (A^2) is the "Total buried surface area (A^2)"
              SSA (A^2) is "Surface area for the complex (A^2)"
              MORE is "Internal energy (kcal/mol)"
;

   #
   _item.name            "_pdbx_struct_assembly_prop.type"
   _item.category_id     pdbx_struct_assembly_prop
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "ABSA (A^2)"  
     "SSA (A^2)"  
     MORE  
   #
save_
#
save__pdbx_struct_assembly_prop.value
   _item_description.description  "             The value of the assembly property."
   #
   _item.name            "_pdbx_struct_assembly_prop.value"
   _item.category_id     pdbx_struct_assembly_prop
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_assembly_prop.details
   _item_description.description  "             Additional details about this assembly property."
   #
   _item.name            "_pdbx_struct_assembly_prop.details"
   _item.category_id     pdbx_struct_assembly_prop
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__struct_biol.pdbx_aggregation_state
   _item_description.description  "              A description of the structural aggregation in this assembly."
   #
   _item.name            "_struct_biol.pdbx_aggregation_state"
   _item.category_id     struct_biol
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     MONOMER   
     DIMER     
     TRIMER    
     TETRAMER  
     HEXAMER   
     MORE      
   #
save_
#
save__struct_biol.pdbx_assembly_method
   _item_description.description  "              The method or experiment used to determine this assembly."
   #
   _item.name            "_struct_biol.pdbx_assembly_method"
   _item.category_id     struct_biol
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "AUTHOR PROVIDED', 'LCMS', 'PISA', 'PQS"
   #
save_
#
save__entry.pdbx_DOI
   _item_description.description  
;   Document Object Identifier (DOI) for this entry registered
    with http://crossref.org.
;

   #
   _item.name            "_entry.pdbx_DOI"
   _item.category_id     entry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entry.pdbx_DOI"
   #
save_
#
save__citation.unpublished_flag
   _item_description.description  "   Flag to indicate that this citation will not be published."
   #
   _item.name            "_citation.unpublished_flag"
   _item.category_id     citation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id
   _item_description.description  
;  NCBI Taxonomy identifier for the gene source organism.

   Reference:

   Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
   Tatusova TA, Rapp BA (2000). Database resources of the National
   Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
   1;28(1):10-4

   Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
   Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
;

   #
   _item.name            "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id"
   _pdbx_item_description.description  "NCBI Taxonomy identifier for the gene source organism if known"
   #
save_
#
save__entity_src_gen.pdbx_host_org_ncbi_taxonomy_id
   _item_description.description  
;  NCBI Taxonomy identifier for the expression system organism.

   Reference:

   Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
   Tatusova TA, Rapp BA (2000). Database resources of the National
   Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
   1;28(1):10-4

   Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
   Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
;

   #
   _item.name            "_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save__entity_src_nat.pdbx_ncbi_taxonomy_id
   _item_description.description  
;  NCBI Taxonomy identifier for the source organism.

   Reference:

   Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
   Tatusova TA, Rapp BA (2000). Database resources of the National
   Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
   1;28(1):10-4

   Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
   Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
;

   #
   _item.name            "_entity_src_nat.pdbx_ncbi_taxonomy_id"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_entity_src_nat.pdbx_ncbi_taxonomy_id"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_entity_src_nat.pdbx_ncbi_taxonomy_id"
   _pdbx_item_description.description  "NCBI Taxonomy identifier for the source organism if known"
   #
save_
#
save_pdbx_struct_ref_seq_feature
   _category.description     
;              Data items in the PDBX_STRUCT_REF_SEQ_FEATURE category provide a
               mechanism for identifying and annotating sequence features.
;

   _category.id              pdbx_struct_ref_seq_feature
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_ref_seq_feature.feature_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_ref_seq_feature.feature_id        1
    _pdbx_struct_ref_seq_feature.align_id          algn2
    _pdbx_struct_ref_seq_feature.beg_auth_mon_id   GLU
    _pdbx_struct_ref_seq_feature.end_auth_mon_id   PHE
    _pdbx_struct_ref_seq_feature.beg_auth_seq_id   10
    _pdbx_struct_ref_seq_feature.end_auth_seq_id   14
    _pdbx_struct_ref_seq_feature.type             'variant'
    _pdbx_struct_ref_seq_feature.details
    ;  Special
    ;
;

   #
save_
#
save__pdbx_struct_ref_seq_feature.feature_id
   _item_description.description  
;              Uniquely identfies a sequence feature in
               the STRUCT_REF_SEQ_FEATURE  category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.feature_id"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_ref_seq_feature.align_id
   _item_description.description  
;              This data item is a pointer to _struct_ref_seq.align_id in
               the STRUCT_REF_SEQ  category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.align_id"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_ref_seq_feature.type
   _item_description.description  "              A classification of the feature"
   #
   _item.name            "_pdbx_struct_ref_seq_feature.type"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     deletion  
     "expression tag"  
     variant  
     other  
   #
save_
#
save__pdbx_struct_ref_seq_feature.details
   _item_description.description  "              A description of special aspects of the feature"
   #
   _item.name            "_pdbx_struct_ref_seq_feature.details"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_ref_seq_feature.pdb_strand_id
   _item_description.description  "              PDB strand/chain id."
   #
   _item.name            "_pdbx_struct_ref_seq_feature.pdb_strand_id"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
save_
#
save__pdbx_struct_ref_seq_feature.asym_id
   _item_description.description  "              Instance identifier for the polymer molecule."
   #
   _item.name            "_pdbx_struct_ref_seq_feature.asym_id"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
save_
#
save__pdbx_struct_ref_seq_feature.beg_auth_seq_id
   _item_description.description  
;
               Initial position in the PDB sequence segment.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.beg_auth_seq_id"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_struct_ref_seq_feature.end_auth_seq_id
   _item_description.description  
;
               Ending position in the PDB sequence segment
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.end_auth_seq_id"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_struct_ref_seq_feature.beg_seq_num
   _item_description.description  
;
               Initial position in the sequence segment.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.beg_seq_num"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_struct_ref_seq_feature.end_seq_num
   _item_description.description  
;
               Ending position in the sequence segment
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.end_seq_num"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_struct_ref_seq_feature.beg_auth_mon_id
   _item_description.description  
;
               Monomer ID at the initial position in the PDB sequence segment.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.beg_auth_mon_id"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_struct_ref_seq_feature.end_auth_mon_id
   _item_description.description  
;
               Monomer ID at the terminal position in the PDB sequence segment
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.end_auth_mon_id"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_struct_ref_seq_feature.beg_pdb_ins_code
   _item_description.description  
;
               Initial insertion code of the PDB sequence segment.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.beg_pdb_ins_code"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
save_
#
save__pdbx_struct_ref_seq_feature.end_pdb_ins_code
   _item_description.description  
;
               Terminal insertion code of the PDB sequence segment.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature.end_pdb_ins_code"
   _item.category_id     pdbx_struct_ref_seq_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
save_
#
save_pdbx_struct_ref_seq_feature_prop
   _category.description     
;
         Data items in the PDBX_STRUCT_REF_SEQ_FEATURE_PROP category provide a
         mechanism for identifying and annotating properties of sequence features.
;

   _category.id              pdbx_struct_ref_seq_feature_prop
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_ref_seq_feature_prop.feature_id"  
     "_pdbx_struct_ref_seq_feature_prop.property_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_ref_seq_feature_prop.feature_id       1
    _pdbx_struct_ref_seq_feature_prop.property_id      1
    _pdbx_struct_ref_seq_feature_prop.beg_db_mon_id   GLU
    _pdbx_struct_ref_seq_feature_prop.end_db_mon_id   PHE
    _pdbx_struct_ref_seq_feature_prop.beg_db_seq_id    100
    _pdbx_struct_ref_seq_feature_prop.end_db_seq_id    104
    _pdbx_struct_ref_seq_feature_prop.type             'VARIABLE_SPLICING'
    _pdbx_struct_ref_seq_feature_prop.value            'VSP_003456'
    _pdbx_struct_ref_seq_feature_prop.details
    ;  Special splice at ...
    ;
;

   #
save_
#
save__pdbx_struct_ref_seq_feature_prop.feature_id
   _item_description.description  
;              This data item is a pointer to _pdbx_struct_ref_seq_feature.feature_id in
               the STRUCT_REF_SEQ_FEATURE  category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature_prop.feature_id"
   _item.category_id     pdbx_struct_ref_seq_feature_prop
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_ref_seq_feature_prop.feature_id"
   _item_linked.parent_name  "_pdbx_struct_ref_seq_feature.feature_id"
   #
save_
#
save__pdbx_struct_ref_seq_feature_prop.property_id
   _item_description.description  
;              This uniquely identifies the a property of a sequence feature in
               the STRUCT_REF_SEQ_FEATURE_PROPx  category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature_prop.property_id"
   _item.category_id     pdbx_struct_ref_seq_feature_prop
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_ref_seq_feature_prop.type
   _item_description.description  "              Property type."
   #
   _item.name            "_pdbx_struct_ref_seq_feature_prop.type"
   _item.category_id     pdbx_struct_ref_seq_feature_prop
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "deletion', 'expression tag', 'variant', 'other"
   #
save_
#
save__pdbx_struct_ref_seq_feature_prop.value
   _item_description.description  "              Property value."
   #
   _item.name            "_pdbx_struct_ref_seq_feature_prop.value"
   _item.category_id     pdbx_struct_ref_seq_feature_prop
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_ref_seq_feature_prop.details
   _item_description.description  "              A description of special aspects of the property value pair."
   #
   _item.name            "_pdbx_struct_ref_seq_feature_prop.details"
   _item.category_id     pdbx_struct_ref_seq_feature_prop
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_ref_seq_feature_prop.beg_db_mon_id
   _item_description.description  
;              The begining monomer type found at the starting  position
               in the referenced database entry.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature_prop.beg_db_mon_id"
   _item.category_id     pdbx_struct_ref_seq_feature_prop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_ref_seq_feature_prop.end_db_mon_id
   _item_description.description  
;              The terminal monomer type found at the ending position
               in the referenced database entry.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature_prop.end_db_mon_id"
   _item.category_id     pdbx_struct_ref_seq_feature_prop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_ref_seq_feature_prop.beg_db_seq_id
   _item_description.description  
;              The begining monomer sequence  position
               in the referenced database entry.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature_prop.beg_db_seq_id"
   _item.category_id     pdbx_struct_ref_seq_feature_prop
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_ref_seq_feature_prop.end_db_seq_id
   _item_description.description  
;              The terminal monomer sequence position
               in the referenced database entry.
;

   #
   _item.name            "_pdbx_struct_ref_seq_feature_prop.end_db_seq_id"
   _item.category_id     pdbx_struct_ref_seq_feature_prop
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_struct_chem_comp_diagnostics
   _category.description     
;              Data items in the PDBX_STRUCT_CHEM_COMP_DIAGNOSTICS category provides
               structural diagnostics in chemical components instances.
;

   _category.id              pdbx_struct_chem_comp_diagnostics
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_chem_comp_diagnostics.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_chem_comp_diagnostics.ordinal        1
    _pdbx_struct_chem_comp_diagnostics.auth_comp_id   Q20
    _pdbx_struct_chem_comp_diagnostics.auth_seq_id   10
    _pdbx_struct_chem_comp_diagnostics.seq_num        .
    _pdbx_struct_chem_comp_diagnostics.pdb_strand_id  Q
    _pdbx_struct_chem_comp_diagnostics.asym_id        Q
    _pdbx_struct_chem_comp_diagnostics.type           'GEOMETRY'
    _pdbx_struct_chem_comp_diagnostics.details        'Strained geometry.  Long carbonyl bond at C10.'
;

   #
save_
#
save__pdbx_struct_chem_comp_diagnostics.details
   _item_description.description  "             Special structural details about this chemical component."
   #
   _item.name            "_pdbx_struct_chem_comp_diagnostics.details"
   _item.category_id     pdbx_struct_chem_comp_diagnostics
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_chem_comp_diagnostics.type
   _item_description.description  
;              A classification of the diagnostic for the chemical
               component instance
;

   #
   _item.name            "_pdbx_struct_chem_comp_diagnostics.type"
   _item.category_id     pdbx_struct_chem_comp_diagnostics
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     MISSING_ATOM     
     STEREOCHEMISTRY  
     VALENCE          
     GEOMETRY         
     LABELING         
     OTHER            
   #
save_
#
save__pdbx_struct_chem_comp_diagnostics.pdb_strand_id
   _item_description.description  "              PDB strand/chain id."
   #
   _item.name            "_pdbx_struct_chem_comp_diagnostics.pdb_strand_id"
   _item.category_id     pdbx_struct_chem_comp_diagnostics
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_diagnostics.pdb_strand_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_struct_chem_comp_diagnostics.asym_id
   _item_description.description  "              Instance identifier for the polymer molecule."
   #
   _item.name            "_pdbx_struct_chem_comp_diagnostics.asym_id"
   _item.category_id     pdbx_struct_chem_comp_diagnostics
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_diagnostics.asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_struct_chem_comp_diagnostics.auth_seq_id
   _item_description.description  
;
               PDB  position in the sequence.
;

   #
   _item.name            "_pdbx_struct_chem_comp_diagnostics.auth_seq_id"
   _item.category_id     pdbx_struct_chem_comp_diagnostics
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_diagnostics.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_struct_chem_comp_diagnostics.seq_num
   _item_description.description  
;
               Position in the sequence.
;

   #
   _item.name            "_pdbx_struct_chem_comp_diagnostics.seq_num"
   _item.category_id     pdbx_struct_chem_comp_diagnostics
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_diagnostics.seq_num"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_struct_chem_comp_diagnostics.auth_comp_id
   _item_description.description  
;
               PDB component ID
;

   #
   _item.name            "_pdbx_struct_chem_comp_diagnostics.auth_comp_id"
   _item.category_id     pdbx_struct_chem_comp_diagnostics
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     NAG  
     ATP  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_diagnostics.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_struct_chem_comp_diagnostics.pdb_ins_code
   _item_description.description  
;
               Insertion code of the monomer or ligand .
;

   #
   _item.name            "_pdbx_struct_chem_comp_diagnostics.pdb_ins_code"
   _item.category_id     pdbx_struct_chem_comp_diagnostics
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
save_
#
save__pdbx_struct_chem_comp_diagnostics.ordinal
   _item_description.description  
;
               An ordinal index for this category
;

   #
   _item.name            "_pdbx_struct_chem_comp_diagnostics.ordinal"
   _item.category_id     pdbx_struct_chem_comp_diagnostics
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__refine.pdbx_overall_phase_error
   _item_description.description  
;              The overall phase error for all reflections after refinement using
               the current refinement target.
;

   #
   _item.name            "_refine.pdbx_overall_phase_error"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.30
   #
save_
#
save__refine_ls_shell.pdbx_phase_error
   _item_description.description  "              The average phase error for all reflections in the resolution shell."
   #
   _item.name            "_refine_ls_shell.pdbx_phase_error"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.30
   #
save_
#
save__reflns.pdbx_Rrim_I_all
   _item_description.description  
;             The redundancy-independent merging R factor value Rrim,
              also denoted Rmeas, for merging all intensities in this
              data set.

                     sum~i~ [N~i~/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
              Rrim = ----------------------------------------------------
                                  sum~i~ ( sum~j~ I~j~ )

              I~j~   = the intensity of the jth observation of reflection i
              <I~i~> = the mean of the intensities of all observations of
                       reflection i
	       N~i~   = the redundancy (the number of times reflection i
                       has been measured).

              sum~i~ is taken over all reflections
              sum~j~ is taken over all observations of each reflection.

              Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
                   Biol. 4, 269-275.
                   Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
                   30, 203-205.
                   Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
;

   #
   _item.name            "_reflns.pdbx_Rrim_I_all"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_reflns.pdbx_Rrim_I_all"
   _pdbx_item_range.minimum  0.01
   _pdbx_item_range.maximum  0.435
   #
save_
#
save__reflns_shell.pdbx_Rrim_I_all
   _item_description.description  
;             The redundancy-independent merging R factor value Rrim,
              also denoted Rmeas, for merging all intensities in a
              given shell.

                     sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
              Rrim = --------------------------------------------------------
                                   sum~i~ ( sum~j~ I~j~ )

              I~j~   = the intensity of the jth observation of reflection i
              <I~i~> = the mean of the intensities of all observations of
                       reflection i
	      N~i~   = the redundancy (the number of times reflection i
                       has been measured).

              sum~i~ is taken over all reflections
              sum~j~ is taken over all observations of each reflection.

              Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
                   Biol. 4, 269-275.
                   Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
                   30, 203-205.
                   Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
;

   #
   _item.name            "_reflns_shell.pdbx_Rrim_I_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_reflns_shell.pdbx_Rrim_I_all"
   _pdbx_item_range.minimum  0.0
   _pdbx_item_range.maximum  7.203
   #
save_
#
save__reflns.pdbx_Rpim_I_all
   _item_description.description  
;             The precision-indicating merging R factor value Rpim,
              for merging all intensities in this data set.

                     sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
              Rpim = --------------------------------------------------
                                   sum~i~ ( sum~j~ I~j~ )

              I~j~   = the intensity of the jth observation of reflection i
              <I~i~> = the mean of the intensities of all observations
                       of reflection i
              N~i~   = the redundancy (the number of times reflection i
                       has been measured).

              sum~i~ is taken over all reflections
              sum~j~ is taken over all observations of each reflection.

              Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
                   Biol. 4, 269-275.
                   Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
                   30, 203-205.
                   Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
;

   #
   _item.name            "_reflns.pdbx_Rpim_I_all"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_reflns.pdbx_Rpim_I_all"
   _pdbx_item_range.minimum  0.01
   _pdbx_item_range.maximum  0.173
   #
save_
#
save__reflns_shell.pdbx_Rpim_I_all
   _item_description.description  
;             The precision-indicating merging R factor value Rpim,
              for merging all intensities in a given shell.

                     sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
              Rpim = --------------------------------------------------
                                   sum~i~ ( sum~j~ I~j~ )

              I~j~   = the intensity of the jth observation of reflection i
              <I~i~> = the mean of the intensities of all observations of
                       reflection i
              N~i~   = the redundancy (the number of times reflection i
                       has been measured).

              sum~i~ is taken over all reflections
              sum~j~ is taken over all observations of each reflection.

              Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
                   Biol. 4, 269-275.
                   Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
                   30, 203-205.
                   Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
;

   #
   _item.name            "_reflns_shell.pdbx_Rpim_I_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_reflns_shell.pdbx_Rpim_I_all"
   _pdbx_item_range.minimum  0.01
   _pdbx_item_range.maximum  1.0
   #
save_
#
save__reflns.pdbx_d_opt
   _item_description.description  
;          The optical resolution of the data set, d(opt), is the
              expected minimum distance between two resolved peaks in
              an electron-density map.

              d(opt) = {2[sigma(Patt)2^ + sigma(sph)2^]}1/2^

              sigma(Patt) = standard deviation of the Gaussian function
                            fitted to the Patterson origin peak
              sigma(sph)  = standard deviation of the Gaussian function
                            fitted to the origin peak of the spherical
                            interference function, representing the Fourier
                            transform of a sphere with radius 1/dmin
              dmin        = nominal resolution (_reflns.d_resolution_high)

              Ref: Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999).
                   Acta Cryst. D55, 191-205.
                   (see also http://www.ysbl.york.ac.uk/~alexei/sfcheck.html)
           Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
;

   #
   _item.name            "_reflns.pdbx_d_opt"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__struct_ncs_dom.pdbx_ens_id
   _item_description.description  
;        This is a unique identifier for a collection NCS related domains.
         This references item '_struct_ncs_ens.id'.
;

   #
   _item.name            "_struct_ncs_dom.pdbx_ens_id"
   _item.category_id     struct_ncs_dom
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_ncs_dom.pdbx_ens_id"
   _item_linked.parent_name  "_struct_ncs_ens.id"
   #
save_
#
save__struct_ncs_dom_lim.pdbx_ens_id
   _item_description.description  
;        This is a unique identifier for a collection NCS related domains.
         This references item '_struct_ncs_dom.pdbx_ens_id'.
;

   #
   _item.name            "_struct_ncs_dom_lim.pdbx_ens_id"
   _item.category_id     struct_ncs_dom_lim
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_struct_ncs_dom_lim.pdbx_ens_id"
   _item_linked.parent_name  "_struct_ncs_dom.pdbx_ens_id"
   #
save_
#
save__refine_ls_restr_ncs.pdbx_ens_id
   _item_description.description  
;        This is a unique identifier for a collection NCS related domains.
         This references item '_struct_ncs_dom.pdbx_ens_id'.
;

   #
   _item.name            "_refine_ls_restr_ncs.pdbx_ens_id"
   _item.category_id     refine_ls_restr_ncs
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_refine_ls_restr_ncs.pdbx_ens_id"
   _item_linked.parent_name  "_struct_ncs_dom.pdbx_ens_id"
   #
save_
#
save__struct.pdbx_model_type_details
   _item_description.description  "              A description of the type of structure model."
   #
   _item.name            "_struct.pdbx_model_type_details"
   _item.category_id     struct
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "MINIMIZED AVERAGE"
   #
save_
#
save__chem_comp_atom.pdbx_component_atom_id
   _item_description.description  
;              The atom identifier in the subcomponent where a
               larger component has been divided subcomponents.
;

   #
   _item.name            "_chem_comp_atom.pdbx_component_atom_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   loop_
   _item_examples.case
     CB  
     CA  
     CG  
   #
save_
#
save__chem_comp_atom.pdbx_component_comp_id
   _item_description.description  
;              The component identifier for the subcomponent where a
               larger component has been divided subcomponents.
;

   #
   _item.name            "_chem_comp_atom.pdbx_component_comp_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     HIS  
     PRO  
   #
save_
#
save__chem_comp.pdbx_subcomponent_list
   _item_description.description  "              The list of subcomponents contained in this component."
   #
   _item.name            "_chem_comp.pdbx_subcomponent_list"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "TSM DPH HIS CHF EMR"
   #
save_
#
save_pdbx_chem_comp_synonyms
   _category.description     "PDBX_CHEM_COMP_SYNONYMS holds chemical name and synonym correspondences."
   _category.id              pdbx_chem_comp_synonyms
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_synonyms.comp_id"  
     "_pdbx_chem_comp_synonyms.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group             
     pdbx_group                  
     chem_comp_group             
     chem_comp_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_synonyms.comp_id
    _pdbx_chem_comp_synonyms.ordinal
    _pdbx_chem_comp_synonyms.name
    _pdbx_chem_comp_synonyms.provenance
    ROC  1  Fortovase       DRUGBANK
    ROC  2  SAQUINAVIR      DRUGBANK
    ROC  3  "RO 31-8959"    ?
;

   #
save_
#
save__pdbx_chem_comp_synonyms.ordinal
   _item_description.description  "An ordinal index for this category"
   #
   _item.name            "_pdbx_chem_comp_synonyms.ordinal"
   _item.category_id     pdbx_chem_comp_synonyms
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_synonyms.name
   _item_description.description  "The synonym of this particular chemical component."
   #
   _item.name            "_pdbx_chem_comp_synonyms.name"
   _item.category_id     pdbx_chem_comp_synonyms
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_rcsb_chem_comp_synonyms.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__pdbx_chem_comp_synonyms.comp_id
   _item_description.description  "The chemical component for which this synonym applies."
   #
   _item.name            "_pdbx_chem_comp_synonyms.comp_id"
   _item.category_id     pdbx_chem_comp_synonyms
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_synonyms.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_chem_comp_synonyms.provenance
   _item_description.description  "The provenance of this synonym."
   #
   _item.name            "_pdbx_chem_comp_synonyms.provenance"
   _item.category_id     pdbx_chem_comp_synonyms
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     AUTHOR    .  
     DRUGBANK  .  
     CHEBI     .  
     CHEMBL    .  
     PDB       .  
     PUBCHEM   .  
   #
save_
#
save__pdbx_chem_comp_synonyms.type
   _item_description.description  "The type of this synonym."
   #
   _item.name            "_pdbx_chem_comp_synonyms.type"
   _item.category_id     pdbx_chem_comp_synonyms
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     Preferred  
     "Trade name"  
   #
save_
#
save_pdbx_chem_comp_feature
   _category.description     "             Additional features associated with the chemical component."
   _category.id              pdbx_chem_comp_feature
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_feature.comp_id"  
     "_pdbx_chem_comp_feature.type"  
     "_pdbx_chem_comp_feature.value"  
     "_pdbx_chem_comp_feature.source"  
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
     pdbx_group                  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_chem_comp_feature.comp_id
    _pdbx_chem_comp_feature.type
    _pdbx_chem_comp_feature.value
    _pdbx_chem_comp_feature.source
        05L   'CARBOHYDRATE ANOMER'  beta      PDB
	05L   'CARBOHYDRATE ISOMER'  D         PDB
	07E   'CARBOHYDRATE RING'    pyranose  PDB
;

   #
save_
#
save__pdbx_chem_comp_feature.comp_id
   _item_description.description  "              The component identifier for this feature."
   #
   _item.name            "_pdbx_chem_comp_feature.comp_id"
   _item.category_id     pdbx_chem_comp_feature
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     ABC  
     ATP  
   #
   _item_linked.child_name   "_pdbx_chem_comp_feature.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_chem_comp_feature.type
   _item_description.description  "              The component feature type."
   #
   _item.name            "_pdbx_chem_comp_feature.type"
   _item.category_id     pdbx_chem_comp_feature
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "CARBOHYDRATE ANOMER"  
     "CARBOHYDRATE ISOMER"  
     "CARBOHYDRATE RING"  
   #
   loop_
   _item_enumeration.value
     "CARBOHYDRATE ANOMER"  
     "CARBOHYDRATE ISOMER"  
     "CARBOHYDRATE RING"  
     "CARBOHYDRATE PRIMARY CARBONYL GROUP"  
   #
save_
#
save__pdbx_chem_comp_feature.support
   _item_description.description  "            The supporting evidence for this feature."
   #
   _item.name            "_pdbx_chem_comp_feature.support"
   _item.category_id     pdbx_chem_comp_feature
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Biological assay"  
     "Data obtained from PNAS August 17, 1999 vol. 96 no. 17 9586-9590"  
   #
save_
#
save__pdbx_chem_comp_feature.value
   _item_description.description  "              The component feature value."
   #
   _item.name            "_pdbx_chem_comp_feature.value"
   _item.category_id     pdbx_chem_comp_feature
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_chem_comp_feature.source
   _item_description.description  "              The information source for the component feature."
   #
   _item.name            "_pdbx_chem_comp_feature.source"
   _item.category_id     pdbx_chem_comp_feature
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     PDB       
     CHEBI     
     DRUGBANK  
     PUBCHEM   
   #
save_
#
save_pdbx_coordinate_model
   _category.description     "             The details of the composition of the coordinate model."
   _category.id              pdbx_coordinate_model
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_coordinate_model.asym_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
       loop_
       _pdbx_coordinate_model.type
       _pdbx_coordinate_model.asym_id
        'CA ATOMS ONLY'   A
        'CA ATOMS ONLY'   B
        'P ATOMS ONLY'         X
        'P ATOMS ONLY'         Y
;

   #
save_
#
save__pdbx_coordinate_model.asym_id
   _item_description.description  "    A reference to _struct_asym.id."
   #
   _item.name            "_pdbx_coordinate_model.asym_id"
   _item.category_id     pdbx_coordinate_model
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_coordinate_model.asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
   loop_
   _item_examples.case
     1  
     A  
   #
save_
#
save__pdbx_coordinate_model.type
   _item_description.description  "    A classification of the composition of the coordinate model."
   #
   _item.name            "_pdbx_coordinate_model.type"
   _item.category_id     pdbx_coordinate_model
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "CA ATOMS ONLY"  
     "P ATOMS ONLY"  
   #
   loop_
   _item_examples.case
     "CA ATOMS ONLY"  
     "P ATOMS ONLY"  
   #
save_
#
save_pdbx_struct_chem_comp_feature
   _category.description     
;              Data items in the PDBX_STRUCT_CHEM_COMP_FEATURE category provides
               structural annotations in chemical components instances.
;

   _category.id              pdbx_struct_chem_comp_feature
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_chem_comp_feature.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_chem_comp_feature.ordinal        1
    _pdbx_struct_chem_comp_feature.auth_comp_id   Q20
    _pdbx_struct_chem_comp_feature.auth_seq_id   10
    _pdbx_struct_chem_comp_feature.seq_num        .
    _pdbx_struct_chem_comp_feature.pdb_strand_id  Q
    _pdbx_struct_chem_comp_feature.asym_id        Q
    _pdbx_struct_chem_comp_feature.type           'SECONDARY STRUCTURE'
    _pdbx_struct_chem_comp_feature.details        'Helix of length 4 beginning at atom position C2A.'
;

   #
save_
#
save__pdbx_struct_chem_comp_feature.details
   _item_description.description  "             Special structural details about this chemical component."
   #
   _item.name            "_pdbx_struct_chem_comp_feature.details"
   _item.category_id     pdbx_struct_chem_comp_feature
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_chem_comp_feature.type
   _item_description.description  
;              A classification of the annotation for the chemical
               component instance
;

   #
   _item.name            "_pdbx_struct_chem_comp_feature.type"
   _item.category_id     pdbx_struct_chem_comp_feature
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "SECONDARY STRUCTURE"  
     STEREOCHEMISTRY  
     GEOMETRY  
     OTHER  
   #
save_
#
save__pdbx_struct_chem_comp_feature.pdb_strand_id
   _item_description.description  "              PDB strand/chain id."
   #
   _item.name            "_pdbx_struct_chem_comp_feature.pdb_strand_id"
   _item.category_id     pdbx_struct_chem_comp_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_feature.pdb_strand_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_struct_chem_comp_feature.asym_id
   _item_description.description  "              Instance identifier for the polymer molecule."
   #
   _item.name            "_pdbx_struct_chem_comp_feature.asym_id"
   _item.category_id     pdbx_struct_chem_comp_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_feature.asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_struct_chem_comp_feature.auth_seq_id
   _item_description.description  
;
               PDB position in the sequence.
;

   #
   _item.name            "_pdbx_struct_chem_comp_feature.auth_seq_id"
   _item.category_id     pdbx_struct_chem_comp_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_feature.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_struct_chem_comp_feature.seq_num
   _item_description.description  
;
               Position in the sequence.
;

   #
   _item.name            "_pdbx_struct_chem_comp_feature.seq_num"
   _item.category_id     pdbx_struct_chem_comp_feature
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_feature.seq_num"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_struct_chem_comp_feature.auth_comp_id
   _item_description.description  
;
               PDB component ID
;

   #
   _item.name            "_pdbx_struct_chem_comp_feature.auth_comp_id"
   _item.category_id     pdbx_struct_chem_comp_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     NAG  
     ATP  
   #
   _item_linked.child_name   "_pdbx_struct_chem_comp_feature.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_struct_chem_comp_feature.pdb_ins_code
   _item_description.description  
;
               Insertion code of the monomer or ligand .
;

   #
   _item.name            "_pdbx_struct_chem_comp_feature.pdb_ins_code"
   _item.category_id     pdbx_struct_chem_comp_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
save_
#
save__pdbx_struct_chem_comp_feature.ordinal
   _item_description.description  
;
               An ordinal index for this category
;

   #
   _item.name            "_pdbx_struct_chem_comp_feature.ordinal"
   _item.category_id     pdbx_struct_chem_comp_feature
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__software.pdbx_ordinal
   _item_description.description  
;
               An ordinal index for this category
;

   #
   _item.name            "_software.pdbx_ordinal"
   _item.category_id     software
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__atom_site.pdbx_formal_charge
   _item_description.description  
;              The net integer charge assigned to this atom. This is the
               formal charge assignment normally found in chemical diagrams.
;

   #
   _item.name            "_atom_site.pdbx_formal_charge"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_default.value  0
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      8   8  
      8  -8  
     -8  -8  
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
   _item_examples.detail
      1  "for an ammonium nitrogen"  
     -1  "for a chloride ion"  
   #
save_
#
save__reflns.pdbx_number_measured_all
   _item_description.description  
;              Total number of measured reflections.
;

   #
   _item.name            "_reflns.pdbx_number_measured_all"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
      23000  
     140000  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
save_
#
save__audit_author.pdbx_ordinal
   _item_description.description  
;              This data item defines the order of the author's name in the
               list of audit authors.
;

   #
   _item.name            "_audit_author.pdbx_ordinal"
   _item.category_id     audit_author
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save__audit_author.identifier_ORCID
   _item_description.description  "    The Open Researcher and Contributor ID (ORCID)."
   #
   _item.name            "_audit_author.identifier_ORCID"
   _item.category_id     audit_author
   _item.mandatory_code  no
   #
   _item_type.code  orcid_id
   #
   _item_examples.case  0000-0002-6681-547X
   #
save_
#
save__exptl_crystal.pdbx_mosaicity
   _item_description.description  
;
    Isotropic approximation of the distribution of mis-orientation angles
    specified in degrees of all the mosaic domain blocks in the crystal,
    represented as a standard deviation. Here, a mosaic block is a set of
    contiguous unit cells assumed to be perfectly aligned. Lower mosaicity
    indicates better ordered crystals. See for example:

    Nave, C. (1998). Acta Cryst. D54, 848-853.

    Note that many software packages estimate the mosaic rotation distribution
    differently and may combine several physical properties of the experiment
    into a single mosaic term. This term will help fit the modeled spots
    to the observed spots without necessarily being directly related to the
    physics of the crystal itself.
;

   #
   _item.name            "_exptl_crystal.pdbx_mosaicity"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_related.related_name   "_exptl_crystal.pdbx_mosaic_method"
   _item_related.function_code  associated_value
   #
save_
#
save__exptl_crystal.pdbx_mosaicity_esd
   _item_description.description  "    The uncertainty in the mosaicity estimate for the crystal."
   #
   _item.name            "_exptl_crystal.pdbx_mosaicity_esd"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
   _item_related.related_name   "_exptl_crystal.pdbx_mosaicity"
   _item_related.function_code  associated_esd
   #
save_
#
save__reflns_shell.pdbx_rejects
   _item_description.description  
;   The number of rejected reflections in the resolution
    shell.  Reflections may be rejected from scaling
    by setting the observation criterion,
    _reflns.observed_criterion.
;

   #
   _item.name            "_reflns_shell.pdbx_rejects"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__diffrn_reflns.pdbx_d_res_low
   _item_description.description  
;    The lowest resolution for the interplanar spacings in the
     reflection data set. This is the largest d value.
;

   #
   _item.name            "_diffrn_reflns.pdbx_d_res_low"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.pdbx_d_res_high
   _item_description.description  
;     The highest resolution for the interplanar spacings in the
      reflection data set. This is the smallest d value.
;

   #
   _item.name            "_diffrn_reflns.pdbx_d_res_high"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.pdbx_percent_possible_obs
   _item_description.description  
;  The percentage of geometrically possible reflections represented
   by reflections that satisfy the resolution limits established
   by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and
   the observation limit established by   _diffrn_reflns.observed_criterion.
;

   #
   _item.name            "_diffrn_reflns.pdbx_percent_possible_obs"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.pdbx_Rmerge_I_obs
   _item_description.description  
;         The R factor for merging the reflections that satisfy the
          resolution limits established by _diffrn_reflns.d_resolution_high
          and _diffrn_reflns.d_resolution_low and the observation limit
          established by _diffrn_reflns.observed_criterion.


               Rmerge(I) = [sum~i~(sum~j~|I~j~ - |)] / [sum~i~(sum~j~)]


               I~j~ = the intensity of the jth observation of reflection i
                 = the mean of the amplitudes of all observations of
                      reflection i

               sum~i~ is taken over all reflections
               sum~j~ is taken over all observations of each reflection
;

   #
   _item.name            "_diffrn_reflns.pdbx_Rmerge_I_obs"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.pdbx_Rsym_value
   _item_description.description  
;     The R factor for averaging the symmetry related reflections to a
      unique data set.
;

   #
   _item.name            "_diffrn_reflns.pdbx_Rsym_value"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.pdbx_chi_squared
   _item_description.description  "     Overall  Chi-squared statistic for the data set."
   #
   _item.name            "_diffrn_reflns.pdbx_chi_squared"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.pdbx_redundancy
   _item_description.description  "         The overall redundancy for the data set."
   #
   _item.name            "_diffrn_reflns.pdbx_redundancy"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.pdbx_rejects
   _item_description.description  
;   The number of rejected reflections in the data set.
    The reflections may be rejected by setting the
    observation criterion, _diffrn_reflns.observed_criterion.
;

   #
   _item.name            "_diffrn_reflns.pdbx_rejects"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__diffrn_reflns.pdbx_observed_criterion
   _item_description.description  
;  The criterion used to classify a reflection as 'observed'. This
   criterion is usually expressed in terms of a sigma(I) or
   sigma(F) threshold.
;

   #
   _item.name            "_diffrn_reflns.pdbx_observed_criterion"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_reflns.pdbx_number_obs
   _item_description.description  
;   The  number of reflections satisfying the observation criterion
    as in _diffrn_reflns.pdbx_observed_criterion
;

   #
   _item.name            "_diffrn_reflns.pdbx_number_obs"
   _item.category_id     diffrn_reflns
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_diffrn_reflns_shell
   _category.description     
;  Data items in the DIFFRN_REFLNS_SHELL category record details about
   the reflection data set within shells of resolution.
;

   _category.id              pdbx_diffrn_reflns_shell
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_diffrn_reflns_shell.d_res_high"  
     "_pdbx_diffrn_reflns_shell.d_res_low"  
     "_pdbx_diffrn_reflns_shell.diffrn_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     refln_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - diffraction properties with shells
;

   _category_examples.case    
;
   loop_
   _pdbx_diffrn_reflns_shell.diffrn_id
   _pdbx_diffrn_reflns_shell.d_res_low
   _pdbx_diffrn_reflns_shell.d_res_high
   _pdbx_diffrn_reflns_shell.number_obs
   _pdbx_diffrn_reflns_shell.percent_possible_obs
   _pdbx_diffrn_reflns_shell.Rmerge_I_obs
   _pdbx_diffrn_reflns_shell.chi_squared
   1 50.00 5.18 11791 100.000 0.029 1.154
   1 5.18  4.11 11717 100.000 0.033 1.098
   1 4.11  3.59 11792 100.000 0.043 1.044
   1 3.59  3.26 11718 100.000 0.059 1.104
   1 3.26  3.03 11753 100.000 0.087 1.160
   1 3.03  2.85 11811 100.000 0.130 1.169
   1 2.85  2.71 11752 100.000 0.174 1.170
   1 2.71  2.59 11767 100.000 0.227 1.165
;

   #
save_
#
save__pdbx_diffrn_reflns_shell.diffrn_id
   _item_description.description  
;    This data item is a pointer to _diffrn.id in the DIFFRN category.
     This item distingush the different data sets
;

   #
   _item.name            "_pdbx_diffrn_reflns_shell.diffrn_id"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_reflns_shell.diffrn_id"
   _item_linked.parent_name  "_diffrn.id"
   #
save_
#
save__pdbx_diffrn_reflns_shell.d_res_low
   _item_description.description  
;    The lowest resolution for the interplanar spacings in the
               resolution shell.
;

   #
   _item.name            "_pdbx_diffrn_reflns_shell.d_res_low"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_reflns_shell.d_res_high
   _item_description.description  
;     The highest resolution for the interplanar spacings in the
      resolution shell.
;

   #
   _item.name            "_pdbx_diffrn_reflns_shell.d_res_high"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_reflns_shell.percent_possible_obs
   _item_description.description  
;  The percentage of geometrically possible reflections represented
   by reflections that satisfy the resolution limits established
   by _diffrn_reflns_shell.d_resolution_high and
   _diffrn_reflns_shell.d_resolution_low and the observation limit
   established by  _diffrn_reflns.observed_criterion.
;

   #
   _item.name            "_pdbx_diffrn_reflns_shell.percent_possible_obs"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_reflns_shell.Rmerge_I_obs
   _item_description.description  
;     The R factor for the reflections that satisfy the merging
      criteria for the resolution shell.
;

   #
   _item.name            "_pdbx_diffrn_reflns_shell.Rmerge_I_obs"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_reflns_shell.Rsym_value
   _item_description.description  
;     The R factor for averaging the symmetry related reflections
      for the resolution shell.
;

   #
   _item.name            "_pdbx_diffrn_reflns_shell.Rsym_value"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_reflns_shell.chi_squared
   _item_description.description  "     The overall Chi-squared statistic for the resolution shell."
   #
   _item.name            "_pdbx_diffrn_reflns_shell.chi_squared"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_reflns_shell.redundancy
   _item_description.description  "     The overall redundancy for the resolution shell."
   #
   _item.name            "_pdbx_diffrn_reflns_shell.redundancy"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_reflns_shell.rejects
   _item_description.description  "   The number of rejected reflections in the resolution shell"
   #
   _item.name            "_pdbx_diffrn_reflns_shell.rejects"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_reflns_shell.number_obs
   _item_description.description  "    The number of observed reflections in the resolution shell."
   #
   _item.name            "_pdbx_diffrn_reflns_shell.number_obs"
   _item.category_id     pdbx_diffrn_reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__struct_site.pdbx_evidence_code
   _item_description.description  "              Source of evidence supporting the assignment of this site."
   #
   _item.name            "_struct_site.pdbx_evidence_code"
   _item.category_id     struct_site
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     SOFTWARE  
     AUTHOR    
     UNKNOWN   
   #
save_
#
save__struct.pdbx_CASP_flag
   _item_description.description  
;   The item indicates whether the entry is a CASP target, a CASD-NMR target,
    or similar target participating in methods development experiments.
;

   #
   _item.name            "_struct.pdbx_CASP_flag"
   _item.category_id     struct
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _pdbx_item_description.name         "_struct.pdbx_CASP_flag"
   _pdbx_item_description.description  "Selecting a prediction target identifies the deposition as a CASP (Critical Assessment of Techniques for Protein Structure Prediction), CASD-NMR (Critical Assessment of Automated Structure Determination of Proteins from NMR Data), or Foldit target. When identifying a deposited protein structure as a prediction target, the depositors agree to the conditions of CASP, CASD-NMR, and Foldit: (1) the polymer sequence will be released to the public immediately, and (2) the coordinates and any related data will be released to the public after an eight week hold from the deposition date."
   #
save_
#
save__refine.pdbx_overall_SU_R_free_Cruickshank_DPI
   _item_description.description  
;              The overall standard uncertainty (estimated standard deviation)
               of the displacement parameters based on the crystallographic
               R-free value, expressed in a formalism known as the dispersion
               precision indicator (DPI).

               Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.
;

   #
   _item.name            "_refine.pdbx_overall_SU_R_free_Cruickshank_DPI"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_refine.pdbx_overall_SU_R_free_Cruickshank_DPI"
   _pdbx_item_description.description  "Precision index (DPI) by Cruickshank to estimate the precision of coordinates obtained by structural refinement of protein diffraction data."
   #
save_
#
save__refine.pdbx_overall_SU_R_free_Blow_DPI
   _item_description.description  
;              The overall standard uncertainty (estimated standard deviation)
               of the displacement parameters based on the crystallographic
               R-free value, expressed in a formalism known as the dispersion
               precision indicator (DPI).

               Ref: Blow, D (2002) Acta Cryst. D58, 792-797
;

   #
   _item.name            "_refine.pdbx_overall_SU_R_free_Blow_DPI"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_refine.pdbx_overall_SU_R_free_Blow_DPI"
   _pdbx_item_description.description  "Precision index (DPI) by Blow to estimate the precision of coordinates obtained by structural refinement of protein diffraction data."
   #
save_
#
save__refine.pdbx_overall_SU_R_Blow_DPI
   _item_description.description  
;              The overall standard uncertainty (estimated standard deviation)
               of the displacement parameters based on the crystallographic
               R value, expressed in a formalism known as the dispersion
               precision indicator (DPI).

               Ref: Blow, D (2002) Acta Cryst. D58, 792-797
;

   #
   _item.name            "_refine.pdbx_overall_SU_R_Blow_DPI"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_restr.pdbx_restraint_function
   _item_description.description  
;              The functional form of the restraint function used in the least-squares
               refinement.
;

   #
   _item.name            "_refine_ls_restr.pdbx_restraint_function"
   _item.category_id     refine_ls_restr
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     SINUSOIDAL    
     HARMONIC      
     SEMIHARMONIC  
   #
save_
#
save__atom_site.pdbx_auth_comp_id
   _item_description.description  "Author's residue name."
   #
   _item.name            "_atom_site.pdbx_auth_comp_id"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site.pdbx_auth_comp_id"
   #
save_
#
save__atom_site.pdbx_auth_asym_id
   _item_description.description  "Author's strand id."
   #
   _item.name            "_atom_site.pdbx_auth_asym_id"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site.pdbx_auth_asym_id"
   #
save_
#
save__atom_site.pdbx_auth_seq_id
   _item_description.description  "Author's sequence identifier."
   #
   _item.name            "_atom_site.pdbx_auth_seq_id"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site.pdbx_auth_seq_id"
   #
save_
#
save_pdbx_bond_distance_limits
   _category.description     
;             This category provides a table of upper and lower distance
              limits used as criteria in determining covalent bonds.
              The table is organized by atom type pairs.
;

   _category.id              pdbx_bond_distance_limits
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_bond_distance_limits.atom_type_1"  
     "_pdbx_bond_distance_limits.atom_type_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - Abbreviated bond distance limit table
;

   _category_examples.case    
;
 loop_
 _pdbx_bond_distance_limits.atom_type_1
 _pdbx_bond_distance_limits.atom_type_2
 _pdbx_bond_distance_limits.lower_limit
 _pdbx_bond_distance_limits.upper_limit
  N   Ag  1.85 2.70
  O   Ag  1.85 2.70
  S   Ag  2.00 3.00
  Al   H  1.35 1.65
  As   H  1.20 1.60
  N   Au  1.80 2.80
  O   Au  1.80 2.80
  S   Au  1.80 3.00
  B    B  1.45 1.95
  C    B  1.20 1.85
  F    B  1.20 1.75
 # ... abbreviated ...
;

   #
save_
#
save__pdbx_bond_distance_limits.atom_type_1
   _item_description.description  "              The first atom type defining the bond"
   #
   _item.name            "_pdbx_bond_distance_limits.atom_type_1"
   _item.category_id     pdbx_bond_distance_limits
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     C  
     N  
     P  
   #
save_
#
save__pdbx_bond_distance_limits.atom_type_2
   _item_description.description  "              The first atom type defining the bond"
   #
   _item.name            "_pdbx_bond_distance_limits.atom_type_2"
   _item.category_id     pdbx_bond_distance_limits
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     C  
     N  
     P  
   #
save_
#
save__pdbx_bond_distance_limits.lower_limit
   _item_description.description  "              The lower bond distance limit."
   #
   _item.name            "_pdbx_bond_distance_limits.lower_limit"
   _item.category_id     pdbx_bond_distance_limits
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_bond_distance_limits.upper_limit
   _item_description.description  "              The upper bond distance limit."
   #
   _item.name            "_pdbx_bond_distance_limits.upper_limit"
   _item.category_id     pdbx_bond_distance_limits
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_pdbx_soln_scatter
   _category.description     
;   Data items in the PDBX_SOLN_SCATTER category record details about a
    solution scattering experiment
;

   _category.id              pdbx_soln_scatter
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_soln_scatter.entry_id"  
     "_pdbx_soln_scatter.id"  
   #
   loop_
   _category_group.id
     inclusive_group            
     solution_scattering_group  
   #
   _category_examples.detail  " Example 1 - based on PDB entry 1HAQ"
   _category_examples.case    
;  loop_
   _pdbx_soln_scatter.entry_id
   _pdbx_soln_scatter.id
   _pdbx_soln_scatter.type
   _pdbx_soln_scatter.source_type
   _pdbx_soln_scatter.source_class
   _pdbx_soln_scatter.source_beamline
   _pdbx_soln_scatter.source_beamline_instrument
   _pdbx_soln_scatter.detector_specific
   _pdbx_soln_scatter.detector_type
   _pdbx_soln_scatter.temperature
   _pdbx_soln_scatter.sample_pH
   _pdbx_soln_scatter.num_time_frames
   _pdbx_soln_scatter.concentration_range
   _pdbx_soln_scatter.buffer_name
   _pdbx_soln_scatter.mean_guiner_radius
   _pdbx_soln_scatter.mean_guiner_radius_esd
   _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration
   _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd
   _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration
   _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd
   _pdbx_soln_scatter.protein_length
  1HAQ 1 x-ray     'SRS BEAMLINE 2.1' 'synchrotron' '2.1' . . '500-channel quadrant'
         288 . 10 '0.7 - 14' tris
         11.1 0.4 4.4 0.2 1.7 0.1 40
  1HAQ 2 neutron  'ILL'               'neutron source' . 'D11, D22' . 'area'
         .  .  .  '0.4 - 9.6'  'PBS in 99.9% D2O'
         11.3 0.4 3.9 0.2 1.51 0.06 '37.0 - 39.0'
  1HAQ 3 neutron  'ISIS' 'neutron source' 'Pulsed Neutron' 'LOQ' . 'AREA (TIME-OF-FLIGHT)'
         .  .  .  '3.7, 6.1'     'PBS in 99.9% D2O'
         11.7 0.5 . . . . 40.0
;

   #
save_
#
save__pdbx_soln_scatter.entry_id
   _item_description.description  "    This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_pdbx_soln_scatter.entry_id"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_soln_scatter.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__pdbx_soln_scatter.id
   _item_description.description  
;   The value of _pdbx_soln_scatter.id must
    uniquely identify the sample in the category PDBX_SOLN_SCATTER
;

   #
   _item.name            "_pdbx_soln_scatter.id"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_soln_scatter.type
   _item_description.description  "   The type of solution scattering experiment carried out"
   #
   _item.name            "_pdbx_soln_scatter.type"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     x-ray      
     neutron    
     modelling  
   #
save_
#
save__pdbx_soln_scatter.source_beamline
   _item_description.description  "   The beamline name used for the experiment"
   #
   _item.name            "_pdbx_soln_scatter.source_beamline"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_soln_scatter.source_beamline_instrument
   _item_description.description  "   The instrumentation used on the beamline"
   #
   _item.name            "_pdbx_soln_scatter.source_beamline_instrument"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_soln_scatter.detector_type
   _item_description.description  "    The general class of the radiation detector."
   #
   _item.name            "_pdbx_soln_scatter.detector_type"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_soln_scatter.detector_specific
   _item_description.description  
; The particular radiation detector. In general this will be a
   manufacturer, description, model number or some combination of
   these.
;

   #
   _item.name            "_pdbx_soln_scatter.detector_specific"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_soln_scatter.source_type
   _item_description.description  " The make, model, name or beamline of the source of radiation."
   #
   _item.name            "_pdbx_soln_scatter.source_type"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_soln_scatter.source_class
   _item_description.description  "  The general class of the radiation source."
   #
   _item.name            "_pdbx_soln_scatter.source_class"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "neutron source"  
     synchrotron  
   #
save_
#
save__pdbx_soln_scatter.num_time_frames
   _item_description.description  "    The number of time frame solution scattering images used."
   #
   _item.name            "_pdbx_soln_scatter.num_time_frames"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_soln_scatter.sample_pH
   _item_description.description  "   The pH value of the buffered sample."
   #
   _item.name            "_pdbx_soln_scatter.sample_pH"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_soln_scatter.temperature
   _item_description.description  
;    The temperature in kelvins at which the experiment
     was conducted
;

   #
   _item.name            "_pdbx_soln_scatter.temperature"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
save_
#
save__pdbx_soln_scatter.concentration_range
   _item_description.description  
;   The concentration range (mg/mL) of the complex in the
    sample used in the solution scattering experiment to
    determine the mean radius of structural elongation.
;

   #
   _item.name            "_pdbx_soln_scatter.concentration_range"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_units.code  mg_per_ml
   #
   _item_examples.case  "0.7 - 14"
   #
save_
#
save__pdbx_soln_scatter.buffer_name
   _item_description.description  
;  The name of the buffer used for the sample in the solution scattering
   experiment.
;

   #
   _item.name            "_pdbx_soln_scatter.buffer_name"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "acetic acid"
   #
save_
#
save__pdbx_soln_scatter.mean_guiner_radius
   _item_description.description  
;    The mean radius of structural elongation of the sample.
     In a given solute-solvent contrast, the radius of gyration
     R_G is a measure of structural elongation if the internal
     inhomogeneity of scattering densities has no effect. Guiner
     analysis at low Q gives the R_G and the forward scattering at
     zero angle I(0).

         lnl(Q) = lnl(0) - R_G^2Q^2/3

     where
           Q = 4(pi)sin(theta/lamda)
           2theta = scattering angle
           lamda = wavelength

     The above expression is valid in a QR_G range for extended
     rod-like particles. The relative I(0)/c values ( where
      c = sample concentration) for sample measurements in a
     constant buffer for a single sample data session, gives the
     relative masses of the protein(s) studied when referenced
     against a standard.

     see: O.Glatter & O.Kratky, (1982). Editors of "Small angle
          X-ray Scattering, Academic Press, New York.
          O.Kratky. (1963). X-ray small angle scattering with
          substances of biological interest in diluted solutions.
          Prog. Biophys. Chem., 13, 105-173.

          G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
          of X-ray and neutron scatter from rigid rods of non-uniform
          cross section and finite length. J.Appl. Crystallog., 18, 452-460.

     If the structure is elongated, the mean radius of gyration
     of the cross-sectional structure R_XS  and the mean cross sectional
     intensity at zero angle [I(Q).Q]_Q->0 is obtained from

        ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
;

   #
   _item.name            "_pdbx_soln_scatter.mean_guiner_radius"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_units.code  nanometres
   #
   _item_type.code  float
   #
   _item_related.related_name   "_pdbx_soln_scatter.mean_guiner_radius_esd"
   _item_related.function_code  associated_esd
   #
save_
#
save__pdbx_soln_scatter.mean_guiner_radius_esd
   _item_description.description  
;    The estimated standard deviation for the
     mean radius of structural elongation of the sample.
     In a given solute-solvent contrast, the radius of gyration
     R_G is a measure of structural elongation if the internal
     inhomogeneity of scattering densities has no effect. Guiner
     analysis at low Q give the R_G and the forward scattering at
     zero angle I(0).

         lnl(Q) = lnl(0) - R_G^2Q^2/3

     where
           Q = 4(pi)sin(theta/lamda)
           2theta = scattering angle
           lamda = wavelength

     The above expression is valid in a QR_G range for extended
     rod-like particles. The relative I(0)/c values ( where
      c = sample concentration) for sample measurements in a
     constant buffer for a single sample data session, gives the
     relative masses of the protein(s) studied when referenced
     against a standard.

     see:
         O.Glatter & O.Kratky, (1982). Editors of "Small angle
          X-ray Scattering, Academic Press, New York.
         O.Kratky. (1963). X-ray small angle scattering with
          substances of biological interest in diluted solutions.
          Prog. Biophys. Chem., 13, 105-173.
         G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
          of X-ray and neutron scatter from rigid rods of non-uniform
          cross section and finite length. J.Appl. Crystallog., 18, 452-460.

     If the structure is elongated, the mean radius of gyration
     of the cross-sectional structure R_XS  and the mean cross sectional
     intensity at zero angle [I(Q).Q]_Q->0 is obtained from
        ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
;

   #
   _item.name            "_pdbx_soln_scatter.mean_guiner_radius_esd"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_related.related_name   "_pdbx_soln_scatter.mean_guiner_radius"
   _item_related.function_code  associated_value
   #
save_
#
save__pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration
   _item_description.description  
;
     The minimum mean radius of structural elongation of the sample.
     In a given solute-solvent contrast, the radius of gyration
     R_G is a measure of structural elongation if the internal
     inhomogeneity of scattering densities has no effect. Guiner
     analysis at low Q give the R_G and the forward scattering at
     zero angle I(0).

         lnl(Q) = lnl(0) - R_G^2Q^2/3

     where
           Q = 4(pi)sin(theta/lamda)
           2theta = scattering angle
           lamda = wavelength

     The above expression is valid in a QR_G range for extended
     rod-like particles. The relative I(0)/c values ( where
      c = sample concentration) for sample measurements in a
     constant buffer for a single sample data session, gives the
     relative masses of the protein(s) studied when referenced
     against a standard.

     see:
         O.Glatter & O.Kratky, (1982). Editors of "Small angle
          X-ray Scattering, Academic Press, New York.
         O.Kratky. (1963). X-ray small angle scattering with
          substances of biological interest in diluted solutions.
          Prog. Biophys. Chem., 13, 105-173.
         G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
          of X-ray and neutron scatter from rigid rods of non-uniform
          cross section and finite length. J.Appl. Crystallog., 18, 452-460.

     If the structure is elongated, the mean radius of gyration
     of the cross-sectional structure R_XS  and the mean cross sectional
     intensity at zero angle [I(Q).Q]_Q->0 is obtained from
        ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
;

   #
   _item.name            "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_related.related_name   "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd"
   _item_related.function_code  associated_esd
   #
save_
#
save__pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd
   _item_description.description  
;
     The estimated standard deviation for the
     minimum mean radius of structural elongation of the sample.
     In a given solute-solvent contrast, the radius of gyration
     R_G is a measure of structural elongation if the internal
     inhomogeneity of scattering densities has no effect. Guiner
     analysis at low Q give the R_G and the forward scattering at
     zero angle I(0).

        lnl(Q) = lnl(0) - R_G^2Q^2/3

     where
           Q = 4(pi)sin(theta/lamda)
           2theta = scattering angle
           lamda = wavelength

     The above expression is valid in a QR_G range for extended
     rod-like particles. The relative I(0)/c values ( where
      c = sample concentration) for sample measurements in a
     constant buffer for a single sample data session, gives the
     relative masses of the protein(s) studied when referenced
     against a standard.

     see:
         O.Glatter & O.Kratky, (1982). Editors of "Small angle
          X-ray Scattering, Academic Press, New York.
         O.Kratky. (1963). X-ray small angle scattering with
          substances of biological interest in diluted solutions.
          Prog. Biophys. Chem., 13, 105-173.
         G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
          of X-ray and neutron scatter from rigid rods of non-uniform
          cross section and finite length. J.Appl. Crystallog., 18, 452-460.

     If the structure is elongated, the mean radius of gyration
     of the cross-sectional structure R_XS  and the mean cross sectional
     intensity at zero angle [I(Q).Q]_Q->0 is obtained from

        ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
;

   #
   _item.name            "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_related.related_name   "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration"
   _item_related.function_code  associated_value
   #
save_
#
save__pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration
   _item_description.description  
;    The maximum mean radius of structural elongation of the sample.
     In a given solute-solvent contrast, the radius of gyration
     R_G is a measure of structural elongation if the internal
     inhomogeneity of scattering densities has no effect. Guiner
     analysis at low Q give the R_G and the forward scattering at
     zero angle I(0).

        lnl(Q) = lnl(0) - R_G^2Q^2/3

     where
           Q = 4(pi)sin(theta/lamda)
           2theta = scattering angle
           lamda = wavelength

     The above expression is valid in a QR_G range for extended
     rod-like particles. The relative I(0)/c values ( where
      c = sample concentration) for sample measurements in a
     constant buffer for a single sample data session, gives the
     relative masses of the protein(s) studied when referenced
     against a standard.

     see:
         O.Glatter & O.Kratky, (1982). Editors of "Small angle
          X-ray Scattering, Academic Press, New York.
         O.Kratky. (1963). X-ray small angle scattering with
          substances of biological interest in diluted solutions.
          Prog. Biophys. Chem., 13, 105-173.
         G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
          of X-ray and neutron scatter from rigid rods of non-uniform
          cross section and finite length. J.Appl. Crystallog., 18, 452-460.

     If the structure is elongated, the mean radius of gyration
     of the cross-sectional structure R_XS  and the mean cross sectional
     intensity at zero angle [I(Q).Q]_Q->0 is obtained from
        ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
;

   #
   _item.name            "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_related.related_name   "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd"
   _item_related.function_code  associated_esd
   #
save_
#
save__pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd
   _item_description.description  
;
     The estimated standard deviation for the
     minimum mean radius of structural elongation of the sample.
     In a given solute-solvent contrast, the radius of gyration
     R_G is a measure of structural elongation if the internal
     inhomogeneity of scattering densities has no effect. Guiner
     analysis at low Q give the R_G and the forward scattering at
     zero angle I(0).

         lnl(Q) = lnl(0) - R_G^2Q^2/3

     where
           Q = 4(pi)sin(theta/lamda)
           2theta = scattering angle
           lamda = wavelength

     The above expression is valid in a QR_G range for extended
     rod-like particles. The relative I(0)/c values ( where
      c = sample concentration) for sample measurements in a
     constant buffer for a single sample data session, gives the
     relative masses of the protein(s) studied when referenced
     against a standard.

     see:
         O.Glatter & O.Kratky, (1982). Editors of "Small angle
          X-ray Scattering, Academic Press, New York.
         O.Kratky. (1963). X-ray small angle scattering with
          substances of biological interest in diluted solutions.
          Prog. Biophys. Chem., 13, 105-173.
         G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
          of X-ray and neutron scatter from rigid rods of non-uniform
          cross section and finite length. J.Appl. Crystallog., 18, 452-460.

     If the structure is elongated, the mean radius of gyration
     of the cross-sectional structure R_XS  and the mean cross sectional
     intensity at zero angle [I(Q).Q]_Q->0 is obtained from
        ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
;

   #
   _item.name            "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_related.related_name   "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration"
   _item_related.function_code  associated_value
   #
save_
#
save__pdbx_soln_scatter.protein_length
   _item_description.description  
;
   The length (or range) of the protein sample under study.
   If the solution structure is approximated as an elongated elliptical
   cyclinder the length L is determined from,

     L = sqrt [12( (R_G)^2  -  (R_XS)^2 ) ]

   The length should also be given by

     L = pi I(0) / [ I(Q).Q]_Q->0
;

   #
   _item.name            "_pdbx_soln_scatter.protein_length"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_soln_scatter.data_reduction_software_list
   _item_description.description  "   A list of the software used in the data reduction"
   #
   _item.name            "_pdbx_soln_scatter.data_reduction_software_list"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  OTOKO
   #
save_
#
save__pdbx_soln_scatter.data_analysis_software_list
   _item_description.description  "   A list of the software used in the data analysis"
   #
   _item.name            "_pdbx_soln_scatter.data_analysis_software_list"
   _item.category_id     pdbx_soln_scatter
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "SCTPL5 GNOM"
   #
save_
#
save_pdbx_soln_scatter_model
   _category.description     
;   Data items in the PDBX_SOLN_SCATTER_MODEL category record details about the
    homology model fitting to the solution scatter data.
;

   _category.id              pdbx_soln_scatter_model
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_soln_scatter_model.id"  
     "_pdbx_soln_scatter_model.scatter_id"  
   #
   loop_
   _category_group.id
     inclusive_group            
     solution_scattering_group  
   #
save_
#
save__pdbx_soln_scatter_model.scatter_id
   _item_description.description  "    This data item is a pointer to  _pdbx_soln_scatter.id in the  PDBX_SOLN_SCATTER category."
   #
   _item.name            "_pdbx_soln_scatter_model.scatter_id"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_soln_scatter_model.scatter_id"
   _item_linked.parent_name  "_pdbx_soln_scatter.id"
   #
save_
#
save__pdbx_soln_scatter_model.id
   _item_description.description  
;   The value of _pdbx_soln_scatter_model.id must
    uniquely identify the sample in the category PDBX_SOLN_SCATTER_MODEL
;

   #
   _item.name            "_pdbx_soln_scatter_model.id"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_soln_scatter_model.details
   _item_description.description  "   A description of any additional details concerning the experiment."
   #
   _item.name            "_pdbx_soln_scatter_model.details"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;   Homology models were built for
    the 17 SCR domains and energy minimisations were
    performed to improve the connectivity in the fh model.
    triantennary complex-type carbohydrate structures
    (MAN3GLCNAC6GAL3FUC3NEUNAC1) were added to each of the
    N-linked glycosylation sites. a library of linker peptide
    conformations was used in domain modelling constrained
    by the solution scattering fits. modelling with the
    scattering data was also carried out by rotational
    search methods. the x-ray and neutron scattering curve
    I(Q) was calculated assuming a uniform scattering density
    for the spheres using the debye equation as adapted to
    spheres. x-ray curves were calculated from the hydrated
    sphere models without corrections for wavelength spread or
    beam divergence, while these corrections were applied for
    the neutron curves but now using unhydrated models.
;

   #
save_
#
save__pdbx_soln_scatter_model.method
   _item_description.description  "   A description of the methods used in the modelling"
   #
   _item.name            "_pdbx_soln_scatter_model.method"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "  Constrained scattering fitting of homology models"
   #
save_
#
save__pdbx_soln_scatter_model.software_list
   _item_description.description  "   A list of the software used in the modeeling"
   #
   _item.name            "_pdbx_soln_scatter_model.software_list"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "     INSIGHT II, HOMOLOGY, DISCOVERY, BIOPOLYMER, DELPHI"
   #
save_
#
save__pdbx_soln_scatter_model.software_author_list
   _item_description.description  "   A list of the software authors"
   #
   _item.name            "_pdbx_soln_scatter_model.software_author_list"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " MSI"
   #
save_
#
save__pdbx_soln_scatter_model.entry_fitting_list
   _item_description.description  
;   A list of the entries used to fit the model
    to the scattering data
;

   #
   _item.name            "_pdbx_soln_scatter_model.entry_fitting_list"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " PDB CODE 1HFI, 1HCC, 1HFH, 1VCC"
   #
save_
#
save__pdbx_soln_scatter_model.num_conformers_calculated
   _item_description.description  "   The number of model conformers calculated."
   #
   _item.name            "_pdbx_soln_scatter_model.num_conformers_calculated"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_soln_scatter_model.num_conformers_submitted
   _item_description.description  "   The number of model conformers submitted in the entry"
   #
   _item.name            "_pdbx_soln_scatter_model.num_conformers_submitted"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_soln_scatter_model.representative_conformer
   _item_description.description  "   The index of the representative conformer among the submitted conformers for the entry"
   #
   _item.name            "_pdbx_soln_scatter_model.representative_conformer"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_soln_scatter_model.conformer_selection_criteria
   _item_description.description  
;   A description of the conformer selection criteria
    used.
;

   #
   _item.name            "_pdbx_soln_scatter_model.conformer_selection_criteria"
   _item.category_id     pdbx_soln_scatter_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;  The modelled scattering curves were assessed by calculation of the
   RG, RSX-1 and RXS-2 values in the same Q ranges
   used in the experimental Guinier fits. models were
   then ranked using a goodness-of-fit R-factor
   defined by analogy with protein crystallography
   and based on the experimental curves in the Q range
   extending to 1.4 nm-1.
;

   #
save_
#
save__chem_comp.pdbx_model_coordinates_details
   _item_description.description  
;              This data item provides additional details about the model coordinates
               in the component definition.
;

   #
   _item.name            "_chem_comp.pdbx_model_coordinates_details"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__chem_comp.pdbx_model_coordinates_db_code
   _item_description.description  
;              This data item identifies the PDB database code from which the heavy
               atom model coordinates were obtained.
;

   #
   _item.name            "_chem_comp.pdbx_model_coordinates_db_code"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__chem_comp.pdbx_ideal_coordinates_details
   _item_description.description  
;              This data item identifies the source of the ideal coordinates in the
               component definition.
;

   #
   _item.name            "_chem_comp.pdbx_ideal_coordinates_details"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__chem_comp.pdbx_ideal_coordinates_missing_flag
   _item_description.description  "              This data item identifies if ideal coordinates are missing in this definition."
   #
   _item.name            "_chem_comp.pdbx_ideal_coordinates_missing_flag"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "ideal coordinates are not provided or incomplete"  
     N  "ideal coordinates are provided"  
   #
   _item_default.value  N
   #
save_
#
save__chem_comp.pdbx_model_coordinates_missing_flag
   _item_description.description  "              This data item identifies if model coordinates are missing in this definition."
   #
   _item.name            "_chem_comp.pdbx_model_coordinates_missing_flag"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "model coordinates are not provided or incomplete"  
     N  "model coordinates are provided"  
   #
   _item_default.value  N
   #
save_
#
save__chem_comp.pdbx_initial_date
   _item_description.description  "              Date component was added to database."
   #
   _item.name            "_chem_comp.pdbx_initial_date"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_initial_date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__chem_comp.pdbx_modified_date
   _item_description.description  "              Date component was last modified."
   #
   _item.name            "_chem_comp.pdbx_modified_date"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_modified_date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__chem_comp_atom.pdbx_alt_atom_id
   _item_description.description  
;              An alternative identifier for the atom. This data item would be
               used in cases where alternative nomenclatures exist for labelling
               atoms in a group.
;

   #
   _item.name            "_chem_comp_atom.pdbx_alt_atom_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
save_
#
save__chem_comp_atom.pdbx_alt_comp_id
   _item_description.description  
;              An alternative identifier for the atom. This data item would be
               used in cases where alternative nomenclatures exist for labelling
               atoms in a group.
;

   #
   _item.name            "_chem_comp_atom.pdbx_alt_comp_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
save_
#
save__chem_comp_atom.pdbx_model_Cartn_x_ideal
   _item_description.description  
;              An alternative x component of the coordinates for this atom in this
               component specified as orthogonal angstroms.
;

   #
   _item.name            "_chem_comp_atom.pdbx_model_Cartn_x_ideal"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_atom.pdbx_model_Cartn_y_ideal"  
     "_chem_comp_atom.pdbx_model_Cartn_z_ideal"  
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_atom.pdbx_model_Cartn_y_ideal
   _item_description.description  
;              An alternative y component of the coordinates for this atom in this
               component specified as orthogonal angstroms.
;

   #
   _item.name            "_chem_comp_atom.pdbx_model_Cartn_y_ideal"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_atom.pdbx_model_Cartn_x_ideal"  
     "_chem_comp_atom.pdbx_model_Cartn_z_ideal"  
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_atom.pdbx_model_Cartn_z_ideal
   _item_description.description  
;              An alternative z component of the coordinates for this atom in this
               component specified as orthogonal angstroms.
;

   #
   _item.name            "_chem_comp_atom.pdbx_model_Cartn_z_ideal"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_dependent.dependent_name
     "_chem_comp_atom.pdbx_model_Cartn_x_ideal"  
     "_chem_comp_atom.pdbx_model_Cartn_y_ideal"  
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_units.code  angstroms
   #
save_
#
save__chem_comp_atom.pdbx_stereo_config
   _item_description.description  "              The chiral configuration of the atom that is a chiral center."
   #
   _item.name            "_chem_comp_atom.pdbx_stereo_config"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__chem_comp_atom.pdbx_aromatic_flag
   _item_description.description  "              A flag indicating an aromatic atom."
   #
   _item.name            "_chem_comp_atom.pdbx_aromatic_flag"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Yes - an aromatic atom"  
     N  "No  - not an aromatic atom"  
   #
save_
#
save__chem_comp_atom.pdbx_leaving_atom_flag
   _item_description.description  "              A flag indicating a leaving atom."
   #
   _item.name            "_chem_comp_atom.pdbx_leaving_atom_flag"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Yes - a leaving atom"  
     N  "No  - not a leaving atom"  
   #
save_
#
save__chem_comp_bond.pdbx_stereo_config
   _item_description.description  "              Stereochemical configuration across a double bond."
   #
   _item.name            "_chem_comp_bond.pdbx_stereo_config"
   _item.category_id     chem_comp_bond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     E  "entgegen for opposite"  
     Z  "zusammen for together"  
     N  none  
   #
save_
#
save__chem_comp_bond.pdbx_aromatic_flag
   _item_description.description  "              A flag indicating an aromatic bond."
   #
   _item.name            "_chem_comp_bond.pdbx_aromatic_flag"
   _item.category_id     chem_comp_bond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Yes - an aromatic bond"  
     N  "No  - not an aromatic bond"  
   #
save_
#
save_pdbx_chem_comp_descriptor
   _category.description     
;              Data items in the CHEM_COMP_DESCRIPTOR category provide
               string descriptors of component chemical structure.
;

   _category.id              pdbx_chem_comp_descriptor
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_descriptor.comp_id"  
     "_pdbx_chem_comp_descriptor.type"  
     "_pdbx_chem_comp_descriptor.program"  
     "_pdbx_chem_comp_descriptor.program_version"  
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
     pdbx_group                  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_descriptor.comp_id
    _pdbx_chem_comp_descriptor.descriptor
    _pdbx_chem_comp_descriptor.type
    _pdbx_chem_comp_descriptor.program
    _pdbx_chem_comp_descriptor.program_version
     ATP       c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
           SMILES           OPENEYE  1.5.0
;

   #
save_
#
save__pdbx_chem_comp_descriptor.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_chem_comp_descriptor.comp_id"
   _item.category_id     pdbx_chem_comp_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_descriptor.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_chem_comp_descriptor.descriptor
   _item_description.description  
;              This data item contains the descriptor value for this
               component.
;

   #
   _item.name            "_pdbx_chem_comp_descriptor.descriptor"
   _item.category_id     pdbx_chem_comp_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_chem_comp_descriptor.type
   _item_description.description  "              This data item contains the descriptor type."
   #
   _item.name            "_pdbx_chem_comp_descriptor.type"
   _item.category_id     pdbx_chem_comp_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     SMILES_CANNONICAL   deprecated  
     SMILES_CANONICAL    "Canonical SMILES descriptor"  
     SMILES              "SMILES descriptor"  
     InChI               "InChI descriptor"  
     InChI_MAIN          "InChI descriptor- main layer"  
     InChI_MAIN_FORMULA  "InChI descriptor- main layer - chemical formula sub-layer"  
     InChI_MAIN_CONNECT  "InChI descriptor- main layer - atom connection sub-layer"  
     InChI_MAIN_HATOM    "InChI descriptor- main layer - hydrogen atom sub-layer"  
     InChI_CHARGE        "InChI descriptor- charge layer"  
     InChI_STEREO        "InChI descriptor- stereochemical layer"  
     InChI_ISOTOPE       "InChI descriptor- isotopic layer"  
     InChI_FIXEDH        "InChI descriptor- fixed hydrogren layer"  
     InChI_RECONNECT     "InChI descriptor- reconnected layer"  
     InChIKey            "InChI descriptor- hash key form"  
   #
save_
#
save__pdbx_chem_comp_descriptor.program
   _item_description.description  
;              This data item contains the name of the program
               or library used to compute the descriptor.
;

   #
   _item.name            "_pdbx_chem_comp_descriptor.program"
   _item.category_id     pdbx_chem_comp_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     OPENEYE   "OpenEye OECHEM library"  
     CACTVS    "CACTVS  program library"  
     DAYLIGHT  "Daylight program library"  
     OTHER     "Other program or library"  
   #
save_
#
save__pdbx_chem_comp_descriptor.program_version
   _item_description.description  
;              This data item contains the version of the program
               or library used to compute the descriptor.
;

   #
   _item.name            "_pdbx_chem_comp_descriptor.program_version"
   _item.category_id     pdbx_chem_comp_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_chem_comp_descriptor.ordinal
   _item_description.description  "              Ordinal index for this category."
   #
   _item.name            "_pdbx_chem_comp_descriptor.ordinal"
   _item.category_id     pdbx_chem_comp_descriptor
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_chem_comp_identifier
   _category.description     
;              Data items in the CHEM_COMP_IDENTIFIER category provide
               identifiers for chemical components.
;

   _category.id              pdbx_chem_comp_identifier
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_identifier.comp_id"  
     "_pdbx_chem_comp_identifier.type"  
     "_pdbx_chem_comp_identifier.program"  
     "_pdbx_chem_comp_identifier.program_version"  
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
     pdbx_group                  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_identifier.comp_id
    _pdbx_chem_comp_identifier.identifier
    _pdbx_chem_comp_identifier.type
    _pdbx_chem_comp_identifier.program
    _pdbx_chem_comp_identifier.program_version
     ATP       "adenosine 5'-(tetrahydrogen triphosphate)"
        "SYSTEMATIC NAME" ACDLabs              10.04
;

   #
save_
#
save__pdbx_chem_comp_identifier.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_chem_comp_identifier.comp_id"
   _item.category_id     pdbx_chem_comp_identifier
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_identifier.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_chem_comp_identifier.identifier
   _item_description.description  
;              This data item contains the identifier value for this
               component.
;

   #
   _item.name            "_pdbx_chem_comp_identifier.identifier"
   _item.category_id     pdbx_chem_comp_identifier
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_chem_comp_identifier.type
   _item_description.description  "              This data item contains the identifier type."
   #
   _item.name            "_pdbx_chem_comp_identifier.type"
   _item.category_id     pdbx_chem_comp_identifier
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "COMMON NAME"                          "Common chemical name"  
     "SYSTEMATIC NAME"                      "Systematic chemical name"  
     "CAS REGISTRY NUMBER"                  "Chemical Abstracts Registry Number"  
     "PUBCHEM Identifier"                   "PubChem accession number"  
     "MDL Identifier"                       "Molecular Design Limited Identifier"  
     SYNONYM                                "Synonym chemical name"  
     "CONDENSED IUPAC CARB SYMBOL"          "Condensed IUPAC carbohydrate symbol"  
     "IUPAC CARB SYMBOL"                    "IUPAC carbohydrate symbol"  
     "SNFG CARB SYMBOL"                     "3D-SNFG carbohydrate symbol"  
     "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  "Condensed IUPAC carbohydrate symbol"  
     "IUPAC CARBOHYDRATE SYMBOL"            "IUPAC carbohydrate symbol"  
     "SNFG CARBOHYDRATE SYMBOL"             "3D-SNFG carbohydrate symbol"  
   #
save_
#
save__pdbx_chem_comp_identifier.program
   _item_description.description  
;              This data item contains the name of the program
               or library used to compute the identifier.
;

   #
   _item.name            "_pdbx_chem_comp_identifier.program"
   _item.category_id     pdbx_chem_comp_identifier
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     OPENEYE      "OpenEye OECHEM program"  
     DAYLIGHT     "Daylight program library"  
     ACD          "Advanced Chemistry Development Naming Program"  
     AUTONOM      "Belstein AutoNom Naming Program"  
     PUBCHEM_CID  "Compound  identifier"  
     PUBCHEM_SID  "Substance identifier"  
     OTHER        "Other program or library"  
     NONE         "Non-programmatic identifier"  
   #
save_
#
save__pdbx_chem_comp_identifier.program_version
   _item_description.description  
;              This data item contains the version of the program
               or library used to compute the identifier.
;

   #
   _item.name            "_pdbx_chem_comp_identifier.program_version"
   _item.category_id     pdbx_chem_comp_identifier
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_chem_comp_identifier.ordinal
   _item_description.description  "              Ordinal index for this category."
   #
   _item.name            "_pdbx_chem_comp_identifier.ordinal"
   _item.category_id     pdbx_chem_comp_identifier
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_chem_comp_import
   _category.description     
;              Data items in the PDBX_CHEM_COMP_IMPORT category identify
               existing chemical components to be imported into the
               current component definition.  Components in this list
               can be edited by instructions in categories
               pdbx_chem_comp_atom_edit and pdbx_chem_comp_bond_edit.
;

   _category.id              pdbx_chem_comp_import
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_import.comp_id"
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
     pdbx_group                  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_import.comp_id
     ATP
;

   #
save_
#
save__pdbx_chem_comp_import.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_chem_comp_import.comp_id"
   _item.category_id     pdbx_chem_comp_import
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_import.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save_pdbx_chem_comp_atom_edit
   _category.description     
;              Data items in the PDBX_CHEM_COMP_ATOM_EDIT category provide
               atom level editing instructions to be applied to imported
               chemical components.
;

   _category.id              pdbx_chem_comp_atom_edit
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_atom_edit.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
     pdbx_group                  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_atom_edit.ordinal
    _pdbx_chem_comp_atom_edit.comp_id
    _pdbx_chem_comp_atom_edit.edit_op
    _pdbx_chem_comp_atom_edit.atom_id
    1 'LYS'  DELETE  'HN2'
;

   #
save_
#
save__pdbx_chem_comp_atom_edit.ordinal
   _item_description.description  "          This data item uniquely identifies and orders each  atom edit instruction."
   #
   _item.name            "_pdbx_chem_comp_atom_edit.ordinal"
   _item.category_id     pdbx_chem_comp_atom_edit
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_atom_edit.comp_id
   _item_description.description  
;              This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_chem_comp_atom_edit.comp_id"
   _item.category_id     pdbx_chem_comp_atom_edit
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_edit.comp_id"
   _item_linked.parent_name  "_pdbx_chem_comp_import.comp_id"
   #
save_
#
save__pdbx_chem_comp_atom_edit.edit_op
   _item_description.description  "              The operation applied to the named imported component."
   #
   _item.name            "_pdbx_chem_comp_atom_edit.edit_op"
   _item.category_id     pdbx_chem_comp_atom_edit
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     RENAME          "Rename the target atom to "  
     DELETE          "Remove the target atom from the component"  
     ADD             "Add the edit_atom_id with specified bond order to the component"  
     CHARGE          "Assign charge to edit_atom_id"  
     PARTIAL_CHARGE  "Assign partial charge to edit_atom_id"  
     MODEL_CARTN_X   "Assign model X Cartesian coordinate to edit_atom_id"  
     MODEL_CARTN_Y   "Assign model Y Cartesian coordinate to edit_atom_id"  
     MODEL_CARTN_Z   "Assign model Z Cartesian coordinate to edit_atom_id"  
     STEREO_CONFIG   "Stereochemical configuration"  
     AROMATIC_FLAG   "Aromatic flag"  
   #
save_
#
save__pdbx_chem_comp_atom_edit.atom_id
   _item_description.description  "              The identifier for the target atom in imported component to be edited."
   #
   _item.name            "_pdbx_chem_comp_atom_edit.atom_id"
   _item.category_id     pdbx_chem_comp_atom_edit
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_chem_comp_atom_edit.edit_atom_id
   _item_description.description  "              The identifier for the edited atom in the generated component."
   #
   _item.name            "_pdbx_chem_comp_atom_edit.edit_atom_id"
   _item.category_id     pdbx_chem_comp_atom_edit
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_chem_comp_atom_edit.edit_atom_value
   _item_description.description  "              The value for the edited atomic property value in the generated component."
   #
   _item.name            "_pdbx_chem_comp_atom_edit.edit_atom_value"
   _item.category_id     pdbx_chem_comp_atom_edit
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_chem_comp_bond_edit
   _category.description     
;              Data items in the PDBX_CHEM_COMP_BOND_EDIT category provide
               bond level editing instructions to be applied to imported
               chemical components.
;

   _category.id              pdbx_chem_comp_bond_edit
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_bond_edit.comp_id"  
     "_pdbx_chem_comp_bond_edit.edit_op"  
     "_pdbx_chem_comp_bond_edit.atom_id_1"  
     "_pdbx_chem_comp_bond_edit.atom_id_2"  
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
     pdbx_group                  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_bond_edit.ordinal
    _pdbx_chem_comp_bond_edit.comp_id
    _pdbx_chem_comp_bond_edit.edit_op
    _pdbx_chem_comp_bond_edit.atom_id_1
    _pdbx_chem_comp_bond_edit.atom_id_2
    1 'LYS'  DELETE 'OXT' 'HXT'
;

   #
save_
#
save__pdbx_chem_comp_bond_edit.ordinal
   _item_description.description  "              This data item uniquely identifies and orders each bond edit instruction."
   #
   _item.name            "_pdbx_chem_comp_bond_edit.ordinal"
   _item.category_id     pdbx_chem_comp_bond_edit
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_bond_edit.comp_id
   _item_description.description  
;              This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_chem_comp_bond_edit.comp_id"
   _item.category_id     pdbx_chem_comp_bond_edit
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_bond_edit.comp_id"
   _item_linked.parent_name  "_pdbx_chem_comp_import.comp_id"
   #
save_
#
save__pdbx_chem_comp_bond_edit.edit_op
   _item_description.description  "              The operation or assignment applied to the named imported component."
   #
   _item.name            "_pdbx_chem_comp_bond_edit.edit_op"
   _item.category_id     pdbx_chem_comp_bond_edit
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     DELETE         "Remove the target atom from the component"  
     ADD            "Add the edit_atom_id to the component"  
     VALUE_ORDER    "Bond order"  
     VALUE_DIST     "Bond distance"  
     STEREO_CONFIG  "Stereochemical configuration"  
     AROMATIC_FLAG  "Aromatic flag"  
   #
save_
#
save__pdbx_chem_comp_bond_edit.atom_id_1
   _item_description.description  
;              The identifier for the first atom in the target bond
               in imported component.
;

   #
   _item.name            "_pdbx_chem_comp_bond_edit.atom_id_1"
   _item.category_id     pdbx_chem_comp_bond_edit
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_chem_comp_bond_edit.atom_id_2
   _item_description.description  
;              The identifier for the second atom in the target bond
               in imported component.
;

   #
   _item.name            "_pdbx_chem_comp_bond_edit.atom_id_2"
   _item.category_id     pdbx_chem_comp_bond_edit
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_chem_comp_bond_edit.edit_bond_value
   _item_description.description  "              The value for the edited bond property value in the generated component."
   #
   _item.name            "_pdbx_chem_comp_bond_edit.edit_bond_value"
   _item.category_id     pdbx_chem_comp_bond_edit
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_chem_comp_audit
   _category.description     
;              Data items in the PDBX_CHEM_COMP_AUDIT category records
               the status and tracking information for this component.
;

   _category.id              pdbx_chem_comp_audit
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_audit.comp_id"  
     "_pdbx_chem_comp_audit.date"  
     "_pdbx_chem_comp_audit.action_type"  
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_group             
     chem_comp_dictionary_group  
     pdbx_group                  
     audit_group                 
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_audit.comp_id
    _pdbx_chem_comp_audit.date
    _pdbx_chem_comp_audit.processing_site
    _pdbx_chem_comp_audit.action_type
    _pdbx_chem_comp_audit.annotator
     ATP 2007-12-01  RCSB  'Create componenet'            JY
     ATP 2008-10-03  RCSB  'Modify leaving atom flag'     CS
     ATP 2009-07-03  RCSB  'Modify synonyms'              MZ
;

   #
save_
#
save__pdbx_chem_comp_audit.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_chem_comp_audit.comp_id"
   _item.category_id     pdbx_chem_comp_audit
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_audit.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_chem_comp_audit.date
   _item_description.description  "              The date associated with this audit record."
   #
   _item.name            "_pdbx_chem_comp_audit.date"
   _item.category_id     pdbx_chem_comp_audit
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__pdbx_chem_comp_audit.annotator
   _item_description.description  "              The initials of the annotator creating of modifying the component."
   #
   _item.name            "_pdbx_chem_comp_audit.annotator"
   _item.category_id     pdbx_chem_comp_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     JO  
     SJ  
     KB  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_chem_comp_audit.annotator"
   #
save_
#
save__pdbx_chem_comp_audit.processing_site
   _item_description.description  "              An identifier for the wwPDB site creating or modifying the component."
   #
   _item.name            "_pdbx_chem_comp_audit.processing_site"
   _item.category_id     pdbx_chem_comp_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     RCSB  
     PDBE  
     PDBJ  
     BMRB  
     PDBC  
   #
save_
#
save__pdbx_chem_comp_audit.details
   _item_description.description  "              Additional details decribing this change."
   #
   _item.name            "_pdbx_chem_comp_audit.details"
   _item.category_id     pdbx_chem_comp_audit
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Added C14 as a leaving atom."
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_chem_comp_audit.details"
   #
save_
#
save__pdbx_chem_comp_audit.action_type
   _item_description.description  "              The action associated with this audit record."
   #
   _item.name            "_pdbx_chem_comp_audit.action_type"
   _item.category_id     pdbx_chem_comp_audit
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Create component"               .  
     "Modify name"                    .  
     "Modify formula"                 .  
     "Modify synonyms"                .  
     "Modify linking type"            .  
     "Modify internal type"           .  
     "Modify metal description"       .  
     "Modify parent residue"          .  
     "Modify processing site"         .  
     "Modify subcomponent list"       .  
     "Modify one letter code"         .  
     "Modify model coordinates code"  .  
     "Modify formal charge"           .  
     "Modify atom id"                 .  
     "Modify charge"                  .  
     "Modify aromatic_flag"           .  
     "Modify leaving atom flag"       .  
     "Modify component atom id"       .  
     "Modify component comp_id"       .  
     "Modify value order"             .  
     "Modify descriptor"              .  
     "Modify identifier"              .  
     "Modify coordinates"             .  
     "Modify backbone"                .  
     "Modify PCM"                     .  
     "Other modification"             .  
     "Obsolete component"             .  
     "Initial release"                .  
   #
save_
#
save__chem_comp.pdbx_release_status
   _item_description.description  "              This data item holds the current release status for the component."
   #
   _item.name            "_chem_comp.pdbx_release_status"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     REL       Released  
     HOLD      "On hold until yyyy-mm-dd"  
     HPUB      "On hold until publication"  
     OBS       "Component defintion has been obsoleted and replaced by another entry"  
     DEL       "Component definition has been deleted"  
     REF_ONLY  "Component definition is provided for reference only and will not be used in released entries."  
   #
save_
#
save_pdbx_validate_close_contact
   _category.description     
;   Data items in the PDBX_VALIDATE_CLOSE_CONTACT category list the
    atoms within the entry that are in close contact with regard
    the distances expected from either covalent bonding or closest
    approach by van der Waals contacts. Contacts within
    the asymmetric unit are considered.

    For those contacts not involving hydrogen a limit of
    2.2 angstroms is used. For contacts involving a hydrogen atom
    a cutoff of 1.6 angstroms is used.
;

   _category.id              pdbx_validate_close_contact
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_close_contact.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_close_contact.id
_pdbx_validate_close_contact.PDB_model_num
_pdbx_validate_close_contact.auth_atom_id_1
_pdbx_validate_close_contact.auth_asym_id_1
_pdbx_validate_close_contact.auth_comp_id_1
_pdbx_validate_close_contact.auth_seq_id_1
_pdbx_validate_close_contact.PDB_ins_code_1
_pdbx_validate_close_contact.label_alt_id_1
_pdbx_validate_close_contact.auth_atom_id_2
_pdbx_validate_close_contact.auth_asym_id_2
_pdbx_validate_close_contact.auth_comp_id_2
_pdbx_validate_close_contact.auth_seq_id_2
_pdbx_validate_close_contact.PDB_ins_code_2
_pdbx_validate_close_contact.label_alt_id_2
_pdbx_validate_close_contact.dist
   1     1     .  B  VAL     36  .  .       .  B  ARG    108  .  .         2.16
   2     1     .  B  ARG    108  .  .       .  B  VAL     36  .  .         2.16
;

   #
   _pdbx_category_description.id           pdbx_validate_close_contact
   _pdbx_category_description.description  "Atoms involved in a close contact.  Format is ATOM (RESIDUE_NAME RESIDUE_NUMBER CHAIN_ID), e.g., OG (SER 195 A)."
   #
save_
#
save__pdbx_validate_close_contact.id
   _item_description.description  
;   The value of _pdbx_validate_close_contact.id must uniquely identify
    each item in the PDBX_VALIDATE_CLOSE_CONTACT list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_close_contact.id"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_close_contact.PDB_model_num
   _item_description.description  "   The model number for the given contact"
   #
   _item.name            "_pdbx_validate_close_contact.PDB_model_num"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_close_contact.auth_asym_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the close contact.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.auth_asym_id_1"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_close_contact.auth_atom_id_1
   _item_description.description  
;    Part of the identifier of the first of the two atom sites that
     define the close contact.
     This data item is a pointer to _atom_site.auth_atom_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.auth_atom_id_1"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.auth_atom_id_1"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_close_contact.auth_comp_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the close contact.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.auth_comp_id_1"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_close_contact.auth_seq_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the close contact.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.auth_seq_id_1"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_close_contact.auth_atom_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the close contact.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.auth_atom_id_2"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.auth_atom_id_2"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_close_contact.auth_asym_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the close contact.
    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.auth_asym_id_2"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_close_contact.auth_comp_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the close contact.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.auth_comp_id_2"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_close_contact.auth_seq_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the close contact.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.auth_seq_id_2"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_close_contact.PDB_ins_code_1
   _item_description.description  
;   Optional identifier of the first of the two atom sites that
    define the close contact.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.PDB_ins_code_1"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_close_contact.PDB_ins_code_2
   _item_description.description  
;   Optional identifier of the second of the two atom sites that
    define the close contact.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.PDB_ins_code_2"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_close_contact.label_alt_id_1
   _item_description.description  
;   An optional identifier of the first of the two atoms that
    define the close contact.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.label_alt_id_1"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_close_contact
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_close_contact.label_alt_id_2
   _item_description.description  
;   An optional identifier of the second of the two atoms that
    define the close contact.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_close_contact.label_alt_id_2"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_close_contact
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_close_contact.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_close_contact.symm_as_xyz_1
   _item_description.description  
;  The symmetry of the first of the two atoms define the close contact.
   The Symmetry equivalent position is given in the 'xyz' representation.
;

   #
   _item.name            "_pdbx_validate_close_contact.symm_as_xyz_1"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  no
   #
   _item_default.value  x,y,z
   #
   _item_type.code  line
   #
save_
#
save__pdbx_validate_close_contact.symm_as_xyz_2
   _item_description.description  
;  The symmetry of the second of the two atoms define the close contact.
   The Symmetry equivalent position is given in the 'xyz' representation.
;

   #
   _item.name            "_pdbx_validate_close_contact.symm_as_xyz_2"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  no
   #
   _item_default.value  x,y,z
   #
   _item_type.code  line
   #
save_
#
save__pdbx_validate_close_contact.dist
   _item_description.description  "   The value of the close contact for the two atoms defined."
   #
   _item.name            "_pdbx_validate_close_contact.dist"
   _item.category_id     pdbx_validate_close_contact
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_pdbx_validate_symm_contact
   _category.description     
;   Data items in the PDBX_VALIDATE_SYMM_CONTACT category list the
    atoms within the entry that are in close contact with regard
    the distances expected from either covalent bonding or closest
    approach by van der Waals contacts. Contacts with
    for symmetry related contacts are considered.
    For those contacts not involving hydrogen a limit of
    2.2 angstroms is used. For contacts involving a hydrogen atom
    a cutoff of 1.6 angstrom is used.
;

   _category.id              pdbx_validate_symm_contact
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_symm_contact.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _pdbx_category_description.id           pdbx_validate_symm_contact
   _pdbx_category_description.description  "Atoms involved in a symmetry related close contact.  Format is ATOM (RESIDUE_NAME RESIDUE_NUMBER CHAIN_ID), e.g., OG (SER 195 A)."
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_symm_contact.id
_pdbx_validate_symm_contact.PDB_model_num
_pdbx_validate_symm_contact.auth_atom_id_1
_pdbx_validate_symm_contact.auth_asym_id_1
_pdbx_validate_symm_contact.auth_comp_id_1
_pdbx_validate_symm_contact.auth_seq_id_1
_pdbx_validate_symm_contact.PDB_ins_code_1
_pdbx_validate_symm_contact.label_alt_id_1
_pdbx_validate_symm_contact.site_symmetry_1
_pdbx_validate_symm_contact.auth_atom_id_2
_pdbx_validate_symm_contact.auth_asym_id_2
_pdbx_validate_symm_contact.auth_comp_id_2
_pdbx_validate_symm_contact.auth_seq_id_2
_pdbx_validate_symm_contact.PDB_ins_code_2
_pdbx_validate_symm_contact.label_alt_id_2
_pdbx_validate_symm_contact.site_symmetry_2
_pdbx_validate_symm_contact.dist
  1     1   O    .  HOH     70  .  .    1555   O    .  HOH     70  .  .    7555       2.05
;

   #
save_
#
save__pdbx_validate_symm_contact.id
   _item_description.description  
;   The value of _pdbx_validate_symm_contact.id must uniquely identify
    each item in the PDBX_VALIDATE_SYMM_CONTACT list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_symm_contact.id"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_symm_contact.PDB_model_num
   _item_description.description  "   The model number for the given angle"
   #
   _item.name            "_pdbx_validate_symm_contact.PDB_model_num"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_symm_contact.auth_asym_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the close contact.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.auth_asym_id_1"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_symm_contact.auth_atom_id_1
   _item_description.description  
;    Part of the identifier of the first of the two atom sites that
     define the close contact.

     This data item is a pointer to _atom_site.auth_atom_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.auth_atom_id_1"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.auth_atom_id_1"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_symm_contact.auth_comp_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the close contact.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.auth_comp_id_1"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_symm_contact.auth_seq_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the close contact.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.auth_seq_id_1"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_symm_contact.auth_atom_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the close contact.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.auth_atom_id_2"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.auth_atom_id_2"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_symm_contact.auth_asym_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the close contact.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.auth_asym_id_2"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_symm_contact.auth_comp_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the close contact.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.auth_comp_id_2"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_symm_contact.auth_seq_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the close contact.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.auth_seq_id_2"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_symm_contact.PDB_ins_code_1
   _item_description.description  
;   Optional identifier of the first of the two atom sites that
    define the close contact.
;

   #
   _item.name            "_pdbx_validate_symm_contact.PDB_ins_code_1"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_symm_contact.PDB_ins_code_2
   _item_description.description  
;   Optional identifier of the second of the two atom sites that
    define the close contact.
;

   #
   _item.name            "_pdbx_validate_symm_contact.PDB_ins_code_2"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_symm_contact.label_alt_id_1
   _item_description.description  
;   An optional identifier of the first of the two atoms that
    define the close contact.

    This data item is a pointer to _atom_site.label_alt.id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.label_alt_id_1"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_symm_contact
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_symm_contact.label_alt_id_2
   _item_description.description  
;   An optional identifier of the second of the two atoms that
    define the close contact.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_symm_contact.label_alt_id_2"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_symm_contact
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_symm_contact.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_symm_contact.site_symmetry_1
   _item_description.description  
;  The symmetry of the first of the two atoms define the close contact.
   Symmetry defined in ORTEP style of 555 equal to unit cell with translations
    +-1 from 555 as 000
;

   #
   _item.name            "_pdbx_validate_symm_contact.site_symmetry_1"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_default.value  1555
   #
   _item_type.code  line
   #
save_
#
save__pdbx_validate_symm_contact.site_symmetry_2
   _item_description.description  
;  The symmetry of the second of the two atoms define the close contact.
   Symmetry defined in ORTEP style of 555 equal to unit cell with translations
    +-1 from 555 as 000
;

   #
   _item.name            "_pdbx_validate_symm_contact.site_symmetry_2"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_default.value  1555
   #
   _item_type.code  line
   #
save_
#
save__pdbx_validate_symm_contact.dist
   _item_description.description  "   The value of the close contact for the two atoms defined."
   #
   _item.name            "_pdbx_validate_symm_contact.dist"
   _item.category_id     pdbx_validate_symm_contact
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_pdbx_validate_rmsd_bond
   _category.description     
;   Data items in the PDBX_VALIDATE_RMSD_BOND category list the
    covalent bonds that have values which deviate from expected
    values by more than 6*rmsd.
;

   _category.id              pdbx_validate_rmsd_bond
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_rmsd_bond.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_rmsd_bond.id
_pdbx_validate_rmsd_bond.PDB_model_num
_pdbx_validate_rmsd_bond.auth_asym_id_1
_pdbx_validate_rmsd_bond.auth_atom_id_1
_pdbx_validate_rmsd_bond.auth_comp_id_1
_pdbx_validate_rmsd_bond.auth_seq_id_1
_pdbx_validate_rmsd_bond.PDB_ins_code_1
_pdbx_validate_rmsd_bond.label_alt_id_1
_pdbx_validate_rmsd_bond.auth_asym_id_2
_pdbx_validate_rmsd_bond.auth_atom_id_2
_pdbx_validate_rmsd_bond.auth_comp_id_2
_pdbx_validate_rmsd_bond.auth_seq_id_2
_pdbx_validate_rmsd_bond.PDB_ins_code_2
_pdbx_validate_rmsd_bond.label_alt_id_2
_pdbx_validate_rmsd_bond.bond_deviation
_pdbx_validate_rmsd_bond.bond_value
_pdbx_validate_rmsd_bond.linker_flag
 1   0  A   CD   LYS    152  .  .    A   CE   LYS    152  .  .      -0.372     1.136  N
 2   0  A   CG   GLU    166  .  .    A   CD   GLU    166  .  .      -0.622     0.893  N
;

   #
save_
#
save__pdbx_validate_rmsd_bond.id
   _item_description.description  
;   The value of _pdbx_validate_rmsd_bond.id must uniquely identify
    each item in the PDBX_VALIDATE_RMSD_BOND list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.id"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_rmsd_bond.PDB_model_num
   _item_description.description  "   The model number for the given bond"
   #
   _item.name            "_pdbx_validate_rmsd_bond.PDB_model_num"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_rmsd_bond.auth_asym_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the covalent bond.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.auth_asym_id_1"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.auth_atom_id_1
   _item_description.description  
;    Part of the identifier of the first of the two atom sites that
     define the covalent bond.

     This data item is a pointer to _atom_site.auth_atom_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.auth_atom_id_1"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.auth_atom_id_1"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.auth_comp_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the covalent bond.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.auth_comp_id_1"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.auth_seq_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the covalent bond.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.auth_seq_id_1"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.auth_atom_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the covalent bond.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.auth_atom_id_2"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.auth_atom_id_2"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.auth_asym_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the covalent bond.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.auth_asym_id_2"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.auth_comp_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the covalent bond.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.auth_comp_id_2"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.auth_seq_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the covalent bond.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.auth_seq_id_2"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.PDB_ins_code_1
   _item_description.description  
;   Optional identifier of the first of the two atom sites that
    define the covalent bond.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.PDB_ins_code_1"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_rmsd_bond.PDB_ins_code_2
   _item_description.description  
;   Optional identifier of the second of the two atom sites that
    define the covalent bond.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.PDB_ins_code_2"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_rmsd_bond.label_alt_id_1
   _item_description.description  
;   An optional identifier of the first of the two atoms that
    define the covalent bond.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.label_alt_id_1"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_rmsd_bond
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.label_alt_id_2
   _item_description.description  
;   An optional identifier of the second of the two atoms that
    define the covalent bond.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.label_alt_id_2"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_rmsd_bond
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_bond.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_rmsd_bond.bond_deviation
   _item_description.description  
;   The value of the deviation from ideal for the defined covalent
    bond for the two atoms defined.
;

   #
   _item.name            "_pdbx_validate_rmsd_bond.bond_deviation"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_validate_rmsd_bond.bond_value
   _item_description.description  "   The value of the bond length"
   #
   _item.name            "_pdbx_validate_rmsd_bond.bond_value"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
save_
#
save__pdbx_validate_rmsd_bond.bond_target_value
   _item_description.description  "   The target value of the bond length"
   #
   _item.name            "_pdbx_validate_rmsd_bond.bond_target_value"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
save_
#
save__pdbx_validate_rmsd_bond.bond_standard_deviation
   _item_description.description  "   The uncertaintiy in target value of the bond length expressed as a standard deviation."
   #
   _item.name            "_pdbx_validate_rmsd_bond.bond_standard_deviation"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
save_
#
save__pdbx_validate_rmsd_bond.linker_flag
   _item_description.description  "   A flag to indicate if the bond is between two residues"
   #
   _item.name            "_pdbx_validate_rmsd_bond.linker_flag"
   _item.category_id     pdbx_validate_rmsd_bond
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   _item_default.value  N
   #
save_
#
save_pdbx_validate_rmsd_angle
   _category.description     
;   Data items in the PDBX_VALIDATE_RMSD_ANGLE category list
    the covalent bond angles found in an entry that have
    values which deviate from expected values by more
    than 6*rmsd for the particular entry from the expected standard
    value
;

   _category.id              pdbx_validate_rmsd_angle
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_rmsd_angle.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_rmsd_angle.id
_pdbx_validate_rmsd_angle.PDB_model_num
_pdbx_validate_rmsd_angle.auth_asym_id_1
_pdbx_validate_rmsd_angle.auth_atom_id_1
_pdbx_validate_rmsd_angle.auth_comp_id_1
_pdbx_validate_rmsd_angle.auth_seq_id_1
_pdbx_validate_rmsd_angle.PDB_ins_code_1
_pdbx_validate_rmsd_angle.label_alt_id_1
_pdbx_validate_rmsd_angle.auth_asym_id_2
_pdbx_validate_rmsd_angle.auth_atom_id_2
_pdbx_validate_rmsd_angle.auth_comp_id_2
_pdbx_validate_rmsd_angle.auth_seq_id_2
_pdbx_validate_rmsd_angle.PDB_ins_code_2
_pdbx_validate_rmsd_angle.label_alt_id_2
_pdbx_validate_rmsd_angle.auth_asym_id_3
_pdbx_validate_rmsd_angle.auth_atom_id_3
_pdbx_validate_rmsd_angle.auth_comp_id_3
_pdbx_validate_rmsd_angle.auth_seq_id_3
_pdbx_validate_rmsd_angle.PDB_ins_code_3
_pdbx_validate_rmsd_angle.label_alt_id_3
_pdbx_validate_rmsd_angle.angle_deviation
_pdbx_validate_rmsd_angle.angle_value
_pdbx_validate_rmsd_angle.linker_flag
 1  0 A  NE  ARG   35 . .  A  CZ  ARG   35 . .  A  NH2 ARG   35 . .      -3.14   117.16  N
 2  0 A  CB  GLU  166 . .  A  CG  GLU  166 . .  A  CD  GLU  166 . .      34.68   148.88  N
;

   #
save_
#
save__pdbx_validate_rmsd_angle.id
   _item_description.description  
;   The value of _pdbx_validate_rmsd_angle.id must uniquely identify
    each item in the PDBX_VALIDATE_RMSD_ANGLE list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.id"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_rmsd_angle.PDB_model_num
   _item_description.description  "   The model number for the given angle"
   #
   _item.name            "_pdbx_validate_rmsd_angle.PDB_model_num"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_asym_id_1
   _item_description.description  
;   Part of the identifier of the first of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_asym_id_1"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_atom_id_1
   _item_description.description  
;    Part of the identifier of the first of the three atom sites that
     define the angle.

     This data item is a pointer to _atom_site.auth_atom_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_atom_id_1"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_atom_id_1"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_comp_id_1
   _item_description.description  
;   Part of the identifier of the first of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_comp_id_1"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_seq_id_1
   _item_description.description  
;   Part of the identifier of the first of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_seq_id_1"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_atom_id_2
   _item_description.description  
;   Part of the identifier of the second of the three atom sites
    that define the angle.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_atom_id_2"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_atom_id_2"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_asym_id_2
   _item_description.description  
;   identifier of the second of the three atom sites
    that define the angle.
    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_asym_id_2"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_comp_id_2
   _item_description.description  
;   Part of the identifier of the second of the three atom sites
    that define the angle.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_comp_id_2"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_seq_id_2
   _item_description.description  
;   Part of the identifier of the second of the three atom sites
    that define the angle.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_seq_id_2"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_atom_id_3
   _item_description.description  
;   Part of the identifier of the third of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_atom_id_3"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_atom_id_3"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_asym_id_3
   _item_description.description  
;   Part of the identifier of the third of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_asym_id_3"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_asym_id_3"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_comp_id_3
   _item_description.description  
;   Part of the identifier of the third of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_comp_id_3"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_comp_id_3"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.auth_seq_id_3
   _item_description.description  
;   Part of the identifier of the third of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.auth_seq_id_3"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.auth_seq_id_3"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.PDB_ins_code_1
   _item_description.description  
;   Optional identifier of the first of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.PDB_ins_code_1"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_rmsd_angle.PDB_ins_code_2
   _item_description.description  
;   Optional identifier of the second of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.PDB_ins_code_2"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_rmsd_angle.PDB_ins_code_3
   _item_description.description  
;   Optional identifier of the third of the three atom sites that
    define the angle.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.PDB_ins_code_3"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.PDB_ins_code_3"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_rmsd_angle.label_alt_id_1
   _item_description.description  
;   An optional identifier of the first of the three atoms that
    define the covalent angle.

    This data item is a pointer to _atom_site.label_alt.id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.label_alt_id_1"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_rmsd_angle
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.label_alt_id_2
   _item_description.description  
;   An optional identifier of the second of the three atoms that
    define the covalent angle.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.label_alt_id_2"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_rmsd_angle
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.label_alt_id_3
   _item_description.description  
;   An optional identifier of the third of the three atoms that
    define the covalent angle.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.label_alt_id_3"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_rmsd_angle
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_rmsd_angle.label_alt_id_3"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_rmsd_angle.angle_deviation
   _item_description.description  
;   Value of the deviation (in degrees)  from 6*REBI for the angle bounded
    by the three sites from the expected dictionary value.
;

   #
   _item.name            "_pdbx_validate_rmsd_angle.angle_deviation"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_validate_rmsd_angle.angle_value
   _item_description.description  "   The value of the bond angle"
   #
   _item.name            "_pdbx_validate_rmsd_angle.angle_value"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_validate_rmsd_angle.angle_target_value
   _item_description.description  "   The target value of the bond angle"
   #
   _item.name            "_pdbx_validate_rmsd_angle.angle_target_value"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_validate_rmsd_angle.angle_standard_deviation
   _item_description.description  "   The uncertainty in the target value of the bond angle expressed as a standard deviation."
   #
   _item.name            "_pdbx_validate_rmsd_angle.angle_standard_deviation"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
save_
#
save__pdbx_validate_rmsd_angle.linker_flag
   _item_description.description  "   A flag to indicate if the angle is between two residues"
   #
   _item.name            "_pdbx_validate_rmsd_angle.linker_flag"
   _item.category_id     pdbx_validate_rmsd_angle
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   _item_default.value  N
   #
save_
#
save_pdbx_validate_torsion
   _category.description     
;   Data items in the PDBX_VALIDATE_TORSION category list the
    residues with torsion angles outside the expected ramachandran regions
;

   _category.id              pdbx_validate_torsion
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_torsion.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_torsion.id
_pdbx_validate_torsion.PDB_model_num
_pdbx_validate_torsion.auth_comp_id
_pdbx_validate_torsion.auth_asym_id
_pdbx_validate_torsion.auth_seq_id
_pdbx_validate_torsion.PDB_ins_code
_pdbx_validate_torsion.phi
_pdbx_validate_torsion.psi
   1     1  SER  A  12 .     -64.75     2.02
   2     1  THR  A  22 .    -116.30    61.44
;

   #
save_
#
save__pdbx_validate_torsion.id
   _item_description.description  
;   The value of _pdbx_validate_torsion.id must
    uniquely identify each item in the PDBX_VALIDATE_TORSION list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_torsion.id"
   _item.category_id     pdbx_validate_torsion
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_torsion.PDB_model_num
   _item_description.description  
;   The model number for the given residue

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_torsion.PDB_model_num"
   _item.category_id     pdbx_validate_torsion
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_torsion.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_torsion.auth_asym_id
   _item_description.description  
;   Part of the identifier of the residue

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_torsion.auth_asym_id"
   _item.category_id     pdbx_validate_torsion
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_torsion.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_torsion.auth_comp_id
   _item_description.description  
;   Part of the identifier of the residue

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_torsion.auth_comp_id"
   _item.category_id     pdbx_validate_torsion
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_torsion.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_torsion.auth_seq_id
   _item_description.description  
;   Part of the identifier of the residue

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_torsion.auth_seq_id"
   _item.category_id     pdbx_validate_torsion
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_torsion.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_torsion.PDB_ins_code
   _item_description.description  
;   Optional identifier of the residue

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_torsion.PDB_ins_code"
   _item.category_id     pdbx_validate_torsion
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_torsion.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_torsion.label_alt_id
   _item_description.description  
;   Optional identifier of the residue

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_torsion.label_alt_id"
   _item.category_id     pdbx_validate_torsion
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_torsion.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_torsion.phi
   _item_description.description  
;   The Phi value that for the residue that lies outside normal limits
    (in combination with the Psi value) with regards to the rammachandran plot
;

   #
   _item.name            "_pdbx_validate_torsion.phi"
   _item.category_id     pdbx_validate_torsion
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _pdbx_item_description.name         "_pdbx_validate_torsion.phi"
   _pdbx_item_description.description  "Phi torsion angle (in degrees) of the amino acid residue that is outside of expected Ramachandran regions"
   #
save_
#
save__pdbx_validate_torsion.psi
   _item_description.description  
;   The Psi value that for the residue that lies outside normal limits
    (in combination with the Phi value) with regards to the rammachandran plot
;

   #
   _item.name            "_pdbx_validate_torsion.psi"
   _item.category_id     pdbx_validate_torsion
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _pdbx_item_description.name         "_pdbx_validate_torsion.psi"
   _pdbx_item_description.description  "Psi torsion angle (in degrees) of the amino acid residue that is outside of expected Ramachandran regions"
   #
save_
#
save_pdbx_validate_peptide_omega
   _category.description     
;   Data items in the PDBX_VALIDATE_PEPTIDE_OMEGA category list the
    residues that contain peptide bonds deviate
    significantly from both cis and trans conformation.
    cis bonds, if any, are listed on cispep records.
    trans is defined as 180 +/- 30 and
    cis is defined as 0 +/- 30 degrees.
;

   _category.id              pdbx_validate_peptide_omega
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_peptide_omega.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_peptide_omega.id
_pdbx_validate_peptide_omega.PDB_model_num
_pdbx_validate_peptide_omega.auth_comp_id_1
_pdbx_validate_peptide_omega.auth_asym_id_1
_pdbx_validate_peptide_omega.auth_seq_id_1
_pdbx_validate_peptide_omega.PDB_ins_code_1
_pdbx_validate_peptide_omega.label_alt_id_1
_pdbx_validate_peptide_omega.auth_comp_id_2
_pdbx_validate_peptide_omega.auth_asym_id_2
_pdbx_validate_peptide_omega.auth_seq_id_2
_pdbx_validate_peptide_omega.PDB_ins_code_2
_pdbx_validate_peptide_omega.label_alt_id_2
_pdbx_validate_peptide_omega.omega
   1    0 A ASP  414 . .  A ARG  413 . .     147.84
   2    0 B ASN  289 . .  B ALA  288 . .     -39.12
;

   #
save_
#
save__pdbx_validate_peptide_omega.id
   _item_description.description  
;   The value of _pdbx_validate_peptide_omega.id must
    uniquely identify each item in the PDBX_VALIDATE_PEPTIDE_OMEGA list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.id"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_peptide_omega.PDB_model_num
   _item_description.description  
;   The model number for the given residue

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.PDB_model_num"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_peptide_omega.auth_asym_id_1
   _item_description.description  
;   Part of the identifier of the first residue in the bond

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.auth_asym_id_1"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_peptide_omega.auth_asym_id_2
   _item_description.description  
;   Part of the identifier of the second residue in the bond

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.auth_asym_id_2"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_peptide_omega.auth_comp_id_1
   _item_description.description  
;   Part of the identifier of the first residue in the bond

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.auth_comp_id_1"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_peptide_omega.auth_comp_id_2
   _item_description.description  
;   Part of the identifier of the second residue in the bond

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.auth_comp_id_2"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_peptide_omega.auth_seq_id_1
   _item_description.description  
;   Part of the identifier of the first residue in the bond

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.auth_seq_id_1"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_peptide_omega.auth_seq_id_2
   _item_description.description  
;   Part of the identifier of the second residue in the bond

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.auth_seq_id_2"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_peptide_omega.PDB_ins_code_1
   _item_description.description  
;   Optional identifier of the first residue in the bond

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.PDB_ins_code_1"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_peptide_omega.PDB_ins_code_2
   _item_description.description  
;   Optional identifier of the second residue in the bond

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.PDB_ins_code_2"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_peptide_omega.label_alt_id_1
   _item_description.description  
;    Optional identifier of the first residue in the torsion angle

     This data item is a pointer to _atom_site.label_alt_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.label_alt_id_1"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_peptide_omega
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_peptide_omega.label_alt_id_2
   _item_description.description  
;    Optional identifier of the second residue in the torsion angle
    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_peptide_omega.label_alt_id_2"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_peptide_omega
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_peptide_omega.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_peptide_omega.omega
   _item_description.description  
;   The value of the OMEGA angle for the peptide linkage between
    the two defined residues
;

   #
   _item.name            "_pdbx_validate_peptide_omega.omega"
   _item.category_id     pdbx_validate_peptide_omega
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save_pdbx_validate_chiral
   _category.description     
;   Data items in the PDBX_VALIDATE_CHIRAL category list the
    residues that contain unexpected configuration of chiral
    centers.
     IMPROPER   HA  N   C   CB   chirality CA
     IMPROPER   HB1 HB2 CA  CG   stereo CB
     as this number approaches (+) or (-) 180.0, then the
     error in predicting the true chirality of the center increases.
     Improper dihedrals are a measure of the chirality/planarity of the
     structure at a specific atom. Values around -35 or +35 are expected
     for chiral atoms, and values around 0 for planar atoms.
     HERE improper C---N----CA---CB done
     expected answer is around -120 mean -122.52
      D-amino acid is +120.0
;

   _category.id              pdbx_validate_chiral
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_chiral.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_chiral.id
_pdbx_validate_chiral.PDB_model_num
_pdbx_validate_chiral.auth_comp_id
_pdbx_validate_chiral.auth_asym_id
_pdbx_validate_chiral.auth_seq_id
_pdbx_validate_chiral.PDB_ins_code
_pdbx_validate_chiral.details
_pdbx_validate_chiral.omega
  1    0 B ASP   405 .  ALPHA-CARBON   150.48
;

   #
save_
#
save__pdbx_validate_chiral.id
   _item_description.description  
;   The value of _pdbx_validate_chiral.id must
    uniquely identify each item in the PDBX_VALIDATE_CHIRAL list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_chiral.id"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_chiral.PDB_model_num
   _item_description.description  
;   The model number for the given residue

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_chiral.PDB_model_num"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_chiral.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_chiral.auth_asym_id
   _item_description.description  
;   Part of the identifier of the residue

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_chiral.auth_asym_id"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_chiral.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_chiral.auth_atom_id
   _item_description.description  
;   Part of the identifier of the residue

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_chiral.auth_atom_id"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_chiral.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_chiral.label_alt_id
   _item_description.description  
;   Part of the identifier of the residue

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_chiral.label_alt_id"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_chiral.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_chiral.auth_comp_id
   _item_description.description  
;   Part of the identifier of the residue

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_chiral.auth_comp_id"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_chiral.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_chiral.auth_seq_id
   _item_description.description  
;   Part of the identifier of the residue

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_chiral.auth_seq_id"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_chiral.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_chiral.PDB_ins_code
   _item_description.description  
;   Optional identifier of the residue

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_chiral.PDB_ins_code"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_chiral.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_chiral.omega
   _item_description.description  
;   The value of the OMEGA angle for the peptide linkage between
    the two defined residues
;

   #
   _item.name            "_pdbx_validate_chiral.omega"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _pdbx_item_description.name         "_pdbx_validate_chiral.omega"
   _pdbx_item_description.description  "The omega angle (in degrees) of the residue containing improper chirality."
   #
save_
#
save__pdbx_validate_chiral.details
   _item_description.description  "   A description of the outlier angle  e.g. ALPHA-CARBON"
   #
   _item.name            "_pdbx_validate_chiral.details"
   _item.category_id     pdbx_validate_chiral
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_validate_chiral.details"
   _pdbx_item_description.description  "Description of the nature of the improper chirality"
   #
save_
#
save_pdbx_validate_planes
   _category.description     
;   Data items in the PDBX_VALIDATE_PLANES category list the
    residues that contain unexpected deviations from planes
    centers.
;

   _category.id              pdbx_validate_planes
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_planes.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_planes.id
_pdbx_validate_planes.PDB_model_num
_pdbx_validate_planes.auth_comp_id
_pdbx_validate_planes.auth_asym_id
_pdbx_validate_planes.auth_seq_id
_pdbx_validate_planes.PDB_ins_code
_pdbx_validate_planes.rmsd
_pdbx_validate_planes.type
  1     1   DG  A      3  .    0.068  'SIDE CHAIN'
  2     1   DT  A      4  .    0.198  'SIDE CHAIN'
  3     1   DC  A      8  .    0.090  'SIDE CHAIN'
;

   #
save_
#
save__pdbx_validate_planes.id
   _item_description.description  
;   The value of _pdbx_validate_planes.id must uniquely identify
    each item in the PDBX_VALIDATE_PLANES list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_planes.id"
   _item.category_id     pdbx_validate_planes
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_planes.PDB_model_num
   _item_description.description  
;   The model number for the given angle

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes.PDB_model_num"
   _item.category_id     pdbx_validate_planes
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_planes.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_planes.auth_asym_id
   _item_description.description  
;   Part of the identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes.auth_asym_id"
   _item.category_id     pdbx_validate_planes
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_planes.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_planes.auth_comp_id
   _item_description.description  
;   Part of the identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes.auth_comp_id"
   _item.category_id     pdbx_validate_planes
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_planes.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_planes.auth_seq_id
   _item_description.description  
;   Part of the identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes.auth_seq_id"
   _item.category_id     pdbx_validate_planes
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_planes.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_planes.PDB_ins_code
   _item_description.description  
;   Optional identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes.PDB_ins_code"
   _item.category_id     pdbx_validate_planes
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_planes.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_planes.label_alt_id
   _item_description.description  
;   Optional identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes.label_alt_id"
   _item.category_id     pdbx_validate_planes
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_planes.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_planes.rmsd
   _item_description.description  
;   The value of the overall deviation from ideal plane for the atoms
    defining the plane.
;

   #
   _item.name            "_pdbx_validate_planes.rmsd"
   _item.category_id     pdbx_validate_planes
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save__pdbx_validate_planes.type
   _item_description.description  "   The type of plane - MAIN CHAIN or SIDE CHAIN atoms"
   #
   _item.name            "_pdbx_validate_planes.type"
   _item.category_id     pdbx_validate_planes
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     MAIN_CHAIN    deprecated  
     SIDE_CHAIN    deprecated  
     "MAIN CHAIN"  .           
     "SIDE CHAIN"  .           
   #
save_
#
save_pdbx_validate_planes_atom
   _category.description     
;   Data items in the PDBX_VALIDATE_PLANES_ATOM category list the
    residues that contain unexpected deviations from planes
    centers.
;

   _category.id              pdbx_validate_planes_atom
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_planes_atom.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_planes_atom.plane_id
_pdbx_validate_planes_atom.id
_pdbx_validate_planes_atom.PDB_model_num
_pdbx_validate_planes_atom.auth_asym_id
_pdbx_validate_planes_atom.auth_comp_id
_pdbx_validate_planes_atom.auth_seq_id
_pdbx_validate_planes_atom.PDB_ins_code
_pdbx_validate_planes_atom.auth_atom_id
_pdbx_validate_planes_atom.atom_deviation
  1     1     1   DG  A      3  .   N1          0.003
  1     2     1   DG  A      3  .   C2          0.011
  1     3     1   DG  A      3  .   N2          0.074
  1     4     1   DG  A      3  .   N3          0.005
  1     5     1   DG  A      3  .   C4          0.010
  1     6     1   DG  A      3  .   C5          0.029
  1     7     1   DG  A      3  .   C6          0.039
  1     8     1   DG  A      3  .   O6          0.074
  1     9     1   DG  A      3  .   N7          0.050
  1    10     1   DG  A      3  .   C8          0.129
  1    11     1   DG  A      3  .   N9          0.033
  1    12     1   DG  A      3  .   C1'         0.147
  2     1     1   DT  A      4  .   N1          0.069
;

   #
save_
#
save__pdbx_validate_planes_atom.plane_id
   _item_description.description  
;   A pointer to _pdbx_validate_planes.id
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_planes_atom.plane_id"
   _item.category_id     pdbx_validate_planes_atom
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_planes_atom.plane_id"
   _item_linked.parent_name  "_pdbx_validate_planes.id"
   #
save_
#
save__pdbx_validate_planes_atom.id
   _item_description.description  
;   The value of _pdbx_validate_planes_atom.id must uniquely identify
    each item in the PDBX_VALIDATE_PLANES_ATOM list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_planes_atom.id"
   _item.category_id     pdbx_validate_planes_atom
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_planes_atom.PDB_model_num
   _item_description.description  
;   The model number for an atom site defining the plane

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes_atom.PDB_model_num"
   _item.category_id     pdbx_validate_planes_atom
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_planes_atom.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_planes_atom.auth_asym_id
   _item_description.description  
;   Part of the identifier of an atom site that defines the plane

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes_atom.auth_asym_id"
   _item.category_id     pdbx_validate_planes_atom
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_planes_atom.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_planes_atom.auth_comp_id
   _item_description.description  
;   Part of the identifier of an atom site that defines the plane

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes_atom.auth_comp_id"
   _item.category_id     pdbx_validate_planes_atom
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_planes_atom.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_planes_atom.auth_seq_id
   _item_description.description  
;   Part of the identifier of an atom site that defines the plane

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes_atom.auth_seq_id"
   _item.category_id     pdbx_validate_planes_atom
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_planes_atom.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_planes_atom.PDB_ins_code
   _item_description.description  "   Optional identifier of an atom site that defines the plane"
   #
   _item.name            "_pdbx_validate_planes_atom.PDB_ins_code"
   _item.category_id     pdbx_validate_planes_atom
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_planes_atom.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_planes_atom.auth_atom_id
   _item_description.description  
;   Part of the identifier of an atom site that defines the plane

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_planes_atom.auth_atom_id"
   _item.category_id     pdbx_validate_planes_atom
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_planes_atom.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_planes_atom.atom_deviation
   _item_description.description  "   The deviation from the plane per atom"
   #
   _item.name            "_pdbx_validate_planes_atom.atom_deviation"
   _item.category_id     pdbx_validate_planes_atom
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
save_
#
save_pdbx_validate_main_chain_plane
   _category.description     
;   Data items in the PDBX_VALIDATE_MAIN_CHAIN_PLANE category list the
    residues that contain unexpected deviations from planes
    for main chain atoms as defined by the improper torsion
    angle describing planarity:

     PLANARITY = C(i-1) - CA(i-1) - N(i) - O(i-1) ==> planar < 5
                 as a pseudo torsion
;

   _category.id              pdbx_validate_main_chain_plane
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_main_chain_plane.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_main_chain_plane.id
_pdbx_validate_main_chain_plane.PDB_model_num
_pdbx_validate_main_chain_plane.auth_comp_id
_pdbx_validate_main_chain_plane.auth_asym_id
_pdbx_validate_main_chain_plane.auth_seq_id
_pdbx_validate_main_chain_plane.PDB_ins_code
_pdbx_validate_main_chain_plane.improper_torsion_angle
   1     0  TRP  G     20  .    29.901
   2     0  TRP  G     21  .   -42.450
;

   #
save_
#
save__pdbx_validate_main_chain_plane.id
   _item_description.description  
;   The value of _pdbx_validate_main_chain_plane.id must uniquely identify
    each item in the PDBX_VALIDATE_MAIN_CHAIN_PLANE list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_main_chain_plane.id"
   _item.category_id     pdbx_validate_main_chain_plane
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_main_chain_plane.PDB_model_num
   _item_description.description  
;   The model number for the residue in which the plane is calculated

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_main_chain_plane.PDB_model_num"
   _item.category_id     pdbx_validate_main_chain_plane
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_main_chain_plane.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_main_chain_plane.auth_asym_id
   _item_description.description  
;   Part of the identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_main_chain_plane.auth_asym_id"
   _item.category_id     pdbx_validate_main_chain_plane
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_main_chain_plane.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_main_chain_plane.auth_comp_id
   _item_description.description  
;   Part of the identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_main_chain_plane.auth_comp_id"
   _item.category_id     pdbx_validate_main_chain_plane
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_main_chain_plane.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_main_chain_plane.auth_seq_id
   _item_description.description  
;   Part of the identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_main_chain_plane.auth_seq_id"
   _item.category_id     pdbx_validate_main_chain_plane
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_main_chain_plane.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_main_chain_plane.PDB_ins_code
   _item_description.description  
;   Optional identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_main_chain_plane.PDB_ins_code"
   _item.category_id     pdbx_validate_main_chain_plane
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_main_chain_plane.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_main_chain_plane.label_alt_id
   _item_description.description  
;   Optional identifier of the residue in which the plane is calculated

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_main_chain_plane.label_alt_id"
   _item.category_id     pdbx_validate_main_chain_plane
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_main_chain_plane.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_main_chain_plane.improper_torsion_angle
   _item_description.description  "   The value for the torsion angle  C(i-1) - CA(i-1) - N(i) - O(i-1)"
   #
   _item.name            "_pdbx_validate_main_chain_plane.improper_torsion_angle"
   _item.category_id     pdbx_validate_main_chain_plane
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save_pdbx_struct_conn_angle
   _category.description     
;   Data items in the PDBX_STRUCT_CONN_ANGLE category record the angles
    in connections between portions of the structure.
;

   _category.id              pdbx_struct_conn_angle
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_conn_angle.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 PDB entry 2v8d
;

   _category_examples.case    
;
loop_
_pdbx_struct_conn_angle.id
_pdbx_struct_conn_angle.ptnr1_label_comp_id
_pdbx_struct_conn_angle.ptnr1_label_asym_id
_pdbx_struct_conn_angle.ptnr1_label_seq_id
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code
_pdbx_struct_conn_angle.ptnr1_label_atom_id
_pdbx_struct_conn_angle.ptnr2_label_comp_id
_pdbx_struct_conn_angle.ptnr2_label_asym_id
_pdbx_struct_conn_angle.ptnr2_label_seq_id
_pdbx_struct_conn_angle.ptnr2_label_atom_id
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code
_pdbx_struct_conn_angle.ptnr3_label_comp_id
_pdbx_struct_conn_angle.ptnr3_label_asym_id
_pdbx_struct_conn_angle.ptnr3_label_seq_id
_pdbx_struct_conn_angle.ptnr3_label_atom_id
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code
_pdbx_struct_conn_angle.value
   1  ASP A  125 .   OD    ZN A  500 .  ZN    HIS A  114 .   NE     104.7
   2  ASP A  125 .   OD    ZN A  500 .  ZN    HIS A  226 .   NE      91.3
   3  HIS A  114 .   NE    ZN A  500 .  ZN    HIS A  226 .   NE     120.6
   4  ASP A  125 .   OD    ZN A  500 .  ZN    HOH A 2041 .   O      172.5
   5  HIS A  114 .   NE    ZN A  500 .  ZN    HOH A 2041 .   O       80.0
   6  HIS A  226 .   NE    ZN A  500 .  ZN    HOH A 2041 .   O       91.3
   7  ASP A  125 .   OD    ZN A  500 .  ZN    HOH A 3001 .   O       76.9
   8  HIS A  114 .   NE    ZN A  500 .  ZN    HOH A 3001 .   O      112.3
   9  HIS A  226 .   NE    ZN A  500 .  ZN    HOH A 3001 .   O      127.0
  10  HOH A 2041 .   O     ZN A  500 .  ZN    HOH A 3001 .   O       95.9
  11  ASP A  125 .   OD    ZN A  501 .  ZN    GLU A  160 .   OE      89.8
  12  ASP A  125 .   OD    ZN A  501 .  ZN    HOH A 3001 .   O       95.5
  13  GLU A  160 .   OE    ZN A  501 .  ZN    HOH A 3001 .   O      109.4
  14  ASP A  125 .   OD    ZN A  501 .  ZN    HIS A  421 .   NE      90.4
  15  GLU A  160 .   OE    ZN A  501 .  ZN    HIS A  421 .   NE     111.3
  16  HOH A 3001 .   O     ZN A  501 .  ZN    HIS A  421 .   NE     138.9
  17  HOH B 3001 .   O     ZN B  500 .  ZN    HIS B  114 .   NE     106.4
  18  HOH B 3001 .   O     ZN B  500 .  ZN    ASP B  125 .   OD     100.5
  19  HIS B  114 .   NE    ZN B  500 .  ZN    ASP B  125 .   OD     115.6
  20  HOH B 3001 .   O     ZN B  500 .  ZN    HIS B  226 .   NE     123.2
  21  HIS B  114 .   NE    ZN B  500 .  ZN    HIS B  226 .   NE     123.2
  22  ASP B  125 .   OD    ZN B  500 .  ZN    HIS B  226 .   NE      82.7
  23  GLU B  160 .   OE    ZN B  501 .  ZN    ASP B  125 .   OD     148.6
;

   #
save_
#
save__pdbx_struct_conn_angle.id
   _item_description.description  
;    The value of _pdbx_struct_conn_angle.id must uniquely identify a record in
     the PDBX_STRUCT_CONN_ANGLE list.

     Note that this item need not be a number; it can be any unique
     identifier.
;

   #
   _item.name            "_pdbx_struct_conn_angle.id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_label_alt_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure
    angle.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_label_alt_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_label_asym_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_label_asym_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_label_atom_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.
    This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_label_atom_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_label_comp_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_label_comp_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_label_seq_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.
    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_label_seq_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_auth_asym_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_auth_asym_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_auth_atom_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_auth_atom_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_auth_comp_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_auth_comp_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_auth_seq_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_auth_seq_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_symmetry
   _item_description.description  
;   Describes the symmetry operation that should be applied to the
    atom specified by _pdbx_struct_conn_angle.ptnr1_label* to generate the
    first partner in the structure angle.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_symmetry"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
   _item_examples.case    7_645
   _item_examples.detail  "7th symm. posn.; +a on x; -b on y"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_label_alt_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.
    This data item is a pointer to _atom_site.label_alt.id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_label_alt_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_label_asym_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_label_asym_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_label_atom_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.

    This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_label_atom_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_label_comp_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_label_comp_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_label_seq_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_label_seq_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_auth_asym_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_auth_asym_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_auth_atom_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_auth_atom_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_auth_comp_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_auth_comp_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_auth_seq_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_auth_seq_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_symmetry
   _item_description.description  
;   Describes the symmetry operation that should be applied to the
    atom specified by _pdbx_struct_conn_angle.ptnr2_label* to generate the
    second partner in the structure angle.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_symmetry"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_PDB_ins_code
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_PDB_ins_code"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr1_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr1_auth_alt_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.pdbx_auth_alt_id
    in the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr1_auth_alt_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_PDB_ins_code
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_PDB_ins_code"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr2_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr2_auth_alt_id
   _item_description.description  
;   A component of the identifier for partner 2 of the structure angle.

    This data item is a pointer to _atom_site.pdbx_auth_alt_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr2_auth_alt_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_auth_alt_id
   _item_description.description  
;   A component of the identifier for partner 3 of the structure angle.

    This data item is a pointer to _atom_site.pdbx_auth_alt_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_auth_alt_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_auth_asym_id
   _item_description.description  
;   A component of the identifier for partner 3 of the structure angle.

    This data item is a pointer to _atom_site.auth_asym_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_auth_asym_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_auth_atom_id
   _item_description.description  
;   A component of the identifier for partner 3 of the
    structure angle.

    This data item is a pointer to  _atom_site.auth_atom_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_auth_atom_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_auth_comp_id
   _item_description.description  
;   A component of the identifier for partner 3 of the structure angle.

    This data item is a pointer to _atom_site.auth_comp_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_auth_comp_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_PDB_ins_code
   _item_description.description  
;   A component of the identifier for partner 3 of the structure angle.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_PDB_ins_code"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_auth_seq_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.auth_seq_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_auth_seq_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_label_alt_id
   _item_description.description  
;   A component of the identifier for partner 3 of the structure angle.

    This data item is a pointer to _atom_site.label_alt_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_label_alt_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_label_asym_id
   _item_description.description  
;   A component of the identifier for partner 3 of the structure angle.

    This data item is a pointer to _atom_site.label_asym_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_label_asym_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_label_atom_id
   _item_description.description  
;   A component of the identifier for partner 3 of the structure angle.

    This data item is a pointer to _atom_site.label_atom_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_label_atom_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_label_comp_id
   _item_description.description  
;   A component of the identifier for partner 3 of the structure angle.

    This data item is a pointer to _atom_site.label_comp_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_label_comp_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_label_seq_id
   _item_description.description  
;   A component of the identifier for partner 1 of the structure angle.

    This data item is a pointer to _atom_site.label_seq_id in
    the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_label_seq_id"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_conn_angle.ptnr3_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_struct_conn_angle.ptnr3_symmetry
   _item_description.description  
;   Describes the symmetry operation that should be applied to the
    atom specified by _pdbx_struct_conn_angle.ptnr3_label* to generate the
    first partner in the structure angle.
;

   #
   _item.name            "_pdbx_struct_conn_angle.ptnr3_symmetry"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
   _item_examples.case    7_645
   _item_examples.detail  "7th symm. posn.; +a on x; -b on y"
   #
save_
#
save__pdbx_struct_conn_angle.value
   _item_description.description  
;   Angle in degrees defined by the three sites
    _pdbx_struct_conn_angle.ptnr1_label_atom_id,
    _pdbx_struct_conn_angle.ptnr2_label_atom_id
    _pdbx_struct_conn_angle.ptnr3_label_atom_id
;

   #
   _item.name            "_pdbx_struct_conn_angle.value"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_related.related_name   "_geom_angle.value_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_struct_conn_angle.value_esd
   _item_description.description  
;   The standard uncertainty (estimated standard deviation)
    of _pdbx_struct_conn_angle.value
;

   #
   _item.name            "_pdbx_struct_conn_angle.value_esd"
   _item.category_id     pdbx_struct_conn_angle
   _item.mandatory_code  no
   #
   _item_related.related_name   "_pdbx_struct_conn_angle.value"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save_pdbx_unobs_or_zero_occ_residues
   _category.description     
;   Data items in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES category list the
    residues within the entry that are not observed or have zero occupancy.
;

   _category.id              pdbx_unobs_or_zero_occ_residues
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_unobs_or_zero_occ_residues.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
     Example 1
;

   _category_examples.case    
;
loop_
_pdbx_unobs_or_zero_occ_residues.id
_pdbx_unobs_or_zero_occ_residues.polymer_flag
_pdbx_unobs_or_zero_occ_residues.occupancy_flag
_pdbx_unobs_or_zero_occ_residues.PDB_model_num
_pdbx_unobs_or_zero_occ_residues.auth_asym_id
_pdbx_unobs_or_zero_occ_residues.auth_comp_id
_pdbx_unobs_or_zero_occ_residues.auth_seq_id
_pdbx_unobs_or_zero_occ_residues.PDB_ins_code
    1  Y   1  1   B  VAL     36  .
    2  Y   1  1   B  ARG    108  .
    3  N   1  1   D  PPI    438  .
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;

   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.id
   _item_description.description  
;   The value of _pdbx_unobs_or_zero_occ_residues.id must uniquely identify
     each item in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES list.

     This is an integer serial number.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.id"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.polymer_flag
   _item_description.description  
;   The value of polymer flag indicates whether the unobserved or
    zero occupancy residue is part of a polymer chain or not
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.polymer_flag"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.occupancy_flag
   _item_description.description  
;     The value of occupancy flag indicates whether the residue
      is unobserved (= 1) or the coordinates have an occupancy of zero (=0)
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.occupancy_flag"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_enumeration.value
     1  
     0  
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.PDB_model_num
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy residue.

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.PDB_model_num"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_unobs_or_zero_occ_residues.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.auth_asym_id
   _item_description.description  
;    Part of the identifier for the unobserved or zero occupancy residue.

     This data item is a pointer to _atom_site.auth_asym_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.auth_asym_id"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.auth_comp_id
   _item_description.description  
;    Part of the identifier for the unobserved or zero occupancy residue.

     This data item is a pointer to _atom_site.auth_comp_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.auth_comp_id"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_unobs_or_zero_occ_residues.auth_comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.auth_seq_id
   _item_description.description  
;    Part of the identifier for the unobserved or zero occupancy residue.

     This data item is a pointer to _atom_site.auth_seq_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.auth_seq_id"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.PDB_ins_code
   _item_description.description  
;    Part of the identifier for the unobserved or zero occupancy residue.

     This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.PDB_ins_code"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.label_asym_id
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy residue.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.label_asym_id"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_unobs_or_zero_occ_residues.label_asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.label_comp_id
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy residue.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.label_comp_id"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_unobs_or_zero_occ_residues.label_comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_unobs_or_zero_occ_residues.label_seq_id
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy residue.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_residues.label_seq_id"
   _item.category_id     pdbx_unobs_or_zero_occ_residues
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_unobs_or_zero_occ_atoms
   _category.description     
;    Data items in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS category list the
     atoms within the entry that are either unobserved or have zero occupancy/
;

   _category.id              pdbx_unobs_or_zero_occ_atoms
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_unobs_or_zero_occ_atoms.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
     Example 1
;

   _category_examples.case    
;
loop_
_pdbx_unobs_or_zero_occ_atoms.id
_pdbx_unobs_or_zero_occ_atoms.polymer_flag
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id
_pdbx_unobs_or_zero_occ_atoms.label_alt_id
  1 Y 1 1  ARG A 412 .   CG  .
  2 Y 1 1  ARG A 412 .   CD  .
  3 Y 1 1  ARG A 412 .   NE  .
  4 Y 1 1  ARG A 412 .   CZ  .
  5 Y 1 1  ARG A 412 .   NH1 .
  6 Y 1 1  ARG A 412 .   NH2 .
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;

   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.id
   _item_description.description  
;   The value of _pdbx_unobs_or_zero_occ_atoms.id must uniquely identify
    each item in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.polymer_flag
   _item_description.description  
;   The value of polymer flag indicates whether the unobserved or zero
    occupancy atom is part of a polymer chain
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.polymer_flag"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.occupancy_flag
   _item_description.description  
;    The value of occupancy flag indicates whether the atom is
     either unobserved (=1) or has zero occupancy (=0)
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.occupancy_flag"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_enumeration.value
     1  
     0  
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.PDB_model_num
   _item_description.description  
;      Part of the identifier for the unobserved or zero occupancy atom.

     This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.PDB_model_num"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_unobs_or_zero_occ_atoms.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.auth_asym_id
   _item_description.description  
;    Part of the identifier for the unobserved or zero occupancy atom.

     This data item is a pointer to _atom_site.auth_asym_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.auth_asym_id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.auth_atom_id
   _item_description.description  
;     Part of the identifier for the unobserved or zero occupancy atom.

      This data item is a pointer to _atom_site.auth_atom_id in the
      ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.auth_atom_id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.auth_comp_id
   _item_description.description  
;    Part of the identifier for the unobserved or zero occupancy atom.

     This data item is a pointer to _atom_site.auth_comp_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.auth_comp_id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_unobs_or_zero_occ_atoms.auth_comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.auth_seq_id
   _item_description.description  
;    Part of the identifier for the unobserved or zero occupancy atom.

     This data item is a pointer to _atom_site.auth_seq_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.auth_seq_id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.PDB_ins_code
   _item_description.description  
;    Part of the identifier for the unobserved or zero occupancy atom.

     This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.label_alt_id
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy atom.

    This data item is a pointer to _atom_site.label_alt.id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.label_alt_id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.label_atom_id
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy atom.

    This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.label_atom_id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.label_asym_id
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy atom.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.label_asym_id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_unobs_or_zero_occ_atoms.label_asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.label_comp_id
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy atom.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.label_comp_id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_unobs_or_zero_occ_atoms.label_comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_unobs_or_zero_occ_atoms.label_seq_id
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy atom.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_unobs_or_zero_occ_atoms.label_seq_id"
   _item.category_id     pdbx_unobs_or_zero_occ_atoms
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__atom_site.pdbx_tls_group_id
   _item_description.description  
;   The TLS group to which the atom position is assigned.

    The TLS group is defined in category pdbx_refine_tls.
    This item is a reference to _pdbx_refine_tls.id.
;

   #
   _item.name            "_atom_site.pdbx_tls_group_id"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_atom_site.pdbx_tls_group_id"
   _item_linked.parent_name  "_pdbx_refine_tls.id"
   #
save_
#
save__atom_site.pdbx_ncs_dom_id
   _item_description.description  
;   The NCS domain to which the atom position is assigned.

    The NCS group is defined in category struct_ncs_dom.
    This item is a reference to _struct_ncs_dom.id.
;

   #
   _item.name            "_atom_site.pdbx_ncs_dom_id"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_atom_site.pdbx_ncs_dom_id"
   _item_linked.parent_name  "_struct_ncs_dom.id"
   #
save_
#
save__pdbx_struct_assembly.method_details
   _item_description.description  
;   Provides details of the method used to determine or
    compute the assembly.
;

   #
   _item.name            "_pdbx_struct_assembly.method_details"
   _item.category_id     pdbx_struct_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_assembly.oligomeric_details
   _item_description.description  "   Provides the details of the oligomeric state of the assembly."
   #
   _item.name            "_pdbx_struct_assembly.oligomeric_details"
   _item.category_id     pdbx_struct_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     monomer         
     octameric       
     tetradecameric  
     eicosameric     
     21-meric        
     60-meric        
     180-meric       
     helical         
   #
   _pdbx_item_description.name         "_pdbx_struct_assembly.oligomeric_details"
   _pdbx_item_description.description  "Enter the oligomeric state of your system. You may select unknown if you have no biophysical evidence to support any choice."
   #
save_
#
save__pdbx_struct_assembly.oligomeric_count
   _item_description.description  "   The number of polymer molecules in the assembly."
   #
   _item.name            "_pdbx_struct_assembly.oligomeric_count"
   _item.category_id     pdbx_struct_assembly
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_entry_details
   _category.description     
;   Data items in the PDBX_ENTRY_DETAILS category provide additional
    details about this entry.
;

   _category.id              pdbx_entry_details
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entry_details.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entry_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
 _pdbx_entry_details.entry_id  1ABC
 _pdbx_entry_details.nonpolymer_details
 ;Inhibitor VX4A in this entry adopts a highly strained conformation
  about C32 inorder to fit into the cleft about the active site.
 ;
;

   #
save_
#
save__pdbx_entry_details.entry_id
   _item_description.description  "  This item identifies the entry.  This is a reference to _entry.id."
   #
   _item.name            "_pdbx_entry_details.entry_id"
   _item.category_id     pdbx_entry_details
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entry_details.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__pdbx_entry_details.nonpolymer_details
   _item_description.description  "  Additional details about the non-polymer components in this entry."
   #
   _item.name            "_pdbx_entry_details.nonpolymer_details"
   _item.category_id     pdbx_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_pdbx_entry_details.nonpolymer_details"
   _pdbx_item_description.description  "Provide any additional information pertinent to the identity and three-dimensional structure of the ligand"
   #
save_
#
save__pdbx_entry_details.sequence_details
   _item_description.description  
;  Additional details about the sequence or sequence database correspondences
   for this entry.
;

   #
   _item.name            "_pdbx_entry_details.sequence_details"
   _item.category_id     pdbx_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_pdbx_entry_details.sequence_details"
   _pdbx_item_description.description  "Details regarding any polymeric sequence in this entry.  Any information not otherwise covered by other data items should be entered here."
   #
save_
#
save__pdbx_entry_details.compound_details
   _item_description.description  "  Additional details about the macromolecular compounds in this entry."
   #
   _item.name            "_pdbx_entry_details.compound_details"
   _item.category_id     pdbx_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entry_details.source_details
   _item_description.description  
;  Additional details about the source and taxonomy of the macromolecular
   components in this entry.
;

   #
   _item.name            "_pdbx_entry_details.source_details"
   _item.category_id     pdbx_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entry_details.has_ligand_of_interest
   _item_description.description  
;  A flag to indicate if author has indicated that there are any or no ligands
   that are the focus of research.
;

   #
   _item.name            "_pdbx_entry_details.has_ligand_of_interest"
   _item.category_id     pdbx_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Ligand of interest present"  
     N  "No ligands of interest present"  
   #
   _item_examples.case  Y
   #
save_
#
save__chem_comp.pdbx_processing_site
   _item_description.description  
;  This data item identifies the deposition site that processed
   this chemical component defintion.
;

   #
   _item.name            "_chem_comp.pdbx_processing_site"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     PDBE  
     EBI   
     PDBJ  
     PDBC  
     RCSB  
   #
save_
#
save_pdbx_struct_mod_residue
   _category.description     
;   Data items in the PDBX_STRUCT_MOD_RESIDUE category list the
    modified polymer components in the entry and provide some
    details describing the nature of the modification.
;

   _category.id              pdbx_struct_mod_residue
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_mod_residue.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
     Example 1
;

   _category_examples.case    
;
loop_
_pdbx_struct_mod_residue.id
_pdbx_struct_mod_residue.auth_asym_id
_pdbx_struct_mod_residue.auth_seq_id
_pdbx_struct_mod_residue.auth_comp_id
_pdbx_struct_mod_residue.PDB_ins_code
_pdbx_struct_mod_residue.parent_comp_id
_pdbx_struct_mod_residue.details
 1   A   66 CRW . ALA  "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE"
 2   A   66 CRW . SER  "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE"
 3   A   66 CRW . GLY  "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE"
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;

   #
save_
#
save__pdbx_struct_mod_residue.id
   _item_description.description  
;    The value of _pdbx_struct_mod_residue.id must uniquely identify
     each item in the PDBX_STRUCT_MOD_RESIDUE list.

     This is an integer serial number.
;

   #
   _item.name            "_pdbx_struct_mod_residue.id"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_mod_residue.PDB_model_num
   _item_description.description  
;   Part of the identifier for the modified polymer component.

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_mod_residue.PDB_model_num"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_mod_residue.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_struct_mod_residue.auth_asym_id
   _item_description.description  
;    Part of the identifier for the modified polymer component.

     This data item is a pointer to _atom_site.auth_asym_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_mod_residue.auth_asym_id"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_mod_residue.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_struct_mod_residue.auth_comp_id
   _item_description.description  
;    Part of the identifier for the modified polymer component.

     This data item is a pointer to _atom_site.auth_comp_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_mod_residue.auth_comp_id"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_mod_residue.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_struct_mod_residue.auth_seq_id
   _item_description.description  
;    Part of the identifier for the modified polymer component.

     This data item is a pointer to _atom_site.auth_seq_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_mod_residue.auth_seq_id"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_mod_residue.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_struct_mod_residue.PDB_ins_code
   _item_description.description  
;    Part of the identifier for the modified polymer component.

     This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_mod_residue.PDB_ins_code"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_mod_residue.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_struct_mod_residue.label_asym_id
   _item_description.description  
;   Part of the identifier for the modified polymer component.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_mod_residue.label_asym_id"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_mod_residue.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_struct_mod_residue.label_comp_id
   _item_description.description  
;   Part of the identifier for the modified polymer component.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_mod_residue.label_comp_id"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_mod_residue.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_struct_mod_residue.label_seq_id
   _item_description.description  
;   Part of the identifier for the unobserved or zero occupancy residue.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_mod_residue.label_seq_id"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_mod_residue.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_struct_mod_residue.parent_comp_id
   _item_description.description  "    The parent component identifier for this modified polymer component."
   #
   _item.name            "_pdbx_struct_mod_residue.parent_comp_id"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_mod_residue.details
   _item_description.description  "    Details of the modification for this polymer component."
   #
   _item.name            "_pdbx_struct_mod_residue.details"
   _item.category_id     pdbx_struct_mod_residue
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_struct_ref_seq_insertion
   _category.description     
;    Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category
     annotate insertions in the sequence of the entity described
     in the referenced database entry.
;

   _category.id              pdbx_struct_ref_seq_insertion
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_ref_seq_insertion.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_struct_ref_seq_insertion.id
_pdbx_struct_ref_seq_insertion.comp_id
_pdbx_struct_ref_seq_insertion.asym_id
_pdbx_struct_ref_seq_insertion.seq_id
_pdbx_struct_ref_seq_insertion.auth_asym_id
_pdbx_struct_ref_seq_insertion.auth_seq_id
_pdbx_struct_ref_seq_insertion.PDB_ins_code
_pdbx_struct_ref_seq_insertion.db_name
_pdbx_struct_ref_seq_insertion.db_code
_pdbx_struct_ref_seq_insertion.details
1 GLY A 102 A 104 . UNP P00752 'INSERTION'
2 TRP A 103 A 105 . UNP P00752 'INSERTION'
;

   #
save_
#
save__pdbx_struct_ref_seq_insertion.id
   _item_description.description  
;   The value of _pdbx_struct_ref_seq_insertion.id must
    uniquely identify a record in the PDBX_STRUCT_REF_SEQ_INSERTION list.
;

   #
   _item.name            "_pdbx_struct_ref_seq_insertion.id"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_ref_seq_insertion.comp_id
   _item_description.description  
;   Part of the identifier of the inserted residue.

    This data item is a pointer to _pdbx_poly_seq_scheme.mon_id in the
    PDBX_POLY_SEQ_SCHEME category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_insertion.comp_id"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.mon_id"
   _item_linked.child_name   "_pdbx_struct_ref_seq_insertion.comp_id"
   #
save_
#
save__pdbx_struct_ref_seq_insertion.asym_id
   _item_description.description  
;   Part of the identifier of the inserted residue.

    This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the
    PDBX_POLY_SEQ_SCHEME category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_insertion.asym_id"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.asym_id"
   _item_linked.child_name   "_pdbx_struct_ref_seq_insertion.asym_id"
   #
save_
#
save__pdbx_struct_ref_seq_insertion.auth_asym_id
   _item_description.description  
;   Part of the author identifier of the inserted residue.

    This data item is a pointer to _pdbx_poly_seq_scheme.pdb_strand_id in the
    PDBX_POLY_SEQ_SCHEME category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_insertion.auth_asym_id"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_strand_id"
   _item_linked.child_name   "_pdbx_struct_ref_seq_insertion.auth_asym_id"
   #
save_
#
save__pdbx_struct_ref_seq_insertion.auth_seq_id
   _item_description.description  
;   Part of the author identifier of the inserted residue.

    This data item is a pointer to _pdbx_poly_seq_scheme.auth_seq_num in the
    PDBX_POLY_SEQ_SCHEME category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_insertion.auth_seq_id"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.auth_seq_num"
   _item_linked.child_name   "_pdbx_struct_ref_seq_insertion.auth_seq_id"
   #
save_
#
save__pdbx_struct_ref_seq_insertion.seq_id
   _item_description.description  
;   Part of the author identifier of the inserted residue.

    This data item is a pointer to _pdbx_poly_seq_scheme.seq_id in the
    PDBX_POLY_SEQ_SCHEME category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_insertion.seq_id"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.seq_id"
   _item_linked.child_name   "_pdbx_struct_ref_seq_insertion.seq_id"
   #
save_
#
save__pdbx_struct_ref_seq_insertion.PDB_ins_code
   _item_description.description  
;   Part of the author identifier of the inserted residue.

    This data item is a pointer to _pdbx_poly_seq_scheme.pdb_ins_code in the
    PDBX_POLY_SEQ_SCHEME category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_insertion.PDB_ins_code"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.pdb_ins_code"
   _item_linked.child_name   "_pdbx_struct_ref_seq_insertion.PDB_ins_code"
   #
save_
#
save__pdbx_struct_ref_seq_insertion.details
   _item_description.description  "  A description of any special aspects of the insertion"
   #
   _item.name            "_pdbx_struct_ref_seq_insertion.details"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_ref_seq_insertion.db_code
   _item_description.description  
;   The code for this entity or biological unit or for a closely
    related entity or biological unit in the named database.
;

   #
   _item.name            "_pdbx_struct_ref_seq_insertion.db_code"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_struct_ref_seq_insertion.db_name
   _item_description.description  
;    The name of the database containing reference information about
     this entity or biological unit.
;

   #
   _item.name            "_pdbx_struct_ref_seq_insertion.db_name"
   _item.category_id     pdbx_struct_ref_seq_insertion
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save_pdbx_struct_ref_seq_deletion
   _category.description     
;    Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category
     annotate deletions in the sequence of the entity described
     in the referenced database entry.
;

   _category.id              pdbx_struct_ref_seq_deletion
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_ref_seq_deletion.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_struct_ref_seq_deletion.id
_pdbx_struct_ref_seq_deletion.details
_pdbx_struct_ref_seq_deletion.asym_id
_pdbx_struct_ref_seq_deletion.comp_id
_pdbx_struct_ref_seq_deletion.db_seq_id
_pdbx_struct_ref_seq_deletion.db_code
_pdbx_struct_ref_seq_deletion.db_name
1 . A LEU 23 P15456 UNP
1 . A THR 24 P15456 UNP
1 . A GLN 25 P15456 UNP
;

   #
save_
#
save__pdbx_struct_ref_seq_deletion.id
   _item_description.description  
;   The value of _pdbx_struct_ref_seq_deletion.id must
    uniquely identify a record in the PDBX_STRUCT_REF_SEQ_DELETION list.
;

   #
   _item.name            "_pdbx_struct_ref_seq_deletion.id"
   _item.category_id     pdbx_struct_ref_seq_deletion
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_ref_seq_deletion.details
   _item_description.description  "  A description of any special aspects of the deletion"
   #
   _item.name            "_pdbx_struct_ref_seq_deletion.details"
   _item.category_id     pdbx_struct_ref_seq_deletion
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_ref_seq_deletion.asym_id
   _item_description.description  
;   Identifies the polymer entity instance in this entry corresponding
    to the reference sequence in which the deletion is specified.

    This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the
    PDBX_POLY_SEQ_SCHEME category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_deletion.asym_id"
   _item.category_id     pdbx_struct_ref_seq_deletion
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_pdbx_poly_seq_scheme.asym_id"
   _item_linked.child_name   "_pdbx_struct_ref_seq_deletion.asym_id"
   #
save_
#
save__pdbx_struct_ref_seq_deletion.comp_id
   _item_description.description  
;    The monomer name found at this position in the referenced
     database entry.
;

   #
   _item.name            "_pdbx_struct_ref_seq_deletion.comp_id"
   _item.category_id     pdbx_struct_ref_seq_deletion
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_struct_ref_seq_deletion.db_seq_id
   _item_description.description  
;   This data item is the database sequence numbering of the deleted
    residue
;

   #
   _item.name            "_pdbx_struct_ref_seq_deletion.db_seq_id"
   _item.category_id     pdbx_struct_ref_seq_deletion
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_ref_seq_deletion.db_code
   _item_description.description  
;   The code for this entity or biological unit or for a closely
    related entity or biological unit in the named database.
;

   #
   _item.name            "_pdbx_struct_ref_seq_deletion.db_code"
   _item.category_id     pdbx_struct_ref_seq_deletion
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_struct_ref_seq_deletion.db_name
   _item_description.description  
;    The name of the database containing reference information about
     this entity or biological unit.
;

   #
   _item.name            "_pdbx_struct_ref_seq_deletion.db_name"
   _item.category_id     pdbx_struct_ref_seq_deletion
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save_pdbx_remediation_atom_site_mapping
   _category.description     
;   Data items in the PDBX_REMEDIATION_ATOM_SITE_MAPPING category records
    mapping information between selected molecular entities that have been
    chemically redefined.   The prior and current atom nomenclature is
    tabulated in this category.
;

   _category.id              pdbx_remediation_atom_site_mapping
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_remediation_atom_site_mapping.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
     pdbx_group       
   #
   _category_examples.detail  
;
    Example component QUA
;

   _category_examples.case    
;
loop_
_pdbx_remediation_atom_site_mapping.id
_pdbx_remediation_atom_site_mapping.group_PDB
_pdbx_remediation_atom_site_mapping.pdbx_align
_pdbx_remediation_atom_site_mapping.label_atom_id
_pdbx_remediation_atom_site_mapping.label_comp_id
_pdbx_remediation_atom_site_mapping.label_asym_id
_pdbx_remediation_atom_site_mapping.label_seq_id
_pdbx_remediation_atom_site_mapping.label_alt_id
_pdbx_remediation_atom_site_mapping.PDB_ins_code
_pdbx_remediation_atom_site_mapping.pre_group_PDB
_pdbx_remediation_atom_site_mapping.pre_pdbx_align
_pdbx_remediation_atom_site_mapping.pre_auth_atom_id
_pdbx_remediation_atom_site_mapping.pre_auth_comp_id
_pdbx_remediation_atom_site_mapping.pre_auth_asym_id
_pdbx_remediation_atom_site_mapping.pre_auth_seq_id
_pdbx_remediation_atom_site_mapping.pre_auth_alt_id
_pdbx_remediation_atom_site_mapping.pre_PDB_ins_code
_pdbx_remediation_atom_site_mapping.auth_atom_id
_pdbx_remediation_atom_site_mapping.auth_comp_id
_pdbx_remediation_atom_site_mapping.auth_asym_id
_pdbx_remediation_atom_site_mapping.auth_seq_id
_pdbx_remediation_atom_site_mapping.auth_alt_id
1 HETATM 1 O12 QUA C 0 . . HETATM 1 O12 QUA C 7 . . O12 QUA C 7 .
2 HETATM 1 C11 QUA C 0 . . HETATM 1 C11 QUA C 7 . . C11 QUA C 7 .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_remediation_atom_site_mapping
   #
save_
#
save__pdbx_remediation_atom_site_mapping.id
   _item_description.description  
;    The value of pdbx_remediation_atom_site_mapping.id must uniquely identify a record in
     the PDBX_REMEDIATION_ATOM_SITE_MAPPING list.

     Note that this item need not be a number; it can be any unique
     identifier.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_remediation_atom_site_mapping.group_PDB
   _item_description.description  "              The PDB group of atoms to which the atom site belongs."
   #
   _item.name            "_pdbx_remediation_atom_site_mapping.group_PDB"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     ATOM    
     HETATM  
   #
save_
#
save__pdbx_remediation_atom_site_mapping.label_alt_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.label_alt_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.label_asym_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.label_asym_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.label_atom_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.label_atom_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.label_comp_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.label_comp_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.label_seq_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.label_seq_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pdbx_align
   _item_description.description  
;   An optional alignment flag.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pdbx_align"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_remediation_atom_site_mapping.PDB_ins_code
   _item_description.description  
;   Optional atom_site identifier.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.PDB_ins_code"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pre_auth_asym_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corresponds to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pre_auth_asym_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pre_auth_atom_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corrresponds to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pre_auth_atom_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pre_auth_comp_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corresponds to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pre_auth_comp_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pre_auth_seq_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corresponds to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pre_auth_seq_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pre_PDB_ins_code
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corresponds to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pre_PDB_ins_code"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pre_group_PDB
   _item_description.description  
;     A component of the prior atom_site identifier.

     This item corresponds to the PDB group of atoms to which the atom site belongs.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pre_group_PDB"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     ATOM    
     HETATM  
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pre_auth_alt_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pre_auth_alt_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pre_pdbx_align
   _item_description.description  
;   An optional alignment flag.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pre_pdbx_align"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_remediation_atom_site_mapping.auth_asym_id
   _item_description.description  
;   A component of the current atom_site identifier.

    This data item corresponds to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.auth_asym_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.auth_atom_id
   _item_description.description  
;   A component of the current atom_site identifier.

    This data item corrresponds to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.auth_atom_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.auth_comp_id
   _item_description.description  
;   A component of the current atom_site identifier.

    This data item corresponds to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.auth_comp_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.auth_seq_id
   _item_description.description  
;   A component of the current atom_site identifier.

    This data item corresponds to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.auth_seq_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_remediation_atom_site_mapping.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_remediation_atom_site_mapping.auth_alt_id
   _item_description.description  
;   A component of the current atom_site identifier labeling alternate locations.
;

   #
   _item.name            "_pdbx_remediation_atom_site_mapping.auth_alt_id"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_remediation_atom_site_mapping.occupancy
   _item_description.description  "              The fraction of the atom type present at the current atom site."
   #
   _item.name            "_pdbx_remediation_atom_site_mapping.occupancy"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_remediation_atom_site_mapping.pre_occupancy
   _item_description.description  "              The fraction of the atom type present for the prior atom site."
   #
   _item.name            "_pdbx_remediation_atom_site_mapping.pre_occupancy"
   _item.category_id     pdbx_remediation_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.pdbx_TLS_residual_ADP_flag
   _item_description.description  
;     A flag for TLS refinements identifying the type of atomic displacement parameters stored
      in _atom_site.B_iso_or_equiv.
;

   #
   _item.name            "_refine.pdbx_TLS_residual_ADP_flag"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "LIKELY RESIDUAL"  "Residual B values  (excluding TLS contributions) are likely specified for some or all atom sites"  
     UNVERIFIED         .  
   #
save_
#
save__diffrn_radiation.pdbx_scattering_type
   _item_description.description  "  The radiation scattering type for this diffraction data set."
   #
   _item.name            "_diffrn_radiation.pdbx_scattering_type"
   _item.category_id     diffrn_radiation
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_diffrn_radiation.pdbx_scattering_type"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     x-ray     
     neutron   
     electron  
   #
save_
#
save__refln.pdbx_diffrn_id
   _item_description.description  "   An optional identifier for the diffraction data set containing this reflection."
   #
   _item.name            "_refln.pdbx_diffrn_id"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_refln.pdbx_diffrn_id"
   _item_linked.parent_name  "_diffrn.id"
   #
save_
#
save__reflns.pdbx_diffrn_id
   _item_description.description  
;   An identifier for the diffraction data set for this set of summary statistics.

    Multiple diffraction data sets entered as a comma separated list.
;

   #
   _item.name            "_reflns.pdbx_diffrn_id"
   _item.category_id     reflns
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__refine.pdbx_diffrn_id
   _item_description.description  
;   An identifier for the diffraction data set used in this refinement.

    Multiple diffraction data sets specified as a comma separated list.
;

   #
   _item.name            "_refine.pdbx_diffrn_id"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__reflns_shell.pdbx_ordinal
   _item_description.description  "   An ordinal identifier for this resolution shell."
   #
   _item.name            "_reflns_shell.pdbx_ordinal"
   _item.category_id     reflns_shell
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__reflns.pdbx_ordinal
   _item_description.description  "   An ordinal identifier for this set of reflection statistics."
   #
   _item.name            "_reflns.pdbx_ordinal"
   _item.category_id     reflns
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__reflns_shell.pdbx_diffrn_id
   _item_description.description  
;   An identifier for the diffraction data set corresponding to this resolution shell.

    Multiple diffraction data sets specified as a comma separated list.
;

   #
   _item.name            "_reflns_shell.pdbx_diffrn_id"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_pdbx_validate_polymer_linkage
   _category.description     
;   Data items in the PDBX_VALIDATE_POLYMER_LINKAGE category list the
    polymer linkages within the entry that are outside of typlical
    covalent distances.
;

   _category.id              pdbx_validate_polymer_linkage
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_validate_polymer_linkage.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
loop_
_pdbx_validate_polymer_linkage.id
_pdbx_validate_polymer_linkage.PDB_model_num
_pdbx_validate_polymer_linkage.auth_atom_id_1
_pdbx_validate_polymer_linkage.auth_asym_id_1
_pdbx_validate_polymer_linkage.auth_comp_id_1
_pdbx_validate_polymer_linkage.auth_seq_id_1
_pdbx_validate_polymer_linkage.PDB_ins_code_1
_pdbx_validate_polymer_linkage.label_alt_id_1
_pdbx_validate_polymer_linkage.auth_atom_id_2
_pdbx_validate_polymer_linkage.auth_asym_id_2
_pdbx_validate_polymer_linkage.auth_comp_id_2
_pdbx_validate_polymer_linkage.auth_seq_id_2
_pdbx_validate_polymer_linkage.PDB_ins_code_2
_pdbx_validate_polymer_linkage.label_alt_id_2
_pdbx_validate_polymer_linkage.dist
   1     1     .  B  VAL    107  .  .       .  B  ARG    108  .  .         3.16
   2     1     .  B  ARG    110  .  .       .  B  LYS    110  .  .         2.95
;

   #
save_
#
save__pdbx_validate_polymer_linkage.id
   _item_description.description  
;   The value of _pdbx_validate_polymer_linkage.id must uniquely identify
    each item in the PDBX_VALIDATE_POLYMER_LINKAGE list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.id"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_validate_polymer_linkage.PDB_model_num
   _item_description.description  "   The model number for the given linkage"
   #
   _item.name            "_pdbx_validate_polymer_linkage.PDB_model_num"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_validate_polymer_linkage.auth_asym_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the linkage.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.auth_asym_id_1"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.auth_atom_id_1
   _item_description.description  
;    Part of the identifier of the first of the two atom sites that
     define the linkage.

     This data item is a pointer to _atom_site.auth_atom_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.auth_atom_id_1"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.auth_atom_id_1"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.auth_comp_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the linkage.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.auth_comp_id_1"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.auth_seq_id_1
   _item_description.description  
;   Part of the identifier of the first of the two atom sites that
    define the linkage.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.auth_seq_id_1"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.auth_atom_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the linkage.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.auth_atom_id_2"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.auth_atom_id_2"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.auth_asym_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the linkage.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.auth_asym_id_2"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.auth_comp_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the linkage.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.auth_comp_id_2"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.auth_seq_id_2
   _item_description.description  
;   Part of the identifier of the second of the two atom sites
    that define the linkage.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.auth_seq_id_2"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.PDB_ins_code_1
   _item_description.description  
;   Optional identifier of the first of the two atom sites that
    define the linkage.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.PDB_ins_code_1"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.PDB_ins_code_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_polymer_linkage.PDB_ins_code_2
   _item_description.description  
;   Optional identifier of the second of the two atom sites that
    define the linkage.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.PDB_ins_code_2"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.PDB_ins_code_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_validate_polymer_linkage.label_alt_id_1
   _item_description.description  
;   An optional identifier of the first of the two atoms that
    define the linkage.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.label_alt_id_1"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_polymer_linkage
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.label_alt_id_2
   _item_description.description  
;   An optional identifier of the second of the two atoms that
    define the linkage.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_validate_polymer_linkage.label_alt_id_2"
   _item.mandatory_code  no
   _item.category_id     pdbx_validate_polymer_linkage
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_validate_polymer_linkage.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_validate_polymer_linkage.dist
   _item_description.description  "   The value of the polymer linkage for the two atoms defined."
   #
   _item.name            "_pdbx_validate_polymer_linkage.dist"
   _item.category_id     pdbx_validate_polymer_linkage
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_pdbx_helical_symmetry
   _category.description     
;              Data items in the PDBX_HELICAL_SYMMETRY category record details about the
               helical symmetry group associated with this entry.
;

   _category.id              pdbx_helical_symmetry
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_helical_symmetry.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     symmetry_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_helical_symmetry.entry_id                    '1ABC'
    _pdbx_helical_symmetry.number_of_operations        35
    _pdbx_helical_symmetry.rotation_per_n_subunits     131.84
    _pdbx_helical_symmetry.rise_per_n_subunits         6.10
    _pdbx_helical_symmetry.n_subunits_divisor          1
    _pdbx_helical_symmetry.dyad_axis                   no
    _pdbx_helical_symmetry.circular_symmetry           1
;

   #
save_
#
save__pdbx_helical_symmetry.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_pdbx_helical_symmetry.entry_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_helical_symmetry.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__pdbx_helical_symmetry.number_of_operations
   _item_description.description  "              Number of operations."
   #
   _item.name            "_pdbx_helical_symmetry.number_of_operations"
   _item.category_id     pdbx_helical_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
save_
#
save__pdbx_helical_symmetry.rotation_per_n_subunits
   _item_description.description  "              Angular rotation (degrees) in N subunits"
   #
   _item.name            "_pdbx_helical_symmetry.rotation_per_n_subunits"
   _item.category_id     pdbx_helical_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _pdbx_item_description.name         "_pdbx_helical_symmetry.rotation_per_n_subunits"
   _pdbx_item_description.description  "Enter the rotation angle around the helical axis per asymmetric unit"
   #
save_
#
save__pdbx_helical_symmetry.rise_per_n_subunits
   _item_description.description  "              Angular rotation (degrees) in N subunits"
   #
   _item.name            "_pdbx_helical_symmetry.rise_per_n_subunits"
   _item.category_id     pdbx_helical_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_description.name         "_pdbx_helical_symmetry.rise_per_n_subunits"
   _pdbx_item_description.description  "Enter the value for translation along the helical axis"
   #
save_
#
save__pdbx_helical_symmetry.n_subunits_divisor
   _item_description.description  
;              Number of subunits used in the calculation of rise and
               rotation.
;

   #
   _item.name            "_pdbx_helical_symmetry.n_subunits_divisor"
   _item.category_id     pdbx_helical_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
save_
#
save__pdbx_helical_symmetry.dyad_axis
   _item_description.description  "              Two-fold symmetry perpendicular to the helical axis."
   #
   _item.name            "_pdbx_helical_symmetry.dyad_axis"
   _item.category_id     pdbx_helical_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _pdbx_item_description.name         "_pdbx_helical_symmetry.dyad_axis"
   _pdbx_item_description.description  "Is there a dyad axis (perpendicular to the helical axis) present"
   #
   loop_
   _item_enumeration.value
     no   
     yes  
   #
save_
#
save__pdbx_helical_symmetry.circular_symmetry
   _item_description.description  "              Rotational n-fold symmetry about the helical axis."
   #
   _item.name            "_pdbx_helical_symmetry.circular_symmetry"
   _item.category_id     pdbx_helical_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _pdbx_item_description.name         "_pdbx_helical_symmetry.circular_symmetry"
   _pdbx_item_description.description  "Enter the value for cyclic symmetry around the helical axis"
   #
save_
#
save_pdbx_point_symmetry
   _category.description     
;              Data items in the PDBX_POINT_SYMMETRY category record details about the
               point symmetry group associated with this entry.
;

   _category.id              pdbx_point_symmetry
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_point_symmetry.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     symmetry_group   
     pdbx_group       
   #
   _pdbx_category_description.id           pdbx_point_symmetry
   _pdbx_category_description.description  "Choose the point symmetry that denotes the correct component symmetry"
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_point_symmetry.entry_id              1ABC
    _pdbx_point_symmetry.Schoenflies_symbol    I
    _pdbx_point_symmetry.H-M_notation          532
;

   #
save_
#
save__pdbx_point_symmetry.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_pdbx_point_symmetry.entry_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_point_symmetry.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__pdbx_point_symmetry.Schoenflies_symbol
   _item_description.description  "              The Schoenflies point symmetry symbol."
   #
   _item.name            "_pdbx_point_symmetry.Schoenflies_symbol"
   _item.category_id     pdbx_point_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     I  
     O  
     T  
     C  
     D  
   #
save_
#
save__pdbx_point_symmetry.circular_symmetry
   _item_description.description  "              Rotational n-fold C and D point symmetry."
   #
   _item.name            "_pdbx_point_symmetry.circular_symmetry"
   _item.category_id     pdbx_point_symmetry
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
save_
#
save__pdbx_point_symmetry.H-M_notation
   _item_description.description  "              The Hermann-Mauguin notation for this point symmetry group."
   #
   _item.name            "_pdbx_point_symmetry.H-M_notation"
   _item.category_id     pdbx_point_symmetry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     "I -> 532"  
     "O -> 432"  
     "T -> 23"  
     "Cn -> n (e.g. C5 -> 5)"  
     "Dn -> n22 (n even)"  
     "Dn -> n2  (n odd)"  
   #
save_
#
save_pdbx_struct_entity_inst
   _category.description     
;              Data items in the PDBX_STRUCT_ENTITY_INST category record details about the
               structural elements in the deposited entry.  The entity instance is a method
               neutral identifier for the observed molecular entities in the deposited coordinate
               set.
;

   _category.id              pdbx_struct_entity_inst
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_entity_inst.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_struct_entity_inst.id
    _pdbx_struct_entity_inst.entity_id
    _pdbx_struct_entity_inst.details
      A  1  'one monomer of the dimeric enzyme'
      B  1  'one monomer of the dimeric enzyme'
;

   #
save_
#
save__pdbx_struct_entity_inst.details
   _item_description.description  
;              A description of special aspects of this portion of the contents
               of the deposited unit.
;

   #
   _item.name            "_pdbx_struct_entity_inst.details"
   _item.category_id     pdbx_struct_entity_inst
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;                                 The drug binds to this enzyme in two roughly
                                  twofold symmetric modes. Hence this
                                  biological unit (3) is roughly twofold
                                  symmetric to biological unit (2). Disorder in
                                  the protein chain indicated with alternative
                                  ID 2 should be used with this biological unit.
;

   #
save_
#
save__pdbx_struct_entity_inst.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_struct_entity_inst.entity_id"
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_struct_entity_inst.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_struct_entity_inst.id
   _item_description.description  
;              The value of _pdbx_struct_entity_inst.id must uniquely identify a record in
               the PDBX_STRUCT_ENTITY_INST list.

               The entity instance is a method neutral identifier for the observed
               molecular entities in the deposited coordinate set.
;

   #
   _item.name            "_pdbx_struct_entity_inst.id"
   _item.category_id     pdbx_struct_entity_inst
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1    
     A    
     2B3  
   #
save_
#
save_pdbx_struct_oper_list
   _category.description     
;              Data items in the PDBX_STRUCT_OPER_LIST category describe
               Cartesian rotation and translation operations required to
               generate or transform the coordinates deposited with this entry.
;

   _category.id              pdbx_struct_oper_list
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_oper_list.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_oper_list.id              2
    _pdbx_struct_oper_list.matrix[1][1]    0.247
    _pdbx_struct_oper_list.matrix[1][2]    0.935
    _pdbx_struct_oper_list.matrix[1][3]    0.256
    _pdbx_struct_oper_list.matrix[2][1]    0.929
    _pdbx_struct_oper_list.matrix[2][2]    0.153
    _pdbx_struct_oper_list.matrix[2][3]    0.337
    _pdbx_struct_oper_list.matrix[3][1]    0.276
    _pdbx_struct_oper_list.matrix[3][2]    0.321
    _pdbx_struct_oper_list.matrix[3][3]   -0.906
    _pdbx_struct_oper_list.vector[1]      -8.253
    _pdbx_struct_oper_list.vector[2]     -11.743
    _pdbx_struct_oper_list.vector[3]      -1.782
    _pdbx_struct_oper_list.type    'point symmetry operation'
;

   #
save_
#
save__pdbx_struct_oper_list.id
   _item_description.description  
;              This identifier code must uniquely identify a
               record in the PDBX_STRUCT_OPER_LIST list.
;

   #
   _item.name            "_pdbx_struct_oper_list.id"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_oper_list.type
   _item_description.description  "              A code to indicate the type of operator."
   #
   _item.name            "_pdbx_struct_oper_list.type"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "identity operation"  
     "point symmetry operation"  
     "helical symmetry operation"  
     "crystal symmetry operation"  
     "3D crystal symmetry operation"  
     "2D crystal symmetry operation"  
     "transform to point frame"  
     "transform to helical frame"  
     "transform to crystal frame"  
     "transform to 2D crystal frame"  
     "transform to 3D crystal frame"  
     "build point asymmetric unit"  
     "build helical asymmetric unit"  
     "build 2D crystal asymmetric unit"  
     "build 3D crystal asymmetric unit"  
   #
save_
#
save__pdbx_struct_oper_list.name
   _item_description.description  "              A descriptive name for the transformation operation."
   #
   _item.name            "_pdbx_struct_oper_list.name"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     1_555  
     "two-fold rotation"  
   #
save_
#
save__pdbx_struct_oper_list.symmetry_operation
   _item_description.description  "              The symmetry operation corresponding to the transformation operation."
   #
   _item.name            "_pdbx_struct_oper_list.symmetry_operation"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     x,y,z       
     x+1/2,y,-z  
   #
save_
#
save__pdbx_struct_oper_list.matrix[1][1]
   _item_description.description  
;              The [1][1] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.matrix[1][1]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.matrix[1][2]
   _item_description.description  
;              The [1][2] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.matrix[1][2]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.matrix[1][3]
   _item_description.description  
;              The [1][3] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.matrix[1][3]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.matrix[2][1]
   _item_description.description  
;              The [2][1] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.matrix[2][1]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.matrix[2][2]
   _item_description.description  
;              The [2][2] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.matrix[2][2]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.matrix[2][3]
   _item_description.description  
;              The [2][3] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.matrix[2][3]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.matrix[3][1]
   _item_description.description  
;              The [3][1] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.matrix[3][1]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.matrix[3][2]
   _item_description.description  
;              The [3][2] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.matrix[3][2]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.matrix[3][3]
   _item_description.description  
;              The [3][3] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.matrix[3][3]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.vector[1]
   _item_description.description  
;              The [1] element of the three-element vector component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.vector[1]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.vector[2]
   _item_description.description  
;              The [2] element of the three-element vector component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.vector[2]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.vector[3]
   _item_description.description  
;              The [3] element of the three-element vector component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list.vector[3]"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list.full_matrix
   _item_description.description  "              Transformation matrix as provided by depositor"
   #
   _item.name            "_pdbx_struct_oper_list.full_matrix"
   _item.category_id     pdbx_struct_oper_list
   _item.mandatory_code  no
   #
   _item_type.code  3x4_matrix
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_oper_list.full_matrix"
   #
save_
#
save_pdbx_struct_assembly
   _category.description     
;              Data items in the PDBX_STRUCT_ASSEMBLY category record details about
               the structural elements that form macromolecular assemblies.
;

   _category.id              pdbx_struct_assembly
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_assembly.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_struct_assembly.id
    _pdbx_struct_assembly.details
      1
    ; The icosahedral virus particle.
    ;
;

   #
save_
#
save__pdbx_struct_assembly.details
   _item_description.description  
;              A description of special aspects of the macromolecular assembly.

               In the PDB, 'representative helical assembly', 'complete point assembly',
	       'complete icosahedral assembly', 'software_defined_assembly', 'author_defined_assembly',
	       and 'author_and_software_defined_assembly' are considered "biologically relevant assemblies.
;

   #
   _item.name            "_pdbx_struct_assembly.details"
   _item.category_id     pdbx_struct_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "                                The icosahedral virus particle."
   #
save_
#
save__pdbx_struct_assembly.id
   _item_description.description  
;              The value of _pdbx_struct_assembly.id must uniquely identify a record in
               the PDBX_STRUCT_ASSEMBLY list.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_pdbx_struct_assembly.id"               pdbx_struct_assembly      yes  
     "_pdbx_struct_assembly_gen.assembly_id"  pdbx_struct_assembly_gen  yes  
   #
   _item_linked.child_name   "_pdbx_struct_assembly_gen.assembly_id"
   _item_linked.parent_name  "_pdbx_struct_assembly.id"
   #
   _item_type.code  line
   #
save_
#
save_pdbx_struct_assembly_gen
   _category.description     
;              Data items in the PDBX_STRUCT_ASSEMBLY_GEN category record details about
               the generation of each macromolecular assemblies. The PDBX_STRUCT_ASSEMBLY_GEN
               data items provide the specifications of the components that
               constitute that assembly in terms of cartesian transformations.
;

   _category.id              pdbx_struct_assembly_gen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_assembly_gen.assembly_id"  
     "_pdbx_struct_assembly_gen.asym_id_list"  
     "_pdbx_struct_assembly_gen.oper_expression"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 -
;
  
;
    loop_
    _pdbx_struct_assembly_gen.assembly_id
    _pdbx_struct_assembly_gen.asym_id_list
    _pdbx_struct_assembly_gen.oper_expression
      1  A  1
      1  B  1
      2  A  2
      2  B  2
      2  C  2
      3  A  3
      3  B  3
      3  D  3
;
  
     
;
    Example 2 -
;
  
;
    loop_
    _pdbx_struct_assembly_gen.assembly_id
    _pdbx_struct_assembly_gen.asym_id_list
    _pdbx_struct_assembly_gen.oper_expression
      1  'A,B'    1
      2  'A,B,C'  2
      3  'A,B,D'  3
;
  
   #
save_
#
save__pdbx_struct_assembly_gen.entity_inst_id
   _item_description.description  
;              This data item is a pointer to _pdbx_struct_entity_inst.id in
               the PDBX_STRUCT_ENTITY_INST category.

               This item may be expressed as a comma separated list of instance identifiers.
;

   #
   _item.name            "_pdbx_struct_assembly_gen.entity_inst_id"
   _item.category_id     pdbx_struct_assembly_gen
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_assembly_gen.asym_id_list
   _item_description.description  
;              This data item is a pointer to _struct_asym.id in
               the STRUCT_ASYM category.

               This item may be expressed as a comma separated list of identifiers.
;

   #
   _item.name            "_pdbx_struct_assembly_gen.asym_id_list"
   _item.category_id     pdbx_struct_assembly_gen
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_assembly_gen.auth_asym_id_list
   _item_description.description  
;              This data item is a pointer to _atom_site.auth_asym_id in
               the ATOM_SITE category.

               This item may be expressed as a comma separated list of identifiers.
;

   #
   _item.name            "_pdbx_struct_assembly_gen.auth_asym_id_list"
   _item.category_id     pdbx_struct_assembly_gen
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_struct_assembly_gen.assembly_id
   _item_description.description  
;              This data item is a pointer to _pdbx_struct_assembly.id in the
               PDBX_STRUCT_ASSEMBLY category.
;

   #
   _item.name            "_pdbx_struct_assembly_gen.assembly_id"
   _item.category_id     pdbx_struct_assembly_gen
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_struct_assembly_gen.oper_expression
   _item_description.description  
;              Identifies the operation of collection of operations
               from category PDBX_STRUCT_OPER_LIST.

               Operation expressions may have the forms:

                (1)        the single operation 1
                (1,2,5)    the operations 1, 2, 5
                (1-4)      the operations 1,2,3 and 4
                (1,2)(3,4) the combinations of operations
                           3 and 4 followed by 1 and 2 (i.e.
                           the cartesian product of parenthetical
                           groups applied from right to left)
;

   #
   _item.name            "_pdbx_struct_assembly_gen.oper_expression"
   _item.category_id     pdbx_struct_assembly_gen
   _item.mandatory_code  yes
   #
   _item_type.code  operation_expression
   #
   loop_
   _item_examples.case
     (1)         
     (1,2,5)     
     (1-60)      
     (1-60)(61)  
   #
save_
#
save_pdbx_struct_asym_gen
   _category.description     
;              Data items in the PDBX_STRUCT_ASYM_GEN category record details about
               the generation of the crystallographic asymmetric unit. The
               PDBX_STRUCT_ASYM_GEN data items provide the specifications of the
               components that constitute the asymmetric unit in terms of cartesian
               transformations of deposited coordinates.
;

   _category.id              pdbx_struct_asym_gen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_asym_gen.entity_inst_id"  
     "_pdbx_struct_asym_gen.oper_expression"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_struct_asym_gen.asym_id
    _pdbx_struct_asym_gen.entity_inst_id
    _pdbx_struct_asym_gen.oper_expression
      A  A  1
      B  B  1
;

   #
save_
#
save__pdbx_struct_asym_gen.entity_inst_id
   _item_description.description  
;              This data item is a pointer to _pdbx_struct_entity_inst.id in
               the PDBX_STRUCT_ENTITY_INST category.
;

   #
   _item.name            "_pdbx_struct_asym_gen.entity_inst_id"
   _item.category_id     pdbx_struct_asym_gen
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_asym_gen.entity_inst_id"
   _item_linked.parent_name  "_pdbx_struct_entity_inst.id"
   #
save_
#
save__pdbx_struct_asym_gen.asym_id
   _item_description.description  
;              This data item is a pointer to _struct_asym.id in the
               STRUCT_ASYM category.
;

   #
   _item.name            "_pdbx_struct_asym_gen.asym_id"
   _item.category_id     pdbx_struct_asym_gen
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_struct_asym_gen.asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
save_
#
save__pdbx_struct_asym_gen.oper_expression
   _item_description.description  
;              Identifies the operation from category PDBX_STRUCT_OPER_LIST.
;

   #
   _item.name            "_pdbx_struct_asym_gen.oper_expression"
   _item.category_id     pdbx_struct_asym_gen
   _item.mandatory_code  yes
   #
   _item_type.code  operation_expression
   #
   loop_
   _item_examples.case
     (1)    
     (1-2)  
   #
save_
#
save_pdbx_struct_msym_gen
   _category.description     
;              Data items in the PDBX_STRUCT_MSYM_GEN category record details about
               the generation of the minimal asymmetric unit. For instance, this
               category can be used to provide this information for helical and point
               symmetry systems.   The PDBX_STRUCT_MSYM_GEN data items provide the
               specifications of the components that constitute the asymmetric unit
               in terms of cartesian transformations of deposited coordinates.
;

   _category.id              pdbx_struct_msym_gen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_msym_gen.msym_id"  
     "_pdbx_struct_msym_gen.entity_inst_id"  
     "_pdbx_struct_msym_gen.oper_expression"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_struct_msym_gen.msym_id
    _pdbx_struct_msym_gen.entity_inst_id
    _pdbx_struct_msym_gen.oper_expression
      A  A   3
      B  B   4
      C  B   5
;

   #
save_
#
save__pdbx_struct_msym_gen.entity_inst_id
   _item_description.description  
;              This data item is a pointer to _pdbx_struct_entity_inst.id in
               the PDBX_STRUCT_ENTITY_INST category.
;

   #
   _item.name            "_pdbx_struct_msym_gen.entity_inst_id"
   _item.category_id     pdbx_struct_msym_gen
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_msym_gen.entity_inst_id"
   _item_linked.parent_name  "_pdbx_struct_entity_inst.id"
   #
save_
#
save__pdbx_struct_msym_gen.msym_id
   _item_description.description  
;              Uniquely identifies the this structure instance in
               point symmetry unit.
;

   #
   _item.name            "_pdbx_struct_msym_gen.msym_id"
   _item.category_id     pdbx_struct_msym_gen
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_msym_gen.oper_expression
   _item_description.description  
;              Identifies the operation from category PDBX_STRUCT_OPER_LIST.
;

   #
   _item.name            "_pdbx_struct_msym_gen.oper_expression"
   _item.category_id     pdbx_struct_msym_gen
   _item.mandatory_code  yes
   #
   _item_type.code  operation_expression
   #
   loop_
   _item_examples.case
     (1)    
     (1-3)  
   #
save_
#
save_pdbx_struct_legacy_oper_list
   _category.description     
;              Data items in the PDBX_STRUCT_LEGACY_OPER_LIST category describe
               Cartesian rotation and translation operations required to
               generate or transform the coordinates deposited with this entry.

               This category provides a container for matrices used to construct
               icosahedral assemblies in legacy entries.
;

   _category.id              pdbx_struct_legacy_oper_list
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_legacy_oper_list.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_legacy_oper_list.id              2
    _pdbx_struct_legacy_oper_list.matrix[1][1]    0.247
    _pdbx_struct_legacy_oper_list.matrix[1][2]    0.935
    _pdbx_struct_legacy_oper_list.matrix[1][3]    0.256
    _pdbx_struct_legacy_oper_list.matrix[2][1]    0.929
    _pdbx_struct_legacy_oper_list.matrix[2][2]    0.153
    _pdbx_struct_legacy_oper_list.matrix[2][3]    0.337
    _pdbx_struct_legacy_oper_list.matrix[3][1]    0.276
    _pdbx_struct_legacy_oper_list.matrix[3][2]    0.321
    _pdbx_struct_legacy_oper_list.matrix[3][3]   -0.906
    _pdbx_struct_legacy_oper_list.vector[1]      -8.253
    _pdbx_struct_legacy_oper_list.vector[2]     -11.743
    _pdbx_struct_legacy_oper_list.vector[3]      -1.782
;

   #
save_
#
save__pdbx_struct_legacy_oper_list.id
   _item_description.description  
;              This integer value must uniquely identify a
               record in the PDBX_STRUCT_LEGACY_OPER_LIST list.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.id"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_legacy_oper_list.name
   _item_description.description  "              A descriptive name for the transformation operation."
   #
   _item.name            "_pdbx_struct_legacy_oper_list.name"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "identity matrix"  
     "two-fold rotation"  
   #
save_
#
save__pdbx_struct_legacy_oper_list.matrix[1][1]
   _item_description.description  
;              The [1][1] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.matrix[1][1]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.matrix[1][2]
   _item_description.description  
;              The [1][2] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.matrix[1][2]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.matrix[1][3]
   _item_description.description  
;              The [1][3] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.matrix[1][3]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.matrix[2][1]
   _item_description.description  
;              The [2][1] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.matrix[2][1]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.matrix[2][2]
   _item_description.description  
;              The [2][2] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.matrix[2][2]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.matrix[2][3]
   _item_description.description  
;              The [2][3] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.matrix[2][3]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.matrix[3][1]
   _item_description.description  
;              The [3][1] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.matrix[3][1]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.matrix[3][2]
   _item_description.description  
;              The [3][2] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.matrix[3][2]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.matrix[3][3]
   _item_description.description  
;              The [3][3] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.matrix[3][3]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.vector[1]
   _item_description.description  
;              The [1] element of the three-element vector component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.vector[1]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.vector[2]
   _item_description.description  
;              The [2] element of the three-element vector component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.vector[2]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_legacy_oper_list.vector[3]
   _item_description.description  
;              The [3] element of the three-element vector component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_legacy_oper_list.vector[3]"
   _item.category_id     pdbx_struct_legacy_oper_list
   _item.mandatory_code  no
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save_pdbx_chem_comp_atom_feature
   _category.description     
;              Data items in the PDBX_CHEM_COMP_ATOM_FEATURE category provide
               a selected list of atom level features for the chemical component.
;

   _category.id              pdbx_chem_comp_atom_feature
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_atom_feature.comp_id"  
     "_pdbx_chem_comp_atom_feature.atom_id"  
     "_pdbx_chem_comp_atom_feature.feature_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_atom_feature.comp_id
    _pdbx_chem_comp_atom_feature.atom_id
    _pdbx_chem_comp_atom_feature.feature_type
    'LYS'  'N'  NT
    'LYS'  'C'  CT
    'LYS'  'CA' CPA
;

   #
save_
#
save__pdbx_chem_comp_atom_feature.comp_id
   _item_description.description  
;              This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_chem_comp_atom_feature.comp_id"
   _item.category_id     pdbx_chem_comp_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_feature.comp_id"
   _item_linked.parent_name  "_chem_comp_atom.comp_id"
   #
save_
#
save__pdbx_chem_comp_atom_feature.atom_id
   _item_description.description  "              The identifier for the target atom to which the feature is assigned."
   #
   _item.name            "_pdbx_chem_comp_atom_feature.atom_id"
   _item.category_id     pdbx_chem_comp_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_feature.atom_id"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_chem_comp_atom_feature.feature_type
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_chem_comp_atom_feature.feature_type"
   _item.category_id     pdbx_chem_comp_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     CT   "C-terminal peptide linking atom"  
     NT   "N-terminal peptide linking atom"  
     5PT  "5-prime nucleotide linking atom"  
     3PT  "3-prime nucleotide linking atom"  
     CPA  "Central atom in protein polymer"  
     CNA  "Central atom in nucleic acid polymer"  
   #
save_
#
save_pdbx_reference_molecule_family
   _category.description     
;              Data items in the PDBX_REFERENCE_MOLECULE_FAMILY category identify
               entity families.
;

   _category.id              pdbx_reference_molecule_family
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_reference_molecule_family.family_prd_id"
   #
   loop_
   _category_group.id
     inclusive_group               
     pdbx_group                    
     bird_family_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
 _pdbx_reference_molecule_family.family_prd_id   FAM_000001
 _pdbx_reference_molecule_family.name           "ACTINOMYCIN"
;

   #
save_
#
save__pdbx_reference_molecule_family.family_prd_id
   _item_description.description  
;              The value of _pdbx_reference_entity.family_prd_id must uniquely identify a record in the
               PDBX_REFERENCE_MOLECULE_FAMILY list.

               By convention this ID uniquely identifies the reference family in
               in the PDB reference dictionary.

               The ID has the template form FAM_dddddd (e.g. FAM_000001)
;

   #
   _item.name            "_pdbx_reference_molecule_family.family_prd_id"
   _item.category_id     pdbx_reference_molecule_family
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_reference_molecule_family.name
   _item_description.description  "              The entity family name."
   #
   _item.name            "_pdbx_reference_molecule_family.name"
   _item.category_id     pdbx_reference_molecule_family
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     actinomycin  
     "adriamycin "  
   #
save_
#
save__pdbx_reference_molecule_family.release_status
   _item_description.description  "              Assigns the current PDB release status for this family."
   #
   _item.name            "_pdbx_reference_molecule_family.release_status"
   _item.category_id     pdbx_reference_molecule_family
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     REL   
     HOLD  
     OBS   
     WAIT  
   #
save_
#
save__pdbx_reference_molecule_family.replaces
   _item_description.description  
;              Assigns the identifier for the family which have been replaced by this family.
               Multiple family identifier codes should be separated by commas.
;

   #
   _item.name            "_pdbx_reference_molecule_family.replaces"
   _item.category_id     pdbx_reference_molecule_family
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
save_
#
save__pdbx_reference_molecule_family.replaced_by
   _item_description.description  "     Assigns the identifier of the family that has replaced this component."
   #
   _item.name            "_pdbx_reference_molecule_family.replaced_by"
   _item.category_id     pdbx_reference_molecule_family
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
save_
#
save_pdbx_reference_molecule_list
   _category.description     
;              Data items in the PDBX_REFERENCE_MOLECULE_LIST category record
	       reference information about small polymer molecules.
;

   _category.id              pdbx_reference_molecule_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_molecule_list.family_prd_id"  
     "_pdbx_reference_molecule_list.prd_id"  
   #
   loop_
   _category_group.id
     inclusive_group               
     pdbx_group                    
     bird_family_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
loop_
_pdbx_reference_molecule_list.family_prd_id
_pdbx_reference_molecule_list.prd_id
FAM_000001  PRD_000001
FAM_000001  PRD_000002
FAM_000001  PRD_000003
FAM_000001  PRD_000004
FAM_000001  PRD_000005
FAM_000001  PRD_000006
FAM_000001  PRD_000007
FAM_000001  PRD_000008
FAM_000001  PRD_000009
FAM_000001  PRD_000010
FAM_000001  PRD_000011
;

   #
save_
#
save__pdbx_reference_molecule_list.prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_list.prd_id is the unique identifier
               for the reference molecule in this family.

               By convention this ID uniquely identifies the reference molecule in
               in the PDB reference dictionary.

               The ID has the template form PRD_dddddd (e.g. PRD_000001)
;

   #
   _item.name            "_pdbx_reference_molecule_list.prd_id"
   _item.category_id     pdbx_reference_molecule_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_reference_molecule_list.family_prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_list.family_prd_id is a reference to
               _pdbx_reference_molecule_family.family_prd_id' in category PDBX_REFERENCE_MOLECULE_FAMILY.
;

   #
   _item.name            "_pdbx_reference_molecule_list.family_prd_id"
   _item.category_id     pdbx_reference_molecule_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_list.family_prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule_family.family_prd_id"
   #
save_
#
save_pdbx_reference_molecule
   _category.description     
;              Data items in the PDBX_REFERENCE_MOLECULE category record
	       reference information about small polymer molecules.
;

   _category.id              pdbx_reference_molecule
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_reference_molecule.prd_id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
loop_
_pdbx_reference_molecule.prd_id
_pdbx_reference_molecule.name
_pdbx_reference_molecule.type
_pdbx_reference_molecule.class
_pdbx_reference_molecule.formula
_pdbx_reference_molecule.formula_weight
 PRD_000001  "Actinomycin D" "Antitumor Antibiotic"  "polypeptide antibiotic" "C62 H86 N12 O16" 1255.5
 PRD_000002  "Actinomycin C" "Antitumor Antibiotic" "polypeptide antibiotic" ? ?
 PRD_000003  "Actinomycin C2" "Antitumor Antibiotic" "polypeptide antibiotic" "C63 H88 N12 O16" 1269.5
 PRD_000004  "Actinomycin C3" "Antitumor Antibiotic" "polypeptide antibiotic" "C64 H90 N12 O16" 1283.5
 PRD_000005  "Actinomycin X0 beta" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H86 N12 O17" 1271.5
 PRD_000006  "8-Fluoro-Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H85 F N12 O16" 1273.49
 PRD_000007  "Actinomycin X2" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H84 N12 O17" 1269.4
 PRD_000008  "Actinomycin Z1" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H84 N12 O19" 1301.5
 PRD_000009  "Actinomycin Z3" "Antitumor Antibiotic" "polypeptide antibiotic"   "C62 H83 Cl N12 O18"  1319.845
 PRD_000010  "7-AminoActinomycin" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H87 N13 O16" 1270.43
 PRD_000011  "N8-Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" "C61 H85 N13 O16" 1256.4051
;

   #
save_
#
save__pdbx_reference_molecule.prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule.prd_id is the unique identifier
               for the reference molecule in this family.

               By convention this ID uniquely identifies the reference molecule in
               in the PDB reference dictionary.

               The ID has the template form PRD_dddddd (e.g. PRD_000001)
;

   #
   _item.name            "_pdbx_reference_molecule.prd_id"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_reference_molecule.formula_weight
   _item_description.description  "              Formula mass in daltons of the entity."
   #
   _item.name            "_pdbx_reference_molecule.formula_weight"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_reference_molecule.formula
   _item_description.description  
;              The formula for the reference entity. Formulae are written
               according to the rules:

               1. Only recognised element symbols may be used.

               2. Each element symbol is followed by a 'count' number. A count
                  of '1' may be omitted.

               3. A space or parenthesis must separate each element symbol and
                  its count, but in general parentheses are not used.

               4. The order of elements depends on whether or not carbon is
                  present. If carbon is present, the order should be: C, then
                  H, then the other elements in alphabetical order of their
                  symbol. If carbon is not present, the elements are listed
                  purely in alphabetic order of their symbol. This is the
                  'Hill' system used by Chemical Abstracts.
;

   #
   _item.name            "_pdbx_reference_molecule.formula"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "C18 H19 N7 O8 S"
   #
save_
#
save__pdbx_reference_molecule.type
   _item_description.description  "              Defines the structural classification of the entity."
   #
   _item.name            "_pdbx_reference_molecule.type"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     "Amino acid"  
     Aminoglycoside  
     Anthracycline  
     Anthraquinone  
     Ansamycin  
     Chalkophore  
     Chromophore  
     Glycopeptide  
     "Cyclic depsipeptide"  
     "Cyclic lipopeptide"  
     "Cyclic peptide"  
     Heterocyclic  
     "Imino sugar"  
     "Keto acid"  
     Lipoglycopeptide  
     Lipopeptide  
     Macrolide  
     Non-polymer  
     Nucleoside  
     Oligopeptide  
     Oligosaccharide  
     Peptaibol  
     Peptide-like  
     Polycyclic  
     Polypeptide  
     Polysaccharide  
     Quinolone  
     Thiolactone  
     Thiopeptide  
     Siderophore  
     Unknown  
     "Chalkophore, Polypeptide"  
   #
   loop_
   _item_examples.case
     Peptide-like  
     Macrolide     
   #
save_
#
save__pdbx_reference_molecule.type_evidence_code
   _item_description.description  "              Evidence for the assignment of _pdbx_reference_molecule.type"
   #
   _item.name            "_pdbx_reference_molecule.type_evidence_code"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_molecule.class
   _item_description.description  "              Broadly defines the function of the entity."
   #
   _item.name            "_pdbx_reference_molecule.class"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     Antagonist  
     Antibiotic  
     Anticancer  
     Anticoagulant  
     Antifungal  
     Antigen  
     Antiinflammatory  
     Antimicrobial  
     Antineoplastic  
     Antiparasitic  
     Antiretroviral  
     Anthelmintic  
     Antithrombotic  
     Antitumor  
     Antiviral  
     "CASPASE inhibitor"  
     "Chaperone binding"  
     "Enzyme inhibitor"  
     "Drug delivery"  
     "Glycan component"  
     "Growth factor"  
     Immunosuppressant  
     Inducer  
     Inhibitor  
     Lantibiotic  
     Metabolism  
     "Metal transport"  
     Nutrient  
     Oxidation-reduction  
     "Protein binding"  
     Receptor  
     "Substrate analog"  
     "Synthetic opioid"  
     "Thrombin inhibitor"  
     "Transition state mimetic"  
     "Transport activator"  
     "Trypsin inhibitor"  
     Toxin  
     Unknown  
     "Water retention"  
     "Anticoagulant, Antithrombotic"  
     "Antibiotic, Antimicrobial"  
     "Antibiotic, Anthelmintic"  
     "Antibiotic, Antineoplastic"  
     "Antimicrobial, Antiretroviral"  
     "Antimicrobial, Antitumor"  
     "Antimicrobial, Antiparasitic, Antibiotic"  
     "Thrombin inhibitor, Trypsin inhibitor"  
   #
save_
#
save__pdbx_reference_molecule.class_evidence_code
   _item_description.description  "              Evidence for the assignment of _pdbx_reference_molecule.class"
   #
   _item.name            "_pdbx_reference_molecule.class_evidence_code"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_molecule.name
   _item_description.description  "              A name of the entity."
   #
   _item.name            "_pdbx_reference_molecule.name"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  thiostrepton
   #
save_
#
save__pdbx_reference_molecule.represent_as
   _item_description.description  "              Defines how this entity is represented in PDB data files."
   #
   _item.name            "_pdbx_reference_molecule.represent_as"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     polymer  
     "single molecule"  
     branched  
   #
save_
#
save__pdbx_reference_molecule.chem_comp_id
   _item_description.description  
;              For entities represented as single molecules, the identifier
               corresponding to the chemical definition for the molecule.
;

   #
   _item.name            "_pdbx_reference_molecule.chem_comp_id"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     0Z3  
     CD9  
   #
save_
#
save__pdbx_reference_molecule.compound_details
   _item_description.description  "              Special details about this molecule."
   #
   _item.name            "_pdbx_reference_molecule.compound_details"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_molecule.description
   _item_description.description  "              Description of this molecule."
   #
   _item.name            "_pdbx_reference_molecule.description"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_molecule.representative_PDB_id_code
   _item_description.description  "              The PDB accession code for the entry containing a representative example of this molecule."
   #
   _item.name            "_pdbx_reference_molecule.representative_PDB_id_code"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_reference_molecule.release_status
   _item_description.description  "              Defines the current PDB release status for this molecule definition."
   #
   _item.name            "_pdbx_reference_molecule.release_status"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     REL   
     HOLD  
     OBS   
     WAIT  
   #
save_
#
save__pdbx_reference_molecule.replaces
   _item_description.description  
;              Assigns the identifier for the reference molecule which have been replaced
               by this reference molecule.
               Multiple molecule identifier codes should be separated by commas.
;

   #
   _item.name            "_pdbx_reference_molecule.replaces"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
save_
#
save__pdbx_reference_molecule.replaced_by
   _item_description.description  "     Assigns the identifier of the reference molecule that has replaced this molecule."
   #
   _item.name            "_pdbx_reference_molecule.replaced_by"
   _item.category_id     pdbx_reference_molecule
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
save_
#
save_pdbx_reference_entity_list
   _category.description     
;              Data items in the PDBX_REFERENCE_ENTITY_LIST category record
	       the list of entities within each reference molecule.
;

   _category.id              pdbx_reference_entity_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_entity_list.prd_id"  
     "_pdbx_reference_entity_list.ref_entity_id"  
     "_pdbx_reference_entity_list.component_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1
;

   _category_examples.case    
;
loop_
_pdbx_reference_entity_list.prd_id
_pdbx_reference_entity_list.ref_entity_id
_pdbx_reference_entity_list.component_id
_pdbx_reference_entity_list.type
_pdbx_reference_entity_list.details
PRD_000001 1 1 'polymer'     "PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 8"
PRD_000001 2 2 'non-polymer' "QUINALDIC ACID CHROMOPHORE"
PRD_000001 3 3 'non-polymer' "QUINALDIC ACID CHROMOPHORE"
;

   #
save_
#
save__pdbx_reference_entity_list.prd_id
   _item_description.description  
;    The value of _pdbx_reference_entity_list.prd_id is a reference
     _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category.
;

   #
   _item.name            "_pdbx_reference_entity_list.prd_id"
   _item.category_id     pdbx_reference_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_list.prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule.prd_id"
   #
save_
#
save__pdbx_reference_entity_list.ref_entity_id
   _item_description.description  
;   The value of _pdbx_reference_entity_list.ref_entity_id is a unique identifier
    the a constituent entity within this reference molecule.
;

   #
   _item.name            "_pdbx_reference_entity_list.ref_entity_id"
   _item.category_id     pdbx_reference_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_reference_entity_list.type
   _item_description.description  "              Defines the polymer characteristic of the entity."
   #
   _item.name            "_pdbx_reference_entity_list.type"
   _item.category_id     pdbx_reference_entity_list
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_examples.case
     polymer      
     non-polymer  
     branched     
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     polymer       .  
     polymer-like  .  
     non-polymer   .  
     branched      .  
   #
save_
#
save__pdbx_reference_entity_list.details
   _item_description.description  "              Additional details about this entity."
   #
   _item.name            "_pdbx_reference_entity_list.details"
   _item.category_id     pdbx_reference_entity_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_list.component_id
   _item_description.description  "              The component number of this entity within the molecule."
   #
   _item.name            "_pdbx_reference_entity_list.component_id"
   _item.category_id     pdbx_reference_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save_pdbx_reference_entity_nonpoly
   _category.description     
;              Data items in the PDBX_REFERENCE_ENTITY_NONPOLY category record
	       the list of entities within each reference molecule.
;

   _category.id              pdbx_reference_entity_nonpoly
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_entity_nonpoly.prd_id"  
     "_pdbx_reference_entity_nonpoly.ref_entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1
;

   _category_examples.case    
;
loop_
_pdbx_reference_entity_nonpoly.prd_id
_pdbx_reference_entity_nonpoly.ref_entity_id
_pdbx_reference_entity_nonpoly.name
_pdbx_reference_entity_nonpoly.chem_comp_id
PRD_000004 2  "2-CARBOXYQUINOXALINE"  QUI
;

   #
save_
#
save__pdbx_reference_entity_nonpoly.prd_id
   _item_description.description  
;    The value of _pdbx_reference_entity_nonpoly.prd_id is a reference
     _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_nonpoly.prd_id"
   _item.category_id     pdbx_reference_entity_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_nonpoly.prd_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.prd_id"
   #
save_
#
save__pdbx_reference_entity_nonpoly.ref_entity_id
   _item_description.description  
;   The value of _pdbx_reference_entity_nonpoly.ref_entity_id is a reference
    to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_nonpoly.ref_entity_id"
   _item.category_id     pdbx_reference_entity_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_nonpoly.ref_entity_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.ref_entity_id"
   #
save_
#
save__pdbx_reference_entity_nonpoly.details
   _item_description.description  "              Additional details about this entity."
   #
   _item.name            "_pdbx_reference_entity_nonpoly.details"
   _item.category_id     pdbx_reference_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_nonpoly.name
   _item_description.description  "              A name of the non-polymer entity."
   #
   _item.name            "_pdbx_reference_entity_nonpoly.name"
   _item.category_id     pdbx_reference_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  2-CARBOXYQUINOXALINE
   #
save_
#
save__pdbx_reference_entity_nonpoly.chem_comp_id
   _item_description.description  
;              For non-polymer entities, the identifier corresponding
               to the chemical definition for the molecule.
;

   #
   _item.name            "_pdbx_reference_entity_nonpoly.chem_comp_id"
   _item.category_id     pdbx_reference_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     0Z3  
     CD9  
   #
save_
#
save_pdbx_reference_entity_link
   _category.description     
;              Data items in the PDBX_REFERENCE_ENTITY_LINK category give details about
               the linkages between entities within reference molecules.
;

   _category.id              pdbx_reference_entity_link
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_entity_link.prd_id"  
     "_pdbx_reference_entity_link.link_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 - quinoxaline
;

   _category_examples.case    
;
loop_
_pdbx_reference_entity_link.prd_id
_pdbx_reference_entity_link.link_id
_pdbx_reference_entity_link.link_class
_pdbx_reference_entity_link.ref_entity_id_1
_pdbx_reference_entity_link.entity_seq_num_1
_pdbx_reference_entity_link.comp_id_1
_pdbx_reference_entity_link.atom_id_1
_pdbx_reference_entity_link.ref_entity_id_2
_pdbx_reference_entity_link.entity_seq_num_2
_pdbx_reference_entity_link.comp_id_2
_pdbx_reference_entity_link.atom_id_2
_pdbx_reference_entity_link.value_order
_pdbx_reference_entity_link.component_1
_pdbx_reference_entity_link.component_2
 PRD_000001 1 PN 1 1 DSN N  2 . QUI C  'single' 1 2
 PRD_000001 2 PN 1 5 DSN N  3 . QUI C  'single' 1 3
;

   #
save_
#
save__pdbx_reference_entity_link.link_id
   _item_description.description  
;              The value of _pdbx_reference_entity_link.link_id uniquely identifies
               linkages between entities with a molecule.
;

   #
   _item.name            "_pdbx_reference_entity_link.link_id"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_entity_link.prd_id
   _item_description.description  
;    The value of _pdbx_reference_entity_link.prd_id is a reference
     _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_link.prd_id"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_link.prd_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.prd_id"
   #
save_
#
save__pdbx_reference_entity_link.details
   _item_description.description  
;              A description of special aspects of a linkage between
               chemical components in the structure.
;

   #
   _item.name            "_pdbx_reference_entity_link.details"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_link.ref_entity_id_1
   _item_description.description  
;              The reference entity id of the first of the two entities joined by the
               linkage.

               This data item is a pointer to _pdbx_reference_entity_list.ref_entity_id
               in the PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_link.ref_entity_id_1"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_link.ref_entity_id_1"
   _item_linked.parent_name  "_pdbx_reference_entity_list.ref_entity_id"
   #
save_
#
save__pdbx_reference_entity_link.ref_entity_id_2
   _item_description.description  
;              The reference entity id of the second of the two entities joined by the
               linkage.

               This data item is a pointer to _pdbx_reference_entity_list.ref_entity_id
               in the PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_link.ref_entity_id_2"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_link.ref_entity_id_2"
   _item_linked.parent_name  "_pdbx_reference_entity_list.ref_entity_id"
   #
save_
#
save__pdbx_reference_entity_link.entity_seq_num_1
   _item_description.description  
;              For a polymer entity, the sequence number in the first of
               the two entities containing the linkage.

               This data item is a pointer to _pdbx_reference_entity_poly_seq.num
               in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_reference_entity_link.entity_seq_num_1"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_entity_link.entity_seq_num_1"
   _item_linked.parent_name  "_pdbx_reference_entity_poly_seq.num"
   #
save_
#
save__pdbx_reference_entity_link.entity_seq_num_2
   _item_description.description  
;              For a polymer entity, the sequence number in the second of
               the two entities containing the linkage.

               This data item is a pointer to _pdbx_reference_entity_poly_seq.num
               in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_reference_entity_link.entity_seq_num_2"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_entity_link.entity_seq_num_2"
   _item_linked.parent_name  "_pdbx_reference_entity_poly_seq.num"
   #
save_
#
save__pdbx_reference_entity_link.comp_id_1
   _item_description.description  
;              The component identifier in the first of the two entities containing the linkage.

               For polymer entities, this data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id
               in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.

               For non-polymer entities, this data item is a pointer to
               _pdbx_reference_entity_nonpoly.chem_comp_id in the
               PDBX_REFERENCE_ENTITY_NONPOLY category.
;

   #
   _item.name            "_pdbx_reference_entity_link.comp_id_1"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_link.comp_id_2
   _item_description.description  
;              The component identifier in the second of the two entities containing the linkage.

               For polymer entities, this data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id
               in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.

               For non-polymer entities, this data item is a pointer to
               _pdbx_reference_entity_nonpoly.chem_comp_id in the
               PDBX_REFERENCE_ENTITY_NONPOLY category.
;

   #
   _item.name            "_pdbx_reference_entity_link.comp_id_2"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_link.atom_id_1
   _item_description.description  
;              The atom identifier/name in the first of the two entities containing the linkage.
;

   #
   _item.name            "_pdbx_reference_entity_link.atom_id_1"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_reference_entity_link.atom_id_2
   _item_description.description  
;              The atom identifier/name in the second of the two entities containing the linkage.
;

   #
   _item.name            "_pdbx_reference_entity_link.atom_id_2"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_link.value_order
   _item_description.description  "              The bond order target for the chemical linkage."
   #
   _item.name            "_pdbx_reference_entity_link.value_order"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalised double bond"  
     pi    "pi bond"  
   #
save_
#
save__pdbx_reference_entity_link.component_1
   _item_description.description  
;              The entity component identifier for the first of two entities containing the linkage.
;

   #
   _item.name            "_pdbx_reference_entity_link.component_1"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_entity_link.component_1"
   _item_linked.parent_name  "_pdbx_reference_entity_list.component_id"
   #
save_
#
save__pdbx_reference_entity_link.component_2
   _item_description.description  
;              The entity component identifier for the second of two entities containing the linkage.
;

   #
   _item.name            "_pdbx_reference_entity_link.component_2"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_entity_link.component_2"
   _item_linked.parent_name  "_pdbx_reference_entity_list.component_id"
   #
save_
#
save__pdbx_reference_entity_link.nonpoly_res_num_1
   _item_description.description  
;              The residue number for the first of two entities containing the linkage.
;

   #
   _item.name            "_pdbx_reference_entity_link.nonpoly_res_num_1"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_link.nonpoly_res_num_2
   _item_description.description  
;              The residue number for the second of two entities containing the linkage.
;

   #
   _item.name            "_pdbx_reference_entity_link.nonpoly_res_num_2"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_link.link_class
   _item_description.description  "              A code indicating the entity types involved in the linkage."
   #
   _item.name            "_pdbx_reference_entity_link.link_class"
   _item.category_id     pdbx_reference_entity_link
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PP  "polymer polymer"  
     PN  "polymer non-polymer"  
     NP  "non-polymer polymer"  
     NN  "non-polymer non-polymer"  
   #
save_
#
save_pdbx_reference_entity_poly_link
   _category.description     
;              Data items in the PDBX_REFERENCE_ENTITY_POLY_LINK category give details about
               polymer linkages including both standard and non-standard linkages between
               polymer componnents.
;

   _category.id              pdbx_reference_entity_poly_link
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_entity_poly_link.prd_id"  
     "_pdbx_reference_entity_poly_link.ref_entity_id"  
     "_pdbx_reference_entity_poly_link.link_id"  
     "_pdbx_reference_entity_poly_link.component_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
loop_
_pdbx_reference_entity_poly_link.prd_id
_pdbx_reference_entity_poly_link.ref_entity_id
_pdbx_reference_entity_poly_link.component_id
_pdbx_reference_entity_poly_link.link_id
_pdbx_reference_entity_poly_link.entity_seq_num_1
_pdbx_reference_entity_poly_link.comp_id_1
_pdbx_reference_entity_poly_link.atom_id_1
_pdbx_reference_entity_poly_link.entity_seq_num_2
_pdbx_reference_entity_poly_link.comp_id_2
_pdbx_reference_entity_poly_link.atom_id_2
_pdbx_reference_entity_poly_link.value_order
PRD_000001 1 1 1 1 DSN C 2 ALA N  'single'
PRD_000001 1 1 2 2 ALA C 3 N2C N  'single'
PRD_000001 1 1 3 2 ALA C 3 N2C N  'single'
PRD_000001 1 1 4 2 ALA C 3 NCY N  'single'
PRD_000001 1 1 5 3 N2C C 4 MVA N  'single'
PRD_000001 1 1 6 3 NCY C 4 MVA N  'single'
PRD_000001 1 1 7 4 MVA C 5 DSN OG 'single'
PRD_000001 1 1 8 5 DSN C 6 ALA N  'single'
PRD_000001 1 1 8 6 ALA C 7 NCY N  'single'
PRD_000001 1 1 9 6 ALA C 7 N2C N  'single'
PRD_000001 1 1 8 7 NCY C 8 MVA N  'single'
PRD_000001 1 1 9 7 N2C C 8 MVZ N  'single'
# ....
;

   #
save_
#
save__pdbx_reference_entity_poly_link.link_id
   _item_description.description  
;     The value of _pdbx_reference_entity_poly_link.link_id uniquely identifies
      a linkage within a polymer entity.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.link_id"
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_entity_poly_link.prd_id
   _item_description.description  
;    The value of _pdbx_reference_entity_poly_link.prd_id is a reference
     _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_POLY category.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.prd_id"
   _item.category_id     pdbx_reference_entity_poly_link
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly_link.prd_id"
   _item_linked.parent_name  "_pdbx_reference_entity_poly.prd_id"
   #
save_
#
save__pdbx_reference_entity_poly_link.details
   _item_description.description  "              A description of special aspects of this linkage."
   #
   _item.name            "_pdbx_reference_entity_poly_link.details"
   _item.category_id     pdbx_reference_entity_poly_link
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_poly_link.ref_entity_id
   _item_description.description  
;              The reference entity id of the polymer entity containing the linkage.

               This data item is a pointer to _pdbx_reference_entity_poly.ref_entity_id
               in the PDBX_REFERENCE_ENTITY_POLY category.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.ref_entity_id"
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly_link.ref_entity_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.ref_entity_id"
   #
save_
#
save__pdbx_reference_entity_poly_link.component_id
   _item_description.description  
;              The entity component identifier entity containing the linkage.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.component_id"
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly_link.component_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.component_id"
   #
save_
#
save__pdbx_reference_entity_poly_link.entity_seq_num_1
   _item_description.description  
;              For a polymer entity, the sequence number in the first of
               the two components making the linkage.

               This data item is a pointer to _pdbx_reference_entity_poly_seq.num
               in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.entity_seq_num_1"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly_link.entity_seq_num_1"
   _item_linked.parent_name  "_pdbx_reference_entity_poly_seq.num"
   #
save_
#
save__pdbx_reference_entity_poly_link.entity_seq_num_2
   _item_description.description  
;              For a polymer entity, the sequence number in the second of
               the two components making the linkage.

               This data item is a pointer to _pdbx_reference_entity_poly_seq.num
               in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.entity_seq_num_2"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly_link.entity_seq_num_2"
   _item_linked.parent_name  "_pdbx_reference_entity_poly_seq.num"
   #
save_
#
save__pdbx_reference_entity_poly_link.comp_id_1
   _item_description.description  
;              The component identifier in the first of the two components making the
               linkage.

               This data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id
               in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.comp_id_1"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly_link.comp_id_1"
   _item_linked.parent_name  "_pdbx_reference_entity_poly_seq.mon_id"
   #
save_
#
save__pdbx_reference_entity_poly_link.comp_id_2
   _item_description.description  
;              The component identifier in the second of the two components making the
               linkage.

               This data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id
               in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.comp_id_2"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly_link.comp_id_2"
   _item_linked.parent_name  "_pdbx_reference_entity_poly_seq.mon_id"
   #
save_
#
save__pdbx_reference_entity_poly_link.atom_id_1
   _item_description.description  
;              The atom identifier/name in the first of the two components making
               the linkage.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.atom_id_1"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_reference_entity_poly_link.atom_id_2
   _item_description.description  
;              The atom identifier/name in the second of the two components making
               the linkage.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.atom_id_2"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_poly_link.insert_code_1
   _item_description.description  
;              The residue insertion code for the first of the two components making
               the non-standard linkage.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.insert_code_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_poly_link.insert_code_2
   _item_description.description  
;              The residue insertion code for the second of the two components making
               the non-standard linkage.
;

   #
   _item.name            "_pdbx_reference_entity_poly_link.insert_code_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_poly_link.value_order
   _item_description.description  "              The bond order target for the non-standard linkage."
   #
   _item.name            "_pdbx_reference_entity_poly_link.value_order"
   _item.category_id     pdbx_reference_entity_poly_link
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalised double bond"  
     pi    "pi bond"  
   #
save_
#
save_pdbx_reference_entity_poly
   _category.description     
;              Data items in the PDBX_REFERENCE_ENTITY_POLY category record details about
               the polymer, such as the type of the polymer, the number of
               monomers and whether it has nonstandard features.
;

   _category.id              pdbx_reference_entity_poly
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_entity_poly.prd_id"  
     "_pdbx_reference_entity_poly.ref_entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
 loop_
 _pdbx_reference_entity_poly.prd_id
 _pdbx_reference_entity_poly.ref_entity_id
 _pdbx_reference_entity_poly.type
 _pdbx_reference_entity_poly.db_code
 _pdbx_reference_entity_poly.db_name
 PRD_000001 1 "peptide-like"  NOR00228 Norine
 PRD_000006 2 "peptide-like"  ? "Semi-synthetic"
 PRD_000007 3 "peptide-like"  NOR00232 Norine
 PRD_000009 4 "peptide-like"  NOR00237 Norine
 PRD_000010 5 "peptide-like"  ? "Semi-synthetic"
 PRD_000011 6 "peptide-like"  ? "Semi-synthetic"
;

   #
save_
#
save__pdbx_reference_entity_poly.prd_id
   _item_description.description  
;              The value of _pdbx_reference_entity_poly.prd_id is a reference
	       _pdbx_reference_entity_list.prd_id in the  PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_poly.prd_id"
   _item.category_id     pdbx_reference_entity_poly
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly.prd_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.prd_id"
   #
save_
#
save__pdbx_reference_entity_poly.ref_entity_id
   _item_description.description  
;   The value of _pdbx_reference_entity_poly.ref_entity_id is a reference
    to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_poly.ref_entity_id"
   _item.category_id     pdbx_reference_entity_poly
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly.ref_entity_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.ref_entity_id"
   #
save_
#
save__pdbx_reference_entity_poly.type
   _item_description.description  "              The type of the polymer."
   #
   _item.name            "_pdbx_reference_entity_poly.type"
   _item.category_id     pdbx_reference_entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  peptide-like
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     peptide-like         "Where the majority of residue linkages are peptide bonds"  
     nucleic-acid-like    "Where the majority of residue linkages are nucleotide sugar phosphate bonds"  
     polysaccharide-like  "Where the majority of residue linkages are sugar to sugar bonds"  
     oligosaccharide      "Where the majority of residue linkages are sugar to sugar bonds"  
   #
save_
#
save__pdbx_reference_entity_poly.db_code
   _item_description.description  "              The database code for this source information"
   #
   _item.name            "_pdbx_reference_entity_poly.db_code"
   _item.category_id     pdbx_reference_entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_poly.db_name
   _item_description.description  "              The database name for this source information"
   #
   _item.name            "_pdbx_reference_entity_poly.db_name"
   _item.category_id     pdbx_reference_entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_reference_entity_poly_seq
   _category.description     
;              Data items in the PDBX_REFERENCE_ENTITY_POLY_SEQ category specify the sequence
               of monomers in a polymer.
;

   _category.id              pdbx_reference_entity_poly_seq
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_entity_poly_seq.prd_id"  
     "_pdbx_reference_entity_poly_seq.ref_entity_id"  
     "_pdbx_reference_entity_poly_seq.num"  
     "_pdbx_reference_entity_poly_seq.mon_id"  
     "_pdbx_reference_entity_poly_seq.hetero"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
 loop_
 _pdbx_reference_entity_poly_seq.prd_id
 _pdbx_reference_entity_poly_seq.ref_entity_id
 _pdbx_reference_entity_poly_seq.num
 _pdbx_reference_entity_poly_seq.parent_mon_id
 _pdbx_reference_entity_poly_seq.mon_id
 _pdbx_reference_entity_poly_seq.observed
 _pdbx_reference_entity_poly_seq.hetero
 PRD_000001 1   1 THR THR Y  N
 PRD_000001 1   2 VAL DVA Y  N
 PRD_000001 1   3 PRO PRO Y  N
 PRD_000001 1   4 GLY SAR Y  N
 PRD_000001 1   5 VAL MVA Y  N
 PRD_000001 1   6 .   PXZ Y  N
 PRD_000001 1   7 THR THR Y  N
 PRD_000001 1   8 VAL DVA Y  N
 PRD_000001 1   9 PRO PRO Y  N
 PRD_000001 1  10 GLY SAR Y  N
 PRD_000001 1  11 VAL MVA Y  N
 #
 # ---- data abbreviated -----
;

   #
save_
#
save__pdbx_reference_entity_poly_seq.prd_id
   _item_description.description  
;              The value of _pdbx_reference_entity_poly_seq.prd_id is a reference
	       _pdbx_reference_entity_poly.prd_id in the  PDBX_REFERENCE_ENTITY_POLY category.
;

   #
   _item.name            "_pdbx_reference_entity_poly_seq.prd_id"
   _item.category_id     pdbx_reference_entity_poly_seq
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly_seq.prd_id"
   _item_linked.parent_name  "_pdbx_reference_entity_poly.prd_id"
   #
save_
#
save__pdbx_reference_entity_poly_seq.ref_entity_id
   _item_description.description  
;   The value of _pdbx_reference_entity_poly_seq.ref_entity_id is a reference
    to _pdbx_reference_entity_poly.ref_entity_id in PDBX_REFERENCE_ENTITY_POLY category.
;

   #
   _item.name            "_pdbx_reference_entity_poly_seq.ref_entity_id"
   _item.category_id     pdbx_reference_entity_poly_seq
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_poly_seq.ref_entity_id"
   _item_linked.parent_name  "_pdbx_reference_entity_poly.ref_entity_id"
   #
save_
#
save__pdbx_reference_entity_poly_seq.mon_id
   _item_description.description  "              This data item is the chemical component identifier of monomer."
   #
   _item.name            "_pdbx_reference_entity_poly_seq.mon_id"
   _item.category_id     pdbx_reference_entity_poly_seq
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_poly_seq.parent_mon_id
   _item_description.description  "              This data item is the chemical component identifier for the parent component corresponding to this monomer."
   #
   _item.name            "_pdbx_reference_entity_poly_seq.parent_mon_id"
   _item.category_id     pdbx_reference_entity_poly_seq
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_entity_poly_seq.num
   _item_description.description  
;              The value of _pdbx_reference_entity_poly_seq.num must uniquely and sequentially
               identify a record in the PDBX_REFERENCE_ENTITY_POLY_SEQ list.

               This value is conforms to author numbering conventions and does not map directly
               to the numbering conventions used for _entity_poly_seq.num.
;

   #
   _item.name            "_pdbx_reference_entity_poly_seq.num"
   _item.category_id     pdbx_reference_entity_poly_seq
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_entity_poly_seq.observed
   _item_description.description  "              A flag to indicate that this monomer is observed in the instance example."
   #
   _item.name            "_pdbx_reference_entity_poly_seq.observed"
   _item.category_id     pdbx_reference_entity_poly_seq
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  Y
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  observed  
     N  "not observed"  
   #
   _item_examples.case  Y
   #
save_
#
save__pdbx_reference_entity_poly_seq.hetero
   _item_description.description  "              A flag to indicate that sequence heterogeneity at this monomer position."
   #
   _item.name            "_pdbx_reference_entity_poly_seq.hetero"
   _item.category_id     pdbx_reference_entity_poly_seq
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "sequence is heterogeneous at this monomer"  
     N  "sequence is not heterogeneous at this monomer"  
   #
   _item_examples.case  N
   #
save_
#
save_pdbx_reference_entity_sequence
   _category.description     "             Additional features associated with the reference entity."
   _category.id              pdbx_reference_entity_sequence
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_entity_sequence.prd_id"  
     "_pdbx_reference_entity_sequence.ref_entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 - Actinomycin
;

   _category_examples.case    
;
#
 loop_
 _pdbx_reference_entity_sequence.prd_id
 _pdbx_reference_entity_sequence.ref_entity_id
 _pdbx_reference_entity_sequence.type
 _pdbx_reference_entity_sequence.NRP_flag
 _pdbx_reference_entity_sequence.one_letter_codes
 PRD_000001 1 peptide-like Y TVPGVXTVPGV
 PRD_000006 2 peptide-like Y TVPGVXTVPGV
 PRD_000007 3 peptide-like Y TVPGVXTVPGV
 PRD_000009 4 peptide-like Y TVPGVXTVPGV
 PRD_000010 5 peptide-like Y TVPGVXTVPGV
 PRD_000011 6 peptide-like Y TVPGVXTVPGV
;

   #
save_
#
save__pdbx_reference_entity_sequence.prd_id
   _item_description.description  
;              The value of _pdbx_reference_entity_sequence.prd_id is a reference
	       _pdbx_reference_entity_list.prd_id in the  PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_sequence.prd_id"
   _item.category_id     pdbx_reference_entity_sequence
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_sequence.prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule.prd_id"
   #
save_
#
save__pdbx_reference_entity_sequence.ref_entity_id
   _item_description.description  
;   The value of _pdbx_reference_entity_sequence.ref_entity_id is a reference
    to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_sequence.ref_entity_id"
   _item.category_id     pdbx_reference_entity_sequence
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_sequence.ref_entity_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.ref_entity_id"
   #
save_
#
save__pdbx_reference_entity_sequence.type
   _item_description.description  "              The monomer type for the sequence."
   #
   _item.name            "_pdbx_reference_entity_sequence.type"
   _item.category_id     pdbx_reference_entity_sequence
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     peptide-like  
     saccharide    
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     peptide-like  .  
     saccharide    .  
   #
save_
#
save__pdbx_reference_entity_sequence.NRP_flag
   _item_description.description  "              A flag to indicate a non-ribosomal entity."
   #
   _item.name            "_pdbx_reference_entity_sequence.NRP_flag"
   _item.category_id     pdbx_reference_entity_sequence
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  non-ribosomal  
     N  ribosomal      
   #
   _item_examples.case  Y
   #
save_
#
save__pdbx_reference_entity_sequence.one_letter_codes
   _item_description.description  "              The one-letter-code sequence for this entity.  Non-standard monomers are represented as 'X'."
   #
   _item.name            "_pdbx_reference_entity_sequence.one_letter_codes"
   _item.category_id     pdbx_reference_entity_sequence
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_reference_entity_src_nat
   _category.description     
;              Data items in the PDBX_REFERENCE_ENTITY_SRC_NAT category record
               details of the source from which the entity was obtained.
;

   _category.id              pdbx_reference_entity_src_nat
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_entity_src_nat.prd_id"  
     "_pdbx_reference_entity_src_nat.ref_entity_id"  
     "_pdbx_reference_entity_src_nat.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 - Actinomycin
;

   _category_examples.case    
;
 loop_
 _pdbx_reference_entity_src_nat.prd_id
 _pdbx_reference_entity_src_nat.ref_entity_id
 _pdbx_reference_entity_src_nat.ordinal
 _pdbx_reference_entity_src_nat.taxid
 _pdbx_reference_entity_src_nat.organism_scientific
 _pdbx_reference_entity_src_nat.source
 _pdbx_reference_entity_src_nat.atcc
 _pdbx_reference_entity_src_nat.db_code
 _pdbx_reference_entity_src_nat.db_name
 PRD_000001 1  1 146923 "Streptomyces parvulus"     KEGG   ? C06770   KEGG
 PRD_000001 1  2   1892 "Streptomyces anulatus"     Norine ? NOR00228 Norine
 PRD_000001 1  3   1890 "Streptomyces antibioticus" Norine ? NOR00228 Norine
 PRD_000001 1  4 146923 "Streptomyces parvulus"     Norine ? NOR00228 Norine
 PRD_000002 2  5   1892 "Streptomyces chrysomallus" Norine ? NOR00228 Norine
 PRD_000003 3  6   1892 "Streptomyces chrysomallus" Norine ? NOR00233 Norine
 PRD_000003 3  7   1931 "Streptomyces sp."          Norine ? NOR00233 Norine
;

   #
save_
#
save__pdbx_reference_entity_src_nat.prd_id
   _item_description.description  
;              The value of _pdbx_reference_entity_src_nat.prd_id is a reference
	       _pdbx_reference_entity_list.prd_id in the  PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_src_nat.prd_id"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_src_nat.prd_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.prd_id"
   #
save_
#
save__pdbx_reference_entity_src_nat.ref_entity_id
   _item_description.description  
;   The value of _pdbx_reference_entity_src_nat.ref_entity_id is a reference
    to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_reference_entity_src_nat.ref_entity_id"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_src_nat.ref_entity_id"
   _item_linked.parent_name  "_pdbx_reference_entity_list.ref_entity_id"
   #
save_
#
save__pdbx_reference_entity_src_nat.ordinal
   _item_description.description  
;              The value of _pdbx_reference_entity_src_nat.ordinal distinguishes
	       source details for this entity.
;

   #
   _item.name            "_pdbx_reference_entity_src_nat.ordinal"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_entity_src_nat.organism_scientific
   _item_description.description  "              The scientific name of the organism from which the entity was isolated."
   #
   _item.name            "_pdbx_reference_entity_src_nat.organism_scientific"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Mus musculus"
   #
save_
#
save__pdbx_reference_entity_src_nat.strain
   _item_description.description  "              The strain of the organism from which the entity was isolated."
   #
   _item.name            "_pdbx_reference_entity_src_nat.strain"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save__pdbx_reference_entity_src_nat.taxid
   _item_description.description  "              The NCBI TaxId of the organism from which the entity was isolated."
   #
   _item.name            "_pdbx_reference_entity_src_nat.taxid"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_src_nat.atcc
   _item_description.description  "              The Americal Tissue Culture Collection code for organism from which the entity was isolated."
   #
   _item.name            "_pdbx_reference_entity_src_nat.atcc"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_src_nat.db_code
   _item_description.description  "              The database code for this source information"
   #
   _item.name            "_pdbx_reference_entity_src_nat.db_code"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_src_nat.db_name
   _item_description.description  "              The database name for this source information"
   #
   _item.name            "_pdbx_reference_entity_src_nat.db_name"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_src_nat.source
   _item_description.description  "              The data source for this information."
   #
   _item.name            "_pdbx_reference_entity_src_nat.source"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_entity_src_nat.source_id
   _item_description.description  "              A identifier within the data source for this information."
   #
   _item.name            "_pdbx_reference_entity_src_nat.source_id"
   _item.category_id     pdbx_reference_entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_reference_molecule_details
   _category.description     
;              Data items in the PDBX_REFERENCE_MOLECULE_DETAILS category records
	       textual details about small polymer molecules.
;

   _category.id              pdbx_reference_molecule_details
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_molecule_details.family_prd_id"  
     "_pdbx_reference_molecule_details.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group               
     pdbx_group                    
     bird_family_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
 loop_
 _pdbx_reference_molecule_details.family_prd_id
 _pdbx_reference_molecule_details.prd_id
 _pdbx_reference_molecule_details.ordinal
 _pdbx_reference_molecule_details.source
 _pdbx_reference_molecule_details.source_id
 _pdbx_reference_molecule_details.text
 FAM_000001 PRD_000001  1 Wikipedia ?
 ; Actinomycin D is primarily used as an investigative tool in cell biology to inhibit transcription. It does this by
   binding DNA at the transcription initiation complex and preventing elongation by RNA polymerase. Because it can bind
   DNA duplexes, it can also interfere with DNA replication, although other chemicals such as hydroxyurea are
   better suited for use in the laboratory as inhibitors of DNA synthesis.
 ;
 FAM_000001 PRD_000001  2 DrugBank ?
 ; A compound composed of a two cyclic peptides attached to a phenoxazine that is derived from streptomyces parvullus. It
   binds to DNA and inhibits RNA synthesis (transcription), with chain elongation more sensitive than initiation,
  termination, or release. As a result of impaired mRNA production, protein synthesis also declines after dactinomycin
  therapy.
 ;
 FAM_000001 PRD_000003  3 DOI "DOI:10.1016/S0960-894X(98)00345-X"
 ; Actinomycin D, C2 and VII, cyclic peptides, inhibit Grb2 SH2 domain association with a phosphotyrosine containing
   peptide derived from the Shc protein (pTyr317). Actinomycins are the first examples of nonphosphorylated
   natural ligands of SH2 domain.
 ;
;

   #
save_
#
save__pdbx_reference_molecule_details.family_prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_details.family_prd_id is a reference to
               _pdbx_reference_molecule_list.family_prd_id' in category PDBX_REFERENCE_MOLECULE_FAMILY.
;

   #
   _item.name            "_pdbx_reference_molecule_details.family_prd_id"
   _item.category_id     pdbx_reference_molecule_details
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_details.family_prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule_list.family_prd_id"
   #
save_
#
save__pdbx_reference_molecule_details.prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_details.prd_id is a reference to
               _pdbx_reference_molecule.prd_id in the  PDBX_REFERENCE_MOLECULE category.
;

   #
   _item.name            "_pdbx_reference_molecule_details.prd_id"
   _item.category_id     pdbx_reference_molecule_details
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_details.prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule.prd_id"
   #
save_
#
save__pdbx_reference_molecule_details.ordinal
   _item_description.description  
;              The value of _pdbx_reference_molecule_details.ordinal is an ordinal that
               distinguishes each descriptive text for this entity.
;

   #
   _item.name            "_pdbx_reference_molecule_details.ordinal"
   _item.category_id     pdbx_reference_molecule_details
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_molecule_details.source
   _item_description.description  "              A data source of this information (e.g. PubMed, Merck Index)"
   #
   _item.name            "_pdbx_reference_molecule_details.source"
   _item.category_id     pdbx_reference_molecule_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_molecule_details.source_id
   _item_description.description  "              A identifier within the data source for this information."
   #
   _item.name            "_pdbx_reference_molecule_details.source_id"
   _item.category_id     pdbx_reference_molecule_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_molecule_details.text
   _item_description.description  "              The text of the description of special aspects of the entity."
   #
   _item.name            "_pdbx_reference_molecule_details.text"
   _item.category_id     pdbx_reference_molecule_details
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_reference_molecule_synonyms
   _category.description     
;              Data items in the PDBX_REFERENCE_MOLECULE_SYNONYMS category records
               synonym names for reference entities.
;

   _category.id              pdbx_reference_molecule_synonyms
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_molecule_synonyms.family_prd_id"  
     "_pdbx_reference_molecule_synonyms.prd_id"  
     "_pdbx_reference_molecule_synonyms.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group               
     pdbx_group                    
     bird_family_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
 loop_
 _pdbx_reference_molecule_synonyms.family_prd_id
 _pdbx_reference_molecule_synonyms.prd_id
 _pdbx_reference_molecule_synonyms.ordinal
 _pdbx_reference_molecule_synonyms.source
 _pdbx_reference_molecule_synonyms.name
 FAM_000001 PRD_000001  1 PDB "ACTINOMYCIN"
 FAM_000001 PRD_000001  2 SciFinder
 ; 3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N,N'-bis(hexadecahydro-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-
 1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-(7CI)
 ;
 FAM_000001 PRD_000001   3 SciFinder "Actinomycin C1 (6CI)"
 FAM_000001 PRD_000001   4 SciFinder "1H-Pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecine, cyclic peptide deriv."
 FAM_000001 PRD_000001   5 SciFinder "3H-Phenoxazine, actinomycin D deriv."
 FAM_000001 PRD_000001   6 SciFinder "Actactinomycin A IV"
 FAM_000001 PRD_000001   7 SciFinder "Actinomycin 7"
;

   #
save_
#
save__pdbx_reference_molecule_synonyms.family_prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_synonyms.family_prd_id is a reference to
               _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST.
;

   #
   _item.name            "_pdbx_reference_molecule_synonyms.family_prd_id"
   _item.category_id     pdbx_reference_molecule_synonyms
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_synonyms.family_prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule_list.family_prd_id"
   #
save_
#
save__pdbx_reference_molecule_synonyms.prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_synonyms.prd_id is a reference
	       _pdbx_reference_molecule.prd_id in the  PDBX_REFERENCE_MOLECULE category.
;

   #
   _item.name            "_pdbx_reference_molecule_synonyms.prd_id"
   _item.category_id     pdbx_reference_molecule_synonyms
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_synonyms.prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule.prd_id"
   #
save_
#
save__pdbx_reference_molecule_synonyms.ordinal
   _item_description.description  
;              The value of _pdbx_reference_molecule_synonyms.ordinal is an ordinal
	       to distinguish synonyms for this entity.
;

   #
   _item.name            "_pdbx_reference_molecule_synonyms.ordinal"
   _item.category_id     pdbx_reference_molecule_synonyms
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_molecule_synonyms.name
   _item_description.description  "              A synonym name for the entity."
   #
   _item.name            "_pdbx_reference_molecule_synonyms.name"
   _item.category_id     pdbx_reference_molecule_synonyms
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  thiostrepton
   #
save_
#
save__pdbx_reference_molecule_synonyms.source
   _item_description.description  "              The source of this synonym name for the entity."
   #
   _item.name            "_pdbx_reference_molecule_synonyms.source"
   _item.category_id     pdbx_reference_molecule_synonyms
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  CAS
   #
save_
#
save__pdbx_reference_molecule_synonyms.chem_comp_id
   _item_description.description  
;              For entities represented as single molecules, the identifier
               corresponding to the chemical definition for the molecule.
;

   #
   _item.name            "_pdbx_reference_molecule_synonyms.chem_comp_id"
   _item.category_id     pdbx_reference_molecule_synonyms
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     0Z3  
     CD9  
   #
save_
#
save_pdbx_reference_entity_subcomponents
   _category.description     
;              Data items in the PDBX_REFERENCE_ENTITY_SUBCOMPONENTS category records
               subcomponent sequence from which this entity could be built.
;

   _category.id              pdbx_reference_entity_subcomponents
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_entity_subcomponents.prd_id"  
     "_pdbx_reference_entity_subcomponents.seq"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1 0G6
;

   _category_examples.case    
;
 #
 loop_
 _pdbx_reference_entity_subcomponents.prd_id
 _pdbx_reference_entity_subcomponents.seq
 _pdbx_reference_entity_subcomponents.chem_comp_id
  PRD_000001  "DPN PRO ARG 0QE" 0G6
;

   #
save_
#
save__pdbx_reference_entity_subcomponents.prd_id
   _item_description.description  
;              The value of _pdbx_reference_entity_subcomponents.prd_id is a reference
	       _pdbx_reference_molecule.prd_id in the  PDBX_REFERENCE_MOLECULE category.
;

   #
   _item.name            "_pdbx_reference_entity_subcomponents.prd_id"
   _item.category_id     pdbx_reference_entity_subcomponents
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_entity_subcomponents.prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule.prd_id"
   #
save_
#
save__pdbx_reference_entity_subcomponents.seq
   _item_description.description  "              The subcomponent sequence for the entity."
   #
   _item.name            "_pdbx_reference_entity_subcomponents.seq"
   _item.category_id     pdbx_reference_entity_subcomponents
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "ACE DLY GLY DAL DCY DAS DTY DPR DGL DTR DGN DTR DLE DCY DAL DAL NH2"
   #
save_
#
save__pdbx_reference_entity_subcomponents.chem_comp_id
   _item_description.description  
;              For entities represented as single molecules, the identifier
               corresponding to the chemical definition for the molecule.
;

   #
   _item.name            "_pdbx_reference_entity_subcomponents.chem_comp_id"
   _item.category_id     pdbx_reference_entity_subcomponents
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     0Z3  
     CD9  
   #
save_
#
save_pdbx_reference_molecule_annotation
   _category.description     
;              Data items in the PDBX_REFERENCE_MOLECULE_ANNOTATION category specify
               additional annotation relevant to the molecular entities.
;

   _category.id              pdbx_reference_molecule_annotation
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_molecule_annotation.family_prd_id"  
     "_pdbx_reference_molecule_annotation.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group               
     pdbx_group                    
     bird_family_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
 loop_
 _pdbx_reference_molecule_annotation.family_prd_id
 _pdbx_reference_molecule_annotation.prd_id
 _pdbx_reference_molecule_annotation.ordinal
 _pdbx_reference_molecule_annotation.source
 _pdbx_reference_molecule_annotation.type
 _pdbx_reference_molecule_annotation.text
 FAM_000001 PRD_000001  1 KEGG             Function "RNA polymerase inhibitor"
 FAM_000001 PRD_000001  2 KEGG             Function "antineoplastic"
 FAM_000001 PRD_000001  3 DrugBank         Function "Nucleic Acid Synthesis Inhibitor"
 FAM_000001 PRD_000001  4 DrugBank         Function "Protein Synthesis Inhibitor"
 FAM_000001 PRD_000001  5 Norine           Function "antibiotic"
 FAM_000001 PRD_000001  6 Norine           Function "antitumor"
 FAM_000001 PRD_000001  7 PubChem          Function "transcriptional inhibitor"
;

   #
save_
#
save__pdbx_reference_molecule_annotation.family_prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_annotation.family_prd_id is a reference to
               _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST.
;

   #
   _item.name            "_pdbx_reference_molecule_annotation.family_prd_id"
   _item.category_id     pdbx_reference_molecule_annotation
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_annotation.family_prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule_list.family_prd_id"
   #
save_
#
save__pdbx_reference_molecule_annotation.prd_id
   _item_description.description  
;              This data item is a pointer to _pdbx_reference_molecule.prd_id in the
               PDB_REFERENCE_MOLECULE category.
;

   #
   _item.name            "_pdbx_reference_molecule_annotation.prd_id"
   _item.category_id     pdbx_reference_molecule_annotation
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_annotation.prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule.prd_id"
   #
save_
#
save__pdbx_reference_molecule_annotation.ordinal
   _item_description.description  "              This data item distinguishes anotations for this entity."
   #
   _item.name            "_pdbx_reference_molecule_annotation.ordinal"
   _item.category_id     pdbx_reference_molecule_annotation
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_molecule_annotation.text
   _item_description.description  "             Text describing the annotation for this entity."
   #
   _item.name            "_pdbx_reference_molecule_annotation.text"
   _item.category_id     pdbx_reference_molecule_annotation
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "antigen binding"  
     "glucose transporter activity"  
   #
save_
#
save__pdbx_reference_molecule_annotation.type
   _item_description.description  "             Type of annotation for this entity."
   #
   _item.name            "_pdbx_reference_molecule_annotation.type"
   _item.category_id     pdbx_reference_molecule_annotation
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     Function              
     Use                   
     Pharmacology          
     Mechanism_of_Action   
     Biological_Activity   
     Inhibitor_Class       
     Therapeutic_Category  
     Research_Use          
     Other_annotation      
   #
save_
#
save__pdbx_reference_molecule_annotation.support
   _item_description.description  
;              Text describing the experimentation or computational evidence for
               the annotation.
;

   #
   _item.name            "_pdbx_reference_molecule_annotation.support"
   _item.category_id     pdbx_reference_molecule_annotation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "fluoresence measurements using flow cytometry"  
     "kinase binding assay"  
   #
save_
#
save__pdbx_reference_molecule_annotation.source
   _item_description.description  "             The source of the annoation for this entity."
   #
   _item.name            "_pdbx_reference_molecule_annotation.source"
   _item.category_id     pdbx_reference_molecule_annotation
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "depositor provided"  
     "from UniProt Entry P200311"  
   #
save_
#
save__pdbx_reference_molecule_annotation.chem_comp_id
   _item_description.description  
;              For entities represented as single molecules, the identifier
               corresponding to the chemical definition for the molecule.
;

   #
   _item.name            "_pdbx_reference_molecule_annotation.chem_comp_id"
   _item.category_id     pdbx_reference_molecule_annotation
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     0Z3  
     CD9  
   #
save_
#
save_pdbx_reference_molecule_features
   _category.description     "             Additional features associated with the reference entity."
   _category.id              pdbx_reference_molecule_features
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_molecule_features.family_prd_id"  
     "_pdbx_reference_molecule_features.prd_id"  
     "_pdbx_reference_molecule_features.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group               
     pdbx_group                    
     bird_family_dictionary_group  
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
 loop_
 _pdbx_reference_molecule_features.family_prd_id
 _pdbx_reference_molecule_features.prd_id
 _pdbx_reference_molecule_features.ordinal
 _pdbx_reference_molecule_features.source_ordinal
 _pdbx_reference_molecule_features.source
 _pdbx_reference_molecule_features.type
 _pdbx_reference_molecule_features.value
 FAM_000001 PRD_000001   1 1 CAS        External_Reference_ID 50-76-0
 FAM_000001 PRD_000001   2 1 Merck      External_Reference_ID 14:2800
 FAM_000001 PRD_000001   3 1 Beilstein  External_Reference_ID 4173766
 FAM_000001 PRD_000001   4 1 DrugBank   External_Reference_ID DB00970
 FAM_000001 PRD_000001   5 1 Norine     External_Reference_ID NOR00228
 FAM_000001 PRD_000001   6 1 PubChem    External_Reference_ID 2019
 FAM_000001 PRD_000001   7 1 ChemSpider External_Reference_ID 1942
 FAM_000001 PRD_000001   8 1 ChEBI      External_Reference_ID 27666
 FAM_000001 PRD_000001   9 1 ChemDB     External_Reference_ID 3965267
 FAM_000001 PRD_000001  10 1 ChemIDplus External_Reference_ID 000050760
 FAM_000001 PRD_000001  11 1 ChemBank   External_Reference_ID 329
 FAM_000001 PRD_000001  12 1 KEGG       KEGG_CompoundID       C06770
 FAM_000001 PRD_000001  13 1 KEGG       KEGG_DrugID           D00214
 FAM_000001 PRD_000001  14 1 MESH       MESH_Unique_ID        D003609
;

   #
save_
#
save__pdbx_reference_molecule_features.family_prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_features.family_prd_id is a reference to
               _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST.
;

   #
   _item.name            "_pdbx_reference_molecule_features.family_prd_id"
   _item.category_id     pdbx_reference_molecule_features
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_features.family_prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule_list.family_prd_id"
   #
save_
#
save__pdbx_reference_molecule_features.prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_features.prd_id is a reference
	       _pdbx_reference_molecule.prd_id in the  PDBX_REFERENCE_MOLECULE category.
;

   #
   _item.name            "_pdbx_reference_molecule_features.prd_id"
   _item.category_id     pdbx_reference_molecule_features
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_features.prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule_list.prd_id"
   #
save_
#
save__pdbx_reference_molecule_features.ordinal
   _item_description.description  
;              The value of _pdbx_reference_molecule_features.ordinal distinguishes
	       each feature for this entity.
;

   #
   _item.name            "_pdbx_reference_molecule_features.ordinal"
   _item.category_id     pdbx_reference_molecule_features
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_molecule_features.source_ordinal
   _item_description.description  
;              The value of _pdbx_reference_molecule_features.source_ordinal provides
	       the priority order of features from a particular source or database.
;

   #
   _item.name            "_pdbx_reference_molecule_features.source_ordinal"
   _item.category_id     pdbx_reference_molecule_features
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_molecule_features.type
   _item_description.description  "              The entity feature type."
   #
   _item.name            "_pdbx_reference_molecule_features.type"
   _item.category_id     pdbx_reference_molecule_features
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     FUNCTION  
     "ENZYME INHIBITED"  
     "STRUCTURE IMAGE URL"  
   #
save_
#
save__pdbx_reference_molecule_features.value
   _item_description.description  "              The entity feature value."
   #
   _item.name            "_pdbx_reference_molecule_features.value"
   _item.category_id     pdbx_reference_molecule_features
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_molecule_features.source
   _item_description.description  "              The information source for the component feature."
   #
   _item.name            "_pdbx_reference_molecule_features.source"
   _item.category_id     pdbx_reference_molecule_features
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     PDB       
     CHEBI     
     DRUGBANK  
     PUBCHEM   
   #
save_
#
save__pdbx_reference_molecule_features.chem_comp_id
   _item_description.description  
;              For entities represented as single molecules, the identifier
               corresponding to the chemical definition for the molecule.
;

   #
   _item.name            "_pdbx_reference_molecule_features.chem_comp_id"
   _item.category_id     pdbx_reference_molecule_features
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     0Z3  
     CD9  
   #
save_
#
save_pdbx_reference_molecule_related_structures
   _category.description     
;              Data items in the PDBX_REFERENCE_MOLECULE_RELATED_STRUCTURES category record
               details of the structural examples in related databases for this entity.
;

   _category.id              pdbx_reference_molecule_related_structures
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_molecule_related_structures.family_prd_id"  
     "_pdbx_reference_molecule_related_structures.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group               
     pdbx_group                    
     bird_family_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 - Actinomycin
;

   _category_examples.case    
;
 loop_
 _pdbx_reference_molecule_related_structures.family_prd_id
 _pdbx_reference_molecule_related_structures.ordinal
 _pdbx_reference_molecule_related_structures.citation_id
 _pdbx_reference_molecule_related_structures.db_name
 _pdbx_reference_molecule_related_structures.db_accession
 _pdbx_reference_molecule_related_structures.db_code
 _pdbx_reference_molecule_related_structures.name
 _pdbx_reference_molecule_related_structures.formula
 FAM_000001   1   1  CCDC  144860   POHMUU  "2,2'-D-bis(O-Methyltyrosinyl)-actinomycin D ethyl acetate hydrate"
 "C72 H90 N12 O18"
 FAM_000001   2   2  CCDC  140332   ZZZGQM  "Actinomycin" ?
 FAM_000001   3   2  CCDC  140333 ZZZGQM01  "Actinomycin" ?
 FAM_000001   4   3  CCDC   36676   BEJXET  "bis(Deoxyguanylyl-(3'-5')-deoxycytidine) actinomycin D hydrate"
 "C62 H86 N12 O16; 2(C19 H25 N8 O10 P1)"
 FAM_000001   5   4  CCDC   77327   GIDNUC  "Actinomycin D ethanol solvate hydrate"  "C62 H86 N12 O16"
 FAM_000001   6   5  CCDC  128630 ACTDGU01  "Actinomycin D bis(deoxyguanosine) dodecahydrate" ?
 FAM_000001   7   6  CCDC     455 ACTDGU10  "Actinomycin D bis(deoxyguanosine) dodecahydrate" ?
 FAM_000001   8   6  CCDC    3032   BRAXGU  "7-Bromoactinomycin D bis(deoxyguanosine) undecahydrate" ?
;

   #
save_
#
save__pdbx_reference_molecule_related_structures.family_prd_id
   _item_description.description  
;              The value of _pdbx_reference_molecule_related_structures.family_prd_id is a reference to
               _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST.
;

   #
   _item.name            "_pdbx_reference_molecule_related_structures.family_prd_id"
   _item.category_id     pdbx_reference_molecule_related_structures
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_reference_molecule_related_structures.family_prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule_list.family_prd_id"
   #
save_
#
save__pdbx_reference_molecule_related_structures.ordinal
   _item_description.description  
;              The value of _pdbx_reference_molecule_related_structures.ordinal distinguishes
               related structural data for each entity.
;

   #
   _item.name            "_pdbx_reference_molecule_related_structures.ordinal"
   _item.category_id     pdbx_reference_molecule_related_structures
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_molecule_related_structures.db_name
   _item_description.description  "              The database name for the related structure reference."
   #
   _item.name            "_pdbx_reference_molecule_related_structures.db_name"
   _item.category_id     pdbx_reference_molecule_related_structures
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  CCDC
   #
save_
#
save__pdbx_reference_molecule_related_structures.db_code
   _item_description.description  "              The database identifier code for the related structure reference."
   #
   _item.name            "_pdbx_reference_molecule_related_structures.db_code"
   _item.category_id     pdbx_reference_molecule_related_structures
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  QEFHUE
   #
save_
#
save__pdbx_reference_molecule_related_structures.db_accession
   _item_description.description  "              The database accession code for the related structure reference."
   #
   _item.name            "_pdbx_reference_molecule_related_structures.db_accession"
   _item.category_id     pdbx_reference_molecule_related_structures
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  143108
   #
save_
#
save__pdbx_reference_molecule_related_structures.name
   _item_description.description  "              The chemical name for the structure entry in the related database"
   #
   _item.name            "_pdbx_reference_molecule_related_structures.name"
   _item.category_id     pdbx_reference_molecule_related_structures
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  actinomycn
   #
save_
#
save__pdbx_reference_molecule_related_structures.formula
   _item_description.description  
;              The formula for the reference entity. Formulae are written
               according to the rules:

               1. Only recognised element symbols may be used.

               2. Each element symbol is followed by a 'count' number. A count
                  of '1' may be omitted.

               3. A space or parenthesis must separate each element symbol and
                  its count, but in general parentheses are not used.

               4. The order of elements depends on whether or not carbon is
                  present. If carbon is present, the order should be: C, then
                  H, then the other elements in alphabetical order of their
                  symbol. If carbon is not present, the elements are listed
                  purely in alphabetic order of their symbol. This is the
                  'Hill' system used by Chemical Abstracts.
;

   #
   _item.name            "_pdbx_reference_molecule_related_structures.formula"
   _item.category_id     pdbx_reference_molecule_related_structures
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "C18 H19 N7 O8 S"
   #
save_
#
save__pdbx_reference_molecule_related_structures.citation_id
   _item_description.description  "              A link to related reference information in the citation category."
   #
   _item.name            "_pdbx_reference_molecule_related_structures.citation_id"
   _item.category_id     pdbx_reference_molecule_related_structures
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_reference_molecule_related_structures.citation_id"
   _item_linked.parent_name  "_citation.id"
   #
save_
#
save_pdbx_struct_group_list
   _category.description     
;              Data items in the PDBX_STRUCT_GROUP_LIST define groups of related components
               or atoms.
;

   _category.id              pdbx_struct_group_list
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_group_list.struct_group_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_struct_group_list.struct_group_id
    _pdbx_struct_group_list.name
    _pdbx_struct_group_list.type
    _pdbx_struct_group_list.group_enumeration_type
    _pdbx_struct_group_list.description
  1 DECAPLANIN MolecularComplex  component
 ; Decaplanin is a tricyclic glycopeptide. The scaffold is a heptapeptide with the
   configuration D-D-L-D-D-L-L, glycosylated by a monosaccharide and a disaccharide
 ;
;

   #
save_
#
save__pdbx_struct_group_list.struct_group_id
   _item_description.description  "              The unique identifier for the group."
   #
   _item.name            "_pdbx_struct_group_list.struct_group_id"
   _item.category_id     pdbx_struct_group_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_struct_group_list.name
   _item_description.description  "              The name of the group."
   #
   _item.name            "_pdbx_struct_group_list.name"
   _item.category_id     pdbx_struct_group_list
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_struct_group_list.type
   _item_description.description  "              A selected list of group types."
   #
   _item.name            "_pdbx_struct_group_list.type"
   _item.category_id     pdbx_struct_group_list
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Molecular Complex"  "Molecule composed of polymer and non-polymer components"  
     "Heterogen Complex"  "Molecule composed of non-polymer components"  
     "TLS group"          "Component and/or atom selection defining a TLS group"  
     "NCS group"          "Component and/or atom selection defining an NCS group"  
   #
save_
#
save__pdbx_struct_group_list.group_enumeration_type
   _item_description.description  
;     The manner in which the group is defined.  Groups consist of collections
      within the set of deposited coordinates which can be defined in terms of
      a list of chemical components in category PDBX_STRUCT_GROUP_COMPONENTS,
      ranges of chemical components in PDBX_STRUCT_GROUP_COMPONENT_RANGE,
      or as individual atoms using _atom_site.pdbx_group_id.

      Groups can be composed of selections from multiple categories in which
      case the enumeration types are separated by commas.
;

   #
   _item.name            "_pdbx_struct_group_list.group_enumeration_type"
   _item.category_id     pdbx_struct_group_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode-alphanum-csv
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     atom             "group assigned by atom site"  
     component        "group assigned by component(s)"  
     component_range  "group assigned by component range(s)"  
   #
   loop_
   _item_examples.case
   _item_examples.detail
     component                  "a list of components"  
     component,component_range  "a selection of listed components and component range selections"  
   #
save_
#
save__pdbx_struct_group_list.description
   _item_description.description  "              The description of the group."
   #
   _item.name            "_pdbx_struct_group_list.description"
   _item.category_id     pdbx_struct_group_list
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_group_list.selection
   _item_description.description  "              A qualification of the subset of atoms in the group."
   #
   _item.name            "_pdbx_struct_group_list.selection"
   _item.category_id     pdbx_struct_group_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     all  "all atoms in specified range"  
     mnc  "main chain atoms only"  
     sdc  "side chain atoms only"  
   #
save_
#
save__pdbx_struct_group_list.selection_details
   _item_description.description  "              A text description of subset of the atom selection in the group."
   #
   _item.name            "_pdbx_struct_group_list.selection_details"
   _item.category_id     pdbx_struct_group_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__atom_site.pdbx_struct_group_id
   _item_description.description  
;    The value of _atom_site.pdbx_struct_group_id identifies the group or groups
     assigned to this atom.    This is a reference to the identifier for
     group definition in category PDBX_STRUCT_GROUP_LIST.

     Multiple groups identifiers are encoded as a comma separated list.
;

   #
   _item.name            "_atom_site.pdbx_struct_group_id"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  ucode-alphanum-csv
   #
   loop_
   _item_examples.case
   _item_examples.detail
     C1        "atom assigned to individual group C1"  
     C1,C2,C3  "atom assigned to multiple groups C1, C2 and C3"  
   #
save_
#
save_pdbx_struct_group_components
   _category.description     
;   Data items in the PDBX_STRUCT_GROUP_COMPONENTS category list component-level
    group assignments within the entry.  Groups are defined and described in category
    PDBX_STRUCT_GROUP_LIST.
;

   _category.id              pdbx_struct_group_components
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_group_components.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
     Example 1
;

   _category_examples.case    
;
loop_
_pdbx_struct_group_components.ordinal
_pdbx_struct_group_components.struct_group_id
_pdbx_struct_group_components.PDB_model_num
_pdbx_struct_group_components.auth_seq_id
_pdbx_struct_group_components.auth_comp_id
_pdbx_struct_group_components.auth_asym_id
_pdbx_struct_group_components.PDB_ins_code
   1  1 1  1 MLU  A    .
   2  1 1  2 OMZ  A    .
   3  1 1  3 ASN  A    .
   4  1 1  4 GHP  A    .
   5  1 1  5 GHP  A    .
   6  1 1  6 OMX  A    .
   7  1 1  7 3FG  A    .
   8  1 1  8 ERE  A    .
   9  1 1  9 BGC  A    .
  10  1 1 10 RAM  A    .
  #  .... abbreviated ....
# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;

   #
save_
#
save__pdbx_struct_group_components.ordinal
   _item_description.description  
;   The value of _pdbx_struct_group_components.ordinal must uniquely identify
     each item in the PDBX_STRUCT_GROUP_COMPONENTS list.

     This is an integer serial number.
;

   #
   _item.name            "_pdbx_struct_group_components.ordinal"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_group_components.struct_group_id
   _item_description.description  
;    The value of _pdbx_struct_group_components.group_id identifies the group
     assignment for the component.    This is a reference to the identifier for
     group definition in category PDBX_STRUCT_GROUP_LIST.
;

   #
   _item.name            "_pdbx_struct_group_components.struct_group_id"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_group_components.struct_group_id"
   _item_linked.parent_name  "_pdbx_struct_group_list.struct_group_id"
   #
save_
#
save__pdbx_struct_group_components.PDB_model_num
   _item_description.description  
;   Part of the identifier for the component in this group assignment.

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_components.PDB_model_num"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_group_components.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_struct_group_components.auth_asym_id
   _item_description.description  
;    Part of the identifier for the component in this group assignment.

     This data item is a pointer to _atom_site.auth_asym_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_components.auth_asym_id"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_components.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_struct_group_components.auth_comp_id
   _item_description.description  
;    Part of the identifier for the component in this group assignment.

     This data item is a pointer to _atom_site.auth_comp_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_components.auth_comp_id"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_components.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_struct_group_components.auth_seq_id
   _item_description.description  
;    Part of the identifier for the component in this group assignment.

     This data item is a pointer to _atom_site.auth_seq_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_components.auth_seq_id"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_components.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_struct_group_components.PDB_ins_code
   _item_description.description  
;    Part of the identifier for the component in this group assignment.

     This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_components.PDB_ins_code"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_components.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_struct_group_components.label_asym_id
   _item_description.description  
;   Part of the identifier for the component in this group assignment.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_components.label_asym_id"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_components.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_struct_group_components.label_comp_id
   _item_description.description  
;   Part of the identifier for the component in this group assignment.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_components.label_comp_id"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_group_components.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_struct_group_components.label_seq_id
   _item_description.description  
;   Part of the identifier for the component in this group assignment.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_components.label_seq_id"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_group_components.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_struct_group_components.label_alt_id
   _item_description.description  
;   Part of the identifier for the component in this group assignment.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_components.label_alt_id"
   _item.category_id     pdbx_struct_group_components
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_components.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save_pdbx_struct_group_component_range
   _category.description     
;              Data items in the PDBX_STRUCT_GROUP_COMPONENT_RANGE category define a structural
               group as a continuous span chemical components.
;

   _category.id              pdbx_struct_group_component_range
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_group_component_range.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
loop_
_pdbx_struct_group_component_range.ordinal
_pdbx_struct_group_component_range.struct_group_id
_pdbx_struct_group_component_range.PDB_model_num
_pdbx_struct_group_component_range.beg_auth_seq_id
_pdbx_struct_group_component_range.beg_auth_comp_id
_pdbx_struct_group_component_range.beg_auth_asym_id
_pdbx_struct_group_component_range.beg_PDB_ins_code
_pdbx_struct_group_component_range.end_auth_seq_id
_pdbx_struct_group_component_range.end_auth_comp_id
_pdbx_struct_group_component_range.end_auth_asym_id
_pdbx_struct_group_component_range.end_PDB_ins_code
   1  1 1  1 MLU  A   .  10 RAM  A  .
#  .... abbreviated ....
;

   #
save_
#
save__pdbx_struct_group_component_range.ordinal
   _item_description.description  
;              The value of _pdbx_struct_group_component_range.id must uniquely identify
               a record in the PDBX_STRUCT_GROUP_COMPONENT_RANGE list.
;

   #
   _item.name            "_pdbx_struct_group_component_range.ordinal"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_group_component_range.struct_group_id
   _item_description.description  
;              This data item is a pointer to _pdbx_struct_group_list.struct_group_id in the
               PDBX_STRUCT_GROUP_LIST category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.struct_group_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.struct_group_id"
   _item_linked.parent_name  "_pdbx_struct_group_list.struct_group_id"
   #
save_
#
save__pdbx_struct_group_component_range.PDB_model_num
   _item_description.description  
;   Part of the identifier for the component range in this group assignment.

    This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.PDB_model_num"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_struct_group_component_range.beg_auth_asym_id
   _item_description.description  
;    Part of the identifier for the component range in this group assignment.

     This data item is a pointer to _atom_site.auth_asym_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.beg_auth_asym_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.beg_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_struct_group_component_range.beg_auth_comp_id
   _item_description.description  
;    Part of the identifier for the component range in this group assignment.

     This data item is a pointer to _atom_site.auth_comp_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.beg_auth_comp_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.beg_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_struct_group_component_range.beg_auth_seq_id
   _item_description.description  
;    Part of the identifier for the component range in this group assignment.

     This data item is a pointer to _atom_site.auth_seq_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.beg_auth_seq_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.beg_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_struct_group_component_range.beg_PDB_ins_code
   _item_description.description  
;    Part of the identifier for the component range in this group assignment.

     This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.beg_PDB_ins_code"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.beg_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_struct_group_component_range.beg_label_asym_id
   _item_description.description  
;   Part of the identifier for the component range in this group assignment.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.beg_label_asym_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.beg_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_struct_group_component_range.beg_label_comp_id
   _item_description.description  
;   Part of the identifier for the component range in this group assignment.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.beg_label_comp_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.beg_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_struct_group_component_range.beg_label_seq_id
   _item_description.description  
;   Part of the identifier for the component range in this group assignment.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.beg_label_seq_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_group_component_range.beg_label_alt_id
   _item_description.description  
;   Part of the identifier for the component range in this group assignment.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.beg_label_alt_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.beg_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_struct_group_component_range.end_auth_asym_id
   _item_description.description  
;    Part of the identifier for the component range in this group assignment.

     This data item is a pointer to _atom_site.auth_asym_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.end_auth_asym_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.end_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_struct_group_component_range.end_auth_comp_id
   _item_description.description  
;    Part of the identifier for the component range in this group assignment.

     This data item is a pointer to _atom_site.auth_comp_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.end_auth_comp_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.end_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_struct_group_component_range.end_auth_seq_id
   _item_description.description  
;    Part of the identifier for the component range in this group assignment.

     This data item is a pointer to _atom_site.auth_seq_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.end_auth_seq_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.end_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_struct_group_component_range.end_PDB_ins_code
   _item_description.description  
;    Part of the identifier for the component range in this group assignment.

     This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.end_PDB_ins_code"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.end_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_struct_group_component_range.end_label_asym_id
   _item_description.description  
;   Part of the identifier for the component range in this group assignment.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.end_label_asym_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.end_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_struct_group_component_range.end_label_comp_id
   _item_description.description  
;   Part of the identifier for the component range in this group assignment.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.end_label_comp_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.end_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_struct_group_component_range.end_label_seq_id
   _item_description.description  
;   Part of the identifier for the component range in this group assignment.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.end_label_seq_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.end_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_struct_group_component_range.end_label_alt_id
   _item_description.description  
;   Part of the identifier for the component range in this group assignment.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_group_component_range.end_label_alt_id"
   _item.category_id     pdbx_struct_group_component_range
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_group_component_range.end_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save_pdbx_prd_audit
   _category.description     
;              Data items in the PDBX_PRD_AUDIT category records
               the status and tracking information for this molecule.
;

   _category.id              pdbx_prd_audit
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_prd_audit.prd_id"  
     "_pdbx_prd_audit.date"  
     "_pdbx_prd_audit.action_type"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     bird_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_prd_audit.prd_id
    _pdbx_prd_audit.date
    _pdbx_prd_audit.processing_site
    _pdbx_prd_audit.action_type
    _pdbx_prd_audit.annotator
     PRD_0000001 2011-12-01  RCSB  'Create molecule'            JY
     PRD_0000001 2011-12-05  RCSB  'Modify sequence'            MZ
;

   #
save_
#
save__pdbx_prd_audit.prd_id
   _item_description.description  
;              This data item is a pointer to _pdbx_reference_molecule.prd_id in the
	       pdbx_reference_molecule category.
;

   #
   _item.name            "_pdbx_prd_audit.prd_id"
   _item.category_id     pdbx_prd_audit
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_prd_audit.prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule.prd_id"
   #
save_
#
save__pdbx_prd_audit.date
   _item_description.description  "              The date associated with this audit record."
   #
   _item.name            "_pdbx_prd_audit.date"
   _item.category_id     pdbx_prd_audit
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__pdbx_prd_audit.annotator
   _item_description.description  "              The initials of the annotator creating of modifying the molecule."
   #
   _item.name            "_pdbx_prd_audit.annotator"
   _item.category_id     pdbx_prd_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     JO  
     SJ  
     KB  
   #
save_
#
save__pdbx_prd_audit.processing_site
   _item_description.description  "              An identifier for the wwPDB site creating or modifying the molecule."
   #
   _item.name            "_pdbx_prd_audit.processing_site"
   _item.category_id     pdbx_prd_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     RCSB  
     PDBE  
     PDBJ  
     BMRB  
     PDBC  
   #
   loop_
   _item_enumeration.value
     RCSB  
     PDBE  
     PDBJ  
     BMRB  
     PDBC  
   #
save_
#
save__pdbx_prd_audit.details
   _item_description.description  "              Additional details decribing this change."
   #
   _item.name            "_pdbx_prd_audit.details"
   _item.category_id     pdbx_prd_audit
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Revise molecule sequence."
   #
save_
#
save__pdbx_prd_audit.action_type
   _item_description.description  "              The action associated with this audit record."
   #
   _item.name            "_pdbx_prd_audit.action_type"
   _item.category_id     pdbx_prd_audit
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Initial release"           .  
     "Create molecule"           .  
     "Modify type"               .  
     "Modify class"              .  
     "Modify molecule name"      .  
     "Modify representation"     .  
     "Modify sequence"           .  
     "Modify linkage"            .  
     "Modify taxonomy organism"  .  
     "Modify audit"              .  
     "Other modification"        .  
     "Obsolete molecule"         .  
   #
save_
#
save_pdbx_family_prd_audit
   _category.description     
;              Data items in the PDBX_FAMILY_PRD_AUDIT category records
               the status and tracking information for this family.
;

   _category.id              pdbx_family_prd_audit
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_family_prd_audit.family_prd_id"  
     "_pdbx_family_prd_audit.date"  
     "_pdbx_family_prd_audit.action_type"  
   #
   loop_
   _category_group.id
     inclusive_group               
     pdbx_group                    
     bird_family_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_family_prd_audit.family_prd_id
    _pdbx_family_prd_audit.date
    _pdbx_family_prd_audit.processing_site
    _pdbx_family_prd_audit.action_type
    _pdbx_family_prd_audit.annotator
     FAM_0000001 2011-12-01  RCSB  'Create family'              JY
     FAM_0000001 2011-12-05  RCSB  'Modify sequence'            MZ
;

   #
save_
#
save__pdbx_family_prd_audit.family_prd_id
   _item_description.description  
;              This data item is a pointer to _pdbx_reference_molecule_family.family_prd_id in the
	       pdbx_reference_molecule category.
;

   #
   _item.name            "_pdbx_family_prd_audit.family_prd_id"
   _item.category_id     pdbx_family_prd_audit
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_family_prd_audit.family_prd_id"
   _item_linked.parent_name  "_pdbx_reference_molecule_family.family_prd_id"
   #
save_
#
save__pdbx_family_prd_audit.date
   _item_description.description  "              The date associated with this audit record."
   #
   _item.name            "_pdbx_family_prd_audit.date"
   _item.category_id     pdbx_family_prd_audit
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__pdbx_family_prd_audit.annotator
   _item_description.description  "              The initials of the annotator creating of modifying the family."
   #
   _item.name            "_pdbx_family_prd_audit.annotator"
   _item.category_id     pdbx_family_prd_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     JO  
     SJ  
     KB  
   #
save_
#
save__pdbx_family_prd_audit.processing_site
   _item_description.description  "              An identifier for the wwPDB site creating or modifying the family."
   #
   _item.name            "_pdbx_family_prd_audit.processing_site"
   _item.category_id     pdbx_family_prd_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     RCSB  
     PDBE  
     PDBJ  
     BMRB  
     PDBC  
   #
save_
#
save__pdbx_family_prd_audit.details
   _item_description.description  "              Additional details decribing this change."
   #
   _item.name            "_pdbx_family_prd_audit.details"
   _item.category_id     pdbx_family_prd_audit
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Revise molecule sequence."
   #
save_
#
save__pdbx_family_prd_audit.action_type
   _item_description.description  "              The action associated with this audit record."
   #
   _item.name            "_pdbx_family_prd_audit.action_type"
   _item.category_id     pdbx_family_prd_audit
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Initial release"               .  
     "Create family"                 .  
     "Add PRD"                       .  
     "Remove PRD"                    .  
     "Modify family name"            .  
     "Modify synonyms"               .  
     "Modify annotation"             .  
     "Modify family classification"  .  
     "Modify feature"                .  
     "Modify related structures"     .  
     "Modify molecule details"       .  
     "Modify citation"               .  
     "Other modification"            .  
     "Obsolete family"               .  
     "Create family"                 .  
     "Modify sequence"               .  
     "Other modification"            .  
     "Obsolete familyt"              .  
   #
save_
#
save_pdbx_molecule
   _category.description     
;              Data items in the PDBX_MOLECULE category identify reference molecules
               within a PDB entry.
;

   _category.id              pdbx_molecule
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_molecule.prd_id"  
     "_pdbx_molecule.instance_id"  
     "_pdbx_molecule.asym_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
 loop_
 _pdbx_molecule.instance_id
 _pdbx_molecule.prd_id
 _pdbx_molecule.asym_id
  1  PRD_050001   X
  1  PRD_050001   Y
  1  PRD_050001   Z
;

   #
save_
#
save__pdbx_molecule.prd_id
   _item_description.description  
;               The value of _pdbx_molecule.prd_id is the PDB accession code for this
                reference molecule.
;

   #
   _item.name            "_pdbx_molecule.prd_id"
   _item.category_id     pdbx_molecule
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_molecule.instance_id
   _item_description.description  
;              The value of _pdbx_molecule.instance_id is identifies a particular molecule
	       in the molecule list.
;

   #
   _item.name            "_pdbx_molecule.instance_id"
   _item.category_id     pdbx_molecule
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_molecule.asym_id
   _item_description.description  "              A reference to _struct_asym.id in the STRUCT_ASYM category."
   #
   _item.name            "_pdbx_molecule.asym_id"
   _item.category_id     pdbx_molecule
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
save_
#
save_pdbx_molecule_features
   _category.description     
;              Data items in the PDBX_MOLECULE_FEATURES category record features of molecules
               within a PDB entry.
;

   _category.id              pdbx_molecule_features
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_molecule_features.prd_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
 loop_
 _pdbx_molecule_features.prd_id
 _pdbx_molecule_features.name
 _pdbx_molecule_features.type
 _pdbx_molecule_features.class
  PRD_000001  "Actinomycin D" "Antitumor Antibiotic"  "polypeptide antibiotic"
;

   #
save_
#
save__pdbx_molecule_features.prd_id
   _item_description.description  
;               The value of _pdbx_molecule_features.prd_id is the accession code for this
                reference molecule.
;

   #
   _item.name            "_pdbx_molecule_features.prd_id"
   _item.category_id     pdbx_molecule_features
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_molecule_features.class
   _item_description.description  "              Broadly defines the function of the molecule."
   #
   _item.name            "_pdbx_molecule_features.class"
   _item.category_id     pdbx_molecule_features
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     Antagonist  
     Antibiotic  
     Anticancer  
     Anticoagulant  
     Antifungal  
     Antigen  
     Antiinflammatory  
     Antimicrobial  
     Antineoplastic  
     Antiparasitic  
     Antiretroviral  
     Anthelmintic  
     Antithrombotic  
     Antitumor  
     Antiviral  
     "CASPASE inhibitor"  
     "Chaperone binding"  
     "Enzyme inhibitor"  
     "Drug delivery"  
     "Glycan component"  
     "Growth factor"  
     Immunosuppressant  
     Inducer  
     Inhibitor  
     Lantibiotic  
     Metabolism  
     "Metal transport"  
     Nutrient  
     Oxidation-reduction  
     "Protein binding"  
     Receptor  
     "Substrate analog"  
     "Synthetic opioid"  
     "Thrombin inhibitor"  
     "Transition state mimetic"  
     "Transport activator"  
     "Trypsin inhibitor"  
     Toxin  
     Unknown  
     "Water retention"  
     "Anticoagulant, Antithrombotic"  
     "Antibiotic, Antimicrobial"  
     "Antibiotic, Anthelmintic"  
     "Antibiotic, Antineoplastic"  
     "Antimicrobial, Antiretroviral"  
     "Antimicrobial, Antitumor"  
     "Antimicrobial, Antiparasitic, Antibiotic"  
     "Thrombin inhibitor, Trypsin inhibitor"  
   #
save_
#
save__pdbx_molecule_features.type
   _item_description.description  "              Defines the structural classification of the molecule."
   #
   _item.name            "_pdbx_molecule_features.type"
   _item.category_id     pdbx_molecule_features
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     "Amino acid"  
     Aminoglycoside  
     Anthracycline  
     Anthraquinone  
     Ansamycin  
     Chalkophore  
     Chromophore  
     Glycopeptide  
     "Cyclic depsipeptide"  
     "Cyclic lipopeptide"  
     "Cyclic peptide"  
     Heterocyclic  
     "Imino sugar"  
     "Keto acid"  
     Lipoglycopeptide  
     Lipopeptide  
     Macrolide  
     Non-polymer  
     Nucleoside  
     Oligopeptide  
     Oligosaccharide  
     Peptaibol  
     Peptide-like  
     Polycyclic  
     Polypeptide  
     Polysaccharide  
     Quinolone  
     Thiolactone  
     Thiopeptide  
     Siderophore  
     Unknown  
     "Chalkophore, Polypeptide"  
   #
   loop_
   _item_examples.case
     Peptide-like  
     Macrolide     
   #
save_
#
save__pdbx_molecule_features.name
   _item_description.description  "              A name of the molecule."
   #
   _item.name            "_pdbx_molecule_features.name"
   _item.category_id     pdbx_molecule_features
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  thiostrepton
   #
save_
#
save__pdbx_molecule_features.details
   _item_description.description  "              Additional details describing the molecule."
   #
   _item.name            "_pdbx_molecule_features.details"
   _item.category_id     pdbx_molecule_features
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__chem_comp_atom.pdbx_residue_numbering
   _item_description.description  "              Preferred residue numbering in the BIRD definition."
   #
   _item.name            "_chem_comp_atom.pdbx_residue_numbering"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_comp_atom.pdbx_polymer_type
   _item_description.description  "              Is the atom in a polymer or non-polymer subcomponent in the BIRD definition."
   #
   _item.name            "_chem_comp_atom.pdbx_polymer_type"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     polymer      
     non-polymer  
   #
save_
#
save__chem_comp_atom.pdbx_ref_id
   _item_description.description  "              A reference to _pdbx_reference_entity_list.ref_entity_id"
   #
   _item.name            "_chem_comp_atom.pdbx_ref_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
save_
#
save__chem_comp_atom.pdbx_component_id
   _item_description.description  "              A reference to _pdbx_reference_entity_list.component_id"
   #
   _item.name            "_chem_comp_atom.pdbx_component_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_family_group_index
   _category.description     
;              Data items in the PDBX_FAMILY_GROUP_INDEX category record
               the family membership in family groups.
;

   _category.id              pdbx_family_group_index
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_family_group_index.id"  
     "_pdbx_family_group_index.family_prd_id"  
   #
   loop_
   _category_group.id
     inclusive_group               
     pdbx_group                    
     bird_family_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_family_group_index.id
    _pdbx_family_group_index.family_prd_id
     FGR_0000001  FAM_0000001
     FGR_0000001  FAM_0000002
     FGR_0000001  FAM_0000021
     FGR_0000002  FAM_0000022
     FGR_0000002  FAM_0000023
     # .....
;

   #
save_
#
save__pdbx_family_group_index.id
   _item_description.description  "              This data item is the identifier for the a group of related BIRD families."
   #
   _item.name            "_pdbx_family_group_index.id"
   _item.category_id     pdbx_family_group_index
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_family_group_index.family_prd_id
   _item_description.description  
;              This data item is a reference to the BIRD identifier for families.

               This data item is a pointer to _pdbx_reference_molecule_family.family_prd_id in the
	       pdbx_reference_molecule category.
;

   #
   _item.name            "_pdbx_family_group_index.family_prd_id"
   _item.category_id     pdbx_family_group_index
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save_pdbx_distant_solvent_atoms
   _category.description     
;    Data items in the PDBX_DISTANT_SOLVENT_ATOMS category list the
     solvent atoms remote from any macromolecule.
;

   _category.id              pdbx_distant_solvent_atoms
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_distant_solvent_atoms.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _pdbx_category_description.id           pdbx_distant_solvent_atoms
   _pdbx_category_description.description  "The following solvent molecules are further than 3.5 angstroms away from macromolecule atoms in the asymmetric unit that are available for hydrogen bonding. Solvent molecules in extended hydration shells separated by 3.5 angstroms or less are not listed."
   #
   _category_examples.detail  
;
     Example 1
;

   _category_examples.case    
;
loop_
_pdbx_distant_solvent_atoms.id
_pdbx_distant_solvent_atoms.PDB_model_num
_pdbx_distant_solvent_atoms.auth_comp_id
_pdbx_distant_solvent_atoms.auth_asym_id
_pdbx_distant_solvent_atoms.auth_seq_id
_pdbx_distant_solvent_atoms.PDB_ins_code
_pdbx_distant_solvent_atoms.auth_atom_id
_pdbx_distant_solvent_atoms.label_alt_id
_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance
_pdbx_distant_solvent_atoms.neighbor_ligand_distance
  1 1  HOH W 412 .   O  .  7.3  .
  2 1  HOH W 413 .   O  .  8.4  .
  3 1  HOH W 414 .   O  .  7.2  .
  4 1  HOH W 415 .   O  .  8.3  .

# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;

   #
save_
#
save__pdbx_distant_solvent_atoms.id
   _item_description.description  
;   The value of _pdbx_distant_solvent_atoms.id must uniquely identify
    each item in the PDBX_DISTANT_SOLVENT_ATOMS list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_distant_solvent_atoms.PDB_model_num
   _item_description.description  
;      Part of the identifier for the distant solvent atom.

     This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.PDB_model_num"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_distant_solvent_atoms.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_distant_solvent_atoms.auth_asym_id
   _item_description.description  
;    Part of the identifier for the distant solvent atom.

     This data item is a pointer to _atom_site.auth_asym_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.auth_asym_id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_distant_solvent_atoms.auth_atom_id
   _item_description.description  
;     Part of the identifier for the distant solvent atom.

      This data item is a pointer to _atom_site.auth_atom_id in the
      ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.auth_atom_id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_distant_solvent_atoms.auth_comp_id
   _item_description.description  
;    Part of the identifier for the distant solvent atom.

     This data item is a pointer to _atom_site.auth_comp_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.auth_comp_id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_distant_solvent_atoms.auth_comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_distant_solvent_atoms.auth_seq_id
   _item_description.description  
;    Part of the identifier for the distant solvent atom.

     This data item is a pointer to _atom_site.auth_seq_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.auth_seq_id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_distant_solvent_atoms.PDB_ins_code
   _item_description.description  
;    Part of the identifier for the distant solvent atom.

     This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.PDB_ins_code"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_distant_solvent_atoms.label_alt_id
   _item_description.description  
;   Part of the identifier for the distant solvent atom.

    This data item is a pointer to _atom_site.label_alt.id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.label_alt_id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_distant_solvent_atoms.label_atom_id
   _item_description.description  
;   Part of the identifier for the distant solvent atom.

    This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.label_atom_id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_distant_solvent_atoms.label_asym_id
   _item_description.description  
;   Part of the identifier for the distant solvent atom.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.label_asym_id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_distant_solvent_atoms.label_asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
save_
#
save__pdbx_distant_solvent_atoms.label_comp_id
   _item_description.description  
;   Part of the identifier for the distant solvent atom.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.label_comp_id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_distant_solvent_atoms.label_comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_distant_solvent_atoms.label_seq_id
   _item_description.description  
;   Part of the identifier for the distant solvent atom.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.label_seq_id"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_distant_solvent_atoms.neighbor_macromolecule_distance
   _item_description.description  
;   Distance to closest neighboring macromolecule atom.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_distant_solvent_atoms.neighbor_ligand_distance
   _item_description.description  
;   Distance to closest neighboring ligand or solvent atom.
;

   #
   _item.name            "_pdbx_distant_solvent_atoms.neighbor_ligand_distance"
   _item.category_id     pdbx_distant_solvent_atoms
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__struct_conn.pdbx_leaving_atom_flag
   _item_description.description  
;              This data item identifies if the linkage has displaced leaving atoms
               on both, one or none of the connected atoms forming the linkage.
               Leaving atoms are defined within their chemical defintions of each
               connected component.
;

   #
   _item.name            "_struct_conn.pdbx_leaving_atom_flag"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     both  
     one   
     none  
   #
save_
#
save_pdbx_struct_special_symmetry
   _category.description     
;    Data items in the PDBX_STRUCT_SPECIAL_SYMMETRY category list the
     molecular components that lie on special symmetry positions.
;

   _category.id              pdbx_struct_special_symmetry
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_special_symmetry.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
     Example 1
;

   _category_examples.case    
;
loop_
_pdbx_struct_special_symmetry.id
_pdbx_struct_special_symmetry.PDB_model_num
_pdbx_struct_special_symmetry.auth_comp_id
_pdbx_struct_special_symmetry.auth_asym_id
_pdbx_struct_special_symmetry.auth_seq_id
_pdbx_struct_special_symmetry.PDB_ins_code
_pdbx_struct_special_symmetry.label_alt_id
  1 1  ATP  Q 412 . .

# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;

   #
save_
#
save__pdbx_struct_special_symmetry.id
   _item_description.description  
;   The value of _pdbx_struct_special_symmetry.id must uniquely identify
    each item in the PDBX_STRUCT_SPECIAL_SYMMETRY list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.id"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_special_symmetry.PDB_model_num
   _item_description.description  
;      Part of the identifier for the molecular component.

     This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.PDB_model_num"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_struct_special_symmetry.PDB_model_num"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
save_
#
save__pdbx_struct_special_symmetry.auth_asym_id
   _item_description.description  
;    Part of the identifier for the molecular component.

     This data item is a pointer to _atom_site.auth_asym_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.auth_asym_id"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_special_symmetry.auth_comp_id
   _item_description.description  
;    Part of the identifier for the molecular component.

     This data item is a pointer to _atom_site.auth_comp_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.auth_comp_id"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_special_symmetry.auth_comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_struct_special_symmetry.auth_seq_id
   _item_description.description  
;    Part of the identifier for the molecular component.

     This data item is a pointer to _atom_site.auth_seq_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.auth_seq_id"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_special_symmetry.PDB_ins_code
   _item_description.description  
;    Part of the identifier for the molecular component.

     This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.PDB_ins_code"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_special_symmetry.label_alt_id
   _item_description.description  
;   Part of the identifier for the molecular component.

    This data item is a pointer to _atom_site.label_alt.id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.label_alt_id"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_special_symmetry.label_asym_id
   _item_description.description  
;   Part of the identifier for the molecular component.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.label_asym_id"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_struct_special_symmetry.label_asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
save_
#
save__pdbx_struct_special_symmetry.label_comp_id
   _item_description.description  
;   Part of the identifier for the molecular component.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.label_comp_id"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_struct_special_symmetry.label_comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_struct_special_symmetry.label_seq_id
   _item_description.description  
;   Part of the identifier for the molecular component.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_special_symmetry.label_seq_id"
   _item.category_id     pdbx_struct_special_symmetry
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_reference_publication_list
   _category.description     
;              Data items in the PDBX_REFERENCE_PUBLICATION_LIST hold reference information
               related to PDB citation data.
;

   _category.id              pdbx_reference_publication_list
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_reference_publication_list.publication_abbrev"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
         loop_
        _pdbx_reference_publication_list.publication_abbrev
        _pdbx_reference_publication_list.ASTM_code_type
        _pdbx_reference_publication_list.ASTM_code_value
        _pdbx_reference_publication_list.country
        _pdbx_reference_publication_list.ISSN_code_type
        _pdbx_reference_publication_list.ISSN_code_value
        _pdbx_reference_publication_list.start_year
        _pdbx_reference_publication_list.end_year
        'acc.CHEM.RES.'   ASTM ACHRE4 US  ISSN 0001-4842        ? ?
;

   #
save_
#
save__pdbx_reference_publication_list.publication_abbrev
   _item_description.description  "              Abbreviated name of the reference publication."
   #
   _item.name            "_pdbx_reference_publication_list.publication_abbrev"
   _item.category_id     pdbx_reference_publication_list
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "J. Mol. Biol."
   #
save_
#
save__pdbx_reference_publication_list.ASTM_code_type
   _item_description.description  
;              The American Society for Testing and Materials (ASTM) code
               type.
;

   #
   _item.name            "_pdbx_reference_publication_list.ASTM_code_type"
   _item.category_id     pdbx_reference_publication_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_reference_publication_list.ASTM_code_value
   _item_description.description  
;            The American Society for Testing and Materials (ASTM) code
             assignment.
;

   #
   _item.name            "_pdbx_reference_publication_list.ASTM_code_value"
   _item.category_id     pdbx_reference_publication_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_reference_publication_list.ISSN_code_type
   _item_description.description  "              The International Standard Serial Number (ISSN/ISBN/ESSN) code type."
   #
   _item.name            "_pdbx_reference_publication_list.ISSN_code_type"
   _item.category_id     pdbx_reference_publication_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_reference_publication_list.ISSN_code_value
   _item_description.description  "              The International Standard Serial Number (ISSN) code value."
   #
   _item.name            "_pdbx_reference_publication_list.ISSN_code_value"
   _item.category_id     pdbx_reference_publication_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_reference_publication_list.country
   _item_description.description  "              The country/region of publication."
   #
   _item.name            "_pdbx_reference_publication_list.country"
   _item.category_id     pdbx_reference_publication_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_reference_publication_list.start_year
   _item_description.description  "              Year in which publications began operation.."
   #
   _item.name            "_pdbx_reference_publication_list.start_year"
   _item.category_id     pdbx_reference_publication_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_reference_publication_list.end_year
   _item_description.description  "              Year in which publication terminated operation."
   #
   _item.name            "_pdbx_reference_publication_list.end_year"
   _item.category_id     pdbx_reference_publication_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_nmr_assigned_chem_shift_list
   _category.description     
;
Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values.
;

   _category.id              pdbx_nmr_assigned_chem_shift_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_assigned_chem_shift_list.entry_id"  
     "_pdbx_nmr_assigned_chem_shift_list.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_assigned_chem_shift_list
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.chem_shift_13C_err
   _item_description.description  
;
The value assigned as the error for all 13C chemical shifts reported in
the chemical shift list.  The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.chem_shift_13C_err"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.1
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.chem_shift_15N_err
   _item_description.description  
;
The value assigned as the error for all 15N chemical shifts reported in
the chemical shift list.  The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.chem_shift_15N_err"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.2
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.chem_shift_19F_err
   _item_description.description  
;
The value assigned as the error for all 19F chemical shifts reported in
the chemical shift list.  The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.chem_shift_19F_err"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.01
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.chem_shift_1H_err
   _item_description.description  
;
The value assigned as the error for all 1H chemical shifts reported in
the chemical shift list.  The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.chem_shift_1H_err"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.01
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.chem_shift_2H_err
   _item_description.description  
;
The value assigned as the error for all 2H chemical shifts reported in
the chemical shift list.  The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.chem_shift_2H_err"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.01
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.chem_shift_31P_err
   _item_description.description  
;
The value assigned as the error for all 31P chemical shifts reported in
the chemical shift list.  The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.chem_shift_31P_err"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.1
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_chem_shift_reference.id'
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id"
   _pdbx_item_description.description  "Previously specified chemical shift reference set for this set of chemical shifts."
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.conditions_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id'
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.conditions_id"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_pdbx_nmr_assigned_chem_shift_list.conditions_id"
   _pdbx_item_description.description  "Previously specified sample conditions for this set of chemical shifts."
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.data_file_name
   _item_description.description  
;
The name of the file submitted with a deposition that contains the quantitative
chemical shift data.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.data_file_name"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_assigned_chem_shift_list.data_file_name"
   _pdbx_item_description.description  "The name of the uploaded chemical shift data."
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.details
   _item_description.description  
;
Text describing the reported assigned chemical shifts.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.details"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.entry_id
   _item_description.description  
;
Pointer to '_entry.ID'
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.entry_id"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2DSX
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.error_derivation_method
   _item_description.description  
;
Method used to derive the estimated error in the reported chemical shifts.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.error_derivation_method"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.id
   _item_description.description  
;
An integer value that uniquely identifies a list of assigned chemical
shifts from other sets of assigned chemical shifts in the entry.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_pdbx_nmr_assigned_chem_shift_list.id"                               pdbx_nmr_assigned_chem_shift_list      yes  
     "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id"         pdbx_nmr_chem_shift_experiment         yes  
     "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id"  pdbx_nmr_systematic_chem_shift_offset  yes  
     "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id"           pdbx_nmr_chem_shift_software           yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id"         "_pdbx_nmr_assigned_chem_shift_list.id"  
     "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id"  "_pdbx_nmr_assigned_chem_shift_list.id"  
     "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id"           "_pdbx_nmr_assigned_chem_shift_list.id"  
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_pdbx_nmr_assigned_chem_shift_list.id"
   _pdbx_item_description.description  "The number that uniquely identifies this chemical shift list from the others listed in the entry."
   #
save_
#
save_pdbx_nmr_chem_shift_experiment
   _category.description     
;
Items in the chem_shift_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported assigned chemical shifts.
;

   _category.id              pdbx_nmr_chem_shift_experiment
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_chem_shift_experiment.experiment_id"  
     "_pdbx_nmr_chem_shift_experiment.entry_id"  
     "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_chem_shift_experiment
   #
save_
#
save__pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_assigned_chem_shift_list.ID'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id"
   _item.category_id     pdbx_nmr_chem_shift_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nmr_chem_shift_experiment.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_experiment.entry_id"
   _item.category_id     pdbx_nmr_chem_shift_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2DSX
   #
save_
#
save__pdbx_nmr_chem_shift_experiment.experiment_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_exptl.experiment.id'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_experiment.experiment_id"
   _item.category_id     pdbx_nmr_chem_shift_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_experiment.experiment_id"
   _pdbx_item_description.description  "Previously specified NMR experiments used to derive this set of chemical shifts."
   #
save_
#
save__pdbx_nmr_chem_shift_experiment.experiment_name
   _item_description.description  
;
The name of an experiment used to determine the data reported.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_experiment.experiment_name"
   _item.category_id     pdbx_nmr_chem_shift_experiment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_nmr_chem_shift_experiment.sample_state
   _item_description.description  
;
Physical state of the sample either anisotropic or isotropic.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_experiment.sample_state"
   _item.category_id     pdbx_nmr_chem_shift_experiment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     isotropic    ?  
     anisotropic  ?  
   #
save_
#
save__pdbx_nmr_chem_shift_experiment.solution_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_exptl_sample.solution_id'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_experiment.solution_id"
   _item.category_id     pdbx_nmr_chem_shift_experiment
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_nmr_chem_shift_ref
   _category.description     
;
Items in the pdbx_nmr_chem_shift_ref category provide the chemical shift referencing values used in assigning the chemical shift positions for peaks in spectral peak lists and assigned atom chemical shifts.
;

   _category.id              pdbx_nmr_chem_shift_ref
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_chem_shift_ref.atom_type"  
     "_pdbx_nmr_chem_shift_ref.atom_isotope_number"  
     "_pdbx_nmr_chem_shift_ref.mol_common_name"  
     "_pdbx_nmr_chem_shift_ref.entry_id"  
     "_pdbx_nmr_chem_shift_ref.chem_shift_reference_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    loop_
    _pdbx_nmr_chem_shift_ref.atom_group
    _pdbx_nmr_chem_shift_ref.atom_isotope_number
    _pdbx_nmr_chem_shift_ref.atom_type
    _pdbx_nmr_chem_shift_ref.chem_shift_reference_id
    _pdbx_nmr_chem_shift_ref.chem_shift_units
    _pdbx_nmr_chem_shift_ref.chem_shift_val
    _pdbx_nmr_chem_shift_ref.correction_val
    _pdbx_nmr_chem_shift_ref.entry_id
    _pdbx_nmr_chem_shift_ref.external_ref_axis
    _pdbx_nmr_chem_shift_ref.external_ref_loc
    _pdbx_nmr_chem_shift_ref.external_ref_sample_geometry
    _pdbx_nmr_chem_shift_ref.indirect_shift_ratio
    _pdbx_nmr_chem_shift_ref.mol_common_name
    _pdbx_nmr_chem_shift_ref.rank
    _pdbx_nmr_chem_shift_ref.ref_correction_type
    _pdbx_nmr_chem_shift_ref.ref_method
    _pdbx_nmr_chem_shift_ref.ref_type
    _pdbx_nmr_chem_shift_ref.solvent
    "methyl protons" 1  H 1 ppm 0.000 ? 1ABC ? ? ? 1.00000000  DSS ? ? external direct   ?
    "methyl protons" 13 C 1 ppm 0.000 ? 1ABC ? ? ? 0.251449530 DSS ? ? external indirect ?
    "methyl protons" 15 N 1 ppm 0.000 ? 1ABC ? ? ? 0.101329118 DSS ? ? external indirect ?
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_chem_shift_ref
   #
save_
#
save__pdbx_nmr_chem_shift_ref.atom_group
   _item_description.description  
;
Group of atoms within a molecule whose chemical shift was used as the standard
chemical shift reference for the defined observed nuclei.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.atom_group"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.atom_group"
   _pdbx_item_description.description  "Molecular group used as reference for this nucleus."
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "carbonyl carbon"    ?  
     fluorine             ?  
     "methyl carbon"      ?  
     "methyl carbons"     ?  
     "methyl protons"     ?  
     "methylene carbons"  ?  
     "methylene protons"  ?  
     nitrogen             ?  
     protons              ?  
     phosphorus           ?  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_chem_shift_ref.atom_group"  "methyl carbons"     .  
     "_pdbx_nmr_chem_shift_ref.atom_group"  "methyl protons"     .  
     "_pdbx_nmr_chem_shift_ref.atom_group"  "methylene protons"  .  
     "_pdbx_nmr_chem_shift_ref.atom_group"  "methylene carbons"  .  
     "_pdbx_nmr_chem_shift_ref.atom_group"  fluorine             .  
     "_pdbx_nmr_chem_shift_ref.atom_group"  "carbonyl carbon"    .  
     "_pdbx_nmr_chem_shift_ref.atom_group"  nitrogen             .  
     "_pdbx_nmr_chem_shift_ref.atom_group"  protons              .  
     "_pdbx_nmr_chem_shift_ref.atom_group"  phosphorus           .  
   #
   _item_examples.case  "methyl protons"
   #
save_
#
save__pdbx_nmr_chem_shift_ref.atom_isotope_number
   _item_description.description  
;
The mass number for the chemical element defined by the tag '_pdbx_nmr_chem_shift_ref.atom_type'
or any of its related tags.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.atom_isotope_number"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  2
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.atom_isotope_number"
   _pdbx_item_description.description  "The mass number for the chemical element."
   #
save_
#
save__pdbx_nmr_chem_shift_ref.atom_type
   _item_description.description  
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.atom_type"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  H
   #
save_
#
save__pdbx_nmr_chem_shift_ref.chem_shift_reference_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_chem_shift_reference.id'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.chem_shift_reference_id"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nmr_chem_shift_ref.chem_shift_units
   _item_description.description  
;
Units for the chemical shift value assigned to the atoms of the chemical
shift reference.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.chem_shift_units"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.chem_shift_units"
   _pdbx_item_description.description  "Units for the chemical shift."
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     ppm  "parts per million"  
     Hz   Hertz  
   #
   _item_examples.case  ppm
   #
save_
#
save__pdbx_nmr_chem_shift_ref.chem_shift_val
   _item_description.description  
;
Value assigned to the chemical shift of the reference compound.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.chem_shift_val"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  4.78
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.chem_shift_val"
   _pdbx_item_description.description  "Chemical shift of the reference atom(s)."
   #
save_
#
save__pdbx_nmr_chem_shift_ref.correction_val
   _item_description.description  
;
An uniform correction value that was applied because of an extenuating
circumstance such as data collection at an unusual temperature.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.correction_val"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.1
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.correction_val"
   _pdbx_item_description.description  "An uniform correction value applied to the chemical shifts."
   #
save_
#
save__pdbx_nmr_chem_shift_ref.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.entry_id"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2DSX
   #
save_
#
save__pdbx_nmr_chem_shift_ref.external_ref_axis
   _item_description.description  
;
The axis of the external chemical shift reference sample relative to the
static field (Bo) of the spectrometer.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.external_ref_axis"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.external_ref_axis"
   _pdbx_item_description.description  "When external (capillary) is used as a referencing method, the axis of the external chemical shift reference sample relative to the static field (Bo) of the spectrometer."
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     parallel       ?  
     perpendicular  ?  
   #
   _item_examples.case  parallel
   #
save_
#
save__pdbx_nmr_chem_shift_ref.external_ref_loc
   _item_description.description  
;
External chemical shift references are defined as either located within
the sample (e.g., as a capillary) or external to the sample and are inserted into
the spectrometer before, after, or both before and after the sample containing
the molecular system studied in the entry.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.external_ref_loc"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "insert at center of experimental sample tube"                           ?  
     "insert at outer edge of experimental sample tube"                       ?  
     "insert at center of a separate sample tube"                             ?  
     "insert at outer edge of a separate sample tube"                         ?  
     "separate tube (no insert) similar to the experimental sample tube"      ?  
     "separate tube (no insert) not similar to the experimental sample tube"  ?  
     other                                                                    ?  
   #
   _item_examples.case  "insert at center of experimental sample tube"
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.external_ref_loc"
   _pdbx_item_description.description  "When external (capillary) is used as a referencing method, the location of the sample tube."
   #
save_
#
save__pdbx_nmr_chem_shift_ref.external_ref_sample_geometry
   _item_description.description  
;
The geometrical shape of the external reference sample.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.external_ref_sample_geometry"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.external_ref_sample_geometry"
   _pdbx_item_description.description  "When external (capillary) is used as a referencing method, the geometrical shape of the external reference sample."
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     cylindrical  ?  
     spherical    ?  
     other        ?  
   #
   _item_examples.case  spherical
   #
save_
#
save__pdbx_nmr_chem_shift_ref.indirect_shift_ratio
   _item_description.description  
;
The Chi value used in calculating the chemical shift referencing values
for nuclei that are referenced indirectly.  The values used should be those recommended
by the IUPAC Taskforce on the deposition of data to the public databases
(Markley, et al.  Pure and Appl. Chem. 70, 117-142 (1998).
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.indirect_shift_ratio"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_chem_shift_ref.indirect_shift_ratio"
   _pdbx_item.mandatory_code  yes
   #
   _item_default.value  1
   #
   _item_type.code  float
   #
   _item_examples.case  0.25144953
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.indirect_shift_ratio"
   _pdbx_item_description.description  "For indirectly referenced chemical shifts, the Chi value used in calculating the chemical shift. The values used should be those recommended by the IUPAC Taskforce on the deposition of data to the public databases (Markley, et al.  Pure and Appl. Chem. 70, 117-142 (1998).)"
   #
save_
#
save__pdbx_nmr_chem_shift_ref.mol_common_name
   _item_description.description  
;
Common name or abbreviation used in the literature for the molecule used
as a chemical shift reference.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.mol_common_name"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.mol_common_name"
   _pdbx_item_description.description  "Common name or abbreviation for the reference molecule, as used in the literature."
   #
   _pdbx_item_enumeration_details.name  "_pdbx_nmr_chem_shift_ref.mol_common_name"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     DSS                            "H; C; and N methyl protons"  
     DSA                            "H; C; and N methyl protons"  
     TSP                            "H; C; and N methyl protons"  
     TMSP                           "H methyl protons"  
     water                          "H protons"  
     DMSO                           "H methyl protons"  
     DMSO-d5                        "H methyl proton"  
     DMSO-d6                        "H methyl deuterons"  
     methanol                       "H methyl protons"  
     TMS                            "H methyl protons"  
     methionine                     "H methyl protons"  
     acetonitrile                   "H methyl protons"  
     alanine                        "C carbonyl carbons"  
     acetate                        "C methyl carbons"  
     glucose                        "C methyl carbons"  
     dioxane                        "C methylene carbons"  
     adamantane                     "C methylene carbons"  
     "ammonium chloride"            "N ammonium nitrogen"  
     "[15N] ammonium chloride"      "N ammonium nitrogen"  
     "ammonium hydroxide"           "N ammonium nitrogen"  
     "ammonium nitrate"             "N ammonium nitrogen"  
     "[15N] ammonium nitrate"       "N ammonium nitrogen"  
     "[15N, 15N] ammonium nitrate"  "N ammonium nitrogen"  
     "ammonium nitrite"             "N ammonium nitrogen"  
     "ammonium sulfate"             "N ammonium nitrogen"  
     "[15N] ammonium sulfate"       "N ammonium nitrogen"  
     "liquid anhydrous ammonia"     "N ammonium nitrogen"  
     formamide                      "N ammonium nitrogen"  
     Histidine                      "N nitrogen"  
     "[15N] nitric acid"            "N nitrogen"  
     Nitromethane                   "N nitro group"  
     "[15N] nitromethane"           "N nitro group"  
     "N-acetyl-valine (NAV)"        "N nitrogen"  
     urea                           "N nitrogen"  
     "phosphoric acid"              "P phosphate"  
     "phosphoric acid (85%)"        "P phosphate"  
     TMP                            "P phosphate"  
     "cadmium perchlorate"          "Cd cadmium"  
     "Deuterium Oxide"              "D deuterium"  
     TFA                            "F Trifluoromethyl fluorines"  
     TFE                            "F Trifluoromethyl fluorines"  
   #
   _item_examples.case  DSS
   #
save_
#
save__pdbx_nmr_chem_shift_ref.rank
   _item_description.description  
;
The rank of the chemical shift reference. A primary reference is the one
used in reporting the data. A secondary reference would be the compound in the
sample or used as an external reference.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.rank"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_nmr_chem_shift_ref.ref_correction_type
   _item_description.description  
;
If a correction value is applied to calculate the reported chemical shifts
the source of the correction (pH; temperature; etc.).
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.ref_correction_type"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  temperature
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.ref_correction_type"
   _pdbx_item_description.description  "If a correction value is applied to calculate the reported chemical shifts, what is the source of the correction (pH; temperature; etc.)?"
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_chem_shift_ref.ref_correction_type"
   _pdbx_item_enumeration_details.closed_flag  no
   #
save_
#
save__pdbx_nmr_chem_shift_ref.ref_method
   _item_description.description  
;
The chemical shift reference may be either internal (the compound is located
in the sample) or external (the compound is in a container external to the sample).
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.ref_method"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_chem_shift_ref.ref_method"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_ref.ref_method"
   _pdbx_item_description.description  "The reference molecule may be either internal (the compound is within the sample) or external (the reference compound is in a separate sample or capillary tube)."
   #
   _pdbx_item_examples.name    "_pdbx_nmr_chem_shift_ref.ref_method"
   _pdbx_item_examples.case    "external (capillary)"
   _pdbx_item_examples.detail  .
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     internal  ?  
     external  ?  
     na        "not applicable"  
   #
   _item_examples.case  internal
   #
save_
#
save__pdbx_nmr_chem_shift_ref.ref_type
   _item_description.description  
;
The reference type may be either direct (against a value measured with
a chemical compound) or indirect (calculated from chemical shift ratios).
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.ref_type"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_chem_shift_ref.ref_type"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     direct    ?  
     indirect  ?  
   #
   _item_examples.case  direct
   #
save_
#
save__pdbx_nmr_chem_shift_ref.solvent
   _item_description.description  
;
Solvent used for the external reference sample.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_ref.solvent"
   _item.category_id     pdbx_nmr_chem_shift_ref
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  CHCL3
   #
save_
#
save_pdbx_nmr_chem_shift_reference
   _category.description     
;
Items in the chem_shift_reference category define a set of chemical shift referencing parameters.
;

   _category.id              pdbx_nmr_chem_shift_reference
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_chem_shift_reference.entry_id"  
     "_pdbx_nmr_chem_shift_reference.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    _pdbx_nmr_chem_shift_reference.carbon_shifts_flag       ?
    _pdbx_nmr_chem_shift_reference.details                  "External DSS sample"
    _pdbx_nmr_chem_shift_reference.entry_id                 1ABC
    _pdbx_nmr_chem_shift_reference.id                       1
    _pdbx_nmr_chem_shift_reference.label                    chemical_shift_reference_
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_chem_shift_reference
   #
save_
#
save__pdbx_nmr_chem_shift_reference.carbon_shifts_flag
   _item_description.description  
;
A value indicating if 13C chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item
is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC
chemical shift referencing parameters have been used.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_reference.carbon_shifts_flag"
   _item.category_id     pdbx_nmr_chem_shift_reference
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no                            "13C chemical shifts are not being deposited"  
     yes                           "13C chemical shifts are being deposited"  
     "yes with IUPAC referencing"  "13C chemical shifts are being deposited and the shifts are referenced using the IUPAC recommendations"  
   #
   _item_examples.case  "yes with IUPAC referencing"
   #
save_
#
save__pdbx_nmr_chem_shift_reference.details
   _item_description.description  
;
Text providing additional information regarding the reported chemical shift
referencing values or methods.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_reference.details"
   _item.category_id     pdbx_nmr_chem_shift_reference
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_nmr_chem_shift_reference.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_reference.entry_id"
   _item.category_id     pdbx_nmr_chem_shift_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2SNS
   #
save_
#
save__pdbx_nmr_chem_shift_reference.id
   _item_description.description  
;
An integer value that uniquely identifies a set of chemical shift
reference values from other sets of chemical shift referencing values.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_reference.id"
   _item.category_id     pdbx_nmr_chem_shift_reference
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_reference.id"
   _pdbx_item_description.description  "The number that uniquely identifies this set of chemical shift references from the others listed in this entry."
   #
save_
#
save__pdbx_nmr_chem_shift_reference.label
   _item_description.description  
;
A descriptive label that uniquely identifies this list of chemical shift
referencing parameters used in reporting assigned chemical shifts and other chemical
shift data.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_reference.label"
   _item.category_id     pdbx_nmr_chem_shift_reference
   _item.mandatory_code  yes
   #
   _item_default.value  chemical_shift_reference_1
   #
   _item_type.code  line
   #
   _item_examples.case  chemical_shift_reference_1
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_reference.label"
   _pdbx_item_description.description  "A name that uniquely identifies this set of chemical shift references from the others listed in this entry."
   #
save_
#
save__pdbx_nmr_chem_shift_reference.nitrogen_shifts_flag
   _item_description.description  
;
A value indicating if 15N chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item
is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC
chemical shift referencing parameters have been used.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_reference.nitrogen_shifts_flag"
   _item.category_id     pdbx_nmr_chem_shift_reference
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no                            ?  
     yes                           ?  
     "yes with IUPAC referencing"  ?  
   #
   _item_examples.case  yes
   #
save_
#
save__pdbx_nmr_chem_shift_reference.other_shifts_flag
   _item_description.description  
;
A value indicating if chemical shifts other than 1H, 13C, 15N, or 31P are being deposited.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_reference.other_shifts_flag"
   _item.category_id     pdbx_nmr_chem_shift_reference
   _item.mandatory_code  no
   #
   _item_default.value  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   ?  
     yes  ?  
   #
save_
#
save__pdbx_nmr_chem_shift_reference.phosphorus_shifts_flag
   _item_description.description  
;
A value indicating if 31P chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item
is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC
chemical shift referencing parameters have been used.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_reference.phosphorus_shifts_flag"
   _item.category_id     pdbx_nmr_chem_shift_reference
   _item.mandatory_code  no
   #
   _item_default.value  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no                            ?  
     yes                           ?  
     "yes with IUPAC referencing"  ?  
   #
save_
#
save__pdbx_nmr_chem_shift_reference.proton_shifts_flag
   _item_description.description  
;
A value indicating if 1H chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item
is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC
chemical shift referencing parameters have been used.
Please indicate yes or no$ if you are depositing 1H chemical shifts.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_reference.proton_shifts_flag"
   _item.category_id     pdbx_nmr_chem_shift_reference
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no                            ?  
     yes                           ?  
     "yes with IUPAC referencing"  ?  
   #
save_
#
save_pdbx_nmr_chem_shift_software
   _category.description     
;
Items in the chem_shift_software category provide pointers to the software category and methods category.
;

   _category.id              pdbx_nmr_chem_shift_software
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_chem_shift_software.software_id"  
     "_pdbx_nmr_chem_shift_software.entry_id"  
     "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_chem_shift_software
   #
save_
#
save__pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_assigned_chem_shift_list.id'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id"
   _item.category_id     pdbx_nmr_chem_shift_software
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_nmr_chem_shift_software.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_software.entry_id"
   _item.category_id     pdbx_nmr_chem_shift_software
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2DSX
   #
save_
#
save__pdbx_nmr_chem_shift_software.software_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_software.ordinal'
;

   #
   _item.name            "_pdbx_nmr_chem_shift_software.software_id"
   _item.category_id     pdbx_nmr_chem_shift_software
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _pdbx_item_description.name         "_pdbx_nmr_chem_shift_software.software_id"
   _pdbx_item_description.description  "Previously specified software type used to derive this set of chemical shifts."
   #
   _item_linked.child_name   "_pdbx_nmr_chem_shift_software.software_id"
   _item_linked.parent_name  "_pdbx_nmr_software.ordinal"
   #
save_
#
save_pdbx_nmr_constraint_file
   _category.description     
;
Items in the pdbx_nmr_constraint_file category record the name of the constraint file, the software used
to calculate conformers with the constraint file, and the characteristics of the constraints in the constraint file.
;

   _category.id              pdbx_nmr_constraint_file
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_constraint_file.constraint_filename"  
     "_pdbx_nmr_constraint_file.constraint_type"  
     "_pdbx_nmr_constraint_file.constraint_subtype"  
     "_pdbx_nmr_constraint_file.entry_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_constraint_file
   #
save_
#
save__pdbx_nmr_constraint_file.constraint_filename
   _item_description.description  
;
Name of the uploaded file that contains the constraint data.
;

   #
   _item.name            "_pdbx_nmr_constraint_file.constraint_filename"
   _item.category_id     pdbx_nmr_constraint_file
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  sns_constraints.txt
   #
   _pdbx_item.name            "_pdbx_nmr_constraint_file.constraint_filename"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save__pdbx_nmr_constraint_file.constraint_number
   _item_description.description  
;
Number of constraints of this type and subtype in the file.
;

   #
   _item.name            "_pdbx_nmr_constraint_file.constraint_number"
   _item.category_id     pdbx_nmr_constraint_file
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_constraint_file.constraint_number"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  2045
   #
   _item_range.minimum  0
   _item_range.maximum  .
   #
save_
#
save__pdbx_nmr_constraint_file.constraint_subtype
   _item_description.description  
;
Specific type of constraint.
;

   #
   _item.name            "_pdbx_nmr_constraint_file.constraint_subtype"
   _item.category_id     pdbx_nmr_constraint_file
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Not applicable"                      ?  
     NOE                                   ?  
     "NOE buildup"                         ?  
     "NOE not seen"                        ?  
     PRE                                   ?  
     "PRE solvent"                         ?  
     CSP                                   ?  
     "general distance"                    ?  
     "alignment tensor"                    ?  
     chirality                             ?  
     "dipolar recoupling"                  ?  
     prochirality                          ?  
     "disulfide bond"                      ?  
     "hydrogen bond"                       ?  
     "spin diffusion"                      ?  
     symmetry                              ?  
     RDC                                   ?  
     ROE                                   ?  
     peptide                               ?  
     ring                                  ?  
     J-couplings                           ?  
     "backbone chemical shifts"            ?  
     "carbon chemical shifts"              ?  
     "proton chemical shifts"              ?  
     "floating chiral stereo assignments"  ?  
     SAXS                                  ?  
     "general angle"                       ?  
     "hydrogen exchange protection"        ?  
     "metal coordination"                  ?  
     mutation                              ?  
     "radius of gyration"                  ?  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_constraint_file.constraint_subtype"  NOE                                   .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "NOE buildup"                         .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "NOE not seen"                        .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  RDC                                   .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  ROE                                   .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  PRE                                   .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "PRE solvent"                         .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  CSP                                   .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "hydrogen bond"                       .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "dipolar recoupling"                  .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "disulfide bond"                      .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "general distance"                    .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "alignment tensor"                    .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  peptide                               .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "spin diffusion"                      .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  symmetry                              .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  chirality                             .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  prochirality                          .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  ring                                  .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "Not applicable"                      .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  J-couplings                           .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "backbone chemical shifts"            .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "carbon chemical shifts"              .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "proton chemical shifts"              .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "floating chiral stereo assignments"  .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  SAXS                                  .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "general angle"                       .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "hydrogen exchange protection"        .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "metal coordination"                  .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  mutation                              .  
     "_pdbx_nmr_constraint_file.constraint_subtype"  "radius of gyration"                  .  
   #
   _item_examples.case  NOE
   #
save_
#
save__pdbx_nmr_constraint_file.constraint_type
   _item_description.description  
;
The general type of constraint (distance, torsion angle, RDC, etc.)
;

   #
   _item.name            "_pdbx_nmr_constraint_file.constraint_type"
   _item.category_id     pdbx_nmr_constraint_file
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "carbohydrate dihedral angle"              ?  
     distance                                   ?  
     "dipolar coupling"                         ?  
     "protein dihedral angle"                   ?  
     "nucleic acid dihedral angle"              ?  
     "coupling constant"                        ?  
     "chemical shift"                           ?  
     "other angle"                              ?  
     "chemical shift anisotropy"                ?  
     "hydrogen exchange"                        ?  
     "line broadening"                          ?  
     "pseudocontact shift"                      ?  
     "intervector projection angle"             ?  
     "protein peptide planarity"                ?  
     "protein other kinds of constraints"       ?  
     "nucleic acid base planarity"              ?  
     "nucleic acid other kinds of constraints"  ?  
     "peak volume"                              ?  
     "coordinate geometry"                      ?  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_constraint_file.constraint_type"  distance                                   .  
     "_pdbx_nmr_constraint_file.constraint_type"  "dipolar coupling"                         .  
     "_pdbx_nmr_constraint_file.constraint_type"  "coupling constant"                        .  
     "_pdbx_nmr_constraint_file.constraint_type"  "protein dihedral angle"                   .  
     "_pdbx_nmr_constraint_file.constraint_type"  "nucleic acid dihedral angle"              .  
     "_pdbx_nmr_constraint_file.constraint_type"  "protein peptide planarity"                .  
     "_pdbx_nmr_constraint_file.constraint_type"  "nucleic acid base planarity"              .  
     "_pdbx_nmr_constraint_file.constraint_type"  "hydrogen exchange"                        .  
     "_pdbx_nmr_constraint_file.constraint_type"  "chemical shift"                           .  
     "_pdbx_nmr_constraint_file.constraint_type"  "chemical shift anisotropy"                .  
     "_pdbx_nmr_constraint_file.constraint_type"  "pseudocontact shift"                      .  
     "_pdbx_nmr_constraint_file.constraint_type"  "line broadening"                          .  
     "_pdbx_nmr_constraint_file.constraint_type"  "intervector projection angle"             .  
     "_pdbx_nmr_constraint_file.constraint_type"  "carbohydrate dihedral angle"              .  
     "_pdbx_nmr_constraint_file.constraint_type"  "nucleic acid other kinds of constraints"  .  
     "_pdbx_nmr_constraint_file.constraint_type"  "protein other kinds of constraints"       .  
     "_pdbx_nmr_constraint_file.constraint_type"  "other angle"                              .  
     "_pdbx_nmr_constraint_file.constraint_type"  "peak volume"                              .  
     "_pdbx_nmr_constraint_file.constraint_type"  "coordinate geometry"                      .  
   #
   _item_examples.case  distance
   #
save_
#
save__pdbx_nmr_constraint_file.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_constraint_file.entry_id"
   _item.category_id     pdbx_nmr_constraint_file
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2SNS
   #
save_
#
save__pdbx_nmr_constraint_file.id
   _item_description.description  
;
Local unique identifier for the listed constraint file.
;

   #
   _item.name            "_pdbx_nmr_constraint_file.id"
   _item.category_id     pdbx_nmr_constraint_file
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nmr_constraint_file.software_name
   _item_description.description  
;
Name of the software application that the listed constraint file is used
as input.
;

   #
   _item.name            "_pdbx_nmr_constraint_file.software_name"
   _item.category_id     pdbx_nmr_constraint_file
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  XPLOR-NIH
   #
   _pdbx_item.name            "_pdbx_nmr_constraint_file.software_name"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_constraint_file.software_name"  AMBER      .  
     "_pdbx_nmr_constraint_file.software_name"  ARIA       .  
     "_pdbx_nmr_constraint_file.software_name"  CNS        .  
     "_pdbx_nmr_constraint_file.software_name"  CYANA      .  
     "_pdbx_nmr_constraint_file.software_name"  DISCOVER   .  
     "_pdbx_nmr_constraint_file.software_name"  TALOS      .  
     "_pdbx_nmr_constraint_file.software_name"  X-PLOR     .  
     "_pdbx_nmr_constraint_file.software_name"  XPLOR-NIH  .  
     "_pdbx_nmr_constraint_file.software_name"  NMR-STAR   .  
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_constraint_file.software_name"
   _pdbx_item_enumeration_details.closed_flag  no
   #
save_
#
save__pdbx_nmr_constraint_file.software_ordinal
   _item_description.description  
;
Pointer to _software.ordinal
;

   #
   _item.name            "_pdbx_nmr_constraint_file.software_ordinal"
   _item.category_id     pdbx_nmr_constraint_file
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.details
   _item_description.description  
;
General details describing conditions of both the sample and the environment
during measurements.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.details"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
The high salinity of the sample may have contributed to overheating of the sample during experiments with long saturation periods like the TOCSY experiments.
;

   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.ionic_strength_err
   _item_description.description  
;
Estimate of the standard error for the value for the sample ionic strength.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.ionic_strength_err"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.2
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample_conditions.ionic_strength_err"
   _pdbx_item_description.description  "Estimate of the standard error for the sample ionic strength."
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.ionic_strength_units
   _item_description.description  
;
Units for the value of the sample condition ionic strength..
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.ionic_strength_units"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.ionic_strength_units"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample_conditions.ionic_strength_units"
   _pdbx_item_description.description  "Units of the sample condition ionic strength."
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     M              ?  
     mM             ?  
     "Not defined"  ?  
   #
   _item_examples.case  M
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.label
   _item_description.description  
;
A descriptive label that uniquely identifies this set of sample conditions.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.label"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.label"
   _pdbx_item.mandatory_code  yes
   #
   _item_default.value  sample_conditions_1
   #
   _item_type.code  line
   #
   _item_examples.case  conditions_1
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample_conditions.label"
   _pdbx_item_description.description  "A name that uniquely identifies this set of sample conditions from the others listed in the entry."
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.pH_err
   _item_description.description  
;
Estimate of the standard error for the value for the sample pH.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.pH_err"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.05
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample_conditions.pH_err"
   _pdbx_item_description.description  "Estimate of the standard error for the sample pH."
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.pH_units
   _item_description.description  
;
Units for the value of the sample condition pH.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.pH_units"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.pH_units"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample_conditions.pH_units"
   _pdbx_item_description.description  "Units of the sample condition pH."
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     pH             ?  
     pD             ?  
     pH*            ?  
     "Not defined"  ?  
   #
   _item_examples.case  pH
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.pressure_err
   _item_description.description  
;
Estimate of the standard error for the value for the sample pressure.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.pressure_err"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.01
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample_conditions.pressure_err"
   _pdbx_item_description.description  "Estimate of the standard error for the sample pressure."
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.temperature_err
   _item_description.description  
;
Estimate of the standard error for the value for the sample temperature.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.temperature_err"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.2
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl_sample_conditions.temperature_err"
   _pdbx_item_description.description  "Estimate of the standard error for the sample temperature."
   #
save_
#
save__pdbx_nmr_exptl_sample_conditions.temperature_units
   _item_description.description  
;
Units for the value of the sample condition temperature.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample_conditions.temperature_units"
   _item.category_id     pdbx_nmr_exptl_sample_conditions
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_exptl_sample_conditions.temperature_units"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_enumeration.name    "_pdbx_nmr_exptl_sample_conditions.temperature_units"
   _pdbx_item_enumeration.value   K
   _pdbx_item_enumeration.detail  kelvin
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     K              Kelvin      
     C              Centigrade  
     "Not defined"  ?           
   #
   _item_examples.case  K
   #
save_
#
save__pdbx_nmr_exptl.spectrometer_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_spectrometer.spectrometer_id'
;

   #
   _item.name            "_pdbx_nmr_exptl.spectrometer_id"
   _item.category_id     pdbx_nmr_exptl
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item.name            "_pdbx_nmr_exptl.spectrometer_id"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl.spectrometer_id"
   _pdbx_item_description.description  "The previously specified NMR spectrometer ID and information identifying the spectrometer used for each of these experiments."
   #
save_
#
save__pdbx_nmr_exptl.sample_state
   _item_description.description  
;
Physical state of the sample either anisotropic or isotropic.
;

   #
   _item.name            "_pdbx_nmr_exptl.sample_state"
   _item.category_id     pdbx_nmr_exptl
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_exptl.sample_state"
   _pdbx_item.mandatory_code  yes
   #
   _item_default.value  isotropic
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_exptl.sample_state"
   _pdbx_item_description.description  "Physical state of the sample, either anisotropic or isotropic."
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     isotropic    ?  
     anisotropic  ?  
   #
   _item_examples.case  isotropic
   #
save_
#
save__pdbx_nmr_sample_details.label
   _item_description.description  
;
A value that uniquely identifies this sample from the other samples listed
in the entry.
;

   #
   _item.name            "_pdbx_nmr_sample_details.label"
   _item.category_id     pdbx_nmr_sample_details
   _item.mandatory_code  no
   #
   _item_default.value  sample_1
   #
   _item_type.code  line
   #
   _item_examples.case  15N_sample
   #
   _pdbx_item.name            "_pdbx_nmr_sample_details.label"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_sample_details.label"
   _pdbx_item_description.description  "A name that uniquely identifies this sample from the others listed in the entry."
   #
save_
#
save__pdbx_nmr_sample_details.type
   _item_description.description  
;
A descriptive term for the sample that defines the general physical properties
of the sample.
;

   #
   _item.name            "_pdbx_nmr_sample_details.type"
   _item.category_id     pdbx_nmr_sample_details
   _item.mandatory_code  no
   #
   _item_default.value  solution
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_sample_details.type"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_sample_details.type"
   _pdbx_item_description.description  "The term that best describes the general physical properties of the sample."
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     solution                  ?  
     solid                     ?  
     bicelle                   ?  
     emulsion                  ?  
     fiber                     "solid-state fiber sample"  
     "filamentous virus"       ?  
     "gel solution"            "gel samples used for solution NMR"  
     "gel solid"               "gel samples used for solid-state NMR"  
     liposome                  ?  
     membrane                  ?  
     micelle                   ?  
     "lyophilized powder"      ?  
     "oriented membrane film"  ?  
     "fibrous protein"         ?  
     "polycrystalline powder"  ?  
     "reverse micelle"         ?  
     "single crystal"          ?  
   #
   _item_examples.case  bicelle
   #
save_
#
save__pdbx_nmr_sample_details.details
   _item_description.description  
;
Brief description of the sample providing additional information not captured by other items in the category.
;

   #
   _item.name            "_pdbx_nmr_sample_details.details"
   _item.category_id     pdbx_nmr_sample_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
The added glycerol was used to raise the viscosity of the solution to 1.05 poisson.
;

   #
   _pdbx_item_description.name         "_pdbx_nmr_sample_details.details"
   _pdbx_item_description.description  "Brief description of the sample, providing additional information not captured by other items in the category."
   #
save_
#
save_pdbx_nmr_software_task
   _category.description     
;
Items in the pdbx_nmr_software_task category provide information about software workflow in the NMR experiment.
;

   _category.id              pdbx_nmr_software_task
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_software_task.entry_id"  
     "_pdbx_nmr_software_task.software_ordinal"  
     "_pdbx_nmr_software_task.task"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
save_
#
save__pdbx_nmr_software_task.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_software_task.entry_id"
   _item.category_id     pdbx_nmr_software_task
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2SNS
   #
save_
#
save__pdbx_nmr_software_task.software_ordinal
   _item_description.description  
;
Pointer to _software.ordinal
;

   #
   _item.name            "_pdbx_nmr_software_task.software_ordinal"
   _item.category_id     pdbx_nmr_software_task
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_nmr_software_task.task
   _item_description.description  
;
A word or brief phrase that describes the task that a software application
was used to carry out.
;

   #
   _item.name            "_pdbx_nmr_software_task.task"
   _item.category_id     pdbx_nmr_software_task
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_software_task.task"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     collection                    ?  
     "chemical shift assignment"   ?  
     "chemical shift calculation"  ?  
     "data analysis"               ?  
     "geometry optimization"       ?  
     "peak picking"                ?  
     processing                    ?  
     refinement                    ?  
     "structure solution"          ?  
   #
   _item_examples.case  "chemical shift assignment"
   #
save_
#
save_pdbx_nmr_spectral_dim
   _category.description     
;
Items in the spectral_dim category describe the parameters of each dimension in the NMR experiment used to generate the spectral peak list.
;

   _category.id              pdbx_nmr_spectral_dim
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_spectral_dim.id"  
     "_pdbx_nmr_spectral_dim.atom_type"  
     "_pdbx_nmr_spectral_dim.spectral_region"  
     "_pdbx_nmr_spectral_dim.entry_id"  
     "_pdbx_nmr_spectral_dim.spectral_peak_list_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_spectral_dim
   #
save_
#
save__pdbx_nmr_spectral_dim.id
   _item_description.description  
;
An integer value that specifies the dimension of a multidimensional NMR
spectrum.
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.id"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  2
   #
save_
#
save__pdbx_nmr_spectral_dim.atom_type
   _item_description.description  
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, N, P, etc).
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.atom_type"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  C
   #
   _pdbx_item.name            "_pdbx_nmr_spectral_dim.atom_type"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save__pdbx_nmr_spectral_dim.atom_isotope_number
   _item_description.description  
;
The mass number for the specified atom.
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.atom_isotope_number"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  13
   #
save_
#
save__pdbx_nmr_spectral_dim.spectral_region
   _item_description.description  
;
A code defining the type of nuclei that would be expected to be observed
in the spectral region observed in the dimension of the spectrum.
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.spectral_region"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  CA
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_nmr_spectral_dim.spectral_region"  H            .  
     "_pdbx_nmr_spectral_dim.spectral_region"  HN           .  
     "_pdbx_nmr_spectral_dim.spectral_region"  H-aromatic   .  
     "_pdbx_nmr_spectral_dim.spectral_region"  H-aliphatic  .  
     "_pdbx_nmr_spectral_dim.spectral_region"  H-methyl     .  
     "_pdbx_nmr_spectral_dim.spectral_region"  N            .  
     "_pdbx_nmr_spectral_dim.spectral_region"  C            .  
     "_pdbx_nmr_spectral_dim.spectral_region"  CO           .  
     "_pdbx_nmr_spectral_dim.spectral_region"  C-aromatic   .  
     "_pdbx_nmr_spectral_dim.spectral_region"  C-aliphatic  .  
     "_pdbx_nmr_spectral_dim.spectral_region"  CA           .  
     "_pdbx_nmr_spectral_dim.spectral_region"  CB           .  
     "_pdbx_nmr_spectral_dim.spectral_region"  C-methyl     .  
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_spectral_dim.spectral_region"
   _pdbx_item_enumeration_details.closed_flag  no
   #
save_
#
save__pdbx_nmr_spectral_dim.magnetization_linkage_id
   _item_description.description  
;
The magnetization linkage ID is used to designate dimensions of a multidimensional
NMR experiment where the nuclei observed in the dimensions are directly
linked by a one bond scalar coupling. For example, the amide proton and amide
nitrogen in an 1H-15N HSQC experiment.
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.magnetization_linkage_id"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_nmr_spectral_dim.sweep_width
   _item_description.description  
;
The width of the spectral window observed in Hz.
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.sweep_width"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  6132.234
   #
   _pdbx_item.name            "_pdbx_nmr_spectral_dim.sweep_width"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_nmr_spectral_dim.sweep_width"
   _pdbx_item_description.description  "The width of the spectral window observed in Hz or ppm."
   #
save_
#
save__pdbx_nmr_spectral_dim.encoding_code
   _item_description.description  
;
Code describing how information from one spectral dimension has been encoded
in another dimension in for example a reduced dimensionality experiment.
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.encoding_code"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "CO in CA"
   #
save_
#
save__pdbx_nmr_spectral_dim.encoded_source_dimension_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_spectral_dim.id'. The spectral dimension in a reduced dimensionality experiment that is the
source of the magnetization that has been encoded.
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.encoded_source_dimension_id"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  3
   #
save_
#
save__pdbx_nmr_spectral_dim.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.entry_id"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2DSX
   #
save_
#
save__pdbx_nmr_spectral_dim.spectral_peak_list_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_spectral_peak_list.id'
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.spectral_peak_list_id"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save_pdbx_nmr_spectral_peak_list
   _category.description     
;
Items in the pdbx_nmr_spectral_peak_list category provide information about a list of reported spectral peak characteristic values.
;

   _category.id              pdbx_nmr_spectral_peak_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_spectral_peak_list.entry_id"  
     "_pdbx_nmr_spectral_peak_list.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_spectral_peak_list
   #
save_
#
save__pdbx_nmr_spectral_peak_list.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.entry_id"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2dsx
   #
save_
#
save__pdbx_nmr_spectral_peak_list.id
   _item_description.description  
;
Unique identifier for a spectral peak list in an entry.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_pdbx_nmr_spectral_peak_list.id"                         pdbx_nmr_spectral_peak_list      yes  
     "_pdbx_nmr_spectral_dim.spectral_peak_list_id"            pdbx_nmr_spectral_dim            yes  
     "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id"  pdbx_nmr_spectral_peak_software  yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_pdbx_nmr_spectral_dim.spectral_peak_list_id"            "_pdbx_nmr_spectral_peak_list.id"  
     "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id"  "_pdbx_nmr_spectral_peak_list.id"  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nmr_spectral_peak_list.data_file_name
   _item_description.description  
;
The name of the file submitted with a deposition that contains the quantitative
data for a spectral peak list.
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.data_file_name"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_spectral_peak_list.data_file_name"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save__pdbx_nmr_spectral_peak_list.solution_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_exptl_sample.solution_id'
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.solution_id"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nmr_spectral_peak_list.conditions_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id'
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.conditions_id"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nmr_spectral_peak_list.experiment_id
   _item_description.description  
;
 Pointer to '_pdbx_nmr_exptl.experiment_id'
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.experiment_id"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_pdbx_nmr_spectral_peak_list.experiment_id"
   _pdbx_item_description.description  "Name of the NMR experiment in which the above peak list is obtained."
   #
save_
#
save__pdbx_nmr_spectral_peak_list.number_of_spectral_dimensions
   _item_description.description  
;
Number of dimension in the spectrum from which the peak list was extracted.
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.number_of_spectral_dimensions"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  3
   #
save_
#
save__pdbx_nmr_spectral_peak_list.details
   _item_description.description  
;
Text describing the reported list of spectral peaks.
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.details"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_nmr_spectral_peak_list.text_data_format
   _item_description.description  
;
The data format used to represent the spectral peak data as ASCII text
in the text block that is the value to the '_Spectral_peak_list.Text_data' tag.
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.text_data_format"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_nmr_spectral_peak_software
   _category.description     
;
Items in the pdbx_nmr_spectral_peak_software category provide pointers to the software category
and methods category where descriptions of software applications and methods can be found.
;

   _category.id              pdbx_nmr_spectral_peak_software
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_spectral_peak_software.software_id"  
     "_pdbx_nmr_spectral_peak_software.entry_id"  
     "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_spectral_peak_software
   #
save_
#
save__pdbx_nmr_spectral_peak_software.software_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_software.ordinal'
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_software.software_id"
   _item.category_id     pdbx_nmr_spectral_peak_software
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_pdbx_nmr_spectral_peak_software.software_id"
   _pdbx_item_description.description  "Name of the software used for analyzing this peak list."
   #
   _item_linked.child_name   "_pdbx_nmr_spectral_peak_software.software_id"
   _item_linked.parent_name  "_pdbx_nmr_software.ordinal"
   #
save_
#
save__pdbx_nmr_spectral_peak_software.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_software.entry_id"
   _item.category_id     pdbx_nmr_spectral_peak_software
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2DSX
   #
save_
#
save__pdbx_nmr_spectral_peak_software.spectral_peak_list_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_spectral_peak_list.id'
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id"
   _item.category_id     pdbx_nmr_spectral_peak_software
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nmr_spectrometer.details
   _item_description.description  
;
A text description of the NMR spectrometer.
;

   #
   _item.name            "_pdbx_nmr_spectrometer.details"
   _item.category_id     pdbx_nmr_spectrometer
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_pdbx_nmr_spectrometer.details"
   _pdbx_item_description.description  "Further details about the NMR spectrometer."
   #
save_
#
save_pdbx_nmr_systematic_chem_shift_offset
   _category.description     
;
Items in the pdbx_nmr_systematic_chem_shift_offset category define chemical shift offsets that systematically affect all chemical shifts in a set of assigned chemical shifts for a specific nuclei.
;

   _category.id              pdbx_nmr_systematic_chem_shift_offset
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_systematic_chem_shift_offset.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_systematic_chem_shift_offset
   #
save_
#
save__pdbx_nmr_systematic_chem_shift_offset.type
   _item_description.description  
;
The kind of chemical shift offset that should be applied to all chemical
shifts observed for a specific type of atom.
;

   #
   _item.name            "_pdbx_nmr_systematic_chem_shift_offset.type"
   _item.category_id     pdbx_nmr_systematic_chem_shift_offset
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_systematic_chem_shift_offset.type"
   _pdbx_item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "TROSY offset"           ?  
     "2H isotope effect"      ?  
     "13C isotope effect"     ?  
     "15N isotope effect"     ?  
     "SAIL isotope labeling"  ?  
   #
   _item_examples.case  "TROSY effect"
   #
save_
#
save__pdbx_nmr_systematic_chem_shift_offset.atom_type
   _item_description.description  
;
The kind of atom to which the chemical shift offset value applies.
;

   #
   _item.name            "_pdbx_nmr_systematic_chem_shift_offset.atom_type"
   _item.category_id     pdbx_nmr_systematic_chem_shift_offset
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_nmr_systematic_chem_shift_offset.atom_type"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_enumeration_details.name         "_pdbx_nmr_systematic_chem_shift_offset.atom_type"
   _pdbx_item_enumeration_details.closed_flag  no
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "amide protons"                ?  
     "amide nitrogens"              ?  
     "all nitrogen bonded protons"  ?  
     "all nitrogens"                ?  
     "all 1H"                       ?  
     "all 13C"                      ?  
     "all 15N"                      ?  
     "all 19F"                      ?  
     "all 31P"                      ?  
   #
   _item_examples.case  "amide nitrogens"
   #
save_
#
save__pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number
   _item_description.description  
;
Mass number for the atom defined by the '.Atom_type' tag with a systematic
chemical shift offset.
;

   #
   _item.name            "_pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number"
   _item.category_id     pdbx_nmr_systematic_chem_shift_offset
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _pdbx_item_description.name         "_pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number"
   _pdbx_item_description.description  "Mass number for the defined atom type."
   #
save_
#
save__pdbx_nmr_systematic_chem_shift_offset.val
   _item_description.description  
;
Chemical shift value that has been applied to all of the reported chemical
shifts to bring their values in line with values expected to be observed for
the chemical shift referencing that was used.
;

   #
   _item.name            "_pdbx_nmr_systematic_chem_shift_offset.val"
   _item.category_id     pdbx_nmr_systematic_chem_shift_offset
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.75
   #
   _pdbx_item.name            "_pdbx_nmr_systematic_chem_shift_offset.val"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_pdbx_nmr_systematic_chem_shift_offset.val"
   _pdbx_item_description.description  "Value applied to the reported chemical shifts to convert to expected chemical shifts."
   #
save_
#
save__pdbx_nmr_systematic_chem_shift_offset.val_err
   _item_description.description  
;
Error in the reported chemical shift offset value used.
;

   #
   _item.name            "_pdbx_nmr_systematic_chem_shift_offset.val_err"
   _item.category_id     pdbx_nmr_systematic_chem_shift_offset
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.0067
   #
save_
#
save__pdbx_nmr_systematic_chem_shift_offset.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_systematic_chem_shift_offset.entry_id"
   _item.category_id     pdbx_nmr_systematic_chem_shift_offset
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2DSX
   #
save_
#
save__pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id
   _item_description.description  
;
Pointer to '_pdbx_nmr_assigned_chem_shift_list.id'
;

   #
   _item.name            "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id"
   _item.category_id     pdbx_nmr_systematic_chem_shift_offset
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_nmr_systematic_chem_shift_offset.ordinal
   _item_description.description  
;
An ordinal identifier uniquely identifying records in the pdbx_nmr_systematic_chem_shift_offset category.
;

   #
   _item.name            "_pdbx_nmr_systematic_chem_shift_offset.ordinal"
   _item.category_id     pdbx_nmr_systematic_chem_shift_offset
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save_pdbx_nmr_upload
   _category.description     
;
Items in the pdbx_nmr_upload category provide information about the data files uploaded by a depositor using the deposition system.
;

   _category.id              pdbx_nmr_upload
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nmr_upload.entry_id"  
     "_pdbx_nmr_upload.data_file_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     nmr_group        
     pdbx_group       
   #
save_
#
save__pdbx_nmr_upload.data_file_id
   _item_description.description  
;
Unique code assigned to the file being uploaded by the depositor and that
contains data that will be incorporated into this entry.
;

   #
   _item.name            "_pdbx_nmr_upload.data_file_id"
   _item.category_id     pdbx_nmr_upload
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nmr_upload.data_file_name
   _item_description.description  
;
The directory path and file name for the data file that is to be uploaded.
;

   #
   _item.name            "_pdbx_nmr_upload.data_file_name"
   _item.category_id     pdbx_nmr_upload
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  t1_relaxation_1.txt
   #
save_
#
save__pdbx_nmr_upload.data_file_category
   _item_description.description  
;
This item defines the kind of data in the file uploaded for deposition.
;

   #
   _item.name            "_pdbx_nmr_upload.data_file_category"
   _item.category_id     pdbx_nmr_upload
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     assigned_chemical_shifts          .  
     coupling_constants                .  
     spectral_peak_list                .  
     resonance_linker                  .  
     chem_shift_isotope_effect         .  
     chem_shift_interaction_diff       .  
     chem_shift_anisotropy             .  
     theoretical_chem_shifts           .  
     chem_shifts_calc_type             .  
     RDCs                              .  
     dipolar_couplings                 .  
     spectral_density_values           .  
     other_data_types                  .  
     chemical_rates                    .  
     H_exch_rates                      .  
     H_exch_protection_factors         .  
     homonucl_NOEs                     .  
     heteronucl_NOEs                   .  
     heteronucl_T1_relaxation          .  
     heteronucl_T1rho_relaxation       .  
     heteronucl_T2_relaxation          .  
     auto_relaxation                   .  
     dipole_dipole_relaxation          .  
     dipole_dipole_cross_correlations  .  
     dipole_CSA_cross_correlations     .  
     order_parameters                  .  
     pH_titration                      .  
     pH_param_list                     .  
     D_H_fractionation_factors         .  
     binding_data                      .  
     binding_param_list                .  
     deduced_secd_struct_features      .  
     deduced_hydrogen_bonds            .  
     conformer_statistics              .  
     constraint_statistics             .  
     representative_conformer          .  
     conformer_family_coord_set        .  
     force_constants                   .  
     angular_order_parameters          .  
     tertiary_struct_elements          .  
     secondary_structs                 .  
     bond_annotation                   .  
     structure_interactions            .  
     other_struct_features             .  
     tensor                            .  
     interatomic_distance              .  
     general_distance_constraints      .  
     distance_constraints              .  
     floating_chiral_stereo_assign     .  
     torsion_angle_constraints         .  
     RDC_constraints                   .  
     J_three_bond_constraints          .  
     CA_CB_chem_shift_constraints      .  
     H_chem_shift_constraints          .  
     other_constraints                 .  
   #
save_
#
save__pdbx_nmr_upload.data_file_syntax
   _item_description.description  
;
The syntax or format of the file that is uploaded.
;

   #
   _item.name            "_pdbx_nmr_upload.data_file_syntax"
   _item.category_id     pdbx_nmr_upload
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "NMR-STAR 3.1"  ?  
     "NMR-STAR 2.1"  ?  
     AMBER           ?  
     XPLOR           ?  
     TALOS           ?  
     CYANA           ?  
   #
   _item_examples.case  "NMR-STAR v3"
   #
save_
#
save__pdbx_nmr_upload.entry_id
   _item_description.description  
;
Pointer to '_entry.id'
;

   #
   _item.name            "_pdbx_nmr_upload.entry_id"
   _item.category_id     pdbx_nmr_upload
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  2DSX
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.label
   _item_description.description  
;
A descriptive label that uniquely identifies a list of reported assigned chemical shifts.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.label"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_assigned_chem_shift_list.label"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_nmr_assigned_chem_shift_list.label"
   _pdbx_item_description.description  "A name that uniquely identifies this chemical shift list from the others listed in the entry."
   #
   _item_examples.case  "assigned chem shift set 1"
   #
save_
#
save__pdbx_nmr_assigned_chem_shift_list.conditions_label
   _item_description.description  
;
Pointer to 'pdbx_nmr_exptl_sample_conditions.label'.
;

   #
   _item.name            "_pdbx_nmr_assigned_chem_shift_list.conditions_label"
   _item.category_id     pdbx_nmr_assigned_chem_shift_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "sample conditions one"
   #
save_
#
save__pdbx_nmr_spectral_peak_list.label
   _item_description.description  
;
A descriptive label that uniquely identifies a list of reported spectral peaks.
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.label"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_nmr_spectral_peak_list.label"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "peak list 1"
   #
save_
#
save__pdbx_nmr_spectral_peak_list.conditions_label
   _item_description.description  
;
Pointer to 'pdbx_nmr_exptl_sample_conditions.label'.
;

   #
   _item.name            "_pdbx_nmr_spectral_peak_list.conditions_label"
   _item.category_id     pdbx_nmr_spectral_peak_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "sample conditions one"
   #
save_
#
save__struct_site.pdbx_auth_asym_id
   _item_description.description  
;              A component of the identifier for the ligand in the site.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site.pdbx_auth_asym_id"
   _item.category_id     struct_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_site.pdbx_auth_comp_id
   _item_description.description  
;              A component of the identifier for the ligand in the site.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site.pdbx_auth_comp_id"
   _item.category_id     struct_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_site.pdbx_auth_seq_id
   _item_description.description  
;              A component of the identifier for the ligand in the site.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_site.pdbx_auth_seq_id"
   _item.category_id     struct_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__struct_site.pdbx_auth_ins_code
   _item_description.description  "         PDB insertion code for the ligand in the site."
   #
   _item.name            "_struct_site.pdbx_auth_ins_code"
   _item.category_id     struct_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_pdbx_chem_comp_subcomponent_struct_conn
   _category.description     
;              Data items in the pdbx_chem_comp_subcomponent_struct_conn
               list the chemical interactions among the subcomponents in
               the chemical component.
;

   _category.id              pdbx_chem_comp_subcomponent_struct_conn
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_subcomponent_struct_conn.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
#
loop_
_pdbx_chem_comp_subcomponent_struct_conn.id
_pdbx_chem_comp_subcomponent_struct_conn.type
_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1
_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1
_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1
_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1
_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2
_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2
_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2
_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2
  1  covale  1 BGC    1  " O4"   1  BGC    2  " C1"
  2  covale  1 BGC    2  " O4"   1  BGC    3  " C1"
  3  covale  1 BGC    3  " O4"   1  BGC    4  " C1"
  4  covale  1 BGC    4  " O4"   1  BGC    5  " C1"
  5  covale  1 BGC    5  " O4"   1  BGC    6  " C1"
  6  covale  1 BGC    6  " O4"   1  BGC    7  " C1"
  7  covale  1 BGC    7  " O4"   1  BGC    8  " C1"
#
;

   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.id
   _item_description.description  "              Ordinal index for the interactions listed in this category."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.id"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.type
   _item_description.description  "              The chemical or structural type of the interaction."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.type"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     covale            "covalent bond"  
     disulf            "disulfide bridge"  
     hydrog            "hydrogen bond"  
     metalc            "metal coordination"  
     mismat            "mismatched base pairs"  
     saltbr            "ionic interaction"  
     covale_base       "covalent modification of a nucleotide base"  
     covale_sugar      "covalent modification of a nucleotide sugar"  
     covale_phosphate  "covalent modification of a nucleotide phosphate"  
   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.entity_id_1
   _item_description.description  "              The entity identifier for the first atom in the interaction."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1"
   _item_linked.parent_name  "_chem_comp_atom.pdbx_component_entity_id"
   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.entity_id_2
   _item_description.description  "              The entity identifier for the second atom in the interaction."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2"
   _item_linked.parent_name  "_chem_comp_atom.pdbx_component_entity_id"
   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.atom_id_1
   _item_description.description  "              The atom identifier for the first atom in the interaction."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1"
   _item_linked.parent_name  "_chem_comp_atom.pdbx_component_atom_id"
   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.atom_id_2
   _item_description.description  "              The atom identifier for the second atom in the interaction."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2"
   _item_linked.parent_name  "_chem_comp_atom.pdbx_component_atom_id"
   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.comp_id_1
   _item_description.description  "              The component identifier for the first atom in the interaction."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1"
   _item_linked.parent_name  "_chem_comp_atom.pdbx_component_comp_id"
   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.comp_id_2
   _item_description.description  "              The component identifier for the second atom in the interaction."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2"
   _item_linked.parent_name  "_chem_comp_atom.pdbx_component_comp_id"
   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.seq_id_1
   _item_description.description  "              The positional index for the first atom in the interaction."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1"
   _item_linked.parent_name  "_chem_comp_atom.pdbx_residue_numbering"
   #
save_
#
save__pdbx_chem_comp_subcomponent_struct_conn.seq_id_2
   _item_description.description  "              The positional index for the first atom in the interaction."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2"
   _item.category_id     pdbx_chem_comp_subcomponent_struct_conn
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2"
   _item_linked.parent_name  "_chem_comp_atom.pdbx_residue_numbering"
   #
save_
#
save_pdbx_chem_comp_subcomponent_entity_list
   _category.description     
;              Data items in the pdbx_chem_comp_subcomponent_entity_list category
               list the constituent chemical entities and entity features in this chemical component.
;

   _category.id              pdbx_chem_comp_subcomponent_entity_list
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_subcomponent_entity_list.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
#
loop_
_pdbx_chem_comp_subcomponent_entity_list.id
_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id
_pdbx_chem_comp_subcomponent_entity_list.class
_pdbx_chem_comp_subcomponent_entity_list.type
  1  CE8 polymer saccharide
;

   #
save_
#
save__pdbx_chem_comp_subcomponent_entity_list.id
   _item_description.description  "              Ordinal index for the entities listed in this category."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_entity_list.id"
   _item.category_id     pdbx_chem_comp_subcomponent_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_subcomponent_entity_list.parent_comp_id
   _item_description.description  "              The parent component identifier corresponding to this entity."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id"
   _item.category_id     pdbx_chem_comp_subcomponent_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_chem_comp_subcomponent_entity_list.type
   _item_description.description  "              Defines the type of the entity."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_entity_list.type"
   _item.category_id     pdbx_chem_comp_subcomponent_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "D-peptide linking"                 .  
     "L-peptide linking"                 .  
     "D-peptide NH3 amino terminus"      .  
     "L-peptide NH3 amino terminus"      .  
     "D-peptide COOH carboxy terminus"   .  
     "L-peptide COOH carboxy terminus"   .  
     "DNA linking"                       .  
     "RNA linking"                       .  
     "L-RNA linking"                     .  
     "L-DNA linking"                     .  
     "DNA OH 5 prime terminus"           .  
     "RNA OH 5 prime terminus"           .  
     "DNA OH 3 prime terminus"           .  
     "RNA OH 3 prime terminus"           .  
     "D-saccharide 1,4 and 1,4 linking"  .  
     "L-saccharide 1,4 and 1,4 linking"  .  
     "D-saccharide 1,4 and 1,6 linking"  .  
     "L-saccharide 1,4 and 1,6 linking"  .  
     L-saccharide                        .  
     D-saccharide                        .  
     saccharide                          .  
     non-polymer                         .  
     "peptide linking"                   .  
     peptide-like                        .  
     "L-gamma-peptide, C-delta linking"  "Iso-peptide linking L-gamma peptide"  
     "D-gamma-peptide, C-delta linking"  "Iso-peptide linking D-gamma peptide"  
     "L-beta-peptide, C-gamma linking"   "Iso-peptide linking L-beta peptide"  
     "D-beta-peptide, C-gamma linking"   "Iso-peptide linking D-beta peptide"  
     other                               .  
   #
save_
#
save__pdbx_chem_comp_subcomponent_entity_list.class
   _item_description.description  "              Defines the predominant linking type of the entity."
   #
   _item.name            "_pdbx_chem_comp_subcomponent_entity_list.class"
   _item.category_id     pdbx_chem_comp_subcomponent_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     polymer      "entity is a polymer"  
     non-polymer  "entity is not a polymer"  
     macrolide    "entity is a macrolide"  
     water        "water in the solvent model"  
   #
save_
#
save__chem_comp_atom.pdbx_component_entity_id
   _item_description.description  
;              A reference to entity identifier in data  category
               pdbx_chem_comp_subcomponent_entity_list.
;

   #
   _item.name            "_chem_comp_atom.pdbx_component_entity_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__chem_comp.pdbx_number_subcomponents
   _item_description.description  "              The number of subcomponents represented in this component."
   #
   _item.name            "_chem_comp.pdbx_number_subcomponents"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_entity_src_nat
   _category.description     
;              Data items in the ENTITY_SRC_NAT category record details of
               the source from which the entity was obtained in cases
               where the entity was isolated directly from a natural tissue.
;

   _category.id              entity_src_nat
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_entity_src_nat.entity_id"  
     "_entity_src_nat.pdbx_src_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _entity_src_nat.entity_id
    _entity_src_nat.pdbx_src_id
    _entity_src_nat.common_name
    _entity_src_nat.genus
    _entity_src_nat.species
    _entity_src_nat.details
     2   1 'bacteria'  'Actinomycetes' '?'
    ;    Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka
         Prefecture University, and provided to us by Dr. Ben
         Dunn, University of Florida, and Dr. J. Kay, University
         of Wales.
    ;
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  entity_src_nat
   #
save_
#
save_entity_src_gen
   _category.description     
;              Data items in the ENTITY_SRC_GEN category record details of
               the source from which the entity was obtained in cases
               where the source was genetically manipulated.  The
               following are treated separately:  items pertaining to the tissue
               from which the gene was obtained, items pertaining to the host
               organism for gene expression and items pertaining to the actual
               producing organism (plasmid).
;

   _category.id              entity_src_gen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_entity_src_gen.entity_id"  
     "_entity_src_gen.pdbx_src_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 5HVP and laboratory records for the
                structure corresponding to PDB entry 5HVP.
;

   _category_examples.case    
;
    loop_
    _entity_src_gen.entity_id
    _entity_src_gen.pdbx_src_id
    _entity_src_gen.gene_src_common_name
    _entity_src_gen.gene_src_genus
    _entity_src_gen.gene_src_species
    _entity_src_gen.gene_src_strain
    _entity_src_gen.host_org_common_name
    _entity_src_gen.host_org_genus
    _entity_src_gen.host_org_species
    _entity_src_gen.plasmid_name
     1  1 'HIV-1'  '?'  '?'  'NY-5'
        'bacteria'  'Escherichia'  'coli'  'pB322'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  entity_src_gen
   #
save_
#
save_pdbx_entity_src_syn
   _category.description     
;            The data items in category PDBX_ENTITY_SRC_SYN record the source details
             about chemically synthesized molecules.
;

   _category.id              pdbx_entity_src_syn
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_src_syn.entity_id"  
     "_pdbx_entity_src_syn.pdbx_src_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  pdbx_entity_src_syn
   #
save_
#
save__entity_src_gen.pdbx_src_id
   _item_description.description  "              This data item is an ordinal identifier for entity_src_gen data records."
   #
   _item.name            "_entity_src_gen.pdbx_src_id"
   _item.category_id     entity_src_gen
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_default.value  1
   #
save_
#
save__entity_src_gen.pdbx_alt_source_flag
   _item_description.description  
;              This data item identifies cases in which an alternative source
               modeled.
;

   #
   _item.name            "_entity_src_gen.pdbx_alt_source_flag"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_default.value  sample
   #
   loop_
   _item_enumeration.value
     sample  
     model   
   #
save_
#
save__entity_src_gen.pdbx_seq_type
   _item_description.description  "              This data item povides additional information about the sequence type."
   #
   _item.name            "_entity_src_gen.pdbx_seq_type"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "N-terminal tag"  
     "C-terminal tag"  
     "Biological sequence"  
     Linker  
   #
save_
#
save__entity_src_gen.pdbx_beg_seq_num
   _item_description.description  
;              The beginning polymer sequence position for the polymer section corresponding
               to this source.

               A reference to the sequence position in the entity_poly category.
;

   #
   _item.name            "_entity_src_gen.pdbx_beg_seq_num"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__entity_src_gen.pdbx_end_seq_num
   _item_description.description  
;              The ending polymer sequence position for the polymer section corresponding
               to this source.

               A reference to the sequence position in the entity_poly category.
;

   #
   _item.name            "_entity_src_gen.pdbx_end_seq_num"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__entity_src_nat.pdbx_src_id
   _item_description.description  "              This data item is an ordinal identifier for entity_src_nat data records."
   #
   _item.name            "_entity_src_nat.pdbx_src_id"
   _item.category_id     entity_src_nat
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_default.value  1
   #
save_
#
save__entity_src_nat.pdbx_alt_source_flag
   _item_description.description  
;              This data item identifies cases in which an alternative source
               modeled.
;

   #
   _item.name            "_entity_src_nat.pdbx_alt_source_flag"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_default.value  sample
   #
   loop_
   _item_enumeration.value
     sample  
     model   
   #
save_
#
save__entity_src_nat.pdbx_beg_seq_num
   _item_description.description  
;              The beginning polymer sequence position for the polymer section corresponding
               to this source.

               A reference to the sequence position in the entity_poly category.
;

   #
   _item.name            "_entity_src_nat.pdbx_beg_seq_num"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__entity_src_nat.pdbx_end_seq_num
   _item_description.description  
;              The ending polymer sequence position for the polymer section corresponding
               to this source.

               A reference to the sequence position in the entity_poly category.
;

   #
   _item.name            "_entity_src_nat.pdbx_end_seq_num"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_syn.pdbx_src_id
   _item_description.description  "              This data item is an ordinal identifier for pdbx_entity_src_syn data records."
   #
   _item.name            "_pdbx_entity_src_syn.pdbx_src_id"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_default.value  1
   #
save_
#
save__pdbx_entity_src_syn.pdbx_alt_source_flag
   _item_description.description  
;              This data item identifies cases in which an alternative source
               modeled.
;

   #
   _item.name            "_pdbx_entity_src_syn.pdbx_alt_source_flag"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_default.value  sample
   #
   loop_
   _item_enumeration.value
     sample  
     model   
   #
save_
#
save__pdbx_entity_src_syn.pdbx_beg_seq_num
   _item_description.description  
;              The beginning polymer sequence position for the polymer section corresponding
               to this source.

               A reference to the sequence position in the entity_poly category.
;

   #
   _item.name            "_pdbx_entity_src_syn.pdbx_beg_seq_num"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_syn.pdbx_end_seq_num
   _item_description.description  
;              The ending polymer sequence position for the polymer section corresponding
               to this source.

               A reference to the sequence position in the entity_poly category.
;

   #
   _item.name            "_pdbx_entity_src_syn.pdbx_end_seq_num"
   _item.category_id     pdbx_entity_src_syn
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__entity_poly.pdbx_seq_one_letter_code_sample
   _item_description.description  
;              For cases in which the sample and model sequence differ this item contains
               the sample chemical sequence expressed as string of one-letter amino acid codes.

               Modified may be include as 'X' or with their 3-letter codes in parentheses.
;

   #
   _item.name            "_entity_poly.pdbx_seq_one_letter_code_sample"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
A  for alanine or adenine
B  for ambiguous asparagine/aspartic-acid
R  for arginine
N  for asparagine
D  for aspartic-acid
C  for cysteine or cystine or cytosine
Q  for glutamine
E  for glutamic-acid
Z  for ambiguous glutamine/glutamic acid
G  for glycine or guanine
H  for histidine
I  for isoleucine
L  for leucine
K  for lysine
M  for methionine
F  for phenylalanine
P  for proline
S  for serine
T  for threonine or thymine
W  for tryptophan
Y  for tyrosine
V  for valine
U  for uracil
O  for water
X  for other
;

   #
save_
#
save_pdbx_entity_poly_comp_link_list
   _category.description     
;              Data items in the PDBX_ENTITY_POLY_COMP_LINK_LIST category enumerate
               the linkages between components within the polymer entity.
;

   _category.id              pdbx_entity_poly_comp_link_list
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_poly_comp_link_list.link_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
loop_
_pdbx_entity_poly_comp_link_list.link_id
_pdbx_entity_poly_comp_link_list.entity_id
_pdbx_entity_poly_comp_link_list.entity_comp_num_1
_pdbx_entity_poly_comp_link_list.comp_id_1
_pdbx_entity_poly_comp_link_list.atom_id_1
_pdbx_entity_poly_comp_link_list.leaving_atom_id_1
_pdbx_entity_poly_comp_link_list.atom_stereo_config_1
_pdbx_entity_poly_comp_link_list.entity_comp_num_2
_pdbx_entity_poly_comp_link_list.comp_id_2
_pdbx_entity_poly_comp_link_list.atom_id_2
_pdbx_entity_poly_comp_link_list.leaving_atom_id_2
_pdbx_entity_poly_comp_link_list.atom_stereo_config_2
_pdbx_entity_poly_comp_link_list.value_order
1 1  1 .  .  . .  2 .  .  . . 'sing'
;

   #
save_
#
save__pdbx_entity_poly_comp_link_list.link_id
   _item_description.description  
;              The value of _pdbx_entity_poly_comp_link_list.link_id uniquely identifies
               linkages within the branched entity.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.link_id"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_poly_comp_link_list.details
   _item_description.description  "              A description of special aspects of this linkage."
   #
   _item.name            "_pdbx_entity_poly_comp_link_list.details"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_poly_comp_link_list.entity_id
   _item_description.description  
;              The entity id for this branched entity.

               This data item is a pointer to _entity_poly_seq.entity_id
               in the ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.entity_id"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_poly_comp_link_list.entity_id"
   _item_linked.parent_name  "_entity_poly_seq.entity_id"
   #
save_
#
save__pdbx_entity_poly_comp_link_list.entity_comp_num_1
   _item_description.description  
;              The component number for the first component making the linkage.

               This data item is a pointer to _entity_poly_seq.num
               in the ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.entity_comp_num_1"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_entity_poly_comp_link_list.entity_comp_num_1"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
save_
#
save__pdbx_entity_poly_comp_link_list.entity_comp_num_2
   _item_description.description  
;              The component number for the second component making the linkage.

               This data item is a pointer to _entity_poly_seq.num
               in the ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.entity_comp_num_2"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_entity_poly_comp_link_list.entity_comp_num_2"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
save_
#
save__pdbx_entity_poly_comp_link_list.comp_id_1
   _item_description.description  
;              The component identifier for the first component making the linkage.

               This data item is a pointer to _entity_poly_seq.mon_id
               in the ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.comp_id_1"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_entity_poly_comp_link_list.comp_id_1"
   _item_linked.parent_name  "_entity_poly_seq.mon_id"
   #
save_
#
save__pdbx_entity_poly_comp_link_list.comp_id_2
   _item_description.description  
;              The component identifier for the second component making the linkage.

               This data item is a pointer to _entity_poly_seq.mon_id
               in the ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.comp_id_2"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_entity_poly_comp_link_list.comp_id_2"
   _item_linked.parent_name  "_entity_poly_seq.mon_id"
   #
save_
#
save__pdbx_entity_poly_comp_link_list.atom_id_1
   _item_description.description  
;              The atom identifier/name for the first atom making the linkage.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.atom_id_1"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_entity_poly_comp_link_list.atom_id_1"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_entity_poly_comp_link_list.leaving_atom_id_1
   _item_description.description  
;              The leaving atom identifier/name bonded to the first atom making the linkage.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_entity_poly_comp_link_list.atom_stereo_config_1
   _item_description.description  "              The chiral configuration of the first atom making the linkage."
   #
   _item.name            "_pdbx_entity_poly_comp_link_list.atom_stereo_config_1"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__pdbx_entity_poly_comp_link_list.atom_id_2
   _item_description.description  
;              The atom identifier/name for the second atom making the linkage.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.atom_id_2"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_entity_poly_comp_link_list.atom_id_2"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_entity_poly_comp_link_list.leaving_atom_id_2
   _item_description.description  
;              The leaving atom identifier/name bonded to the second atom making the linkage.
;

   #
   _item.name            "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_entity_poly_comp_link_list.atom_stereo_config_2
   _item_description.description  "              The chiral configuration of the second atom making the linkage."
   #
   _item.name            "_pdbx_entity_poly_comp_link_list.atom_stereo_config_2"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__pdbx_entity_poly_comp_link_list.value_order
   _item_description.description  "              The bond order target for the chemical linkage."
   #
   _item.name            "_pdbx_entity_poly_comp_link_list.value_order"
   _item.category_id     pdbx_entity_poly_comp_link_list
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalised double bond"  
     pi    "pi bond"  
   #
save_
#
save_pdbx_linked_entity
   _category.description     
;              Data items in the PDBX_LINKED_ENTITY category record
	       information about molecules composed of linked entities.
;

   _category.id              pdbx_linked_entity
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_linked_entity.linked_entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example: 1  Actinomycin
;

   _category_examples.case    
;
loop_
_pdbx_linked_entity.linked_entity_id
_pdbx_linked_entity.name
_pdbx_linked_entity.type
_pdbx_linked_entity.class
_pdbx_linked_entity.prd_id
 L1  "Actinomycin D" "Antitumor Antibiotic"  "polypeptide antibiotic"  PRD_000001
;

   #
save_
#
save__pdbx_linked_entity.linked_entity_id
   _item_description.description  
;              The value of _pdbx_linked_entity.linked_entity_id is the unique identifier
               for the molecule represented as a collection of linked entities.
;

   #
   _item.name            "_pdbx_linked_entity.linked_entity_id"
   _item.category_id     pdbx_linked_entity
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_linked_entity.type
   _item_description.description  "              Defines the structural classification of this molecule."
   #
   _item.name            "_pdbx_linked_entity.type"
   _item.category_id     pdbx_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_examples.case
     peptide-like  
     macrolide     
   #
save_
#
save__pdbx_linked_entity.class
   _item_description.description  "              Broadly defines the function of this molecule."
   #
   _item.name            "_pdbx_linked_entity.class"
   _item.category_id     pdbx_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_linked_entity.name
   _item_description.description  "              A name of the molecule."
   #
   _item.name            "_pdbx_linked_entity.name"
   _item.category_id     pdbx_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  thiostrepton
   #
save_
#
save__pdbx_linked_entity.description
   _item_description.description  "              Description of this molecule."
   #
   _item.name            "_pdbx_linked_entity.description"
   _item.category_id     pdbx_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_linked_entity.prd_id
   _item_description.description  
;              The identifier used by the PDB corresponding to the chemical definition
               for the molecule.
;

   #
   _item.name            "_pdbx_linked_entity.prd_id"
   _item.category_id     pdbx_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_examples.case  PRD_000001
   #
save_
#
save_pdbx_linked_entity_instance_list
   _category.description     
;              Data items in the PDBX_LINKED_ENTITY_INSTANCE_LIST category identify instance
               molecules represented as linked entities within an entry.
;

   _category.id              pdbx_linked_entity_instance_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_linked_entity_instance_list.linked_entity_id"  
     "_pdbx_linked_entity_instance_list.instance_id"  
     "_pdbx_linked_entity_instance_list.asym_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
 loop_
 _pdbx_linked_entity_instance_list.instance_id
 _pdbx_linked_entity_instance_list.linked_entity_id
 _pdbx_linked_entity_instance_list.asym_id
  1  L1   X
  1  L1   Y
  1  L1   Z
;

   #
save_
#
save__pdbx_linked_entity_instance_list.linked_entity_id
   _item_description.description  
;               The value of _pdbx_linked_entity_instance_list.linked_entity_id is a reference to the
                identifier for a molecule represented as a linked entity.
;

   #
   _item.name            "_pdbx_linked_entity_instance_list.linked_entity_id"
   _item.category_id     pdbx_linked_entity_instance_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_linked_entity_instance_list.linked_entity_id"
   _item_linked.parent_name  "_pdbx_linked_entity.linked_entity_id"
   #
save_
#
save__pdbx_linked_entity_instance_list.instance_id
   _item_description.description  
;              The value of _pdbx_linked_entity_instance_list.instance_id is identifies a particular molecule
	       instance within an entry.
;

   #
   _item.name            "_pdbx_linked_entity_instance_list.instance_id"
   _item.category_id     pdbx_linked_entity_instance_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_linked_entity_instance_list.asym_id
   _item_description.description  "              A reference to _struct_asym.id in the STRUCT_ASYM category."
   #
   _item.name            "_pdbx_linked_entity_instance_list.asym_id"
   _item.category_id     pdbx_linked_entity_instance_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_linked_entity_instance_list.asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
   loop_
   _item_examples.case
     A  
     B  
   #
save_
#
save_pdbx_linked_entity_list
   _category.description     
;              Data items in the PDBX_LINKED_ENTITY_LIST category record
	       the list of entity constituents for this molecule.
;

   _category.id              pdbx_linked_entity_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_linked_entity_list.linked_entity_id"  
     "_pdbx_linked_entity_list.entity_id"  
     "_pdbx_linked_entity_list.component_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example: 1
;

   _category_examples.case    
;
loop_
_pdbx_linked_entity_list.linked_entity_id
_pdbx_linked_entity_list.entity_id
_pdbx_linked_entity_list.component_id
L1 1 1
L1 2 2
L1 3 3
;

   #
save_
#
save__pdbx_linked_entity_list.linked_entity_id
   _item_description.description  
;    The value of _pdbx_linked_entity_list.linked_entity_id is a reference
     _pdbx_linked_entity.linked_entity_id in the PDBX_LINKED_ENTITY category.
;

   #
   _item.name            "_pdbx_linked_entity_list.linked_entity_id"
   _item.category_id     pdbx_linked_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_linked_entity_list.linked_entity_id"
   _item_linked.parent_name  "_pdbx_linked_entity.linked_entity_id"
   #
save_
#
save__pdbx_linked_entity_list.entity_id
   _item_description.description  
;   The value of _pdbx_linked_entity_list.ref_entity_id is a unique identifier
    the a constituent entity within this reference molecule.
;

   #
   _item.name            "_pdbx_linked_entity_list.entity_id"
   _item.category_id     pdbx_linked_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_linked_entity_list.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_linked_entity_list.component_id
   _item_description.description  "              The component number of this entity within the molecule."
   #
   _item.name            "_pdbx_linked_entity_list.component_id"
   _item.category_id     pdbx_linked_entity_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_linked_entity_list.details
   _item_description.description  "              Additional details about this entity within this molecule."
   #
   _item.name            "_pdbx_linked_entity_list.details"
   _item.category_id     pdbx_linked_entity_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_linked_entity_link_list
   _category.description     
;              Data items in the PDBX_LINKED_ENTITY_LINK_LIST category give details about
               the linkages with molecules represented as linked entities.
;

   _category.id              pdbx_linked_entity_link_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_linked_entity_link_list.linked_entity_id"  
     "_pdbx_linked_entity_link_list.link_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - quinoxaline
;

   _category_examples.case    
;
loop_
_pdbx_linked_entity_link_list.linked_entity_id
_pdbx_linked_entity_link_list.link_id
_pdbx_linked_entity_link_list.link_class
_pdbx_linked_entity_link_list.entity_id_1
_pdbx_linked_entity_link_list.entity_seq_num_1
_pdbx_linked_entity_link_list.comp_id_1
_pdbx_linked_entity_link_list.atom_id_1
_pdbx_linked_entity_link_list.entity_id_2
_pdbx_linked_entity_link_list.entity_seq_num_2
_pdbx_linked_entity_link_list.comp_id_2
_pdbx_linked_entity_link_list.atom_id_2
_pdbx_linked_entity_link_list.value_order
_pdbx_linked_entity_link_list.component_1
_pdbx_linked_entity_link_list.component_2
 L1 1 PN 1 1 DSN N  2 . QUI C  'single' 1 2
 L1 2 PN 1 5 DSN N  3 . QUI C  'single' 1 3
;

   #
save_
#
save__pdbx_linked_entity_link_list.link_id
   _item_description.description  
;              The value of _pdbx_linked_entity_link_list.link_id uniquely identifies
               linkages between entities with a molecule.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.link_id"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_linked_entity_link_list.linked_entity_id
   _item_description.description  
;    The value of _pdbx_linked_entity_link_list.linked_entity_id is a reference
     _pdbx_linked_entity_list.linked_entity_id in the PDBX_LINKED_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.linked_entity_id"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_linked_entity_link_list.linked_entity_id"
   _item_linked.parent_name  "_pdbx_linked_entity_list.linked_entity_id"
   #
save_
#
save__pdbx_linked_entity_link_list.details
   _item_description.description  
;              A description of special aspects of a linkage between
               these entities in this molecule.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.details"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_linked_entity_link_list.entity_id_1
   _item_description.description  
;              The entity id of the first of the two entities joined by the
               linkage.

               This data item is a pointer to _pdbx_linked_entity_list.entity_id
               in the PDBX_LINKED_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.entity_id_1"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_linked_entity_link_list.entity_id_1"
   _item_linked.parent_name  "_pdbx_linked_entity_list.entity_id"
   #
save_
#
save__pdbx_linked_entity_link_list.entity_id_2
   _item_description.description  
;              The entity id of the second of the two entities joined by the
               linkage.

               This data item is a pointer to _pdbx_linked_entity_list.entity_id
               in the PDBX_LINKED_ENTITY_LIST category.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.entity_id_2"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_linked_entity_link_list.entity_id_2"
   _item_linked.parent_name  "_pdbx_linked_entity_list.entity_id"
   #
save_
#
save__pdbx_linked_entity_link_list.entity_seq_num_1
   _item_description.description  
;              For a polymer entity, the sequence number in the first of
               the two entities containing the linkage.

               This data item is a pointer to _entity_poly_seq.num
               in the ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.entity_seq_num_1"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_linked_entity_link_list.entity_seq_num_1"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
save_
#
save__pdbx_linked_entity_link_list.entity_seq_num_2
   _item_description.description  
;              For a polymer entity, the sequence number in the second of
               the two entities containing the linkage.

               This data item is a pointer to _entity_poly_seq.num
               in the ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.entity_seq_num_2"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_linked_entity_link_list.entity_seq_num_2"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
save_
#
save__pdbx_linked_entity_link_list.comp_id_1
   _item_description.description  
;              The component identifier in the first of the two entities containing the linkage.

               For polymer entities, this data item is a pointer to _entity_poly_seq.mon_id
               in the ENTITY_POLY_SEQ category.

               For non-polymer entities, this data item is a pointer to
               _chem_comp.id in the CHEM_COMP category.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.comp_id_1"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_linked_entity_link_list.comp_id_2
   _item_description.description  
;              The component identifier in the second of the two entities containing the linkage.

               For polymer entities, this data item is a pointer to _entity_poly_seq.mon_id
               in the ENTITY_POLY_SEQ category.

               For non-polymer entities, this data item is a pointer to
               _chem_comp.id in the  CHEM_COMP category.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.comp_id_2"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_linked_entity_link_list.atom_id_1
   _item_description.description  
;              The atom identifier/name in the first of the two entities containing the linkage.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.atom_id_1"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_linked_entity_link_list.atom_id_2
   _item_description.description  
;              The atom identifier/name in the second of the two entities containing the linkage.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.atom_id_2"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_linked_entity_link_list.value_order
   _item_description.description  "              The bond order target for the chemical linkage."
   #
   _item.name            "_pdbx_linked_entity_link_list.value_order"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalised double bond"  
     pi    "pi bond"  
   #
save_
#
save__pdbx_linked_entity_link_list.component_1
   _item_description.description  
;              The entity component identifier for the first of two entities containing the linkage.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.component_1"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_linked_entity_link_list.component_1"
   _item_linked.parent_name  "_pdbx_linked_entity_list.component_id"
   #
save_
#
save__pdbx_linked_entity_link_list.component_2
   _item_description.description  
;              The entity component identifier for the second of two entities containing the linkage.
;

   #
   _item.name            "_pdbx_linked_entity_link_list.component_2"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_linked_entity_link_list.component_2"
   _item_linked.parent_name  "_pdbx_linked_entity_list.component_id"
   #
save_
#
save__pdbx_linked_entity_link_list.link_class
   _item_description.description  "              A code indicating the entity types involved in the linkage."
   #
   _item.name            "_pdbx_linked_entity_link_list.link_class"
   _item.category_id     pdbx_linked_entity_link_list
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PP  "polymer polymer"  
     PN  "polymer non-polymer"  
     NP  "non-polymer polymer"  
     NN  "non-polymer non-polymer"  
   #
save_
#
save_pdbx_entity_branch_descriptor
   _category.description     
;              Data items in the PDBX_ENTITY_BRANCH_DESCRIPTOR category provide
               string descriptors of entity chemical structure.
;

   _category.id              pdbx_entity_branch_descriptor
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_branch_descriptor.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
     branch_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_entity_branch_descriptor.ordinal
    _pdbx_entity_branch_descriptor.entity_id
    _pdbx_entity_branch_descriptor.descriptor
    _pdbx_entity_branch_descriptor.type
    _pdbx_entity_branch_descriptor.program
    _pdbx_entity_branch_descriptor.program_version
	1     1
     '[][Asn]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}'
           LINUCS           PDB-CARE Beta
;

   #
save_
#
save__pdbx_entity_branch_descriptor.entity_id
   _item_description.description  
;              This data item is a pointer to _entity_poly.entity_id in the ENTITY
               category.
;

   #
   _item.name            "_pdbx_entity_branch_descriptor.entity_id"
   _item.category_id     pdbx_entity_branch_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_branch_descriptor.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_entity_branch_descriptor.descriptor
   _item_description.description  
;              This data item contains the descriptor value for this
               entity.
;

   #
   _item.name            "_pdbx_entity_branch_descriptor.descriptor"
   _item.category_id     pdbx_entity_branch_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_branch_descriptor.type
   _item_description.description  "              This data item contains the descriptor type."
   #
   _item.name            "_pdbx_entity_branch_descriptor.type"
   _item.category_id     pdbx_entity_branch_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     LINUCS                            "Linear Notation for unique description of an oligosaccharide entity"  
     "Glycam Condensed Sequence"       "Linear Notation for unique description of an oligosaccharide entity"  
     "Glycam Condensed Core Sequence"  "Linear Notation for Unique description of oligosaccharide core structure"  
     WURCS                             "Linear Notation for Web3 Unique Representation of Carbohydrate Structures"  
   #
save_
#
save__pdbx_entity_branch_descriptor.program
   _item_description.description  
;              This data item contains the name of the program
               or library used to compute the descriptor.
;

   #
   _item.name            "_pdbx_entity_branch_descriptor.program"
   _item.category_id     pdbx_entity_branch_descriptor
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     PDB-CARE  .  
     OTHER     "Other program or library"  
     GEMS      .  
   #
save_
#
save__pdbx_entity_branch_descriptor.program_version
   _item_description.description  
;              This data item contains the version of the program
               or library used to compute the descriptor.
;

   #
   _item.name            "_pdbx_entity_branch_descriptor.program_version"
   _item.category_id     pdbx_entity_branch_descriptor
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_entity_branch_descriptor.ordinal
   _item_description.description  "              Ordinal index for this category."
   #
   _item.name            "_pdbx_entity_branch_descriptor.ordinal"
   _item.category_id     pdbx_entity_branch_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__entity_poly.pdbx_explicit_linking_flag
   _item_description.description  
;              A flag to indicate that linking data is explicitly provided for this polymer
               in the PDBX_ENTITY_POLY_COMP_LINK_LIST category
;

   #
   _item.name            "_entity_poly.pdbx_explicit_linking_flag"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  yes  
     N  no   
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_explicit_linking_flag"
   #
save_
#
save__pdbx_molecule.linked_entity_id
   _item_description.description  "              A reference to _pdbx_linked_entity.linked_entity_id in the PDBX_LINKED_ENTITY  category."
   #
   _item.name            "_pdbx_molecule.linked_entity_id"
   _item.category_id     pdbx_molecule
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save_pdbx_reference_linked_entity
   _category.description     
;              Data items in the pdbx_reference_linked_entity category describe
               common observed interaction patterns within linked entities.
;

   _category.id              pdbx_reference_linked_entity
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_reference_linked_entity.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
 #
 loop_
 _pdbx_reference_linked_entity.id
 _pdbx_reference_linked_entity.class
 _pdbx_reference_linked_entity.name
 _pdbx_reference_linked_entity.link_to_entity_type
 _pdbx_reference_linked_entity.link_to_comp_id
 _pdbx_reference_linked_entity.link_from_entity_type
 _pdbx_reference_linked_entity.taxonomy_class
 _pdbx_reference_linked_entity.taxonomy_id
  0 "N-linked-glycan"  "basic"               polypeptide ASN polysaccharide  . .
  1 "N-linked-glycan"  "high-mannose simple" polypeptide ASN polysaccharide  . .
  2 "N-linked-glycan"  "high-mannose"        polypeptide ASN polysaccharide  . .
  3 "N-linked-glycan"  "hybrid simple"       polypeptide ASN polysaccharide  . .
  4 "N-linked-glycan"  "hybrid"              polypeptide ASN polysaccharide  . .
  5 "N-linked-glycan"  "complex"             polypeptide ASN polysaccharide  Mammalia 40674
;

   #
save_
#
save__pdbx_reference_linked_entity.id
   _item_description.description  
;              The value of _pdbx_reference_linked_entity.id uniquely identifies
               examples in the list of observed linking patterns.
;

   #
   _item.name            "_pdbx_reference_linked_entity.id"
   _item.category_id     pdbx_reference_linked_entity
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_linked_entity.class
   _item_description.description  "              Broadly classifies of this linked entity example."
   #
   _item.name            "_pdbx_reference_linked_entity.class"
   _item.category_id     pdbx_reference_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_linked_entity.name
   _item_description.description  "              The name of the linked entity example."
   #
   _item.name            "_pdbx_reference_linked_entity.name"
   _item.category_id     pdbx_reference_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "high mannose"  
     basic  
     hybrid  
     "hybrid simple"  
   #
save_
#
save__pdbx_reference_linked_entity.taxonomy_id
   _item_description.description  "              The NCBI taxonomy identifier of the organism for the linked entity example."
   #
   _item.name            "_pdbx_reference_linked_entity.taxonomy_id"
   _item.category_id     pdbx_reference_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_linked_entity.taxonomy_class
   _item_description.description  "              The NCBI taxonomy classification  of the organism for this linked entity example."
   #
   _item.name            "_pdbx_reference_linked_entity.taxonomy_class"
   _item.category_id     pdbx_reference_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Archaea      
     Bacteria     
     Eukaryota    
     Embryophyta  
     Fungi        
     Metazoa      
     Vertebrata   
     Mammalia     
     Rodentia     
     Primates     
   #
save_
#
save__pdbx_reference_linked_entity.link_to_entity_type
   _item_description.description  "              The polymer linking type of the first partner entity in example linkage."
   #
   _item.name            "_pdbx_reference_linked_entity.link_to_entity_type"
   _item.category_id     pdbx_reference_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     polypeptide              
     polydeoxyribonucleotide  
     polyribonucleotide       
     polysaccharide           
     lipid                    
     General-Glycoside        
     other                    
   #
save_
#
save__pdbx_reference_linked_entity.link_to_comp_id
   _item_description.description  "              The component identifer for the component in the first partner of the example linkage."
   #
   _item.name            "_pdbx_reference_linked_entity.link_to_comp_id"
   _item.category_id     pdbx_reference_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_reference_linked_entity.link_from_entity_type
   _item_description.description  "              The polymer linking type of the second partner entity in example linkage."
   #
   _item.name            "_pdbx_reference_linked_entity.link_from_entity_type"
   _item.category_id     pdbx_reference_linked_entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     polypeptide(D)  
     polypeptide(L)  
     polydeoxyribonucleotide  
     polyribonucleotide  
     polysaccharide(D)  
     polysaccharide(L)  
     "polydeoxyribonucleotide/polyribonucleotide hybrid"  
     cyclic-pseudo-peptide  
     other  
   #
save_
#
save_pdbx_reference_linked_entity_comp_list
   _category.description     
;              Data items in the pdbx_reference_linked_entity_comp_list category lists
               the constituents of common observed interaction patterns
               described in the pdbx_reference_linked_entity category.
;

   _category.id              pdbx_reference_linked_entity_comp_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_linked_entity_comp_list.linked_entity_id"  
     "_pdbx_reference_linked_entity_comp_list.list_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
 #
 loop_
 _pdbx_reference_linked_entity_comp_list.linked_entity_id
 _pdbx_reference_linked_entity_comp_list.list_id
 _pdbx_reference_linked_entity_comp_list.name
 _pdbx_reference_linked_entity_comp_list.comp_id
 0  1 "N-acetyl glucosamine" NAG
 0  2 "N-acetyl glucosamine" NAG
 0  3 Mannose                MAN
 0  4 Mannose                MAN
 0  5 Mannose                MAN
;

   #
save_
#
save__pdbx_reference_linked_entity_comp_list.linked_entity_id
   _item_description.description  
;              This data item is a pointer to _pdbx_reference_linked_entity.id
	       in the pdbx_reference_linked_entity  category.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_list.linked_entity_id"
   _item.category_id     pdbx_reference_linked_entity_comp_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_linked_entity_comp_list.linked_entity_id"
   _item_linked.parent_name  "_pdbx_reference_linked_entity.id"
   #
save_
#
save__pdbx_reference_linked_entity_comp_list.list_id
   _item_description.description  "              This data item uniquely identifies a constituent of with the linked entity."
   #
   _item.name            "_pdbx_reference_linked_entity_comp_list.list_id"
   _item.category_id     pdbx_reference_linked_entity_comp_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_linked_entity_comp_list.name
   _item_description.description  "              The name of the constituent withing the linked entity."
   #
   _item.name            "_pdbx_reference_linked_entity_comp_list.name"
   _item.category_id     pdbx_reference_linked_entity_comp_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     protein-Asparagine  
     "N-acetyl glucosamine"  
   #
save_
#
save__pdbx_reference_linked_entity_comp_list.comp_id
   _item_description.description  "              The component identifer for the constituent within the linked entity.."
   #
   _item.name            "_pdbx_reference_linked_entity_comp_list.comp_id"
   _item.category_id     pdbx_reference_linked_entity_comp_list
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
save_
#
save_pdbx_reference_linked_entity_comp_link
   _category.description     
;              Data items in the pdbx_reference_linked_entity_comp_link category enumerate
               inter-entity linkages between the components of common observed interaction patterns
               described in the pdbx_reference_linked_entity category.
;

   _category.id              pdbx_reference_linked_entity_comp_link
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_linked_entity_comp_link.linked_entity_id"  
     "_pdbx_reference_linked_entity_comp_link.link_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
 loop_
 _pdbx_reference_linked_entity_comp_link.linked_entity_id
 _pdbx_reference_linked_entity_comp_link.link_id
 _pdbx_reference_linked_entity_comp_link.list_id_1
 _pdbx_reference_linked_entity_comp_link.comp_id_1
 _pdbx_reference_linked_entity_comp_link.atom_id_1
 _pdbx_reference_linked_entity_comp_link.leaving_atom_id_1
 _pdbx_reference_linked_entity_comp_link.atom_stereo_config_1
 _pdbx_reference_linked_entity_comp_link.list_id_2
 _pdbx_reference_linked_entity_comp_link.comp_id_2
 _pdbx_reference_linked_entity_comp_link.atom_id_2
 _pdbx_reference_linked_entity_comp_link.leaving_atom_id_2
 _pdbx_reference_linked_entity_comp_link.atom_stereo_config_2
 _pdbx_reference_linked_entity_comp_link.value_order
 _pdbx_reference_linked_entity_comp_link.details
 0  1  1 NAG  O4  . N   2 NAG C1 O1 R sing "beta 1-->4"
 0  2  2 NAG  O4  . N   3 MAN C1 O1 S sing "beta 1-->4"
 0  3  3 MAN  O3  . N   4 MAN C1 O1 S sing "alpha 1-->3"
 0  4  3 MAN  O6  . N   5 MAN C1 O1 S sing "alpha 1-->6"
 #
;

   #
save_
#
save__pdbx_reference_linked_entity_comp_link.linked_entity_id
   _item_description.description  
;    The value of _pdbx_reference_linked_entity_comp_link.linked_entity_id is a reference
     _pdbx_reference_linked_entity_comp_list.linked_entity_id in the pdbx_reference_linked_entity_comp_list
      category.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.linked_entity_id"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_linked_entity_comp_link.linked_entity_id"
   _item_linked.parent_name  "_pdbx_reference_linked_entity_comp_list.linked_entity_id"
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.link_id
   _item_description.description  
;              The value of _pdbx_reference_linked_entity_comp_link.link_id uniquely identifies
               linkages within the linked entity.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.link_id"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.list_id_1
   _item_description.description  
;    The value of _pdbx_reference_linked_entity_comp_link.list_id_1 is a reference
     _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list
      category.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.list_id_1"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_linked_entity_comp_link.list_id_1"
   _item_linked.parent_name  "_pdbx_reference_linked_entity_comp_list.list_id"
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.list_id_2
   _item_description.description  
;    The value of _pdbx_reference_linked_entity_comp_link.list_id_2 is a reference
     _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list
      category.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.list_id_2"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_linked_entity_comp_link.list_id_2"
   _item_linked.parent_name  "_pdbx_reference_linked_entity_comp_list.list_id"
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.details
   _item_description.description  
;              A description of special aspects of a linkage between
               these constituents in this linked entity.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.details"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.comp_id_1
   _item_description.description  "              The component identifier in the first of the two constituents containing the linkage."
   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.comp_id_1"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.comp_id_2
   _item_description.description  "              The component identifier in the second of the two constituents containing the linkage."
   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.comp_id_2"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.atom_id_1
   _item_description.description  
;              The atom identifier/name in the first of the two constituents containing the linkage.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.atom_id_1"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.atom_id_2
   _item_description.description  
;              The atom identifier/name in the second of the two constituents containing the linkage.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.atom_id_2"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.leaving_atom_id_1
   _item_description.description  
;              The leaving atom identifier/name bonded to the first atom making the linkage.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.leaving_atom_id_1"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.atom_stereo_config_1
   _item_description.description  "              The chiral configuration of the first atom making the linkage."
   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.atom_stereo_config_1"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.leaving_atom_id_2
   _item_description.description  
;              The leaving atom identifier/name bonded to the second atom making the linkage.
;

   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.leaving_atom_id_2"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.atom_stereo_config_2
   _item_description.description  "              The chiral configuration of the second atom making the linkage."
   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.atom_stereo_config_2"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__pdbx_reference_linked_entity_comp_link.value_order
   _item_description.description  "              The bond order target for the chemical linkage."
   #
   _item.name            "_pdbx_reference_linked_entity_comp_link.value_order"
   _item.category_id     pdbx_reference_linked_entity_comp_link
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalised double bond"  
     pi    "pi bond"  
   #
save_
#
save_pdbx_reference_linked_entity_link
   _category.description     
;              Data items in the pdbx_reference_linked_entity_link category enumerate
               linkages between the entities in common observed interaction patterns
               described in the pdbx_reference_linked_entity category.
;

   _category.id              pdbx_reference_linked_entity_link
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_reference_linked_entity_link.linked_entity_id"  
     "_pdbx_reference_linked_entity_link.link_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
#
loop_
_pdbx_reference_linked_entity_link.linked_entity_id
_pdbx_reference_linked_entity_link.link_id
_pdbx_reference_linked_entity_link.to_comp_id
_pdbx_reference_linked_entity_link.to_atom_id
_pdbx_reference_linked_entity_link.from_list_id
_pdbx_reference_linked_entity_link.from_comp_id
_pdbx_reference_linked_entity_link.from_atom_id
_pdbx_reference_linked_entity_link.from_leaving_atom_id
_pdbx_reference_linked_entity_link.from_atom_stereo_config
_pdbx_reference_linked_entity_link.value_order
 0 1  ASN  ND2    1 NAG C1 O1 R sing
 1 1  ASN  ND2    1 NAG C1 O1 R sing
 2 1  ASN  ND2    1 NAG C1 O1 R sing
 3 1  ASN  ND2    1 NAG C1 O1 R sing
 4 1  ASN  ND2    1 NAG C1 O1 R sing
 5 1  ASN  ND2    1 NAG C1 O1 R sing
;

   #
save_
#
save__pdbx_reference_linked_entity_link.linked_entity_id
   _item_description.description  
;    The value of _pdbx_reference_linked_entity_link.linked_entity_id is a reference
     _pdbx_reference_linked_entity_comp_list.linked_entity_id in the pdbx_reference_linked_entity_comp_list
      category.
;

   #
   _item.name            "_pdbx_reference_linked_entity_link.linked_entity_id"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_linked_entity_link.linked_entity_id"
   _item_linked.parent_name  "_pdbx_reference_linked_entity_comp_list.linked_entity_id"
   #
save_
#
save__pdbx_reference_linked_entity_link.link_id
   _item_description.description  
;              The value of _pdbx_reference_linked_entity_link.link_id uniquely identifies
               linkages within the linked entity.
;

   #
   _item.name            "_pdbx_reference_linked_entity_link.link_id"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_reference_linked_entity_link.from_list_id
   _item_description.description  
;    The value of _pdbx_reference_linked_entity_link.from_list_id is a reference
     _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list
      category.
;

   #
   _item.name            "_pdbx_reference_linked_entity_link.from_list_id"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_reference_linked_entity_link.from_list_id"
   _item_linked.parent_name  "_pdbx_reference_linked_entity_comp_list.list_id"
   #
save_
#
save__pdbx_reference_linked_entity_link.details
   _item_description.description  
;              A description of special aspects of a linkage between
               these constituents in this linked entity.
;

   #
   _item.name            "_pdbx_reference_linked_entity_link.details"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_reference_linked_entity_link.to_comp_id
   _item_description.description  "              The component identifier in the first of the two constituents containing the linkage."
   #
   _item.name            "_pdbx_reference_linked_entity_link.to_comp_id"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_linked_entity_link.from_comp_id
   _item_description.description  "              The component identifier in the second of the two constituents containing the linkage."
   #
   _item.name            "_pdbx_reference_linked_entity_link.from_comp_id"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_reference_linked_entity_link.to_atom_id
   _item_description.description  
;              The atom identifier/name in the first of the two constituents containing the linkage.
;

   #
   _item.name            "_pdbx_reference_linked_entity_link.to_atom_id"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_reference_linked_entity_link.from_atom_id
   _item_description.description  
;              The atom identifier/name in the second of the two constituents containing the linkage.
;

   #
   _item.name            "_pdbx_reference_linked_entity_link.from_atom_id"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_reference_linked_entity_link.from_leaving_atom_id
   _item_description.description  
;              The leaving atom identifier/name bonded to the second atom making the linkage.
;

   #
   _item.name            "_pdbx_reference_linked_entity_link.from_leaving_atom_id"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_reference_linked_entity_link.from_atom_stereo_config
   _item_description.description  "              The chiral configuration of the second atom making the linkage."
   #
   _item.name            "_pdbx_reference_linked_entity_link.from_atom_stereo_config"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__pdbx_reference_linked_entity_link.value_order
   _item_description.description  "              The bond order target for the chemical linkage."
   #
   _item.name            "_pdbx_reference_linked_entity_link.value_order"
   _item.category_id     pdbx_reference_linked_entity_link
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalised double bond"  
     pi    "pi bond"  
   #
save_
#
save_pdbx_related_exp_data_set
   _category.description     
;              Data items in the PDBX_RELATED_DATA_SET category record references
               to experimental data sets related to the entry.
;

   _category.id              pdbx_related_exp_data_set
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_related_exp_data_set.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     database_group   
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
     _pdbx_related_exp_data_set.ordinal
     _pdbx_related_exp_data_set.data_reference
     _pdbx_related_exp_data_set.metadata_reference
     _pdbx_related_exp_data_set.data_set_type
     _pdbx_related_exp_data_set.details
     1  '10.000/10002/image_data/cif'   '10.000/10002/image_data/txt' 'diffraction image data'  'imgCIF data set containing 500 frames'
     2  10.6019/EMPIAR-11866 10.6019/EMPIAR-11866  EMPIAR ?
;

   #
save_
#
save__pdbx_related_exp_data_set.ordinal
   _item_description.description  
;        Ordinal identifier for each related experimental data set.
;

   #
   _item.name            "_pdbx_related_exp_data_set.ordinal"
   _item.category_id     pdbx_related_exp_data_set
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_related_exp_data_set.data_reference
   _item_description.description  
;        A DOI reference to the related data set.
;

   #
   _item.name            "_pdbx_related_exp_data_set.data_reference"
   _item.category_id     pdbx_related_exp_data_set
   _item.mandatory_code  yes
   #
   _item_type.code  exp_data_doi
   #
   _pdbx_item.name            "_pdbx_related_exp_data_set.data_reference"
   _pdbx_item.mandatory_code  no
   #
   _item_examples.case  10.000/10002/image_data/cif
   #
save_
#
save__pdbx_related_exp_data_set.metadata_reference
   _item_description.description  
;        A DOI reference to the metadata decribing the related data set.
;

   #
   _item.name            "_pdbx_related_exp_data_set.metadata_reference"
   _item.category_id     pdbx_related_exp_data_set
   _item.mandatory_code  no
   #
   _item_type.code  exp_data_doi
   #
   _pdbx_item.name            "_pdbx_related_exp_data_set.metadata_reference"
   _pdbx_item.mandatory_code  no
   #
   _item_examples.case  10.000/10002/image_data/txt
   #
save_
#
save__pdbx_related_exp_data_set.data_set_type
   _item_description.description  
;        The type of the experimenatal data set.
;

   #
   _item.name            "_pdbx_related_exp_data_set.data_set_type"
   _item.category_id     pdbx_related_exp_data_set
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "diffraction image data"  
     "NMR free induction decay data"  
   #
   _pdbx_item.name            "_pdbx_related_exp_data_set.data_set_type"
   _pdbx_item.mandatory_code  no
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_related_exp_data_set.data_set_type"  "diffraction image data"         .  
     "_pdbx_related_exp_data_set.data_set_type"  "small-angle scattering data"    .  
     "_pdbx_related_exp_data_set.data_set_type"  "raw EM image data"              .  
     "_pdbx_related_exp_data_set.data_set_type"  "NMR free induction decay data"  .  
     "_pdbx_related_exp_data_set.data_set_type"  "other data"                     .  
   #
save_
#
save__pdbx_related_exp_data_set.details
   _item_description.description  
;        Additional details describing the content of the related data set and its application to
         the current investigation.
;

   #
   _item.name            "_pdbx_related_exp_data_set.details"
   _item.category_id     pdbx_related_exp_data_set
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item.name            "_pdbx_related_exp_data_set.details"
   _pdbx_item.mandatory_code  no
   #
save_
#
save__pdbx_related_exp_data_set.db_source
   _item_description.description  "        For external sources, the name of the resource."
   #
   _item.name            "_pdbx_related_exp_data_set.db_source"
   _item.category_id     pdbx_related_exp_data_set
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Apollo - University of Cambridge Repository"                                .  
     CXIDB                                                                        .  
     "DRYAD Database"                                                             .  
     EMPIAR                                                                       .  
     "ESRF Data Portal"                                                           .  
     "ETH Zurich Research Collection"                                             .  
     Etsin                                                                        .  
     "Integrated Resource for Reproducibility in Macromolecular Crystallography"  .  
     "International Union of Crystallography"                                     .  
     "KAUST Repository"                                                           .  
     "Keele Data Repository"                                                      .  
     "Manchester eScholar Services"                                               .  
     "MAXIV Public Data Repository"                                               .  
     "Mendeley Data"                                                              .  
     "MX-RDR (Macromolecular Xtallography Raw Data Repository)"                   .  
     ProteinDiffraction                                                           .  
     "PSI Public Data Repository"                                                 .  
     "RMIT University Figshare"                                                   .  
     "SBGrid Data Bank"                                                           .  
     "Xtal Raw Data Archive"                                                      .  
     Zenodo                                                                       .  
   #
save_
#
save__refine.overall_SU_B
   _item_description.description  
;              The overall standard uncertainty (estimated standard deviation)
               of the displacement parameters based on a maximum-likelihood
               residual.

               The overall standard uncertainty (sigma~B~)^2^ gives an idea
               of the uncertainty in the B values of averagely defined
               atoms (atoms with B values equal to the average B value).

                                             N~a~
    (sigma~B~)^2^ = 8 ----------------------------------------------
                      sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^4^}

               N~a~           = number of atoms
               E~o~           = normalized structure factors
               m              = figure of merit of phases of reflections
                                included in the summation
               s              = reciprocal-space vector

               SUM_AS         = (sigma~A~)^2^/Sigma^2^
               Sigma          = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^]
               sigma~{E;exp}~  = experimental uncertainties of normalized
                                structure factors
               sigma~A~        = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~)
                                estimated using maximum likelihood
               Sigma~P~        = sum~{atoms in model}~ f^2^
               Sigma~N~        = sum~{atoms in crystal}~ f^2^
               f               = atom form factor
               delta~x~        = expected error
               epsilon         = multiplicity of diffracting plane

               summation is over all reflections included in refinement

               Ref: (sigma~A~ estimation) "Refinement of macromolecular
                    structures by the maximum-likelihood method",
                    Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).
                    Acta Cryst. D53, 240-255.

                    (SU B estimation) Murshudov, G. N. & Dodson,
                    E. J. (1997). Simplified error estimation a la
                    Cruickshank in macromolecular crystallography.
                    CCP4 Newsletter on Protein Crystallography, No. 33,
                    January 1997, pp. 31-39.

                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html
;

   #
   _item.name            "_refine.overall_SU_B"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.overall_SU_B"
   _pdbx_item_description.description  "The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on B factors."
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.overall_SU_B"  0.1  0.1  
     "_refine.overall_SU_B"  0.1   42  
     "_refine.overall_SU_B"   42   42  
   #
   _item_type.code  float
   #
save_
#
save__refine.overall_SU_ML
   _item_description.description  
;              The overall standard uncertainty (estimated standard deviation)
               of the positional parameters based on a maximum likelihood
               residual.

               The overall standard uncertainty (sigma~X~)^2^ gives an
               idea of the uncertainty in the position of averagely
               defined atoms (atoms with B values equal to average B value)

                     3                         N~a~
    (sigma~X~)^2^  = ---------------------------------------------------------
                     8 pi^2^ sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^2^}

               N~a~           = number of atoms
               E~o~           = normalized structure factors
               m              = figure of merit of phases of reflections
                                included in the summation
               s              = reciprocal-space vector

               SUM_AS         = (sigma~A~)^2^/Sigma^2^
               Sigma          = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^]
               sigma~{E;exp}~  = experimental uncertainties of normalized
                                structure factors
               sigma~A~        = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~)
                                estimated using maximum likelihood
               Sigma~P~        = sum~{atoms in model}~ f^2^
               Sigma~N~        = sum~{atoms in crystal}~ f^2^
               f               = atom form factor
               delta~x~        = expected error
               epsilon         = multiplicity of diffracting plane

               summation is over all reflections included in refinement

               Ref: (sigma_A estimation) "Refinement of macromolecular
                    structures by the maximum-likelihood method",
                    Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).
                    Acta Cryst. D53, 240-255.

                    (SU ML estimation) Murshudov, G. N. & Dodson,
                    E. J. (1997). Simplified error estimation a la
                    Cruickshank in macromolecular crystallography.
                    CCP4 Newsletter on Protein Crystallography, No. 33,
                    January 1997, pp. 31-39.

                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html
;

   #
   _item.name            "_refine.overall_SU_ML"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.overall_SU_ML"
   _pdbx_item_description.description  "The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on a maximum likelihood residual."
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.overall_SU_ML"    0    0  
     "_refine.overall_SU_ML"    0  0.6  
     "_refine.overall_SU_ML"  0.6  0.6  
   #
   _item_type.code  float
   #
save_
#
save__refine.overall_SU_R_Cruickshank_DPI
   _item_description.description  
;              The overall standard uncertainty (estimated standard deviation)
               of the displacement parameters based on the crystallographic
               R value, expressed in a formalism known as the dispersion
               precision indicator (DPI).

               The overall standard uncertainty (sigma~B~) gives an idea
               of the uncertainty in the B values of averagely defined
               atoms (atoms with B values equal to the average B value).

                                      N~a~
               (sigma~B~)^2^ = 0.65 ---------- (R~value~)^2^ (D~min~)^2^ C^-2/3^
                                    (N~o~-N~p~)


               N~a~     = number of atoms included in refinement
               N~o~     = number of observations
               N~p~     = number of parameters refined
               R~value~ = conventional crystallographic R value
               D~min~   = maximum resolution
               C        = completeness of data

               Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.

                    Murshudov, G. N. & Dodson,
                    E. J. (1997). Simplified error estimation a la
                    Cruickshank in macromolecular crystallography.
                    CCP4 Newsletter on Protein Crystallography, No. 33,
                    January 1997, pp. 31-39.

                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html
;

   #
   _item.name            "_refine.overall_SU_R_Cruickshank_DPI"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine.overall_SU_R_Cruickshank_DPI"
   _pdbx_item_description.description  "The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI)"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.overall_SU_R_Cruickshank_DPI"    0    0  
     "_refine.overall_SU_R_Cruickshank_DPI"    0  0.7  
     "_refine.overall_SU_R_Cruickshank_DPI"  0.7  0.7  
   #
   _item_type.code  float
   #
save_
#
save__refine.overall_SU_R_free
   _item_description.description  
;              The overall standard uncertainty (estimated standard deviation)
               of the displacement parameters based on the free R value.

               The overall standard uncertainty (sigma~B~) gives an idea
               of the uncertainty in the B values of averagely defined
               atoms (atoms with B values equal to the average B value).

                                      N~a~
               (sigma~B~)^2^ = 0.65 ---------- (R~free~)^2^ (D~min~)^2^ C^-2/3^
                                    (N~o~-N~p~)


               N~a~     = number of atoms included in refinement
               N~o~     = number of observations
               N~p~     = number of parameters refined
               R~free~  = conventional free crystallographic R value calculated
                        using reflections not included in refinement
               D~min~   = maximum resolution
               C        = completeness of data

               Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.

                    Murshudov, G. N. & Dodson,
                    E. J. (1997). Simplified error estimation a la
                    Cruickshank in macromolecular crystallography.
                    CCP4 Newsletter on Protein Crystallography, No. 33,
                    January 1997, pp. 31-39.

                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html
;

   #
   _item.name            "_refine.overall_SU_R_free"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine.overall_SU_R_free"     0     0  
     "_refine.overall_SU_R_free"     0  0.45  
     "_refine.overall_SU_R_free"  0.45  0.45  
   #
   _item_type.code  float
   #
save_
#
save__refine.overall_FOM_free_R_set
   _item_description.description  
;              Average figure of merit of phases of reflections not included
               in the refinement.

               This value is derived from the likelihood function.

               FOM           = I~1~(X)/I~0~(X)

               I~0~, I~1~     = zero- and first-order modified Bessel functions
                               of the first kind
               X              = sigma~A~ |E~o~| |E~c~|/SIGMA
               E~o~, E~c~     = normalized observed and calculated structure
                               factors
               sigma~A~       = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~)
                               estimated using maximum likelihood
               Sigma~P~       = sum~{atoms in model}~ f^2^
               Sigma~N~       = sum~{atoms in crystal}~ f^2^
               f              = form factor of atoms
               delta~x~       = expected error
               SIGMA          = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^]
               sigma~{E;exp}~ = uncertainties of normalized observed
                               structure factors
               epsilon       = multiplicity of the diffracting plane

               Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).
                    Acta Cryst. D53, 240-255.
;

   #
   _item.name            "_refine.overall_FOM_free_R_set"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.overall_FOM_work_R_set
   _item_description.description  
;              Average figure of merit of phases of reflections included in
               the refinement.

               This value is derived from the likelihood function.

               FOM           = I~1~(X)/I~0~(X)

               I~0~, I~1~     = zero- and first-order modified Bessel functions
                               of the first kind
               X              = sigma~A~ |E~o~| |E~c~|/SIGMA
               E~o~, E~c~     = normalized observed and calculated structure
                               factors
               sigma~A~       = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~)
                               estimated using maximum likelihood
               Sigma~P~       = sum~{atoms in model}~ f^2^
               Sigma~N~       = sum~{atoms in crystal}~ f^2^
               f              = form factor of atoms
               delta~x~       = expected error
               SIGMA          = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^]
               sigma~{E;exp}~ = uncertainties of normalized observed
                               structure factors
               epsilon       = multiplicity of the diffracting plane

               Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).
                    Acta Cryst. D53, 240-255.
;

   #
   _item.name            "_refine.overall_FOM_work_R_set"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refln.pdbx_r_free_flag
   _item_description.description  
;              The R-free flag originally assigned to the reflection.  The convention used for
               labeling the work and test sets differs depending on choice of data processing
               software and refinement program.
;

   #
   _item.name            "_refln.pdbx_r_free_flag"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__reflns.pdbx_CC_half
   _item_description.description  
;             The Pearson's correlation coefficient expressed as a decimal value
              between the average intensities from randomly selected
              half-datasets.

	      Ref: Karplus & Diederichs (2012), Science 336, 1030-33
;

   #
   _item.name            "_reflns.pdbx_CC_half"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.name
   _item_range.minimum
   _item_range.maximum
     "_reflns.pdbx_CC_half"  0  1  
     "_reflns.pdbx_CC_half"  1  1  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.pdbx_CC_half"  0.75  0.75  
     "_reflns.pdbx_CC_half"  0.75  1.00  
     "_reflns.pdbx_CC_half"  1.00  1.00  
   #
save_
#
save__reflns.pdbx_CC_star
   _item_description.description  
;             Estimates the value of CC_true, the true correlation coefficient between
              the average intensities from randomly selected half-datasets.

              CC_star = sqrt(2*CC_half/(1+CC_half)), where both CC_star and CC_half (CC1/2)

	      Ref: Karplus & Diederichs (2012), Science 336, 1030-33
;

   #
   _item.name            "_reflns.pdbx_CC_star"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.name
   _item_range.minimum
   _item_range.maximum
     "_reflns.pdbx_CC_star"  0  0  
     "_reflns.pdbx_CC_star"  0  1  
     "_reflns.pdbx_CC_star"  1  1  
   #
save_
#
save__reflns.pdbx_R_split
   _item_description.description  
;             R split measures the agreement between the sets of intensities created by merging
              odd- and even-numbered images  from the overall data.

	      Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty
              and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341
;

   #
   _item.name            "_reflns.pdbx_R_split"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.maximum  2
   _item_range.minimum  0
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.pdbx_R_split"  0.01  0.01  
     "_reflns.pdbx_R_split"  0.01   0.3  
   #
save_
#
save__reflns_shell.pdbx_CC_half
   _item_description.description  
;             The Pearson's correlation coefficient expressed as a decimal value
              between the average intensities from randomly selected
              half-datasets within the resolution shell.

	      Ref: Karplus & Diederichs (2012), Science 336, 1030-33
;

   #
   _item.name            "_reflns_shell.pdbx_CC_half"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.name
   _item_range.minimum
   _item_range.maximum
     "_reflns_shell.pdbx_CC_half"  0  1  
     "_reflns_shell.pdbx_CC_half"  1  1  
   #
save_
#
save__reflns_shell.pdbx_CC_star
   _item_description.description  
;             Estimates the value of CC_true, the true correlation coefficient
              between the average intensities from randomly selected half-datasets
              within the resolution shell.

              CC_star = sqrt(2*CC_half/(1+CC_half))

	      Ref: Karplus & Diederichs (2012), Science 336, 1030-33
;

   #
   _item.name            "_reflns_shell.pdbx_CC_star"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.name
   _item_range.minimum
   _item_range.maximum
     "_reflns_shell.pdbx_CC_star"  0  0  
     "_reflns_shell.pdbx_CC_star"  0  1  
     "_reflns_shell.pdbx_CC_star"  1  1  
   #
save_
#
save__reflns_shell.pdbx_R_split
   _item_description.description  
;
              R split measures the agreement between the sets of intensities created by merging
              odd- and even-numbered images from the data within the resolution shell.

	      Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass,
	      A. Barty and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341
;

   #
   _item.name            "_reflns_shell.pdbx_R_split"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.maximum  10
   _item_range.minimum  0
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.pdbx_R_split"  0.01  0.01  
     "_reflns_shell.pdbx_R_split"  0.01   3.2  
   #
save_
#
save_pdbx_database_status_history
   _category.description     
;             The pdbx_database_status_history category records the time evolution of entry
              processing status.
;

   _category.id              pdbx_database_status_history
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_database_status_history.ordinal"  
     "_pdbx_database_status_history.entry_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     pdbx_group       
   #
   _category_examples.case  
;
     _pdbx_database_status_history.entry_id           'D_0000000000'
     _pdbx_database_status_history.ordinal            1
     _pdbx_database_status_history.date_begin         2014-01-01
     _pdbx_database_status_history.date_end           2014-01-01
     _pdbx_database_status_history.status_code        PROC
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_database_status_history
   #
save_
#
save__pdbx_database_status_history.entry_id
   _item_description.description  "     The value of _pdbx_database_status_history.entry_id identifies the entry data block."
   #
   _item.name            "_pdbx_database_status_history.entry_id"
   _item.category_id     pdbx_database_status_history
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_database_status_history.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_examples.case  D_0000000000
   #
save_
#
save__pdbx_database_status_history.ordinal
   _item_description.description  
;              Ordinal index for the status history list.
;

   #
   _item.name            "_pdbx_database_status_history.ordinal"
   _item.category_id     pdbx_database_status_history
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_database_status_history.date_begin
   _item_description.description  
;              This is the date of the start of the current processing status state.
;

   #
   _item.name            "_pdbx_database_status_history.date_begin"
   _item.category_id     pdbx_database_status_history
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2014-01-29
   #
save_
#
save__pdbx_database_status_history.date_end
   _item_description.description  
;              This is the date of the end of the current processing status state.
;

   #
   _item.name            "_pdbx_database_status_history.date_end"
   _item.category_id     pdbx_database_status_history
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  2014-01-30
   #
save_
#
save__pdbx_database_status_history.status_code
   _item_description.description  "              Current entry processing status."
   #
   _item.name            "_pdbx_database_status_history.status_code"
   _item.category_id     pdbx_database_status_history
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PROC  "To be processed"  
     WAIT  "Processing started, waiting for author input to continue processing"  
     REL   Released  
     HOLD  "On hold until yyyy-mm-dd"  
     HPUB  "On hold until publication"  
     AUTH  "Processed, waiting for author review and approval"  
     POLC  "Processing, waiting for a policy decision"  
     REPL  "Author sent new coordinates to be incorporated"  
     AUCO  "Author corrections pending review"  
   #
   loop_
   _item_examples.case
     PROC  
     WAIT  
   #
save_
#
save__pdbx_database_status_history.details
   _item_description.description  
;              Special details about the current process status state.
;

   #
   _item.name            "_pdbx_database_status_history.details"
   _item.category_id     pdbx_database_status_history
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_em_assembly
   _category.description     
;   Data items in the EM_ASSEMBLY category record details
    about the imaged EM sample.
;

   _category.id              em_assembly
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_assembly.id"  
     "_em_assembly.entry_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_legacy_group  
   #
   _category_examples.detail  
; Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
; _em_assembly.id                   1
  _em_assembly.entry_id             1DYL
  _em_assembly.name                 virus
  _em_assembly.aggregation_state    PARTICLE
  _em_assembly.composition          virus
  _em_assembly.num_components       1
  _em_assembly.mol_wt_exp           .
  _em_assembly.mol_wt_theo          .
  _em_assembly.mol_wt_method        .
  _em_assembly.details              .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_assembly
   #
save_
#
save__em_assembly.id
   _item_description.description  
;    The value of _em_assembly.id must uniquely identify
     a collection of observed complexes.
;

   #
   _item.name            "_em_assembly.id"
   _item.category_id     em_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_assembly.entry_id
   _item_description.description  "    This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_em_assembly.entry_id"
   _item.category_id     em_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_assembly.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_assembly.name
   _item_description.description  "    The name of the assembly of observed complexes."
   #
   _item.name            "_em_assembly.name"
   _item.category_id     em_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_assembly.name"
   #
   _item_related.related_name   "_em_entity_assembly.name"
   _item_related.function_code  replacedby
   #
   _item_examples.case  "MaB1 Fab Fragment bound to Human Rhinovirus"
   #
save_
#
save__em_assembly.aggregation_state
   _item_description.description  "    A description of the aggregation state of the assembly."
   #
   _item.name            "_em_assembly.aggregation_state"
   _item.category_id     em_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "2D CRYSTAL"  
     "3D CRYSTAL"  
     "INDIVIDUAL STRUCTURE"  
     FILAMENT  
     ICOSAHEDRAL  
     PARTICLE  
     TISSUE  
     CELL  
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_assembly.aggregation_state"
   #
   _item_related.related_name   "_em_experiment.aggregation_state"
   _item_related.function_code  replacedby
   #
save_
#
save__em_assembly.composition
   _item_description.description  "    The composition of the assembly."
   #
   _item.name            "_em_assembly.composition"
   _item.category_id     em_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Protein/DNA complex"  
     Virus  
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_assembly.composition"
   #
   _item_related.related_name   "_em_entity_assembly.oligomeric_details"
   _item_related.function_code  replacedby
   #
save_
#
save__em_assembly.num_components
   _item_description.description  "    The number of components of the biological assembly."
   #
   _item.name            "_em_assembly.num_components"
   _item.category_id     em_assembly
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  3
   #
save_
#
save__em_assembly.mol_wt_exp
   _item_description.description  
;    The value (in megadaltons) of the experimentally
     determined molecular weight of the assembly.
;

   #
   _item.name            "_em_assembly.mol_wt_exp"
   _item.category_id     em_assembly
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  megadaltons
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_assembly.mol_wt_exp"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_em_entity_assembly_molwt.value"              replacedby  
     "_em_entity_assembly_molwt.units"              replacedby  
     "_em_entity_assembly_molwt.experimental_flag"  replacedby  
   #
   _item_examples.case  3.5
   #
save_
#
save__em_assembly.mol_wt_theo
   _item_description.description  
;    The value (in megadaltons) of the theoretically
     determined molecular weight of the assembly.
;

   #
   _item.name            "_em_assembly.mol_wt_theo"
   _item.category_id     em_assembly
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  megadaltons
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_assembly.mol_wt_theo"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_em_entity_assembly_molwt.value"              replacedby  
     "_em_entity_assembly_molwt.units"              replacedby  
     "_em_entity_assembly_molwt.experimental_flag"  replacedby  
   #
   _item_examples.case  3.5
   #
save_
#
save__em_assembly.mol_wt_method
   _item_description.description  "    The method used to determine the molecular weight."
   #
   _item.name            "_em_assembly.mol_wt_method"
   _item.category_id     em_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_assembly.mol_wt_method"
   #
   _item_related.related_name   "_em_entity_assembly_molwt.method"
   _item_related.function_code  replacedby
   #
save_
#
save__em_assembly.details
   _item_description.description  "    Any additional details describing the imaged sample."
   #
   _item.name            "_em_assembly.details"
   _item.category_id     em_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_assembly.details"
   #
   _item_related.related_name   "_em_entity_assembly.details"
   _item_related.function_code  replacedby
   #
   _item_examples.case  " The sample was monodisperse"
   #
save_
#
save_em_entity_assembly
   _category.description     
;    Data items in the EM_ENTITY_ASSEMBLY category
     record details about each component of
     the complex.
;

   _category.id              em_entity_assembly
   _category.mandatory_code  no
   #
   _category_key.name  "_em_entity_assembly.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   loop_
   _category_examples.detail
   _category_examples.case
     " Example 1 -- based on PDB entry 1C2W"  
;
#   _em_entity_assembly.assembly_id      1     #V4
   _em_entity_assembly.id               1
   _em_entity_assembly.name             '50S Ribosomal Subunit'
   _em_entity_assembly.type             RIBOSOME
   _em_entity_assembly.parent_id        0     #V5
   _em_entity_assembly.synonym          ?
   _em_entity_assembly.details          ?
#   _em_entity_assembly.go_id            ?     #V4
   _em_entity_assembly.entity_id_list   ?     #V5
   _em_entity_assembly.source           ?     #V5
;
  
     " Example 2 -- based on PDB entry 3IY7"  
; loop_
#  _em_entity_assembly.assembly_id  #V4
  _em_entity_assembly.id
  _em_entity_assembly.name
  _em_entity_assembly.type
  _em_entity_assembly.parent_id    #V5
  _em_entity_assembly.synonym
  _em_entity_assembly.details
#  1  1 'Fab fragment from MAb F interacting with feline panleukopenia virus (FPV)' COMPLEX  ? ?  #V4
#  1  2 'feline panleukopenia virus' VIRUS  FPV ?                                                 #V4
#  1  3 'Fab fragment from Mab F' COMPLEX  Fab ?                                                  #V4
  1 'Fab fragment from MAb F interacting with feline panleukopenia virus (FPV)' COMPLEX 0 ? ?  #V5
  2 'feline panleukopenia virus' VIRUS 1 FPV ?                                                 #V5
  3 'Fab fragment from Mab F' COMPLEX 1 Fab ?                                                  #V5
;
  
   #
save_
#
save__em_entity_assembly.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_entity_assembly.id"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.id"
   #
save_
#
save__em_entity_assembly.assembly_id
   _item_description.description  
;    This data item is a pointer to _em_assembly.id in the
     ASSEMBLY category.
;

   #
   _item.name            "_em_entity_assembly.assembly_id"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.assembly_id"
   #
save_
#
save__em_entity_assembly.parent_id
   _item_description.description  
;    The parent of this assembly.
     This data item is an internal category pointer to _em_entity_assembly.id.
     By convention, the full assembly (top of hierarchy) is assigned parent id 0 (zero).
;

   #
   _item.name            "_em_entity_assembly.parent_id"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.parent_id"
   #
save_
#
save__em_entity_assembly.source
   _item_description.description  
; The type of source (e.g., natural source) for the component (sample or sample
subcomponent)
;

   #
   _item.name            "_em_entity_assembly.source"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_entity_assembly.source"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     NATURAL  
     RECOMBINANT  
     "MULTIPLE SOURCES"  
     SYNTHETIC  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.source"
   #
save_
#
save__em_entity_assembly.type
   _item_description.description  " The general type of the sample or sample subcomponent."
   #
   _item.name            "_em_entity_assembly.type"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_entity_assembly.type"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     TISSUE                             .  
     CELL                               .  
     "ORGANELLE OR CELLULAR COMPONENT"  .  
     COMPLEX                            .  
     VIRUS                              .  
     RIBOSOME                           .  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.type"
   #
save_
#
save__em_entity_assembly.name
   _item_description.description  "   The name of the sample or sample subcomponent."
   #
   _item.name            "_em_entity_assembly.name"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Ternary complex of alpha-tubulin with tubulin folding cofactors TBCE and TBCB"  
     "80S Ribosome bound to emetine"  
     "messenger RNA"  
     "initiation factor 2"  
     GroEL  
     "antibody Fab fragment"  
   #
   _item_related.related_name   "_em_assembly.name"
   _item_related.function_code  replaces
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.name"
   #
save_
#
save__em_entity_assembly.details
   _item_description.description  "   Additional details about the sample or sample subcomponent."
   #
   _item.name            "_em_entity_assembly.details"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Fab fragment generated by proteolytic cleavage of LA2 IgG antibody."
   #
   _item_related.related_name   "_em_assembly.details"
   _item_related.function_code  replaces
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.details"
   #
save_
#
save__em_entity_assembly.go_id
   _item_description.description  
; The Gene Ontology (GO) identifier for the component.
  The GO id is the appropriate identifier used by the Gene Ontology
  Consortium. Reference: Nature Genetics vol 25:25-29 (2000).
;

   #
   _item.name            "_em_entity_assembly.go_id"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     GO:0005876  
     GO:0015630  
   #
   _pdbx_item_context.type       WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.go_id"
   #
save_
#
save__em_entity_assembly.ipr_id
   _item_description.description  
;  The InterPro (IPR) identifier for the component.
   The IPR id is the appropriate identifier used by the Interpro Resource.
   Reference: Nucleic Acid Research vol 29(1):37-40(2001).
;

   #
   _item.name            "_em_entity_assembly.ipr_id"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     001304  
     002353  
   #
   _pdbx_item_context.type       WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.ipr_id"
   #
save_
#
save__em_entity_assembly.synonym
   _item_description.description  "             Alternative name of the component."
   #
   _item.name            "_em_entity_assembly.synonym"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  FADV-1
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.synonym"
   #
save_
#
save__em_entity_assembly.number_of_copies
   _item_description.description  "   number of copies"
   #
   _item.name            "_em_entity_assembly.number_of_copies"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.number_of_copies"
   #
save_
#
save__em_entity_assembly.oligomeric_details
   _item_description.description  "   oligomeric details"
   #
   _item.name            "_em_entity_assembly.oligomeric_details"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_related.related_name   "_em_assembly.composition"
   _item_related.function_code  replaces
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.oligomeric_details"
   #
save_
#
save__em_entity_assembly.entity_id_list
   _item_description.description  
;  macromolecules associated with this component, if defined
   as comma separated list of entity ids (integers).
;

   #
   _item.name            "_em_entity_assembly.entity_id_list"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  1,2,3,4
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.entity_id_list"
   #
save_
#
save__em_entity_assembly.ebi_organism_scientific
   _item_description.description  
;   The species of the natural organism from which the component
    was obtained.
;

   #
   _item.name            "_em_entity_assembly.ebi_organism_scientific"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_organism_scientific"
   #
save_
#
save__em_entity_assembly.ebi_organism_common
   _item_description.description  
;   The common name of the species of the natural organism from which
    the component was obtained.
;

   #
   _item.name            "_em_entity_assembly.ebi_organism_common"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_organism_common"
   #
save_
#
save__em_entity_assembly.ebi_strain
   _item_description.description  
;    The strain of the natural organism from which the component was
      obtained, if relevant.
;

   #
   _item.name            "_em_entity_assembly.ebi_strain"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_strain"
   #
save_
#
save__em_entity_assembly.ebi_tissue
   _item_description.description  
;  The tissue of the natural organism from which the component was
   obtained.
;

   #
   _item.name            "_em_entity_assembly.ebi_tissue"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     heart  
     liver  
     "eye lens"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_tissue"
   #
save_
#
save__em_entity_assembly.ebi_cell
   _item_description.description  
;              The cell from which the component was
               obtained.
;

   #
   _item.name            "_em_entity_assembly.ebi_cell"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     CHO   
     HELA  
     3T3   
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_cell"
   #
save_
#
save__em_entity_assembly.ebi_organelle
   _item_description.description  
;   The organelle from which the component was
    obtained.
;

   #
   _item.name            "_em_entity_assembly.ebi_organelle"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     golgi          
     mitochondrion  
     cytoskeleton   
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_organelle"
   #
save_
#
save__em_entity_assembly.ebi_cellular_location
   _item_description.description  "   The cellular location of the component."
   #
   _item.name            "_em_entity_assembly.ebi_cellular_location"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     cytoplasm  
     "endoplasmic reticulum"  
     "plasma membrane"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_cellular_location"
   #
save_
#
save__em_entity_assembly.ebi_engineered
   _item_description.description  "    A flag to indicate whether the component is engineered."
   #
   _item.name            "_em_entity_assembly.ebi_engineered"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_engineered"
   #
save_
#
save__em_entity_assembly.ebi_expression_system
   _item_description.description  "   The expression system used to produce the component."
   #
   _item.name            "_em_entity_assembly.ebi_expression_system"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "eschericia coli"  
     "saccharomyces cerevisiae"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_expression_system"
   #
save_
#
save__em_entity_assembly.ebi_expression_system_plasmid
   _item_description.description  "   The plasmid used to produce the component."
   #
   _item.name            "_em_entity_assembly.ebi_expression_system_plasmid"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     pBR322  
     pMB9    
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly.ebi_expression_system_plasmid"
   #
save_
#
save__em_entity_assembly.mutant_flag
   _item_description.description  "   mutant flag"
   #
   _item.name            "_em_entity_assembly.mutant_flag"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.mutant_flag"
   #
save_
#
save__em_entity_assembly.chimera
   _item_description.description  "   An indication if an assembly is contains a chimeric polymer"
   #
   _item.name            "_em_entity_assembly.chimera"
   _item.category_id     em_entity_assembly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_entity_assembly.chimera"
   #
save_
#
save_em_virus_entity
   _category.description     
;   Data items in the EM_VIRUS_ENTITY category record details
    of the icosahedral virus.
;

   _category.id              em_virus_entity
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_virus_entity.id"  
     "_em_virus_entity.entity_assembly_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
; Example 1 - based on PDB entry 1DYL and laboratory records for the
             structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;  loop_
   _em_virus_entity.id
   _em_virus_entity.virus_host_category
   _em_virus_entity.virus_host_species
   _em_virus_entity.virus_type
   _em_virus_entity.virus_isolate
   _em_virus_entity.ictvdb_id
   _em_virus_entity.entity_assembly_id
   _em_virus_entity.enveloped
   _em_virus_entity.empty
   1  'VERTERBRATES' 'HOMO SAPIENS' 'VIRUS' 'STRAIN'  '00.073.0.01.023' 1 'YES' 'NO'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_virus_entity
   #
save_
#
save__em_virus_entity.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_virus_entity.id"
   _item.category_id     em_virus_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_virus_entity.virus_host_category
   _item_description.description  "   The host category description for the virus."
   #
   _item.name            "_em_virus_entity.virus_host_category"
   _item.category_id     em_virus_entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     ALGAE  
     ARCHAEA  
     BACTERIA(EUBACTERIA)  
     FUNGI  
     INVERTEBRATES  
     "PLANTAE (HIGHER PLANTS)"  
     PROTOZOA  
     VERTEBRATES  
   #
save_
#
save__em_virus_entity.virus_host_species
   _item_description.description  "  The host species from which the virus was isolated."
   #
   _item.name            "_em_virus_entity.virus_host_species"
   _item.category_id     em_virus_entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "homo sapiens"  
     "gallus gallus"  
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_virus_entity.virus_host_species"
   #
   _item_related.related_name   "_em_virus_natural_host.organism"
   _item_related.function_code  replacedby
   #
save_
#
save__em_virus_entity.virus_host_growth_cell
   _item_description.description  "   The host cell from which the virus was isolated."
   #
   _item.name            "_em_virus_entity.virus_host_growth_cell"
   _item.category_id     em_virus_entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     HELA  
     CHO   
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_virus_entity.virus_host_growth_cell"
   #
   _item_related.related_name   "_em_virus_natural_host.strain"
   _item_related.function_code  replacedby
   #
save_
#
save__em_virus_entity.virus_type
   _item_description.description  "   The type of virus."
   #
   _item.name            "_em_virus_entity.virus_type"
   _item.category_id     em_virus_entity
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_virus_entity.virus_type"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_em_virus_entity.virus_type"  VIRION                 .  
     "_em_virus_entity.virus_type"  SATELLITE              .  
     "_em_virus_entity.virus_type"  PRION                  .  
     "_em_virus_entity.virus_type"  VIROID                 .  
     "_em_virus_entity.virus_type"  "VIRUS-LIKE PARTICLE"  .  
   #
save_
#
save__em_virus_entity.virus_isolate
   _item_description.description  "   The isolate from which the virus was obtained."
   #
   _item.name            "_em_virus_entity.virus_isolate"
   _item.category_id     em_virus_entity
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_virus_entity.virus_isolate"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     STRAIN       
     SEROTYPE     
     SEROCOMPLEX  
     SUBSPECIES   
     SPECIES      
     OTHER        
   #
save_
#
save__em_virus_entity.ictvdb_id
   _item_description.description  
;     The International Committee on Taxonomy of Viruses
      (ICTV) Taxon Identifier is the Virus Code used throughout the
      ICTV database (ICTVdb). The ICTVdb id is the appropriate
      identifier used by the International Committee on Taxonomy of Viruses
      Resource. Reference: Virus Taxonomy, Academic Press (1999).
      ISBN:0123702003.
      NOTE: ICTV no longer maintains ids; maintained for legacy only.
;

   #
   _item.name            "_em_virus_entity.ictvdb_id"
   _item.category_id     em_virus_entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  NL-54
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_virus_entity.ictvdb_id"
   #
save_
#
save__em_virus_entity.entity_assembly_id
   _item_description.description  
;    This data item is a pointer to _em_virus_entity.id in the
     ENTITY_ASSEMBLY category.
;

   #
   _item.name            "_em_virus_entity.entity_assembly_id"
   _item.category_id     em_virus_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_virus_entity.entity_assembly_id"
   _item_linked.parent_name  "_em_entity_assembly.id"
   #
save_
#
save__em_virus_entity.enveloped
   _item_description.description  "    Flag to indicate if the virus is enveloped or not."
   #
   _item.name            "_em_virus_entity.enveloped"
   _item.category_id     em_virus_entity
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_virus_entity.enveloped"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__em_virus_entity.empty
   _item_description.description  "  Flag to indicate if the virus is empty or not."
   #
   _item.name            "_em_virus_entity.empty"
   _item.category_id     em_virus_entity
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_virus_entity.empty"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__em_virus_entity.details
   _item_description.description  "    Additional details about this virus entity"
   #
   _item.name            "_em_virus_entity.details"
   _item.category_id     em_virus_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_em_sample_preparation
   _category.description     
;   Data items in the EM_SAMPLE_PREPARATION category
    record details of sample conditions prior to and upon loading
    onto grid support.
;

   _category.id              em_sample_preparation
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_sample_preparation.id"  
     "_em_sample_preparation.entry_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_legacy_group  
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
  _em_sample_preparation.entry_id                   1DYL
  _em_sample_preparation.id                         1
  _em_sample_preparation.ph                         7.6
  _em_sample_preparation.buffer_id                  1
  _em_sample_preparation.sample_concentration       5
  _em_sample_preparation.2d_crystal_grow_id         .
  _em_sample_preparation.support_id                 1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_sample_preparation
   #
save_
#
save__em_sample_preparation.entry_id
   _item_description.description  "  This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_em_sample_preparation.entry_id"
   _item.category_id     em_sample_preparation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_sample_preparation.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_sample_preparation.id
   _item_description.description  
;   The value of _em_sample_preparation.id must
    uniquely identify the sample preparation.
;

   #
   _item.name            "_em_sample_preparation.id"
   _item.category_id     em_sample_preparation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_sample_preparation.ph
   _item_description.description  "   The pH value of the observed sample buffer."
   #
   _item.name            "_em_sample_preparation.ph"
   _item.category_id     em_sample_preparation
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  5.5
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_sample_preparation.ph"
   #
   _item_related.related_name   "_em_buffer.pH"
   _item_related.function_code  replacedby
   #
save_
#
save__em_sample_preparation.buffer_id
   _item_description.description  
;   This data item is a pointer to _em_buffer.id in the
    BUFFER category.
;

   #
   _item.name            "_em_sample_preparation.buffer_id"
   _item.category_id     em_sample_preparation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__em_sample_preparation.sample_concentration
   _item_description.description  
;   The value of the concentration (mg per milliliter)
    of the complex in the sample.
;

   #
   _item.name            "_em_sample_preparation.sample_concentration"
   _item.category_id     em_sample_preparation
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  mg_per_ml
   #
   _item_examples.case  1.35
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_sample_preparation.sample_concentration"
   #
   _item_related.related_name   "_em_specimen.concentration"
   _item_related.function_code  replacedby
   #
save_
#
save__em_sample_preparation.2d_crystal_grow_id
   _item_description.description  
;  This data item is a pointer to _em_2d_crystal_grow.id
   in the 2D_CRYSTAL_GROW category.
;

   #
   _item.name            "_em_sample_preparation.2d_crystal_grow_id"
   _item.category_id     em_sample_preparation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__em_sample_preparation.support_id
   _item_description.description  "   This data item is a pointer to _em_sample_support.id  in the EM_SAMPLE_SUPPORT category."
   #
   _item.name            "_em_sample_preparation.support_id"
   _item.category_id     em_sample_preparation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__em_sample_preparation.entity_assembly_id
   _item_description.description  "  This data item is a pointer to _entity_assembly.id in the   em_entity_assembly category."
   #
   _item.name            "_em_sample_preparation.entity_assembly_id"
   _item.category_id     em_sample_preparation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__em_sample_preparation.details
   _item_description.description  "   Details of the specimen preparation"
   #
   _item.name            "_em_sample_preparation.details"
   _item.category_id     em_sample_preparation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.detail
   _item_examples.case
     1  
;   Detergent-solubilized particles eluted from the cation-exchange
    column were directly adsorbed for 1 min to parlodion carbon-coated
    copper grids rendered hydrophilic by glow discharge at low pressure
    in air. Grids were washed with 4 drops of double-distilled water
    and stained with 2 drops of 0.75% uranyl formate.
;
  
     2  
; Selectively stained by injection of horseradish peroxidase,
  embedded in Spurr's resin and cut into 2-3 um thick sections.
;
  
     3  
; S. cerevisiae PDC was purified to near homogeneity
  from baker's yeast by modification of a published procedure. Highly
  purified E1 was obtained by resolution of PDC with 2 M NaCl at pH 7.3
  followed by FPLC on a Superdex 200 column. The weight-average molecular
  weight of the PDC was determined by light scattering measurement to be
  ~8 x 106. On the basis of the known molecular weight of the complex and
  its component enzymes and the experimentally determined polypeptide chain
  ratios of E2/BP/E3, we estimated that the subunit composition of the
  S. cerevisiae PDC is ~24 E1 tetramers, 60 E2 monomers, 12 BP monomers,
  and 8 E3 dimers. Sufficient E1 was added to a sample of the PDC
  preparation to increase the molar ratio of E1/E2 core to 60:1.
;
  
     4  "  embedded in vitreous ice."  
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_sample_preparation.details"
   #
   _item_related.related_name   "_em_specimen.details"
   _item_related.function_code  replacedby
   #
save_
#
save_em_sample_support
   _category.description     
;   Data items in the EM_SAMPLE_SUPPORT category record details
    of the electron microscope grid type, grid support film and pretreatment
    of whole before sample is applied
;

   _category.id              em_sample_support
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_sample_support.id"  
     "_em_sample_support.specimen_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
   _em_sample_support.id               1
   _em_sample_support.film_material    'HOLEY CARBON'
   _em_sample_support.grid_material    COPPER
   _em_sample_support.grid_mesh_size   400
   _em_sample_support.details        'GLOW DISCHARGED 120 seconds'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_sample_support
   #
save_
#
save__em_sample_support.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_sample_support.id"
   _item.category_id     em_sample_support
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_sample_support.film_material
   _item_description.description  "   The support material covering the em grid."
   #
   _item.name            "_em_sample_support.film_material"
   _item.category_id     em_sample_support
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     CARBON  
     "FORMVAR PLUS CARBON"  
     "CELLULOSE ACETATE PLUS CARBON"  
     "PARLODION PLUS CARBON"  
     "HOLEY CARBON"  
     "SILICON DIOXIDE"  
   #
save_
#
save__em_sample_support.method
   _item_description.description  "   A description of the method used to produce the support film."
   #
   _item.name            "_em_sample_support.method"
   _item.category_id     em_sample_support
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "1%formvar in chloroform cast on distilled water"
   #
save_
#
save__em_sample_support.grid_material
   _item_description.description  "   The name of the material from which the grid is made."
   #
   _item.name            "_em_sample_support.grid_material"
   _item.category_id     em_sample_support
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     COPPER  
     COPPER/PALLADIUM  
     COPPER/RHODIUM  
     GOLD  
     "GRAPHENE OXIDE"  
     NICKEL  
     NICKEL/TITANIUM  
     PLATINUM  
     "SILICON NITRIDE"  
     TUNGSTEN  
     TITANIUM  
     MOLYBDENUM  
   #
save_
#
save__em_sample_support.grid_mesh_size
   _item_description.description  "   The value of the mesh size (divisions per inch) of the em grid."
   #
   _item.name            "_em_sample_support.grid_mesh_size"
   _item.category_id     em_sample_support
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  400
   #
   _item_range.minimum  1
   _item_range.maximum  .
   #
save_
#
save__em_sample_support.grid_type
   _item_description.description  "   A description of the grid type."
   #
   _item.name            "_em_sample_support.grid_type"
   _item.category_id     em_sample_support
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_sample_support.grid_type"  "PELCO Ultrathin Carbon with Lacey Carbon"  .  
     "_em_sample_support.grid_type"  Quantifoil                                  .  
     "_em_sample_support.grid_type"  "Quantifoil R0.6/1"                         .  
     "_em_sample_support.grid_type"  "Quantifoil R1/1"                           .  
     "_em_sample_support.grid_type"  "Quantifoil R1/2"                           .  
     "_em_sample_support.grid_type"  "Quantifoil R1/4"                           .  
     "_em_sample_support.grid_type"  "Quantifoil R2/1"                           .  
     "_em_sample_support.grid_type"  "Quantifoil R2/2"                           .  
     "_em_sample_support.grid_type"  "Quantifoil R2/4"                           .  
     "_em_sample_support.grid_type"  "Quantifoil R3/3"                           .  
     "_em_sample_support.grid_type"  "Quantifoil R3/5"                           .  
     "_em_sample_support.grid_type"  "Quantifoil R3.5/1"                         .  
     "_em_sample_support.grid_type"  "Quantifoil R1.2/1.3"                       .  
     "_em_sample_support.grid_type"  "Quantifoil R1.2/20"                        .  
     "_em_sample_support.grid_type"  "Quantifoil Active R2/1"                    .  
     "_em_sample_support.grid_type"  "Quantifoil Active R1.6/0.9"                .  
     "_em_sample_support.grid_type"  "Quantifoil Active R1.2/0.8"                .  
     "_em_sample_support.grid_type"  HexAuFoil                                   .  
     "_em_sample_support.grid_type"  UltrAuFoil                                  .  
     "_em_sample_support.grid_type"  "UltrAuFoil R0./1"                          .  
     "_em_sample_support.grid_type"  "UltrAuFoil R1.2/1.3"                       .  
     "_em_sample_support.grid_type"  "UltrAuFoil R2/2"                           .  
     "_em_sample_support.grid_type"  "Au-flat 1.2/1.3"                           .  
     "_em_sample_support.grid_type"  C-flat                                      .  
     "_em_sample_support.grid_type"  C-flat-1.2/1.3                              .  
     "_em_sample_support.grid_type"  C-flat-2/1                                  .  
     "_em_sample_support.grid_type"  C-flat-1/1                                  .  
     "_em_sample_support.grid_type"  C-flat-2/2                                  .  
     "_em_sample_support.grid_type"  "EMS Formvar Carbon"                        .  
     "_em_sample_support.grid_type"  "EMS Lacey Carbon"                          .  
     "_em_sample_support.grid_type"  "SPT Labtech self-wicking R1.2/0.8"         .  
     "_em_sample_support.grid_type"  "ANTcryo ANTA Au300 R1.2/1.3"               .  
     "_em_sample_support.grid_type"  "ANTcryo ANTA Cu300 R1.2/1.3"               .  
     "_em_sample_support.grid_type"  "ANTcryo ANTA Au400 R1.2/1.3"               .  
     "_em_sample_support.grid_type"  "ANTcryo ANTA Au300 R2.0/1.0"               .  
     "_em_sample_support.grid_type"  Homemade                                    .  
   #
save_
#
save__em_sample_support.pretreatment
   _item_description.description  "   A description of the grid plus support film pretreatment."
   #
   _item.name            "_em_sample_support.pretreatment"
   _item.category_id     em_sample_support
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "glow-discharged for 30 sec in argon"
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_sample_support.pretreatment"
   #
save_
#
save__em_sample_support.details
   _item_description.description  "   Any additional details concerning the sample support."
   #
   _item.name            "_em_sample_support.details"
   _item.category_id     em_sample_support
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "The grid was coated with gold prior to use"
   #
save_
#
save__em_sample_support.specimen_id
   _item_description.description  "   This data item is a pointer to _em_sample_preparation.id in the EM_SPECIMEN category."
   #
   _item.name            "_em_sample_support.specimen_id"
   _item.category_id     em_sample_support
   _item.mandatory_code  yes
   #
   _pdbx_item.name            "_em_sample_support.specimen_id"
   _pdbx_item.mandatory_code  yes
   #
   _item_linked.child_name   "_em_sample_support.specimen_id"
   _item_linked.parent_name  "_em_specimen.id"
   #
   _item_type.code  code
   #
save_
#
save__em_sample_support.citation_id
   _item_description.description  
;   This data item is a pointer to _citation.id
    in the CITATION category.
;

   #
   _item.name            "_em_sample_support.citation_id"
   _item.category_id     em_sample_support
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_em_sample_support.citation_id"
   _item_linked.parent_name  "_citation.id"
   #
   _item_type.code  code
   #
save_
#
save_em_buffer
   _category.description     
;   Data items in the BUFFER category
    record details of the sample buffer.
;

   _category.id              em_buffer
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_buffer.id"  
     "_em_buffer.specimen_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_buffer
   #
save_
#
save__em_buffer.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_buffer.id"
   _item.category_id     em_buffer
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_buffer.specimen_id
   _item_description.description  "  pointer to  _em_specimen.id"
   #
   _item.name            "_em_buffer.specimen_id"
   _item.category_id     em_buffer
   _item.mandatory_code  yes
   #
   _pdbx_item.name            "_em_buffer.specimen_id"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.parent_name  "_em_specimen.id"
   _item_linked.child_name   "_em_buffer.specimen_id"
   #
save_
#
save__em_buffer.name
   _item_description.description  "  The name of the buffer."
   #
   _item.name            "_em_buffer.name"
   _item.category_id     em_buffer
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Polymix buffer"
   #
save_
#
save__em_buffer.details
   _item_description.description  "   Additional details about the buffer."
   #
   _item.name            "_em_buffer.details"
   _item.category_id     em_buffer
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "20mM NaCl, 10mM Tris-HCL,1mM MgCl2,1mM EDTA"
   #
save_
#
save__em_buffer.pH
   _item_description.description  "   The pH of the sample buffer."
   #
   _item.name            "_em_buffer.pH"
   _item.category_id     em_buffer
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_buffer.pH"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_related.related_name   "_em_sample_preparation.ph"
   _item_related.function_code  replaces
   #
   _item_examples.case  5.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  14.0
   #
save_
#
save_em_vitrification
   _category.description     
; Data items in the EM_VITRIFICATION category
  record details about the method and cryogen used in
  rapid freezing of the sample on the grid prior to its
  insertion in the electron microscope
;

   _category.id              em_vitrification
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_vitrification.id"  
     "_em_vitrification.specimen_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
; Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
  _em_vitrification.entry_id               1DYL
  _em_vitrification.id                     1
  _em_vitrification.sample_preparation_id  1
  _em_vitrification.cryogen_name           "ETHANE"
  _em_vitrification.humidity               90
  _em_vitrification.temp                   95
  _em_vitrification.instrument             .
  _em_vitrification.method                 "PLUNGE VITRIFICATION"
  _em_vitrification.time_resolved_state    .
  _em_vitrification.details
  ; SAMPLES WERE PREPARED AS THIN
    LAYERS OF VITREOUS ICE AND
    MAINTAINED AT NEAR LIQUID NITROGEN
    TEMPERATURE IN THE ELECTRON MICROSCOPE
    WITH A GATAN 626-0300 CRYOTRANSFER
    HOLDER.
  ;
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_vitrification
   #
save_
#
save__em_vitrification.entry_id
   _item_description.description  "  This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_em_vitrification.entry_id"
   _item.category_id     em_vitrification
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_vitrification.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_vitrification.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_vitrification.id"
   _item.category_id     em_vitrification
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_vitrification.sample_preparation_id
   _item_description.description  
; This data item is a pointer to _em_sample_preparation.id in the
  EM_SAMPLE_PREPARATION category.
;

   #
   _item.name            "_em_vitrification.sample_preparation_id"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_vitrification.sample_preparation_id"
   #
save_
#
save__em_vitrification.specimen_id
   _item_description.description  " This data item is a pointer to _em_specimen.id"
   #
   _item.name            "_em_vitrification.specimen_id"
   _item.category_id     em_vitrification
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_vitrification.specimen_id"
   _item_linked.parent_name  "_em_specimen.id"
   #
save_
#
save__em_vitrification.cryogen_name
   _item_description.description  " This is the name of the cryogen."
   #
   _item.name            "_em_vitrification.cryogen_name"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_vitrification.cryogen_name"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     HELIUM  
     NITROGEN  
     PROPANE  
     ETHANE  
     ETHANE-PROPANE  
     METHANE  
     "FREON 22"  
     "FREON 12"  
     OTHER  
   #
save_
#
save__em_vitrification.humidity
   _item_description.description  
; Relative humidity (%) of air surrounding the specimen just prior to
vitrification.
;

   #
   _item.name            "_em_vitrification.humidity"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  90
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0    0.0  
       0.0  100.0  
     100.0  100.0  
   #
save_
#
save__em_vitrification.temp
   _item_description.description  
;  The vitrification temperature (in kelvin), e.g.,
    temperature of the plunge instrument cryogen bath.
;

   #
   _item.name            "_em_vitrification.temp"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_examples.case  90
   #
save_
#
save__em_vitrification.chamber_temperature
   _item_description.description  "  The temperature (in kelvin) of the sample just prior to vitrification."
   #
   _item.name            "_em_vitrification.chamber_temperature"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_examples.case  298
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_em_vitrification.chamber_temperature"
   _pdbx_item_range.minimum  273
   _pdbx_item_range.maximum  323
   #
save_
#
save__em_vitrification.instrument
   _item_description.description  " The type of instrument used in the vitrification process."
   #
   _item.name            "_em_vitrification.instrument"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_em_vitrification.instrument"  "CRYOSOL VITROJET"                 .  
     "_em_vitrification.instrument"  "EMS-002 RAPID IMMERSION FREEZER"  .  
     "_em_vitrification.instrument"  "FEI VITROBOT MARK I"              .  
     "_em_vitrification.instrument"  "FEI VITROBOT MARK II"             .  
     "_em_vitrification.instrument"  "FEI VITROBOT MARK III"            .  
     "_em_vitrification.instrument"  "FEI VITROBOT MARK IV"             .  
     "_em_vitrification.instrument"  "GATAN CRYOPLUNGE 3"               .  
     "_em_vitrification.instrument"  "HOMEMADE PLUNGER"                 .  
     "_em_vitrification.instrument"  "LEICA PLUNGER"                    .  
     "_em_vitrification.instrument"  "LEICA EM GP"                      .  
     "_em_vitrification.instrument"  "LEICA EM CPC"                     .  
     "_em_vitrification.instrument"  "LEICA KF80"                       .  
     "_em_vitrification.instrument"  "REICHERT-JUNG PLUNGER"            .  
     "_em_vitrification.instrument"  SPOTITON                           .  
     "_em_vitrification.instrument"  "SPT LABTECH CHAMELEON"            .  
     "_em_vitrification.instrument"  "ZEISS PLUNGE FREEZER CRYOBOX"     .  
   #
save_
#
save__em_vitrification.method
   _item_description.description  " The procedure for vitrification."
   #
   _item.name            "_em_vitrification.method"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "plunge freezing"
   #
save_
#
save__em_vitrification.time_resolved_state
   _item_description.description  
; The length of time after an event effecting the sample that
  vitrification was induced and a description of the event.
;

   #
   _item.name            "_em_vitrification.time_resolved_state"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "plunge 30 msec after spraying with effector"
   #
save_
#
save__em_vitrification.citation_id
   _item_description.description  
; This data item is a pointer to _citation.id in the
  CITATION category.
;

   #
   _item.name            "_em_vitrification.citation_id"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_vitrification.citation_id"
   _item_linked.parent_name  "_citation.id"
   #
save_
#
save__em_vitrification.details
   _item_description.description  "  Any additional details relating to vitrification."
   #
   _item.name            "_em_vitrification.details"
   _item.category_id     em_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Vitrification carried out in argon atmosphere."
   #
save_
#
save_em_imaging
   _category.description     
;  Data items in the EM_IMAGING category record details about
   the parameters used in imaging the sample in the electron microscope.
;

   _category.id              em_imaging
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_imaging.entry_id"  
     "_em_imaging.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
   _em_imaging.entry_id               1DYL
   _em_imaging.id                     1
   _em_imaging.sample_support_id      1
   _em_imaging.microscope_model       'FEI/PHILIPS CM200 FEG'
   _em_imaging.specimen_holder_type   'cryotransfer'
   _em_imaging.specimen_holder_model  'gatan 626-0300'
   _em_imaging.details                .
   _em_imaging.date                   1998-15-06
   _em_imaging.accelerating_voltage   200
   _em_imaging.illumination_mode      'bright field'
   _em_imaging.mode                   'low dose'
   _em_imaging.nominal_cs             2.0
   _em_imaging.nominal_defocus_min    975
   _em_imaging.nominal_defocus_max    7600
   _em_imaging.tilt_angle_min         0
   _em_imaging.tilt_angle_max         0
   _em_imaging.nominal_magnification  50000
   _em_imaging.calibrated_magnification .
   _em_imaging.electron_source        'FEG'
   _em_imaging.energy_filter          .
   _em_imaging.energy_window          .
   _em_imaging.temperature            95
   _em_imaging.detector_distance      .
   _em_imaging.recording_temperature_minimum  .
   _em_imaging.recording_temperature_maximum  .
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_imaging
   #
save_
#
save__em_imaging.entry_id
   _item_description.description  "  This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_em_imaging.entry_id"
   _item.category_id     em_imaging
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_imaging.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_imaging.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_imaging.id"
   _item.category_id     em_imaging
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_imaging.astigmatism
   _item_description.description  "   astigmatism"
   #
   _item.name            "_em_imaging.astigmatism"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_imaging.electron_beam_tilt_params
   _item_description.description  "   electron beam tilt params"
   #
   _item.name            "_em_imaging.electron_beam_tilt_params"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_imaging.residual_tilt
   _item_description.description  "   Residual tilt of the electron beam (in miliradians)"
   #
   _item.name            "_em_imaging.residual_tilt"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  milliradians
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_imaging.sample_support_id
   _item_description.description  
; This data item is a pointer to _em_sample_support.id in
  the EM_SAMPLE_SUPPORT category.
;

   #
   _item.name            "_em_imaging.sample_support_id"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_imaging.sample_support_id"
   #
save_
#
save__em_imaging.detector_id
   _item_description.description  
;   The value of _em_imaging.detector_id must uniquely identify
    the type of detector used in the experiment.
;

   #
   _item.name            "_em_imaging.detector_id"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_imaging.detector_id"
   #
save_
#
save__em_imaging.scans_id
   _item_description.description  
; The value of _em_imaging.scans_id must uniquely identify
  the image_scans used in the experiment.
;

   #
   _item.name            "_em_imaging.scans_id"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_imaging.scans_id"
   #
save_
#
save__em_imaging.microscope_id
   _item_description.description  
; This data item is a pointer to _em_microscope.id in
  the EM_MICROSCOPE category.
;

   #
   _item.name            "_em_imaging.microscope_id"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_imaging.microscope_id"
   #
save_
#
save__em_imaging.microscope_model
   _item_description.description  "  The name of the model of microscope."
   #
   _item.name            "_em_imaging.microscope_model"
   _item.category_id     em_imaging
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_em_imaging.microscope_model"  "FEI MORGAGNI"                 .  
     "_em_imaging.microscope_model"  "FEI POLARA 300"               .  
     "_em_imaging.microscope_model"  "FEI TALOS ARCTICA"            .  
     "_em_imaging.microscope_model"  "FEI TECNAI 10"                .  
     "_em_imaging.microscope_model"  "FEI TECNAI 12"                .  
     "_em_imaging.microscope_model"  "FEI TECNAI 20"                .  
     "_em_imaging.microscope_model"  "FEI TECNAI F20"               .  
     "_em_imaging.microscope_model"  "FEI TECNAI F30"               .  
     "_em_imaging.microscope_model"  "FEI TECNAI ARCTICA"           .  
     "_em_imaging.microscope_model"  "FEI TECNAI SPHERA"            .  
     "_em_imaging.microscope_model"  "FEI TECNAI SPIRIT"            .  
     "_em_imaging.microscope_model"  "FEI TITAN"                    .  
     "_em_imaging.microscope_model"  "FEI TITAN KRIOS"              .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM10"             .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM12"             .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM120T"           .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200FEG"         .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200FEG/SOPHIE"  .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200FEG/ST"      .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200FEG/UT"      .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200T"           .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM300FEG/HE"      .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM300FEG/ST"      .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM300FEG/T"       .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS EM400"            .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS EM420"            .  
     "_em_imaging.microscope_model"  "HITACHI EF2000"               .  
     "_em_imaging.microscope_model"  "HITACHI EF3000"               .  
     "_em_imaging.microscope_model"  "HITACHI H7600"                .  
     "_em_imaging.microscope_model"  "HITACHI HF2000"               .  
     "_em_imaging.microscope_model"  "HITACHI HF3000"               .  
     "_em_imaging.microscope_model"  "HITACHI H3000 UHVEM"          .  
     "_em_imaging.microscope_model"  "HITACHI H-9500SD"             .  
     "_em_imaging.microscope_model"  "JEOL 100B"                    .  
     "_em_imaging.microscope_model"  "JEOL 100CX"                   .  
     "_em_imaging.microscope_model"  "JEOL 1000EES"                 .  
     "_em_imaging.microscope_model"  "JEOL 1010"                    .  
     "_em_imaging.microscope_model"  "JEOL 1200"                    .  
     "_em_imaging.microscope_model"  "JEOL 1200EX"                  .  
     "_em_imaging.microscope_model"  "JEOL 1200EXII"                .  
     "_em_imaging.microscope_model"  "JEOL 1230"                    .  
     "_em_imaging.microscope_model"  "JEOL 1400"                    .  
     "_em_imaging.microscope_model"  "JEOL 1400/HR + YPS FEG"       .  
     "_em_imaging.microscope_model"  "JEOL 2000EX"                  .  
     "_em_imaging.microscope_model"  "JEOL 2000EXII"                .  
     "_em_imaging.microscope_model"  "JEOL 2010"                    .  
     "_em_imaging.microscope_model"  "JEOL 2010F"                   .  
     "_em_imaging.microscope_model"  "JEOL 2010HT"                  .  
     "_em_imaging.microscope_model"  "JEOL 2010HC"                  .  
     "_em_imaging.microscope_model"  "JEOL 2010UHR"                 .  
     "_em_imaging.microscope_model"  "JEOL 2011"                    .  
     "_em_imaging.microscope_model"  "JEOL 2100"                    .  
     "_em_imaging.microscope_model"  "JEOL 2100F"                   .  
     "_em_imaging.microscope_model"  "JEOL 2200FS"                  .  
     "_em_imaging.microscope_model"  "JEOL 2200FSC"                 .  
     "_em_imaging.microscope_model"  "JEOL 3000SFF"                 .  
     "_em_imaging.microscope_model"  "JEOL 3100FEF"                 .  
     "_em_imaging.microscope_model"  "JEOL 3100FFC"                 .  
     "_em_imaging.microscope_model"  "JEOL 3200FS"                  .  
     "_em_imaging.microscope_model"  "JEOL 3200FSC"                 .  
     "_em_imaging.microscope_model"  "JEOL KYOTO-3000SFF"           .  
     "_em_imaging.microscope_model"  "JEOL 3200FSC"                 .  
     "_em_imaging.microscope_model"  "JEOL 4000"                    .  
     "_em_imaging.microscope_model"  "JEOL 4000EX"                  .  
     "_em_imaging.microscope_model"  "JEOL CRYO ARM 200"            .  
     "_em_imaging.microscope_model"  "JEOL CRYO ARM 300"            .  
     "_em_imaging.microscope_model"  "SHUIMU TOTEM 120S"            .  
     "_em_imaging.microscope_model"  "SHUIMU TOTEM 200S"            .  
     "_em_imaging.microscope_model"  "SHUIMU TOTEM 300S"            .  
     "_em_imaging.microscope_model"  "SIEMENS SULEIKA"              .  
     "_em_imaging.microscope_model"  "TFS GLACIOS"                  .  
     "_em_imaging.microscope_model"  "TFS KRIOS"                    .  
     "_em_imaging.microscope_model"  "TFS TALOS"                    .  
     "_em_imaging.microscope_model"  "TFS TALOS F200C"              .  
     "_em_imaging.microscope_model"  "TFS TALOS L120C"              .  
     "_em_imaging.microscope_model"  "TFS TITAN THEMIS"             .  
     "_em_imaging.microscope_model"  "TFS TUNDRA"                   .  
     "_em_imaging.microscope_model"  "ZEISS LEO912"                 .  
     "_em_imaging.microscope_model"  "ZEISS LIBRA120PLUS"           .  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_imaging.microscope_model"  "FEI MORGAGNI"                 .  
     "_em_imaging.microscope_model"  "FEI POLARA 300"               .  
     "_em_imaging.microscope_model"  "FEI TALOS ARCTICA"            .  
     "_em_imaging.microscope_model"  "FEI TECNAI 10"                .  
     "_em_imaging.microscope_model"  "FEI TECNAI 12"                .  
     "_em_imaging.microscope_model"  "FEI TECNAI 20"                .  
     "_em_imaging.microscope_model"  "FEI TECNAI F20"               .  
     "_em_imaging.microscope_model"  "FEI TECNAI F30"               .  
     "_em_imaging.microscope_model"  "FEI TECNAI ARCTICA"           .  
     "_em_imaging.microscope_model"  "FEI TECNAI SPHERA"            .  
     "_em_imaging.microscope_model"  "FEI TECNAI SPIRIT"            .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM10"             .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM12"             .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM120T"           .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200FEG"         .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200FEG/SOPHIE"  .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200FEG/ST"      .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200FEG/UT"      .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM200T"           .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM300FEG/HE"      .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM300FEG/ST"      .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS CM300FEG/T"       .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS EM400"            .  
     "_em_imaging.microscope_model"  "FEI/PHILIPS EM420"            .  
     "_em_imaging.microscope_model"  "HITACHI EF2000"               .  
     "_em_imaging.microscope_model"  "HITACHI EF3000"               .  
     "_em_imaging.microscope_model"  "HITACHI H7600"                .  
     "_em_imaging.microscope_model"  "HITACHI HF2000"               .  
     "_em_imaging.microscope_model"  "HITACHI HF3000"               .  
     "_em_imaging.microscope_model"  "HITACHI H3000 UHVEM"          .  
     "_em_imaging.microscope_model"  "HITACHI H-9500SD"             .  
     "_em_imaging.microscope_model"  "JEOL 100B"                    .  
     "_em_imaging.microscope_model"  "JEOL 100CX"                   .  
     "_em_imaging.microscope_model"  "JEOL 1000EES"                 .  
     "_em_imaging.microscope_model"  "JEOL 1010"                    .  
     "_em_imaging.microscope_model"  "JEOL 1200"                    .  
     "_em_imaging.microscope_model"  "JEOL 1200EX"                  .  
     "_em_imaging.microscope_model"  "JEOL 1200EXII"                .  
     "_em_imaging.microscope_model"  "JEOL 1230"                    .  
     "_em_imaging.microscope_model"  "JEOL 1400"                    .  
     "_em_imaging.microscope_model"  "JEOL 1400/HR + YPS FEG"       .  
     "_em_imaging.microscope_model"  "JEOL 2000EX"                  .  
     "_em_imaging.microscope_model"  "JEOL 2000EXII"                .  
     "_em_imaging.microscope_model"  "JEOL 2010"                    .  
     "_em_imaging.microscope_model"  "JEOL 2010F"                   .  
     "_em_imaging.microscope_model"  "JEOL 2010HT"                  .  
     "_em_imaging.microscope_model"  "JEOL 2010HC"                  .  
     "_em_imaging.microscope_model"  "JEOL 2010UHR"                 .  
     "_em_imaging.microscope_model"  "JEOL 2011"                    .  
     "_em_imaging.microscope_model"  "JEOL 2100"                    .  
     "_em_imaging.microscope_model"  "JEOL 2100F"                   .  
     "_em_imaging.microscope_model"  "JEOL 2200FS"                  .  
     "_em_imaging.microscope_model"  "JEOL 2200FSC"                 .  
     "_em_imaging.microscope_model"  "JEOL 3000SFF"                 .  
     "_em_imaging.microscope_model"  "JEOL 3100FEF"                 .  
     "_em_imaging.microscope_model"  "JEOL 3100FFC"                 .  
     "_em_imaging.microscope_model"  "JEOL 3200FS"                  .  
     "_em_imaging.microscope_model"  "JEOL 3200FSC"                 .  
     "_em_imaging.microscope_model"  "JEOL KYOTO-3000SFF"           .  
     "_em_imaging.microscope_model"  "JEOL 3200FSC"                 .  
     "_em_imaging.microscope_model"  "JEOL 4000"                    .  
     "_em_imaging.microscope_model"  "JEOL 4000EX"                  .  
     "_em_imaging.microscope_model"  "JEOL CRYO ARM 200"            .  
     "_em_imaging.microscope_model"  "JEOL CRYO ARM 300"            .  
     "_em_imaging.microscope_model"  "SHUIMU TOTEM 120S"            .  
     "_em_imaging.microscope_model"  "SHUIMU TOTEM 200S"            .  
     "_em_imaging.microscope_model"  "SHUIMU TOTEM 300S"            .  
     "_em_imaging.microscope_model"  "SIEMENS SULEIKA"              .  
     "_em_imaging.microscope_model"  "TFS GLACIOS"                  .  
     "_em_imaging.microscope_model"  "TFS KRIOS"                    .  
     "_em_imaging.microscope_model"  "TFS TALOS"                    .  
     "_em_imaging.microscope_model"  "TFS TALOS F200C"              .  
     "_em_imaging.microscope_model"  "TFS TALOS L120C"              .  
     "_em_imaging.microscope_model"  "TFS TITAN THEMIS"             .  
     "_em_imaging.microscope_model"  "TFS TUNDRA"                   .  
     "_em_imaging.microscope_model"  "ZEISS LEO912"                 .  
     "_em_imaging.microscope_model"  "ZEISS LIBRA120PLUS"           .  
   #
save_
#
save__em_imaging.specimen_holder_type
   _item_description.description  " The type of specimen holder used during imaging."
   #
   _item.name            "_em_imaging.specimen_holder_type"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  cryo
   #
save_
#
save__em_imaging.specimen_holder_model
   _item_description.description  " The name of the model of specimen holder used during imaging."
   #
   _item.name            "_em_imaging.specimen_holder_model"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_em_imaging.specimen_holder_model"  "FEI TITAN KRIOS AUTOGRID HOLDER"                                             .  
     "_em_imaging.specimen_holder_model"  "FISCHIONE 2550"                                                              .  
     "_em_imaging.specimen_holder_model"  "FISCHIONE INSTRUMENTS DUAL AXIS TOMOGRAPHY HOLDER"                           .  
     "_em_imaging.specimen_holder_model"  "GATAN 626 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"                  .  
     "_em_imaging.specimen_holder_model"  "GATAN 910 MULTI-SPECIMEN SINGLE TILT CRYO TRANSFER HOLDER"                   .  
     "_em_imaging.specimen_holder_model"  "GATAN 914 HIGH TILT LIQUID NITROGEN CRYO TRANSFER TOMOGRAPHY HOLDER"         .  
     "_em_imaging.specimen_holder_model"  "GATAN 915 DOUBLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"                  .  
     "_em_imaging.specimen_holder_model"  "GATAN CHDT 3504 DOUBLE TILT HIGH RESOLUTION NITROGEN COOLING HOLDER"         .  
     "_em_imaging.specimen_holder_model"  "GATAN CT3500 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"               .  
     "_em_imaging.specimen_holder_model"  "GATAN CT3500TR SINGLE TILT ROTATION LIQUID NITROGEN CRYO TRANSFER HOLDER"    .  
     "_em_imaging.specimen_holder_model"  "GATAN ELSA 698 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"             .  
     "_em_imaging.specimen_holder_model"  "GATAN HC 3500 SINGLE TILT HEATING/NITROGEN COOLING HOLDER"                   .  
     "_em_imaging.specimen_holder_model"  "GATAN HCHDT 3010 DOUBLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER"          .  
     "_em_imaging.specimen_holder_model"  "GATAN HCHST 3008 SINGLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER"          .  
     "_em_imaging.specimen_holder_model"  "GATAN HELIUM"                                                                .  
     "_em_imaging.specimen_holder_model"  "GATAN LIQUID NITROGEN"                                                       .  
     "_em_imaging.specimen_holder_model"  "GATAN UHRST 3500 SINGLE TILT ULTRA HIGH RESOLUTION NITROGEN COOLING HOLDER"  .  
     "_em_imaging.specimen_holder_model"  "GATAN ULTDT ULTRA LOW TEMPERATURE DOUBLE TILT HELIUM COOLING HOLDER"         .  
     "_em_imaging.specimen_holder_model"  "GATAN ULTST ULTRA LOW TEMPERATURE SINGLE TILT HELIUM COOLING HOLDER"         .  
     "_em_imaging.specimen_holder_model"  "HOME BUILD"                                                                  .  
     "_em_imaging.specimen_holder_model"  JEOL                                                                          .  
     "_em_imaging.specimen_holder_model"  "JEOL CRYOSPECPORTER"                                                         .  
     "_em_imaging.specimen_holder_model"  "JEOL 3200FSC CRYOHOLDER"                                                     .  
     "_em_imaging.specimen_holder_model"  "PHILIPS ROTATION HOLDER"                                                     .  
     "_em_imaging.specimen_holder_model"  "SIDE ENTRY, EUCENTRIC"                                                       .  
     "_em_imaging.specimen_holder_model"  OTHER                                                                         .  
   #
save_
#
save__em_imaging.details
   _item_description.description  " Any additional imaging details."
   #
   _item.name            "_em_imaging.details"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " Preliminary grid screening was performed manually."
   #
save_
#
save__em_imaging.date
   _item_description.description  
; Date (YYYY-MM-DD) of imaging experiment or the date at which
  a series of experiments began.
;

   #
   _item.name            "_em_imaging.date"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  2001-05-08
   #
save_
#
save__em_imaging.accelerating_voltage
   _item_description.description  "  A value of accelerating voltage (in kV) used for imaging."
   #
   _item.name            "_em_imaging.accelerating_voltage"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_imaging.accelerating_voltage"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_units.code  kilovolts
   #
   _item_examples.case  300
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     0  0  
     .  0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_imaging.accelerating_voltage"    0    0  
     "_em_imaging.accelerating_voltage"    0  400  
     "_em_imaging.accelerating_voltage"  400  400  
   #
save_
#
save__em_imaging.illumination_mode
   _item_description.description  " The mode of illumination."
   #
   _item.name            "_em_imaging.illumination_mode"
   _item.category_id     em_imaging
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_em_imaging.illumination_mode"  "FLOOD BEAM"  .  
     "_em_imaging.illumination_mode"  "SPOT SCAN"   .  
     "_em_imaging.illumination_mode"  OTHER         .  
   #
save_
#
save__em_imaging.mode
   _item_description.description  "  The mode of imaging."
   #
   _item.name            "_em_imaging.mode"
   _item.category_id     em_imaging
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_em_imaging.mode"  4D-STEM         .  
     "_em_imaging.mode"  "BRIGHT FIELD"  .  
     "_em_imaging.mode"  "DARK FIELD"    .  
     "_em_imaging.mode"  DIFFRACTION     .  
     "_em_imaging.mode"  OTHER           .  
   #
save_
#
save__em_imaging.nominal_cs
   _item_description.description  
; The spherical aberration coefficient (Cs) in millimeters,
  of the objective lens.
;

   #
   _item.name            "_em_imaging.nominal_cs"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
   _item_examples.case  2.0
   #
   loop_
   _item_range.minimum
   _item_range.maximum
      0   0  
      0  20  
     20  20  
   #
save_
#
save__em_imaging.nominal_defocus_min
   _item_description.description  
;   The minimum defocus value of the objective lens (in nanometres) used
    to obtain the recorded images. Negative values refer to overfocus.
;

   #
   _item.name            "_em_imaging.nominal_defocus_min"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_type.name  "_em_imaging.nominal_defocus_min"
   _pdbx_item_type.code  int
   #
   _item_units.code  nanometres
   #
   _item_examples.case  1200
   #
   _pdbx_item_range.name     "_em_imaging.nominal_defocus_min"
   _pdbx_item_range.minimum  -20000
   _pdbx_item_range.maximum  20000
   #
save_
#
save__em_imaging.nominal_defocus_max
   _item_description.description  
;   The maximum defocus value of the objective lens (in nanometres) used
    to obtain the recorded images. Negative values refer to overfocus.
;

   #
   _item.name            "_em_imaging.nominal_defocus_max"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_type.name  "_em_imaging.nominal_defocus_max"
   _pdbx_item_type.code  int
   #
   _item_units.code  nanometres
   #
   _item_examples.case  5000
   #
   _pdbx_item_range.name     "_em_imaging.nominal_defocus_max"
   _pdbx_item_range.minimum  -20000
   _pdbx_item_range.maximum  20000
   #
save_
#
save__em_imaging.calibrated_defocus_min
   _item_description.description  
;   The minimum calibrated defocus value of the objective lens (in nanometres) used
    to obtain the recorded images. Negative values refer to overfocus.
;

   #
   _item.name            "_em_imaging.calibrated_defocus_min"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_examples.case  1200
   #
   _pdbx_item_range.name     "_em_imaging.calibrated_defocus_min"
   _pdbx_item_range.minimum  200
   _pdbx_item_range.maximum  10000
   #
save_
#
save__em_imaging.calibrated_defocus_max
   _item_description.description  
;   The maximum calibrated defocus value of the objective lens (in nanometres) used
    to obtain the recorded images. Negative values refer to overfocus.
;

   #
   _item.name            "_em_imaging.calibrated_defocus_max"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_examples.case  5000
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -30000  -30000  
     -30000   30000  
      30000   30000  
   #
save_
#
save__em_imaging.tilt_angle_min
   _item_description.description  
;  The minimum angle at which the specimen was tilted to obtain
   recorded images.
;

   #
   _item.name            "_em_imaging.tilt_angle_min"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  -70
   #
save_
#
save__em_imaging.tilt_angle_max
   _item_description.description  
;  The maximum angle at which the specimen was tilted to obtain
   recorded images.
;

   #
   _item.name            "_em_imaging.tilt_angle_max"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  70
   #
save_
#
save__em_imaging.nominal_magnification
   _item_description.description  "  The magnification indicated by the microscope readout."
   #
   _item.name            "_em_imaging.nominal_magnification"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  60000
   #
   _item_range.minimum  1000
   _item_range.maximum  500000
   #
save_
#
save__em_imaging.calibrated_magnification
   _item_description.description  
;  The magnification value obtained for a known standard just
   prior to, during or just after the imaging experiment.
;

   #
   _item.name            "_em_imaging.calibrated_magnification"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  61200
   #
   _item_range.minimum  1
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_em_imaging.calibrated_magnification"
   _pdbx_item_range.minimum  1000
   _pdbx_item_range.maximum  100000
   #
save_
#
save__em_imaging.electron_source
   _item_description.description  " The source of electrons. The electron gun."
   #
   _item.name            "_em_imaging.electron_source"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_imaging.electron_source"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_imaging.electron_source"  "FIELD EMISSION GUN"  .  
     "_em_imaging.electron_source"  LAB6                  .  
     "_em_imaging.electron_source"  "TUNGSTEN HAIRPIN"    .  
     "_em_imaging.electron_source"  OTHER                 .  
   #
save_
#
save__em_imaging.electron_dose
   _item_description.description  " The electron dose received by the specimen (electrons per square angstrom)."
   #
   _item.name            "_em_imaging.electron_dose"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electrons_angstrom_squared
   #
   _item_examples.case  0.9
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_imaging.electron_dose"
   #
   _item_related.related_name   "_em_image_recording.avg_electron_dose_per_image"
   _item_related.function_code  replacedby
   #
save_
#
save__em_imaging.energy_filter
   _item_description.description  "   The type of energy filter spectrometer apparatus."
   #
   _item.name            "_em_imaging.energy_filter"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  FEI
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_imaging.energy_filter"
   #
   _item_related.related_name   "_em_imaging_optics.energyfilter_name"
   _item_related.function_code  replacedby
   #
save_
#
save__em_imaging.energy_window
   _item_description.description  "   The energy filter range in electron volts (eV)set by spectrometer."
   #
   _item.name            "_em_imaging.energy_window"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_units.code  electron_volts
   #
   _item_examples.case  "0 - 15"
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_imaging.energy_window"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_em_imaging_optics.energyfilter_lower"  replacedby  
     "_em_imaging_optics.energyfilter_upper"  replacedby  
   #
save_
#
save__em_imaging.citation_id
   _item_description.description  
;    This data item is a pointer to _citation.id in
     the CITATION category.
;

   #
   _item.name            "_em_imaging.citation_id"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_em_imaging.citation_id"
   _item_linked.parent_name  "_citation.id"
   #
   _item_type.code  code
   #
save_
#
save__em_imaging.temperature
   _item_description.description  
;    The mean specimen stage temperature (in kelvin) during imaging
     in the microscope.
;

   #
   _item.name            "_em_imaging.temperature"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_examples.case  70
   #
save_
#
save__em_imaging.detector_distance
   _item_description.description  
;    The camera length (in millimeters). The camera length is the
     product of the objective focal length and the combined magnification
     of the intermediate and projector lenses when the microscope is
     operated in the diffraction mode.
;

   #
   _item.name            "_em_imaging.detector_distance"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__em_imaging.recording_temperature_minimum
   _item_description.description  
;    The specimen temperature minimum (kelvin) for the duration
     of imaging.
;

   #
   _item.name            "_em_imaging.recording_temperature_minimum"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_em_imaging.recording_temperature_minimum"
   _pdbx_item_range.minimum  2
   _pdbx_item_range.maximum  310
   #
save_
#
save__em_imaging.recording_temperature_maximum
   _item_description.description  
;    The specimen temperature maximum (kelvin) for the duration
     of imaging.
;

   #
   _item.name            "_em_imaging.recording_temperature_maximum"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_examples.case  70
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_em_imaging.recording_temperature_maximum"
   _pdbx_item_range.minimum  2
   _pdbx_item_range.maximum  310
   #
save_
#
save__em_imaging.alignment_procedure
   _item_description.description  "  The type of procedure used to align the microscope electron beam."
   #
   _item.name            "_em_imaging.alignment_procedure"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     NONE  
     BASIC  
     "ZEMLIN TABLEAU"  
     "COMA FREE"  
     OTHER  
   #
save_
#
save__em_imaging.c2_aperture_diameter
   _item_description.description  
; The open diameter of the c2 condenser lens,
  in microns.
;

   #
   _item.name            "_em_imaging.c2_aperture_diameter"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  microns
   #
   _item_examples.case  100
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       1    1  
       1  150  
     150  150  
   #
   _pdbx_item_range.name     "_em_imaging.c2_aperture_diameter"
   _pdbx_item_range.minimum  50
   _pdbx_item_range.maximum  150
   #
save_
#
save__em_imaging.specimen_id
   _item_description.description  "  Foreign key to the EM_SPECIMEN category"
   #
   _item.name            "_em_imaging.specimen_id"
   _item.category_id     em_imaging
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_imaging.specimen_id"
   _item_linked.parent_name  "_em_specimen.id"
   #
save_
#
save__em_imaging.cryogen
   _item_description.description  
;    Cryogen type used to maintain the specimen stage temperature during imaging
     in the microscope.
;

   #
   _item.name            "_em_imaging.cryogen"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     NITROGEN  
     HELIUM    
   #
save_
#
save__em_imaging.objective_aperture
   _item_description.description  "    Diameter, in microns, of the objective aperture."
   #
   _item.name            "_em_imaging.objective_aperture"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  microns
   #
   _item_examples.case  70
   #
save_
#
save__em_imaging.microscope_serial_number
   _item_description.description  "    Microscope serial number"
   #
   _item.name            "_em_imaging.microscope_serial_number"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__em_imaging.microscope_version
   _item_description.description  "    Version of the microscope"
   #
   _item.name            "_em_imaging.microscope_version"
   _item.category_id     em_imaging
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  g4
   #
save_
#
save_em_detector
   _category.description     
;  Data items in the EM_DETECTOR category record details
   of the image detector type.
;

   _category.id              em_detector
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_detector.entry_id"  
     "_em_detector.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
  _em_detector.entry_id                        1DYL
  _em_detector.id                             1
  _em_detector.details                        .
  _em_detector.type                           'KODAK SO163 FILM'
  _em_detector.detective_quantum_efficiency   .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_detector
   #
save_
#
save__em_detector.entry_id
   _item_description.description  "   This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_em_detector.entry_id"
   _item.category_id     em_detector
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_detector.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_detector.id
   _item_description.description  
;    The value of _em_detector.id must uniquely identify
     the detector used for imaging.
;

   #
   _item.name            "_em_detector.id"
   _item.category_id     em_detector
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_detector.details
   _item_description.description  "    Any additional information about the detection system."
   #
   _item.name            "_em_detector.details"
   _item.category_id     em_detector
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_detector.details"
   #
   _item_related.related_name   "_em_image_recording.details"
   _item_related.function_code  replacedby
   #
   _item_examples.case  "Any other details regarding the detector."
   #
save_
#
save__em_detector.type
   _item_description.description  
;    The detector type used for recording images.
     Usually film or CCD camera.
;

   #
   _item.name            "_em_detector.type"
   _item.category_id     em_detector
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_detector.type"
   #
   _item_related.related_name   "_em_image_recording.film_or_detector_model"
   _item_related.function_code  replacedby
   #
save_
#
save__em_detector.detective_quantum_efficiency
   _item_description.description  
;    The detective_quantum_efficiency (DQE)is defined as the
     square of the signal-to-noise ratio in the recording device
     divided by the square of the signal-to-ratio in the electron beam:
            (SIGNAL/NOISE)2 recording device
   DQE =    -------------------------------
            (SIGNAL/NOISE)2 electron beam
   A DQE value of 1 indicates a perfect recorder. "DQE = 0.25" menas
   that the signal-to-noise ratio is reduced by half in the
   recording step.
        (0.5)**2
  DQE = --------- = 0.25.
         (1.0)**2
;

   #
   _item.name            "_em_detector.detective_quantum_efficiency"
   _item.category_id     em_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.25
   #
save_
#
save__em_detector.mode
   _item_description.description  "    The detector mode used during image recording."
   #
   _item.name            "_em_detector.mode"
   _item.category_id     em_detector
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     COUNTING          
     INTEGRATING       
     SUPER-RESOLUTION  
     OTHER             
   #
save_
#
save_em_image_scans
   _category.description     
;  Data items in the EM_IMAGE_SCANS category record details
   of the image scanning device (microdensitometer)
   and parameters for digitization of the image.
;

   _category.id              em_image_scans
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_image_scans.id"  
     "_em_image_scans.image_recording_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
   _em_image_scans.entry_id                      1DYL
   _em_image_scans.id                            2
   _em_image_scans.number_digital_images         48
   _em_image_scans.details                       .
   _em_image_scans.scanner_model                 .
   _em_image_scans.sampling_size                 .
   _em_image_scans.od_range                      .
   _em_image_scans.quant_bit_size                .
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_image_scans
   #
save_
#
save__em_image_scans.entry_id
   _item_description.description  
;    This data item is a pointer to _entry.id in the
     ENTRY category.
;

   #
   _item.name            "_em_image_scans.entry_id"
   _item.category_id     em_image_scans
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_image_scans.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_image_scans.id
   _item_description.description  
;    The value of _em_image_scans.id must uniquely identify
     the images scanned.
;

   #
   _item.name            "_em_image_scans.id"
   _item.category_id     em_image_scans
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_image_scans.number_digital_images
   _item_description.description  "    The number of real images."
   #
   _item.name            "_em_image_scans.number_digital_images"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__em_image_scans.details
   _item_description.description  "    Any additional details about image recording."
   #
   _item.name            "_em_image_scans.details"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_image_scans.scanner_model
   _item_description.description  "    The scanner model."
   #
   _item.name            "_em_image_scans.scanner_model"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_image_scans.scanner_model"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "ZEISS SCAI"  
     "EMIL 10"  
     OPTRONICS  
     "PERKIN ELMER"  
     TEMSCAN  
     "EIKONIX IEEE 488"  
     "NIKON COOLSCAN"  
     "NIKON SUPER COOLSCAN 9000"  
     "IMAGE SCIENCE PATCHWORK DENSITOMETER"  
     PRIMESCAN  
     OTHER  
   #
save_
#
save__em_image_scans.sampling_size
   _item_description.description  "    The sampling step size (microns) set on the scanner."
   #
   _item.name            "_em_image_scans.sampling_size"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  microns
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0  100.0  
     100.0  100.0  
   #
   _pdbx_item_range.name     "_em_image_scans.sampling_size"
   _pdbx_item_range.minimum  5
   _pdbx_item_range.maximum  15
   #
save_
#
save__em_image_scans.od_range
   _item_description.description  
;    The optical density range (OD=-log 10 transmission).
     To the eye OD=1 appears light grey and OD=3 is opaque.
;

   #
   _item.name            "_em_image_scans.od_range"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1.4
   #
save_
#
save__em_image_scans.quant_bit_size
   _item_description.description  "    The number of bits per pixel."
   #
   _item.name            "_em_image_scans.quant_bit_size"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  8
   #
save_
#
save__em_image_scans.citation_id
   _item_description.description  
;    This data item is a pointer to _citation.id
     in the CITATION category.
;

   #
   _item.name            "_em_image_scans.citation_id"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_image_scans.citation_id"
   _item_linked.parent_name  "_citation.id"
   #
save_
#
save__em_image_scans.dimension_height
   _item_description.description  "  Height of scanned image, in pixels"
   #
   _item.name            "_em_image_scans.dimension_height"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__em_image_scans.dimension_width
   _item_description.description  "  Width of scanned image, in pixels"
   #
   _item.name            "_em_image_scans.dimension_width"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__em_image_scans.frames_per_image
   _item_description.description  "    Total number of time-slice (movie) frames taken per image."
   #
   _item.name            "_em_image_scans.frames_per_image"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  10
   #
save_
#
save__em_image_scans.image_recording_id
   _item_description.description  "  foreign key linked to _em_image_recording"
   #
   _item.name            "_em_image_scans.image_recording_id"
   _item.category_id     em_image_scans
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_image_scans.image_recording_id"
   _item_linked.parent_name  "_em_image_recording.id"
   #
save_
#
save__em_image_scans.used_frames_per_image
   _item_description.description  "    Range of time-slice (movie) frames used for the reconstruction."
   #
   _item.name            "_em_image_scans.used_frames_per_image"
   _item.category_id     em_image_scans
   _item.mandatory_code  no
   #
   _item_type.code  int-range
   #
   _item_examples.case  2-10
   #
save_
#
save_em_2d_projection_selection
   _category.description     
;   Data items in the EM_2D_PROJECTION_SELECTION category
    record details of images from scanned micrographs and the
    number of particles selected from a scanned set of micrographs.
;

   _category.id              em_2d_projection_selection
   _category.mandatory_code  no
   #
   _category_key.name  "_em_2d_projection_selection.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_legacy_group  
   #
   _category_examples.detail  "  Example 1"
   _category_examples.case    
;
   _em_2d_projection_selection.entry_id             1ABC
   _em_2d_projection_selection.num_particles         52346
   _em_2d_projection_selection.software_name        'EMAN2 BOXER'
   _em_2d_projection_selection.method              INTERACTIVE
   _em_2d_projection_selection.details             .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_2d_projection_selection
   #
save_
#
save__em_2d_projection_selection.entry_id
   _item_description.description  "       entry id"
   #
   _item.name            "_em_2d_projection_selection.entry_id"
   _item.category_id     em_2d_projection_selection
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_2d_projection_selection.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_2d_projection_selection.id
   _item_description.description  " unique identifier for each projection selection description"
   #
   _item.name            "_em_2d_projection_selection.id"
   _item.category_id     em_2d_projection_selection
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_2d_projection_selection.id"
   #
save_
#
save__em_2d_projection_selection.num_particles
   _item_description.description  "    The number of particles selected from the projection set of images."
   #
   _item.name            "_em_2d_projection_selection.num_particles"
   _item.category_id     em_2d_projection_selection
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  840
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_2d_projection_selection.num_particles"
   #
   _item_related.related_name   "_em_particle_selection.num_particles_selected"
   _item_related.function_code  replacedby
   #
save_
#
save__em_2d_projection_selection.software_name
   _item_description.description  "   The software used to select 2d projections."
   #
   _item.name            "_em_2d_projection_selection.software_name"
   _item.category_id     em_2d_projection_selection
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_2d_projection_selection.software_name"
   #
   _item_related.related_name   "_em_software.name"
   _item_related.function_code  replacedby
   #
save_
#
save__em_2d_projection_selection.method
   _item_description.description  "    The method used for selecting observed assemblies."
   #
   _item.name            "_em_2d_projection_selection.method"
   _item.category_id     em_2d_projection_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "particles picked interactively from monitor"
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_2d_projection_selection.method"
   #
   _item_related.related_name   "_em_particle_selection.method"
   _item_related.function_code  replacedby
   #
save_
#
save__em_2d_projection_selection.details
   _item_description.description  "    Any additional details used for selecting observed assemblies."
   #
   _item.name            "_em_2d_projection_selection.details"
   _item.category_id     em_2d_projection_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "negative monitor contrast facilitated particle picking"
   #
save_
#
save__em_2d_projection_selection.citation_id
   _item_description.description  
;   This data item is a pointer to _citation.id in the
    CITATION category.
;

   #
   _item.name            "_em_2d_projection_selection.citation_id"
   _item.category_id     em_2d_projection_selection
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_em_3d_reconstruction
   _category.description     
;  Data items in the EM_3D_RECONSTRUCTION category
   record details of the 3D reconstruction procedure from 2D projections.
;

   _category.id              em_3d_reconstruction
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_3d_reconstruction.id"  
     "_em_3d_reconstruction.image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
; Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
  _em_3d_reconstruction.entry_id                 1DYL
  _em_3d_reconstruction.id                       1
  _em_3d_reconstruction.method                   'CROSS-COMMON LINES'
  _em_3d_reconstruction.details                  .
  _em_3d_reconstruction.resolution               9
  _em_3d_reconstruction.resolution_method        .
  _em_3d_reconstruction.ctf_correction_method    .
  _em_3d_reconstruction.nominal_pixel_size       2.64
  _em_3d_reconstruction.actual_pixel_size        2.52
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_3d_reconstruction
   #
save_
#
save__em_3d_reconstruction.entry_id
   _item_description.description  "  This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_em_3d_reconstruction.entry_id"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_3d_reconstruction.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_3d_reconstruction.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_3d_reconstruction.id"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_3d_reconstruction.method
   _item_description.description  "    The algorithm method used for the 3d-reconstruction."
   #
   _item.name            "_em_3d_reconstruction.method"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "cross-common lines"  
     "polar Fourier transform (PFT)"  
   #
save_
#
save__em_3d_reconstruction.algorithm
   _item_description.description  "    The reconstruction algorithm/technique used to generate the map."
   #
   _item.name            "_em_3d_reconstruction.algorithm"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_3d_reconstruction.algorithm"  "ALGEBRAIC (ARTS)"               .  
     "_em_3d_reconstruction.algorithm"  "SIMULTANEOUS ITERATIVE (SIRT)"  .  
     "_em_3d_reconstruction.algorithm"  "BACK PROJECTION"                .  
     "_em_3d_reconstruction.algorithm"  "EXACT BACK PROJECTION"          .  
     "_em_3d_reconstruction.algorithm"  "FOURIER SPACE"                  .  
   #
save_
#
save__em_3d_reconstruction.citation_id
   _item_description.description  
;    This data item is a pointer to _citation.id in the
     CITATION category.
;

   #
   _item.name            "_em_3d_reconstruction.citation_id"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_3d_reconstruction.citation_id"
   _item_linked.parent_name  "_citation.id"
   #
save_
#
save__em_3d_reconstruction.details
   _item_description.description  "    Any additional details used in the 3d reconstruction."
   #
   _item.name            "_em_3d_reconstruction.details"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "    a modified version of SPIDER program was used for the reconstruction"
   #
save_
#
save__em_3d_reconstruction.resolution
   _item_description.description  "    The final resolution (in angstroms) of the 3D reconstruction."
   #
   _item.name            "_em_3d_reconstruction.resolution"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   loop_
   _item_examples.case
      8.9  
     10.0  
   #
save_
#
save__em_3d_reconstruction.resolution_method
   _item_description.description  
;    The  method used to determine the final resolution
     of the 3d reconstruction.
     The Fourier Shell Correlation criterion as a measure of
     resolution is based on the concept of splitting the (2D)
     data set into two halves; averaging each and comparing them
     using the Fourier Ring Correlation (FRC) technique.
;

   #
   _item.name            "_em_3d_reconstruction.resolution_method"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "FSC at 0.5 cut-off"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_3d_reconstruction.resolution_method"  "FSC 0.5 CUT-OFF"                 .  
     "_em_3d_reconstruction.resolution_method"  "FSC 0.33 CUT-OFF"                .  
     "_em_3d_reconstruction.resolution_method"  "FSC 0.143 CUT-OFF"               .  
     "_em_3d_reconstruction.resolution_method"  "FSC 3 SIGMA CUT-OFF"             .  
     "_em_3d_reconstruction.resolution_method"  "FSC 1/2 BIT CUT-OFF"             .  
     "_em_3d_reconstruction.resolution_method"  "DIFFRACTION PATTERN/LAYERLINES"  .  
     "_em_3d_reconstruction.resolution_method"  OTHER                             .  
   #
save_
#
save__em_3d_reconstruction.magnification_calibration
   _item_description.description  "    The magnification calibration method for the 3d reconstruction."
   #
   _item.name            "_em_3d_reconstruction.magnification_calibration"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "TMV images"
   #
save_
#
save__em_3d_reconstruction.ctf_correction_method
   _item_description.description  
;    The  CTF-correction method.
     The Contrast Transfer Function CTF compensation for low contrast
     specimens (e.g. frozen-hydrated), for which phase contrast is the only
     significant mechanism, then higher defocus levels must be used to
     achieve any significant transfer, and several images at different
     focus levels must be combined to complete the information lost from
     the transfer gaps of any one image.  The CTF correction can be applied
     to each extracted particle separately or to the whole micrograph after
     digitisation. The simplest level of compensation is to reverse phases
     at the negative lobes of the CTF.
;

   #
   _item.name            "_em_3d_reconstruction.ctf_correction_method"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "    The volumes were CTF-corrected in defocus groups, with an average of approximately 999 individual images per group"
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_3d_reconstruction.ctf_correction_method"
   #
   _item_related.related_name   "_em_ctf_correction.details"
   _item_related.function_code  replacedby
   #
save_
#
save__em_3d_reconstruction.nominal_pixel_size
   _item_description.description  "    The nominal pixel size of the projection set of images in Angstroms."
   #
   _item.name            "_em_3d_reconstruction.nominal_pixel_size"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_examples.case
     3.11  
     6.78  
   #
save_
#
save__em_3d_reconstruction.actual_pixel_size
   _item_description.description  "    The actual pixel size of the projection set of images in Angstroms."
   #
   _item.name            "_em_3d_reconstruction.actual_pixel_size"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_examples.case
      2.8  
     5.76  
   #
save_
#
save__em_3d_reconstruction.num_particles
   _item_description.description  "    The number of 2D projections or 3D subtomograms used in the 3d reconstruction"
   #
   _item.name            "_em_3d_reconstruction.num_particles"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_3d_reconstruction.num_particles"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  300
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__em_3d_reconstruction.euler_angles_details
   _item_description.description  "   euler angles details"
   #
   _item.name            "_em_3d_reconstruction.euler_angles_details"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_3d_reconstruction.num_class_averages
   _item_description.description  "   The number of classes used in the final 3d reconstruction"
   #
   _item.name            "_em_3d_reconstruction.num_class_averages"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  300
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__em_3d_reconstruction.software
   _item_description.description  "   software name"
   #
   _item.name            "_em_3d_reconstruction.software"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_3d_reconstruction.software"
   #
   _item_related.related_name   "_em_software.name"
   _item_related.function_code  replacedby
   #
save_
#
save__em_3d_reconstruction.fsc_type
   _item_description.description  "   Half-set refinement protocol (semi-independent or gold standard)"
   #
   _item.name            "_em_3d_reconstruction.fsc_type"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     "EVEN/ODD MAPS REFINED TOTALLY INDEPENDENT (GOLD STANDARD)"  
     "EVEN/ODD MAPS REFINED AGAINST THE SAME MODEL (SEMI-INDEPENDENT)"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_3d_reconstruction.fsc_type"
   #
save_
#
save__em_3d_reconstruction.refinement_type
   _item_description.description  "   Indicates details on how the half-map used for resolution determination (usually by FSC) have been generated."
   #
   _item.name            "_em_3d_reconstruction.refinement_type"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     "HALF-MAPS REFINED AGAINST SAME DATA"  
     "HALF-MAPS REFINED INDEPENDENTLY"  
     "HALF-MAPS REFINED WITH FREQUENCY RANGE OMITTED"  
     "HALF-MAPS REFINED INDEPENDENTLY WITH FREQUENCY RANGE OMITTED"  
     OTHER  
   #
save_
#
save__em_3d_reconstruction.image_processing_id
   _item_description.description  "  Foreign key to the EM_IMAGE_PROCESSING category"
   #
   _item.name            "_em_3d_reconstruction.image_processing_id"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_em_3d_reconstruction.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
   _item_type.code  code
   #
save_
#
save__em_3d_reconstruction.symmetry_type
   _item_description.description  " The type of symmetry applied to the reconstruction"
   #
   _item.name            "_em_3d_reconstruction.symmetry_type"
   _item.category_id     em_3d_reconstruction
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_3d_reconstruction.symmetry_type"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     POINT  
     HELICAL  
     "2D CRYSTAL"  
     "3D CRYSTAL"  
   #
save_
#
save_em_3d_fitting
   _category.description     
;    Data items in the 3D_FITTING category
     record details of the method of fitting atomic
     coordinates from a PDB file into a 3d-em
     volume map file
;

   _category.id              em_3d_fitting
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_3d_fitting.id"  
     "_em_3d_fitting.entry_id"  
   #
   loop_
   _category_group.id
     em_group         
     inclusive_group  
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
   _em_3d_fitting.id                      1
   _em_3d_fitting.entry_id                1DYL
   _em_3d_fitting.method                  AUTOMATIC
   _em_3d_fitting.target_criteria         R-FACTOR
   _em_3d_fitting.software_name             1
   _em_3d_fitting.overall_b_value         .
   _em_3d_fitting.ref_space               REAL
   _em_3d_fitting.ref_protocol            'RIGID BODY REFINEMENT'
   _em_3d_fitting.details
   ;   THE CRYSTAL STRUCTURE OF THE CAPSID
       PROTEIN FROM CHOI ET AL (1997) PROTEINS 3 27:345-359
       (SUBUNIT A OF PDB FILE 1VCQ) WAS PLACED INTO THE CRYO-EM
       DENSITY MAP. THE CAPSID PROTEIN WAS FIRST MANUALLY POSITIONED
       INTO THE CRYO-EM DENSITY CORRESPONDING TO POSITIONS OF THE
       FOUR INDEPENDENT MONOMER DENSITIES BETWEEN THE INNER LEAFLET
       OF THE BILAYER AND THE RNA. THESE POSITIONS WERE THEN REFINED
       BY RIGID BODY REFINEMENT IN REAL SPACE WITH THE PROGRAM EMFIT
       (CHENG ET AL. 1995, CELL 80, 621-630).  THE QUALITY OF THE FIT
       CAN BE SEEN FROM THE MAP DENSITY WITHIN THE PROTEIN. ALL 4563
       ATOMS ARE IN DENSITY OF AT LEAST 4 SIGMA (96.73) ABOVE THE
       AVERAGE (512.04), 1167 ATOMS ARE IN DENSITY BETWEEN 4 AND 5
       SIGMA, 3174 ATOMS ARE IN DENSITY BETWEEN 5 AND 6 SIGMA, AND 222
       ATOMS ARE IN DENSTY OF 6 SIGMA OR ABOVE. THE VARIATION IN
       DENSITY OVER THE FITTED PROTEIN CAN BE VISUALIZED WITH THE
       PSEUDO TEMPERATURE FACTOR. THE DENSITY VALUE AT EACH ATOM IS
       GIVEN IN THE 8TH COLUM (USUALLY THE OCCUPANCY) AS THE NUMBER
       OF STANDARD DEVIATION ABOVE BACKGROUND. COLUMN NINE (USUALLY
       THE TEMPERATURE FACTOR) CONTAINS THE VALUE OF THE RELATIVE
       DENSITY WITHIN THE FITTED PROTEIN SCALED LINEARLY SO THAT THE
       MINIMUM DENSITY IS 100.0 AND THE MAXIMUM DENSITY IS 1.0.  THE
       ATOMS THAT LIE IN THE LOWER DENSITY REGIONS WILL HAVE THE
       HIGHEST PSEUDO TEMPERATURE FACTORS.
   ;
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_3d_fitting
   #
save_
#
save__em_3d_fitting.id
   _item_description.description  
;    The value of _em_3d_fitting.id must uniquely identify
     a fitting procedure of atomic coordinates
     into 3dem reconstructed map volume.
;

   #
   _item.name            "_em_3d_fitting.id"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_3d_fitting.entry_id
   _item_description.description  
;    This data item is a pointer to _entry_id in
     the ENTRY category.
;

   #
   _item.name            "_em_3d_fitting.entry_id"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_3d_fitting.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_3d_fitting.method
   _item_description.description  
;    The method used to fit atomic coordinates
     into the 3dem reconstructed map.
;

   #
   _item.name            "_em_3d_fitting.method"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__em_3d_fitting.target_criteria
   _item_description.description  
;    The measure used to assess quality of fit of the atomic coordinates in the
     3DEM map volume.
;

   #
   _item.name            "_em_3d_fitting.target_criteria"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Cross-correlation coefficient"
   #
save_
#
save__em_3d_fitting.software_name
   _item_description.description  "   The software used for fitting atomic coordinates to the map."
   #
   _item.name            "_em_3d_fitting.software_name"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Situs, NMFF, YUP.scx, etc."
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_3d_fitting.software_name"
   #
   _item_related.related_name   "_em_software.name"
   _item_related.function_code  replacedby
   #
save_
#
save__em_3d_fitting.details
   _item_description.description  
;    Any additional details regarding fitting of atomic coordinates into
     the 3DEM volume, including data and considerations from other
     methods used in computation of the model.
;

   #
   _item.name            "_em_3d_fitting.details"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "   Initial local fitting was done using Chimera and then NMFF was used for flexible fitting."
   #
save_
#
save__em_3d_fitting.overall_b_value
   _item_description.description  "     The overall B (temperature factor) value for the 3d-em volume."
   #
   _item.name            "_em_3d_fitting.overall_b_value"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  200
   #
   _item_range.minimum  0
   _item_range.maximum  .
   #
save_
#
save__em_3d_fitting.ref_space
   _item_description.description  
;    A flag to indicate whether fitting was carried out in real
     or reciprocal refinement space.
;

   #
   _item.name            "_em_3d_fitting.ref_space"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     REAL        
     RECIPROCAL  
   #
save_
#
save__em_3d_fitting.ref_protocol
   _item_description.description  "  The refinement protocol used."
   #
   _item.name            "_em_3d_fitting.ref_protocol"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_em_3d_fitting.ref_protocol"  "RIGID BODY FIT"   .  
     "_em_3d_fitting.ref_protocol"  "FLEXIBLE FIT"     .  
     "_em_3d_fitting.ref_protocol"  "BACKBONE TRACE"   .  
     "_em_3d_fitting.ref_protocol"  "AB INITIO MODEL"  .  
     "_em_3d_fitting.ref_protocol"  OTHER              .  
   #
save_
#
save_em_3d_fitting_list
   _category.description     
;  Data items in the 3D_FITTING_LIST category
   lists the methods of fitting atomic coordinates from a PDB file
   into a 3d-em volume map file
;

   _category.id              em_3d_fitting_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_3d_fitting_list.id"  
     "_em_3d_fitting_list.3d_fitting_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;  _em_3d_fitting_list.id                       1
   _em_3d_fitting_list.3d_fitting_id            l
   _em_3d_fitting_list.pdb_entry_id             1VCQ
   _em_3d_fitting_list.pdb_chain_id             .
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_3d_fitting_list
   #
save_
#
save__em_3d_fitting_list.id
   _item_description.description  "    PRIMARY KEY"
   #
   _item.name            "_em_3d_fitting_list.id"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_3d_fitting_list.3d_fitting_id
   _item_description.description  
;    The value of _em_3d_fitting_list.3d_fitting_id is a pointer
     to  _em_3d_fitting.id in the 3d_fitting category
;

   #
   _item.name            "_em_3d_fitting_list.3d_fitting_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_3d_fitting_list.3d_fitting_id"
   _item_linked.parent_name  "_em_3d_fitting.id"
   #
save_
#
save__em_3d_fitting_list.pdb_entry_id
   _item_description.description  "  The PDB code for the entry used in fitting."
   #
   _item.name            "_em_3d_fitting_list.pdb_entry_id"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  pdb_id_u
   #
   _item_examples.case  1EHZ
   #
save_
#
save__em_3d_fitting_list.pdb_chain_id
   _item_description.description  
; The ID of the biopolymer chain used for fitting, e.g., A.  Please note that
only one chain can be specified per instance.  If all chains of a particular
structure have been used for fitting, this field can be left blank.
;

   #
   _item.name            "_em_3d_fitting_list.pdb_chain_id"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  asym_id
   #
   _item_examples.case  "The ID of the biopolymer chain used for fitting, e.g., A. Please note that only one chain can be specified per instance. If all chains of a particular structure have been used for fitting, this field can be left blank."
   #
save_
#
save__em_3d_fitting_list.pdb_chain_residue_range
   _item_description.description  "  Residue range for the identified chain."
   #
   _item.name            "_em_3d_fitting_list.pdb_chain_residue_range"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  int-range
   #
   _item_examples.case  5-545
   #
save_
#
save__em_3d_fitting_list.details
   _item_description.description  "  Details about the model used in fitting."
   #
   _item.name            "_em_3d_fitting_list.details"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "The initial model consisted of the complete biological assembly for PDB entry 2GTL."
   #
save_
#
save_em_helical_entity
   _category.description     
;   Data items in the EM_HELICAL_ENTITY category record details
    for a helical or filament type of assembly component.
;

   _category.id              em_helical_entity
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_helical_entity.id"  
     "_em_helical_entity.image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_helical_entity
   #
save_
#
save__em_helical_entity.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_helical_entity.id"
   _item.category_id     em_helical_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_helical_entity.entity_assembly_id
   _item_description.description  
;    The value of _em_helical_entity.entity_assembly_id
     identifies a particular assembly component.

     This data item is a pointer to _em_entity_assembly.id
     in the EM_ENTITY_ASSEMBLY category.
;

   #
   _item.name            "_em_helical_entity.entity_assembly_id"
   _item.category_id     em_helical_entity
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_helical_entity.entity_assembly_id"
   #
save_
#
save__em_helical_entity.image_processing_id
   _item_description.description  "   This data item is a pointer to _em_image_processing.id."
   #
   _item.name            "_em_helical_entity.image_processing_id"
   _item.category_id     em_helical_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_helical_entity.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_helical_entity.details
   _item_description.description  "    Any other details regarding the helical assembly"
   #
   _item.name            "_em_helical_entity.details"
   _item.category_id     em_helical_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Dihedral symmetry"
   #
save_
#
save__em_helical_entity.dyad
   _item_description.description  "    Value should be YES if a the filament has two-fold symmetry perpendicular to the helical axis."
   #
   _item.name            "_em_helical_entity.dyad"
   _item.category_id     em_helical_entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_helical_entity.dyad"
   #
   _item_related.related_name   "_em_helical_entity.axial_symmetry"
   _item_related.function_code  replacedby
   #
save_
#
save__em_helical_entity.axial_symmetry
   _item_description.description  "   Symmetry of the helical axis, either cyclic (Cn) or dihedral (Dn), where n>=1."
   #
   _item.name            "_em_helical_entity.axial_symmetry"
   _item.category_id     em_helical_entity
   _item.mandatory_code  yes
   #
   _item_type.code  point_group_helical
   #
   loop_
   _item_examples.case
     C1  
     D2  
     C7  
   #
   _item_related.related_name   "_em_helical_entity.dyad"
   _item_related.function_code  replaces
   #
save_
#
save__em_helical_entity.angular_rotation_per_subunit
   _item_description.description  "    The angular rotation per helical subunit in degrees. Negative values indicate left-handed helices; positive values indicate right handed helices."
   #
   _item.name            "_em_helical_entity.angular_rotation_per_subunit"
   _item.category_id     em_helical_entity
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_helical_entity.angular_rotation_per_subunit"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  -34.616000
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -180.0  180.0  
      180.0  180.0  
   #
   _item_related.related_name   "_em_helical_entity.hand"
   _item_related.function_code  replaces
   #
save_
#
save__em_helical_entity.axial_rise_per_subunit
   _item_description.description  "    The axial rise per subunit in the helical assembly."
   #
   _item.name            "_em_helical_entity.axial_rise_per_subunit"
   _item.category_id     em_helical_entity
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_helical_entity.angular_rotation_per_subunit"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  17.400000
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_helical_entity.hand
   _item_description.description  " Handedness of the helix: right handed or left handed"
   #
   _item.name            "_em_helical_entity.hand"
   _item.category_id     em_helical_entity
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Right  
     Left   
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_helical_entity.hand"
   #
   _item_related.related_name   "_em_helical_entity.angular_rotation_per_subunit"
   _item_related.function_code  replacedby
   #
save_
#
save_em_experiment
   _category.description     
;   Data items in the EM_EXPERIMENT category provide
    high-level classification of the EM experiment.
;

   _category.id              em_experiment
   _category.mandatory_code  no
   #
   _category_key.name  "_em_experiment.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  "  Example 1 - based on PDB entry 1EG0"
   _category_examples.case    
;
   _em_experiment.entry_id                1EG0
   _em_experiment.reconstruction_method   "SINGLE PARTICLE"
   _em_experiment.aggregation_state       "PARTICLE"
   _em_experiment.specimen_type           "VITREOUS ICE (CRYO EM)"
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_experiment
   #
save_
#
save__em_experiment.entry_id
   _item_description.description  "    This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_em_experiment.entry_id"
   _item.category_id     em_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_experiment.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_experiment.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_experiment.id"
   _item.category_id     em_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_experiment.reconstruction_method
   _item_description.description  "    The reconstruction method used in the EM experiment."
   #
   _item.name            "_em_experiment.reconstruction_method"
   _item.category_id     em_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "SINGLE PARTICLE"  
     HELICAL  
     CRYSTALLOGRAPHY  
     "SUBTOMOGRAM AVERAGING"  
     TOMOGRAPHY  
   #
save_
#
save__em_experiment.aggregation_state
   _item_description.description  "    The aggregation/assembly state of the imaged specimen."
   #
   _item.name            "_em_experiment.aggregation_state"
   _item.category_id     em_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "2D ARRAY"  
     "3D ARRAY"  
     "HELICAL ARRAY"  
     FILAMENT  
     PARTICLE  
     TISSUE  
     CELL  
   #
   _item_related.related_name   "_em_assembly.aggregation_state"
   _item_related.function_code  replaces
   #
save_
#
save__em_experiment.specimen_type
   _item_description.description  "    The specimen type used in the EM experiment."
   #
   _item.name            "_em_experiment.specimen_type"
   _item.category_id     em_experiment
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "VITREOUS ICE (CRYO EM)"  
     "NEGATIVE STAIN"  
     "FREEZE SUBSTITUTION"  
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_experiment.specimen_type"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_em_specimen.vitrification_applied"  replacedby  
     "_em_specimen.staining_applied"       replacedby  
     "_em_specimen.embedding_applied"      replacedby  
   #
save_
#
save__em_experiment.entity_assembly_id
   _item_description.description  "  Foreign key to the EM_ENTITY_ASSEMBLY category"
   #
   _item.name            "_em_experiment.entity_assembly_id"
   _item.category_id     em_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_em_single_particle_entity
   _category.description     
;   Data items in the EM_SINGLE_PARTICLE_ENTITY category provide
    the details of the symmetry for a single particle entity type.
;

   _category.id              em_single_particle_entity
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_single_particle_entity.id"  
     "_em_single_particle_entity.image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  "  Example"
   _category_examples.case    
;
#   _em_single_particle_entity.entry_id      1ABC                         #V4
#   _em_single_particle_entity.symmetry_type "MIXED SYMMETRY"             #V4
   _em_single_particle_entity.id                               1         #V5
   _em_single_particle_entity.image_processing_id              1         #V5
   _em_single_particle_entity.point_symmetry                   I         #V5
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_single_particle_entity
   #
save_
#
save__em_single_particle_entity.entry_id
   _item_description.description  "    This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_em_single_particle_entity.entry_id"
   _item.category_id     em_single_particle_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_single_particle_entity.id
   _item_description.description  "    PRIMARY KEY"
   #
   _item.name            "_em_single_particle_entity.id"
   _item.category_id     em_single_particle_entity
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__em_single_particle_entity.symmetry_type
   _item_description.description  "    The single particle symmetry type."
   #
   _item.name            "_em_single_particle_entity.symmetry_type"
   _item.category_id     em_single_particle_entity
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     ASYMMETRIC  
     CYCLIC  
     DIHEDRAL  
     TETRAHEDRAL  
     OCTAHEDRAL  
     ICOSAHEDRAL  
     "MIXED SYMMETRY"  
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_single_particle_entity.symmetry_type"
   #
   _item_related.related_name   "_em_single_particle_entity.point_symmetry"
   _item_related.function_code  replacedby
   #
save_
#
save__em_single_particle_entity.image_processing_id
   _item_description.description  "   pointer to _em_image_processing.id."
   #
   _item.name            "_em_single_particle_entity.image_processing_id"
   _item.category_id     em_single_particle_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_single_particle_entity.image_processing_id"
   _item_linked.parent_name  "_em_3d_reconstruction.id"
   #
save_
#
save__em_single_particle_entity.point_symmetry
   _item_description.description  "        Point symmetry symbol, either Cn, Dn, T, O, or I"
   #
   _item.name            "_em_single_particle_entity.point_symmetry"
   _item.category_id     em_single_particle_entity
   _item.mandatory_code  no
   #
   _item_type.code  point_group
   #
   _item_related.related_name   "_em_single_particle_entity.symmetry_type"
   _item_related.function_code  replaces
   #
save_
#
save_em_admin
   _category.description     "  Administration-related data items"
   _category.id              em_admin
   _category.mandatory_code  no
   #
   _category_key.name  "_em_admin.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    
;
 _em_admin.entry_id                D_100005
 _em_admin.current_status          REL
 _em_admin.last_update             2011-05-22
 _em_admin.deposition_date         2008-12-01
 _em_admin.map_release_date        2009-12-01
 _em_admin.details                 .
;

   #
save_
#
save__em_admin.current_status
   _item_description.description  "   This data item indicates the current status of the EMDB entry."
   #
   _item.name            "_em_admin.current_status"
   _item.category_id     em_admin
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PROC    "To be processed"  
     WAIT    "Processing started, waiting for author input to continue processing"  
     AUTH    "Processed, waiting for author review and approval"  
     REUP    "Upload of coordinates and/or structure factors and auxiliary files"  
     REPL    "Resubmission of coordinates and/or structure factors and auxiliary files"  
     AUXU    "Upload of auxiliary files"  
     AUXS    "Resubmission of auxiliary files"  
     AUCO    "Author corrections pending review"  
     REFI    "Re-refined entry"  
     POLC    "Processing, waiting for a policy decision"  
     HPUB    "On hold until publication"  
     HOLD    "On hold (1 year)"  
     HOLD8W  "On hold (8 weeks)"  
     REL     Released  
     WDRN    "Deposition has been withdrawn"  
     OBS     Obsoleted  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_admin.current_status"
   #
save_
#
save__em_admin.deposition_date
   _item_description.description  "    date of the entry deposition"
   #
   _item.name            "_em_admin.deposition_date"
   _item.category_id     em_admin
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_admin.deposition_date"
   #
save_
#
save__em_admin.deposition_site
   _item_description.description  "    entry deposition site"
   #
   _item.name            "_em_admin.deposition_site"
   _item.category_id     em_admin
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     PDBE  
     RCSB  
     PDBJ  
     PDBC  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_admin.deposition_site"
   #
save_
#
save__em_admin.details
   _item_description.description  "   EMDB administration details"
   #
   _item.name            "_em_admin.details"
   _item.category_id     em_admin
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       EMDB_PUBLIC,WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_admin.details"
   #
save_
#
save__em_admin.entry_id
   _item_description.description  "   This data item is a pointer to _entry.id."
   #
   _item.name            "_em_admin.entry_id"
   _item.category_id     em_admin
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_admin.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_admin.entry_id"
   #
save_
#
save__em_admin.last_update
   _item_description.description  "    date of last update to the file"
   #
   _item.name            "_em_admin.last_update"
   _item.category_id     em_admin
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_admin.last_update"
   #
save_
#
save__em_admin.map_release_date
   _item_description.description  "    date of map release for this entry"
   #
   _item.name            "_em_admin.map_release_date"
   _item.category_id     em_admin
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_admin.map_release_date"
   #
save_
#
save__em_admin.map_hold_date
   _item_description.description  "   Date when the map is due to be released after a specific hold period."
   #
   _item.name            "_em_admin.map_hold_date"
   _item.category_id     em_admin
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_admin.map_hold_date"
   #
save_
#
save__em_admin.header_release_date
   _item_description.description  "    date of header information release for this entry"
   #
   _item.name            "_em_admin.header_release_date"
   _item.category_id     em_admin
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _pdbx_item_context.type       EMDB_PUBLIC,WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_admin.header_release_date"
   #
save_
#
save__em_admin.obsoleted_date
   _item_description.description  "    date that map entry was obsoleted"
   #
   _item.name            "_em_admin.obsoleted_date"
   _item.category_id     em_admin
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _pdbx_item_context.type       EMDB_PUBLIC,WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_admin.obsoleted_date"
   #
save_
#
save__em_admin.replace_existing_entry_flag
   _item_description.description  
; Please indicate whether the current entry is intended to supersede a
previously released entry.  Please contact wwPDB annotation staff using the
"Communication" page if you have any questions regarding how to answer this
question.
;

   #
   _item.name            "_em_admin.replace_existing_entry_flag"
   _item.category_id     em_admin
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_admin.replace_existing_entry_flag"
   #
save_
#
save__em_admin.title
   _item_description.description  "   Title for the EMDB entry."
   #
   _item.name            "_em_admin.title"
   _item.category_id     em_admin
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_admin.title"
   #
save_
#
save__em_admin.process_site
   _item_description.description  
;              The site where the file was deposited.
;

   #
   _item.name            "_em_admin.process_site"
   _item.category_id     em_admin
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     RCSB  
     PDBE  
     PDBJ  
     PDBC  
   #
   loop_
   _item_enumeration.value
     RCSB  
     PDBE  
     PDBJ  
     PDBC  
   #
   _pdbx_item_context.type       EMDB_PUBLIC,WPDB_LOCAL
   _pdbx_item_context.item_name  "_em_admin.process_site"
   #
save_
#
save__em_admin.composite_map
   _item_description.description  " Indicates whether the authors have declared that this is a composite map deposition"
   #
   _item.name            "_em_admin.composite_map"
   _item.category_id     em_admin
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       EMDB_PUBLIC,WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_admin.composite_map"
   #
save_
#
save_em_author_list
   _category.description     "   Category to collect the authors of this entry"
   _category.id              em_author_list
   _category.mandatory_code  no
   #
   _category_key.name  "_em_author_list.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;
    loop_
    _em_author_list.ordinal
    _em_author_list.author
    1 'Miller, A.'
    2 'Smith, J.T.'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_author_list
   #
save_
#
save__em_author_list.author
   _item_description.description  "  Author of the EMDB entry in PDB format: Taylor, T.J."
   #
   _item.name            "_em_author_list.author"
   _item.category_id     em_author_list
   _item.mandatory_code  yes
   #
   _item_type.code  author
   #
   _item_examples.case  "Taylor, D.J."
   #
save_
#
save__em_author_list.identifier_ORCID
   _item_description.description  "    The Open Researcher and Contributor ID (ORCID)."
   #
   _item.name            "_em_author_list.identifier_ORCID"
   _item.category_id     em_author_list
   _item.mandatory_code  no
   #
   _item_type.code  orcid_id
   #
   _item_examples.case  0000-0002-6681-547X
   #
save_
#
save__em_author_list.ordinal
   _item_description.description  "  ID 1 corresponds to the main author of the entry"
   #
   _item.name            "_em_author_list.ordinal"
   _item.category_id     em_author_list
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save_em_db_reference
   _category.description     
;  Category holds links to raw data sources for the entry, e.g.,
   held by a remote server.
;

   _category.id              em_db_reference
   _category.mandatory_code  no
   #
   _category_key.name  "_em_db_reference.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    
;
 loop_
 _em_db_reference.id
 _em_db_reference.access_code
 _em_db_reference.db_name
 1 1ABC PDB
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_db_reference
   #
save_
#
save__em_db_reference.access_code
   _item_description.description  "   Unique identifier for a provided link."
   #
   _item.name            "_em_db_reference.access_code"
   _item.category_id     em_db_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1ABC      
     EMD-5002  
   #
save_
#
save__em_db_reference.db_name
   _item_description.description  "    The name of the database containing the related entry."
   #
   _item.name            "_em_db_reference.db_name"
   _item.category_id     em_db_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     PDB   
     EMDB  
   #
save_
#
save__em_db_reference.details
   _item_description.description  "              A description of the related entry."
   #
   _item.name            "_em_db_reference.details"
   _item.category_id     em_db_reference
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "map derived from same data with D7 symmetry imposed"  
     "model derived from X-ray crystal structure 1ABC"  
   #
save_
#
save__em_db_reference.id
   _item_description.description  "    PRIMARY KEY"
   #
   _item.name            "_em_db_reference.id"
   _item.category_id     em_db_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_db_reference.relationship
   _item_description.description  "    Indicates relationship of this entry with other entries in PDB and EMDB."
   #
   _item.name            "_em_db_reference.relationship"
   _item.category_id     em_db_reference
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "IN FRAME"  "Same position/orientation as this map"  
     OTHER       "Other relationship"  
   #
save_
#
save_em_db_reference_auxiliary
   _category.description     
;  Category holds links to raw data sources for the entry, e.g.,
   held by a remote server.
;

   _category.id              em_db_reference_auxiliary
   _category.mandatory_code  no
   #
   _category_key.name  "_em_db_reference_auxiliary.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    
;
 loop_
 _em_db_reference_auxiliary.id
 _em_db_reference_auxiliary.link
 _em_db_reference_auxiliary.link_type
 1 http://www.ebi.ac.uk/pdbe/emdb/singleParticledir/SPIDER_FRANK_data  '2D EM Data'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_db_reference_auxiliary
   #
save_
#
save__em_db_reference_auxiliary.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_db_reference_auxiliary.id"
   _item.category_id     em_db_reference_auxiliary
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_db_reference_auxiliary.link
   _item_description.description  "   Hyperlink to the auxiliary data."
   #
   _item.name            "_em_db_reference_auxiliary.link"
   _item.category_id     em_db_reference_auxiliary
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_db_reference_auxiliary.link_type
   _item_description.description  "   Type of auxiliary data stored at the indicated link."
   #
   _item.name            "_em_db_reference_auxiliary.link_type"
   _item.category_id     em_db_reference_auxiliary
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     "2D EM DATA"  
     "CORRELATIVE LIGHT MICROSCOPY"  
   #
save_
#
save_em_depui
   _category.description     "   Some internal items to power the deposition interface"
   _category.id              em_depui
   _category.mandatory_code  no
   #
   _category_key.name  "_em_depui.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;   _em_depui.depositor_hold_instructions      HOLD
    _em_depui.entry_id                         1ABC
    _em_depui.macromolecule_description        YES
    _em_depui.obsolete_instructions            .
    _em_depui.same_authors_as_pdb              NO
    _em_depui.same_title_as_pdb                NO
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_depui
   #
save_
#
save__em_depui.composite_map_deposition
   _item_description.description  " Indicates whether the authors have declared that this is a composite map deposition"
   #
   _item.name            "_em_depui.composite_map_deposition"
   _item.category_id     em_depui
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "COMPOSITE MAP"  
     NO  
   #
save_
#
save__em_depui.depositor_hold_instructions
   _item_description.description  
; Choose the manner in which you would like the map and associated files (half
maps, additional maps, masks, FSC curves, structure factors, layer lines, and
images) to be released.  Release of these files can be delayed either until
publication of the associated primary citation or until one year after completion
of the deposition. It is the responsibility of the depositor to notify the EMDB when
the primary citation has been published. Please note that map-associated
experimental information and metadata (header data) are made available to the
public when an entry is placed on hold.
;

   #
   _item.name            "_em_depui.depositor_hold_instructions"
   _item.category_id     em_depui
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     REL     
     HOLD    
     HOLD8W  
     HPUB    
   #
save_
#
save__em_depui.entry_id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_depui.entry_id"
   _item.category_id     em_depui
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_depui.macromolecule_description
   _item_description.description  " Indicates whether the authors are providing a macromolecule level description of their sample"
   #
   _item.name            "_em_depui.macromolecule_description"
   _item.category_id     em_depui
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__em_depui.obsolete_instructions
   _item_description.description  
;  Instruction for annotators on why a previous released entry should be obsoleted.
   Example of valid request:
   * Author wants to replace a map that has already been released, following discovery of a processing error
   Examples of invalid requests:
   * Someone other than the author wants to obsolete a map.
   * Legal conflict of interest
   Obsoletion is not required for the following actions:
   * to change released metadata info.
   * to update the map of an HPUB entry.
   * to change the hand of a released map.
   * to deposit an improved version of a released map.
;

   #
   _item.name            "_em_depui.obsolete_instructions"
   _item.category_id     em_depui
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_depui.same_authors_as_pdb
   _item_description.description  
;  Indicates whether the authors for the EMDB entry are the same as for the PDB entry
   in a joint map + model deposition
;

   #
   _item.name            "_em_depui.same_authors_as_pdb"
   _item.category_id     em_depui
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__em_depui.same_title_as_pdb
   _item_description.description  
;  Indicates whether the title for the EMDB entry is the same as for the PDB entry
   in a joint map + model deposition
;

   #
   _item.name            "_em_depui.same_title_as_pdb"
   _item.category_id     em_depui
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save_em_obsolete
   _category.description     "  List of EMD entries made obsolete by this entry."
   _category.id              em_obsolete
   _category.mandatory_code  no
   #
   _category_key.name  "_em_obsolete.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_obsolete
   #
save_
#
save__em_obsolete.date
   _item_description.description  "   Dated when the entry made obsolete the other entry"
   #
   _item.name            "_em_obsolete.date"
   _item.category_id     em_obsolete
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__em_obsolete.details
   _item_description.description  "   Description of the reason(s) for entry obsoletion"
   #
   _item.name            "_em_obsolete.details"
   _item.category_id     em_obsolete
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_obsolete.entry
   _item_description.description  "   Entry made obsolete"
   #
   _item.name            "_em_obsolete.entry"
   _item.category_id     em_obsolete
   _item.mandatory_code  yes
   #
   _item_type.code  emd_id
   #
save_
#
save__em_obsolete.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_obsolete.id"
   _item.category_id     em_obsolete
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_em_supersede
   _category.description     "  List of newer entries that replace this entry."
   _category.id              em_supersede
   _category.mandatory_code  no
   #
   _category_key.name  "_em_supersede.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_supersede
   #
save_
#
save__em_supersede.date
   _item_description.description  "   Dated when the entry made supersede the other entry"
   #
   _item.name            "_em_supersede.date"
   _item.category_id     em_supersede
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__em_supersede.details
   _item_description.description  "   Details"
   #
   _item.name            "_em_supersede.details"
   _item.category_id     em_supersede
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_supersede.entry
   _item_description.description  "   Newer entry that replaces this entry"
   #
   _item.name            "_em_supersede.entry"
   _item.category_id     em_supersede
   _item.mandatory_code  yes
   #
   _item_type.code  emd_id
   #
save_
#
save__em_supersede.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_supersede.id"
   _item.category_id     em_supersede
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_em_entity_assembly_molwt
   _category.description     
;   Data items in this category record details about the molecular weight of
    an assembly component of the sample.
;

   _category.id              em_entity_assembly_molwt
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_entity_assembly_molwt.id"  
     "_em_entity_assembly_molwt.entity_assembly_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
; Example 1 - based on PDB entry 1DYL and laboratory records for the
             structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;  loop_
   _em_entity_assembly_molwt.entity_assembly_id
   _em_entity_assembly_molwt.id
   _em_entity_assembly_molwt.units
   _em_entity_assembly_molwt.value
  1 1 MEGADALTONS 30.5
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_entity_assembly_molwt
   #
save_
#
save__em_entity_assembly_molwt.entity_assembly_id
   _item_description.description  "    A reference to em_entity_assembly.id which uniquely identifies one sample or sample subcomponent of the imaged specimen."
   #
   _item.name            "_em_entity_assembly_molwt.entity_assembly_id"
   _item.category_id     em_entity_assembly_molwt
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_entity_assembly_molwt.entity_assembly_id"
   _item_linked.parent_name  "_em_entity_assembly.id"
   #
save_
#
save__em_entity_assembly_molwt.experimental_flag
   _item_description.description  "    Identifies whether the given molecular weight was derived experimentally."
   #
   _item.name            "_em_entity_assembly_molwt.experimental_flag"
   _item.category_id     em_entity_assembly_molwt
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_em_assembly.mol_wt_exp"   replaces  
     "_em_assembly.mol_wt_theo"  replaces  
   #
save_
#
save__em_entity_assembly_molwt.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_entity_assembly_molwt.id"
   _item.category_id     em_entity_assembly_molwt
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_entity_assembly_molwt.units
   _item_description.description  "    Molecular weight units."
   #
   _item.name            "_em_entity_assembly_molwt.units"
   _item.category_id     em_entity_assembly_molwt
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     MEGADALTONS            
     KILODALTONS/NANOMETER  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_em_assembly.mol_wt_exp"   replaces  
     "_em_assembly.mol_wt_theo"  replaces  
   #
save_
#
save__em_entity_assembly_molwt.value
   _item_description.description  "    The molecular weight of the sample or sample subcomponent"
   #
   _item.name            "_em_entity_assembly_molwt.value"
   _item.category_id     em_entity_assembly_molwt
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.53
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_em_assembly.mol_wt_exp"   replaces  
     "_em_assembly.mol_wt_theo"  replaces  
   #
   _pdbx_item_range.name     "_em_entity_assembly_molwt.value"
   _pdbx_item_range.minimum  0.1
   _pdbx_item_range.maximum  10
   #
save_
#
save__em_entity_assembly_molwt.method
   _item_description.description  "    The method used to determine the molecular weight."
   #
   _item.name            "_em_entity_assembly_molwt.method"
   _item.category_id     em_entity_assembly_molwt
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_entity_assembly_molwt.method"
   #
   _item_related.related_name   "_em_assembly.mol_wt_method"
   _item_related.function_code  replaces
   #
save_
#
save_em_entity_assembly_naturalsource
   _category.description     
;   Data items in this category record taxonomic details about the natural source for EM
    assemblies and assembly components.
;

   _category.id              em_entity_assembly_naturalsource
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_entity_assembly_naturalsource.id"  
     "_em_entity_assembly_naturalsource.entity_assembly_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;  loop_
   _em_entity_assembly_naturalsource.id
   _em_entity_assembly_naturalsource.entity_assembly_id
   _em_entity_assembly_naturalsource.ncbi_tax_id
   _em_entity_assembly_naturalsource.organism
   _em_entity_assembly_naturalsource.strain
   _em_entity_assembly_naturalsource.tissue
   _em_entity_assembly_naturalsource.organelle
   _em_entity_assembly_naturalsource.cellular_location
   _em_entity_assembly_naturalsource.organ
   1 8333 'Escherichia coli' K12 . . cytoplasm . .
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_entity_assembly_naturalsource
   #
save_
#
save__em_entity_assembly_naturalsource.cell
   _item_description.description  "              The cell type from which the component was obtained."
   #
   _item.name            "_em_entity_assembly_naturalsource.cell"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     CHO   
     HELA  
     3T3   
   #
save_
#
save__em_entity_assembly_naturalsource.cellular_location
   _item_description.description  "   The cellular location of the component."
   #
   _item.name            "_em_entity_assembly_naturalsource.cellular_location"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     cytoplasm  
     "endoplasmic reticulum"  
     "plasma membrane"  
   #
save_
#
save__em_entity_assembly_naturalsource.entity_assembly_id
   _item_description.description  "  Pointer to the assembly component defined in the EM ENTITY ASSEMBLY category."
   #
   _item.name            "_em_entity_assembly_naturalsource.entity_assembly_id"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_entity_assembly_naturalsource.entity_assembly_id"
   _item_linked.parent_name  "_em_entity_assembly.id"
   #
save_
#
save__em_entity_assembly_naturalsource.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_entity_assembly_naturalsource.id"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_entity_assembly_naturalsource.ncbi_tax_id
   _item_description.description  "  The NCBI taxonomy id for the natural organism source of the component."
   #
   _item.name            "_em_entity_assembly_naturalsource.ncbi_tax_id"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   loop_
   _item_examples.case
     10804  
      9606  
   #
save_
#
save__em_entity_assembly_naturalsource.organism
   _item_description.description  "   The scientific name of the source organism for the component"
   #
   _item.name            "_em_entity_assembly_naturalsource.organism"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Homo sapiens"  
     "Gallus gallus"  
   #
save_
#
save__em_entity_assembly_naturalsource.organelle
   _item_description.description  "   The organelle from which the component was obtained."
   #
   _item.name            "_em_entity_assembly_naturalsource.organelle"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Golgi          
     Mitochondrion  
     Cytoskeleton   
   #
save_
#
save__em_entity_assembly_naturalsource.organ
   _item_description.description  "   The organ of the organism from which the component was obtained."
   #
   _item.name            "_em_entity_assembly_naturalsource.organ"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  heart
   #
save_
#
save__em_entity_assembly_naturalsource.strain
   _item_description.description  
;    The strain of the natural organism from which the component was
      obtained, if relevant.
;

   #
   _item.name            "_em_entity_assembly_naturalsource.strain"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save__em_entity_assembly_naturalsource.tissue
   _item_description.description  "  The tissue of the natural organism from which the component was obtained."
   #
   _item.name            "_em_entity_assembly_naturalsource.tissue"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Cartilage  
     Liver  
     "Eye lens"  
   #
save_
#
save__em_entity_assembly_naturalsource.details
   _item_description.description  "  Additional details describing this natural source."
   #
   _item.name            "_em_entity_assembly_naturalsource.details"
   _item.category_id     em_entity_assembly_naturalsource
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_em_entity_assembly_synthetic
   _category.description     
;   Data items in this category record taxonomic details about the synthetic source for EM
    assemblies and assembly components.
;

   _category.id              em_entity_assembly_synthetic
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_entity_assembly_synthetic.id"  
     "_em_entity_assembly_synthetic.entity_assembly_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;  loop_
   _em_entity_assembly_synthetic.id
   _em_entity_assembly_synthetic.entity_assembly_id
   _em_entity_assembly_synthetic.ncbi_tax_id
   _em_entity_assembly_synthetic.organism
   _em_entity_assembly_synthetic.strain
   _em_entity_assembly_synthetic.tissue
   _em_entity_assembly_synthetic.organelle
   _em_entity_assembly_synthetic.cellular_location
   _em_entity_assembly_synthetic.organ
   1 1 8333 'Escherichia coli' K12 . . . .
;

   #
save_
#
save__em_entity_assembly_synthetic.cell
   _item_description.description  "              The cell type from which the component was obtained."
   #
   _item.name            "_em_entity_assembly_synthetic.cell"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     CHO   
     HELA  
     3T3   
   #
save_
#
save__em_entity_assembly_synthetic.cellular_location
   _item_description.description  "   The cellular location of the component."
   #
   _item.name            "_em_entity_assembly_synthetic.cellular_location"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     cytoplasm  
     "endoplasmic reticulum"  
     "plasma membrane"  
   #
save_
#
save__em_entity_assembly_synthetic.entity_assembly_id
   _item_description.description  "  Pointer to the assembly component defined in the EM ENTITY ASSEMBLY category."
   #
   _item.name            "_em_entity_assembly_synthetic.entity_assembly_id"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_entity_assembly_synthetic.entity_assembly_id"
   _item_linked.parent_name  "_em_entity_assembly.id"
   #
save_
#
save__em_entity_assembly_synthetic.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_entity_assembly_synthetic.id"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_entity_assembly_synthetic.ncbi_tax_id
   _item_description.description  "  The NCBI taxonomy id for the synthetic organism source of the component."
   #
   _item.name            "_em_entity_assembly_synthetic.ncbi_tax_id"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   loop_
   _item_examples.case
     10804  
      9606  
   #
save_
#
save__em_entity_assembly_synthetic.organism
   _item_description.description  "   The scientific name of the source organism for the component"
   #
   _item.name            "_em_entity_assembly_synthetic.organism"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Homo sapiens"  
     "Gallus gallus"  
   #
save_
#
save__em_entity_assembly_synthetic.organelle
   _item_description.description  "   The organelle from which the component was obtained."
   #
   _item.name            "_em_entity_assembly_synthetic.organelle"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Golgi          
     Mitochondrion  
     Cytoskeleton   
   #
save_
#
save__em_entity_assembly_synthetic.organ
   _item_description.description  "   The organ of the organism from which the component was obtained."
   #
   _item.name            "_em_entity_assembly_synthetic.organ"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  heart
   #
save_
#
save__em_entity_assembly_synthetic.strain
   _item_description.description  
;    The strain of the synthetic organism from which the component was
      obtained, if relevant.
;

   #
   _item.name            "_em_entity_assembly_synthetic.strain"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save__em_entity_assembly_synthetic.tissue
   _item_description.description  "  The tissue of the synthetic organism from which the component was obtained."
   #
   _item.name            "_em_entity_assembly_synthetic.tissue"
   _item.category_id     em_entity_assembly_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Cartilage  
     Liver  
     "Eye lens"  
   #
save_
#
save_em_entity_assembly_recombinant
   _category.description     
;   Data items in this category record details
    about recombinant expression of the assembly or assembly component.
;

   _category.id              em_entity_assembly_recombinant
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_entity_assembly_recombinant.id"  
     "_em_entity_assembly_recombinant.entity_assembly_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;  loop_
   _em_entity_assembly_recombinant.id
   _em_entity_assembly_recombinant.entity_assembly_id
   _em_entity_assembly_recombinant.organism
   _em_entity_assembly_recombinant.plasmid
   1 1 'Escherichia coli' pET17c
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_entity_assembly_recombinant
   #
save_
#
save__em_entity_assembly_recombinant.cell
   _item_description.description  
;    The cell of the host organism from which the expressed component was
      obtained, if relevant.
;

   #
   _item.name            "_em_entity_assembly_recombinant.cell"
   _item.category_id     em_entity_assembly_recombinant
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Potato root"
   #
save_
#
save__em_entity_assembly_recombinant.entity_assembly_id
   _item_description.description  "   Pointer to the expressed component described in the EM ENTITY ASSEMBLY category."
   #
   _item.name            "_em_entity_assembly_recombinant.entity_assembly_id"
   _item.category_id     em_entity_assembly_recombinant
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_entity_assembly_recombinant.entity_assembly_id"
   _item_linked.parent_name  "_em_entity_assembly.id"
   #
save_
#
save__em_entity_assembly_recombinant.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_entity_assembly_recombinant.id"
   _item.category_id     em_entity_assembly_recombinant
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_entity_assembly_recombinant.ncbi_tax_id
   _item_description.description  "   The NCBI taxonomy id of the expression host used to produce the component."
   #
   _item.name            "_em_entity_assembly_recombinant.ncbi_tax_id"
   _item.category_id     em_entity_assembly_recombinant
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__em_entity_assembly_recombinant.organism
   _item_description.description  "   Expression system host organism used to produce the component."
   #
   _item.name            "_em_entity_assembly_recombinant.organism"
   _item.category_id     em_entity_assembly_recombinant
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "escherichia coli"  
     "saccharomyces cerevisiae"  
   #
save_
#
save__em_entity_assembly_recombinant.plasmid
   _item_description.description  "   The plasmid used to produce the component in the expression system."
   #
   _item.name            "_em_entity_assembly_recombinant.plasmid"
   _item.category_id     em_entity_assembly_recombinant
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     pBR322  
     pMB9    
   #
save_
#
save__em_entity_assembly_recombinant.strain
   _item_description.description  
;    The strain of the host organism from which the expresed component was
      obtained, if relevant.
;

   #
   _item.name            "_em_entity_assembly_recombinant.strain"
   _item.category_id     em_entity_assembly_recombinant
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save_em_virus_natural_host
   _category.description     "   Data items in this category record details of a virus entity."
   _category.id              em_virus_natural_host
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_virus_natural_host.entity_assembly_id"  
     "_em_virus_natural_host.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_virus_natural_host
   #
save_
#
save__em_virus_natural_host.entity_assembly_id
   _item_description.description  "   Pointer to _em_entity_assembly.id."
   #
   _item.name            "_em_virus_natural_host.entity_assembly_id"
   _item.category_id     em_virus_natural_host
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_virus_natural_host.entity_assembly_id"
   _item_linked.parent_name  "_em_entity_assembly.id"
   #
save_
#
save__em_virus_natural_host.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_virus_natural_host.id"
   _item.category_id     em_virus_natural_host
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_virus_natural_host.ncbi_tax_id
   _item_description.description  " The NCBI taxonomy id for the natural host organism of the virus"
   #
   _item.name            "_em_virus_natural_host.ncbi_tax_id"
   _item.category_id     em_virus_natural_host
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   loop_
   _item_examples.case
     9606  
     9031  
   #
save_
#
save__em_virus_natural_host.organism
   _item_description.description  "  The host organism from which the virus was isolated."
   #
   _item.name            "_em_virus_natural_host.organism"
   _item.category_id     em_virus_natural_host
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Homo sapiens"  
     "Gallus gallus"  
   #
   _item_related.related_name   "_em_virus_entity.virus_host_species"
   _item_related.function_code  replaces
   #
save_
#
save__em_virus_natural_host.strain
   _item_description.description  
;    The strain of the host organism from which the virus was
      obtained, if relevant.
;

   #
   _item.name            "_em_virus_natural_host.strain"
   _item.category_id     em_virus_natural_host
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
   _item_related.related_name   "_em_virus_entity.virus_host_growth_cell"
   _item_related.function_code  replaces
   #
save_
#
save_em_virus_synthetic
   _category.description     "   Data items in this category record details of a synthetic virus entity."
   _category.id              em_virus_synthetic
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_virus_synthetic.entity_assembly_id"  
     "_em_virus_synthetic.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_virus_synthetic
   #
save_
#
save__em_virus_synthetic.entity_assembly_id
   _item_description.description  "   Pointer to _em_entity_assembly.id."
   #
   _item.name            "_em_virus_synthetic.entity_assembly_id"
   _item.category_id     em_virus_synthetic
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_virus_synthetic.entity_assembly_id"
   _item_linked.parent_name  "_em_entity_assembly.id"
   #
save_
#
save__em_virus_synthetic.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_virus_synthetic.id"
   _item.category_id     em_virus_synthetic
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_virus_synthetic.organism
   _item_description.description  "  The host organism from which the virus was isolated."
   #
   _item.name            "_em_virus_synthetic.organism"
   _item.category_id     em_virus_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Homo sapiens"  
     "Gallus gallus"  
   #
save_
#
save__em_virus_synthetic.ncbi_tax_id
   _item_description.description  "  The NCBI taxonomy ID of the host species from which the virus was isolated"
   #
   _item.name            "_em_virus_synthetic.ncbi_tax_id"
   _item.category_id     em_virus_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   loop_
   _item_examples.case
     10804  
      9606  
   #
save_
#
save__em_virus_synthetic.strain
   _item_description.description  
;    The strain of the host organism from which the virus was
      obtained, if relevant.
;

   #
   _item.name            "_em_virus_synthetic.strain"
   _item.category_id     em_virus_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save_em_virus_shell
   _category.description     
;   Data items in the EMD_VIRUS_SHELL category record details
    of the viral shell number, shell diameter, and icosahedral triangulation number.
;

   _category.id              em_virus_shell
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_virus_shell.entity_assembly_id"  
     "_em_virus_shell.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  " Example 1 -- Bluetongue Virus"
   _category_examples.case    
;  loop_
   _em_virus_shell.entity_assembly_id
   _em_virus_shell.id
   _em_virus_shell.name
   _em_virus_shell.diameter
   _em_virus_shell.triangulation
     1 1 'VP7 layer' 348 13
     1 2 'VP3 layer' 348  2
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_virus_shell
   #
save_
#
save__em_virus_shell.diameter
   _item_description.description  "   The value of the diameter (in angstroms) for this virus shell."
   #
   _item.name            "_em_virus_shell.diameter"
   _item.category_id     em_virus_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  524.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_virus_shell.entity_assembly_id
   _item_description.description  
;    The value of _em_virus_shell.entity_assembly_id is
     a pointer to _em_entity_assembly.id
     category.
;

   #
   _item.name            "_em_virus_shell.entity_assembly_id"
   _item.category_id     em_virus_shell
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_virus_shell.entity_assembly_id"
   _item_linked.parent_name  "_em_entity_assembly.id"
   #
save_
#
save__em_virus_shell.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_virus_shell.id"
   _item.category_id     em_virus_shell
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_virus_shell.name
   _item_description.description  "    The name for this virus shell."
   #
   _item.name            "_em_virus_shell.name"
   _item.category_id     em_virus_shell
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__em_virus_shell.triangulation
   _item_description.description  
; The triangulation number, T, describes the organization of subunits within an
icosahedron. T is defined as T= h^2 + h*k + k^2, where h and k are positive
integers that define the position of the five-fold vertex on the original
hexagonal net.
;

   #
   _item.name            "_em_virus_shell.triangulation"
   _item.category_id     em_virus_shell
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  27
   #
save_
#
save_em_specimen
   _category.description     
;   Data items in the EMD_SPECIMEN category record details
    about specimens prepared for imaging by electron microscopy.
;

   _category.id              em_specimen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_specimen.id"  
     "_em_specimen.experiment_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  " Example 1 -- based on PDB 2FL8"
   _category_examples.case    
;   _em_specimen.experiment_id              1
    _em_specimen.id                         1
    _em_specimen.concentration              ?
    _em_specimen.vitrification_applied       YES
    _em_specimen.staining_applied       NO
    _em_specimen.embedding_applied       NO
    _em_specimen.shadowing_applied      NO
    _em_specimen.details      ?
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_specimen
   #
save_
#
save__em_specimen.concentration
   _item_description.description  
;   The concentration (in milligrams per milliliter, mg/ml)
    of the complex in the sample.
;

   #
   _item.name            "_em_specimen.concentration"
   _item.category_id     em_specimen
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  mg_per_ml
   #
   _item_examples.case  1.35
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _item_related.related_name   "_em_sample_preparation.sample_concentration"
   _item_related.function_code  replaces
   #
save_
#
save__em_specimen.details
   _item_description.description  "    A description of any additional details of the specimen preparation."
   #
   _item.name            "_em_specimen.details"
   _item.category_id     em_specimen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "This sample was monodisperse."  
     "Au was deposited at a 30 degree angle to 15 nm thickness."  
     "Colloidal gold particles were deposited by dipping into dilute solution."  
     "The specimen was frozen at high pressure using the bal-tec hpm 010 instrument."  
     "The embedded sample was sectioned at 100 K to 50 nm final thickness."  
   #
   _item_related.related_name   "_em_sample_preparation.details"
   _item_related.function_code  replaces
   #
save_
#
save__em_specimen.embedding_applied
   _item_description.description  "   'YES' indicates that the specimen has been embedded."
   #
   _item.name            "_em_specimen.embedding_applied"
   _item.category_id     em_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  boolean
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _item_related.related_name   "_em_experiment.specimen_type"
   _item_related.function_code  replaces
   #
save_
#
save__em_specimen.experiment_id
   _item_description.description  "    Pointer to _em_experiment.id."
   #
   _item.name            "_em_specimen.experiment_id"
   _item.category_id     em_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_specimen.experiment_id"
   _item_linked.parent_name  "_em_experiment.id"
   #
save_
#
save__em_specimen.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_specimen.id"
   _item.category_id     em_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_specimen.shadowing_applied
   _item_description.description  "   'YES' indicates that the specimen has been shadowed."
   #
   _item.name            "_em_specimen.shadowing_applied"
   _item.category_id     em_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  boolean
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__em_specimen.staining_applied
   _item_description.description  "   'YES' indicates that the specimen has been stained."
   #
   _item.name            "_em_specimen.staining_applied"
   _item.category_id     em_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  boolean
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _item_related.related_name   "_em_experiment.specimen_type"
   _item_related.function_code  replaces
   #
save_
#
save__em_specimen.vitrification_applied
   _item_description.description  "   'YES' indicates that the specimen was vitrified by cryopreservation."
   #
   _item.name            "_em_specimen.vitrification_applied"
   _item.category_id     em_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  boolean
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _item_related.related_name   "_em_experiment.specimen_type"
   _item_related.function_code  replaces
   #
save_
#
save_em_embedding
   _category.description     "   Sugar embedding category"
   _category.id              em_embedding
   _category.mandatory_code  no
   #
   _category_key.name  "_em_embedding.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_embedding
   #
save_
#
save__em_embedding.details
   _item_description.description  "   Staining procedure used in the specimen preparation."
   #
   _item.name            "_em_embedding.details"
   _item.category_id     em_embedding
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
; The crystal suspension was injected into the lens of a drop of buffer containing
  1 % tannin sitting on a carbon film supported by a molybdenum grid.  An equal volume
  of 1% glucose was then added and the solution thoroughly but gently mixed.  The grid
  was then blotted, air dried, and frozen in LN2.
;

   #
save_
#
save__em_embedding.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_embedding.id"
   _item.category_id     em_embedding
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_embedding.material
   _item_description.description  "   The embedding  material."
   #
   _item.name            "_em_embedding.material"
   _item.category_id     em_embedding
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "tannin and glucose"
   #
save_
#
save__em_embedding.specimen_id
   _item_description.description  " Foreign key relationship to the EM SPECIMEN category"
   #
   _item.name            "_em_embedding.specimen_id"
   _item.category_id     em_embedding
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_embedding.specimen_id"
   _item_linked.parent_name  "_em_specimen.id"
   #
save_
#
save_em_fiducial_markers
   _category.description     "   Description of fiducial markers."
   _category.id              em_fiducial_markers
   _category.mandatory_code  no
   #
   _category_key.name  "_em_fiducial_markers.id"
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_fiducial_markers
   #
save_
#
save__em_fiducial_markers.diameter
   _item_description.description  "  Diameter of the fiducial markers"
   #
   _item.name            "_em_fiducial_markers.diameter"
   _item.category_id     em_fiducial_markers
   _item.mandatory_code  yes
   #
   _item_units.code  nanometres
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.1  0.1  
     0.1  100  
     100  100  
   #
   _item_examples.case  14
   #
save_
#
save__em_fiducial_markers.em_tomography_specimen_id
   _item_description.description  " Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category"
   #
   _item.name            "_em_fiducial_markers.em_tomography_specimen_id"
   _item.category_id     em_fiducial_markers
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_fiducial_markers.em_tomography_specimen_id"
   _item_linked.parent_name  "_em_tomography_specimen.id"
   #
save_
#
save__em_fiducial_markers.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_fiducial_markers.id"
   _item.category_id     em_fiducial_markers
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_fiducial_markers.manufacturer
   _item_description.description  " Manufacturer source for the fiducial markers"
   #
   _item.name            "_em_fiducial_markers.manufacturer"
   _item.category_id     em_fiducial_markers
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  nanoprobes
   #
save_
#
save_em_focused_ion_beam
   _category.description     "   Description of sectioning by focused_ion_beam"
   _category.id              em_focused_ion_beam
   _category.mandatory_code  no
   #
   _category_key.name  "_em_focused_ion_beam.id"
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_focused_ion_beam
   #
save_
#
save__em_focused_ion_beam.current
   _item_description.description  "   Current of the ion beam, in nanoamperes (nA)"
   #
   _item.name            "_em_focused_ion_beam.current"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.001  0.001  
     0.001     20  
        20     20  
   #
save_
#
save__em_focused_ion_beam.details
   _item_description.description  "  Additional details about FIB milling"
   #
   _item.name            "_em_focused_ion_beam.details"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_focused_ion_beam.dose_rate
   _item_description.description  "  ions per sq centimetre per second"
   #
   _item.name            "_em_focused_ion_beam.dose_rate"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  no
   #
   _item_units.code  ions_per_cm_squared_per_sec
   #
   _item_type.code  int
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__em_focused_ion_beam.duration
   _item_description.description  "  Milling time in seconds"
   #
   _item.name            "_em_focused_ion_beam.duration"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  seconds
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__em_focused_ion_beam.em_tomography_specimen_id
   _item_description.description  " Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category"
   #
   _item.name            "_em_focused_ion_beam.em_tomography_specimen_id"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_focused_ion_beam.em_tomography_specimen_id"
   _item_linked.parent_name  "_em_tomography_specimen.id"
   #
save_
#
save__em_focused_ion_beam.final_thickness
   _item_description.description  "  Final sample thickness"
   #
   _item.name            "_em_focused_ion_beam.final_thickness"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  nanometres
   #
   _item_type.code  positive_int
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_focused_ion_beam.final_thickness"   10   10  
     "_em_focused_ion_beam.final_thickness"   10  300  
     "_em_focused_ion_beam.final_thickness"  300  300  
   #
save_
#
save__em_focused_ion_beam.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_focused_ion_beam.id"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_focused_ion_beam.initial_thickness
   _item_description.description  "  Initial sample thickness"
   #
   _item.name            "_em_focused_ion_beam.initial_thickness"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  nanometres
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100000  100000  
     100000      10  
         10      10  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_focused_ion_beam.initial_thickness"    10    10  
     "_em_focused_ion_beam.initial_thickness"    10  1000  
     "_em_focused_ion_beam.initial_thickness"  1000  1000  
   #
save_
#
save__em_focused_ion_beam.instrument
   _item_description.description  "  The instrument used for focused ion beam sectioning"
   #
   _item.name            "_em_focused_ion_beam.instrument"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "FEI Quanta FIB"
   #
save_
#
save__em_focused_ion_beam.ion
   _item_description.description  "  The ion source used to ablate the specimen"
   #
   _item.name            "_em_focused_ion_beam.ion"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "gallium ion"  
     "gold ion"  
     "iridium ion"  
   #
save_
#
save__em_focused_ion_beam.temperature
   _item_description.description  "  Temperature of the sample during milling, in kelvins"
   #
   _item.name            "_em_focused_ion_beam.temperature"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  kelvins
   #
   _item_type.code  positive_int
   #
   _item_examples.case  100
   #
save_
#
save__em_focused_ion_beam.voltage
   _item_description.description  "  Voltage applied to the ion source, in kilovolts"
   #
   _item.name            "_em_focused_ion_beam.voltage"
   _item.category_id     em_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  kilovolts
   #
   _item_type.code  positive_int
   #
   _item_examples.case  30
   #
save_
#
save_em_grid_pretreatment
   _category.description     "   Data items describing glow discharge pretreatment for an EM grid"
   _category.id              em_grid_pretreatment
   _category.mandatory_code  no
   #
   _category_key.name  "_em_grid_pretreatment.id"
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
     em_group              
   #
   _category_examples.detail  "   Example  1"
   _category_examples.case    
;   _em_grid_pretreatment.id                      1
    _em_grid_pretreatment.sample_support_id       1
    _em_grid_pretreatment.type                    'GLOW DISCHARGE'
    _em_grid_pretreatment.time                    12
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_grid_pretreatment
   #
save_
#
save__em_grid_pretreatment.atmosphere
   _item_description.description  "   The atmosphere used for glow discharge of the em grid."
   #
   _item.name            "_em_grid_pretreatment.atmosphere"
   _item.category_id     em_grid_pretreatment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     AIR        
     AMYLAMINE  
   #
save_
#
save__em_grid_pretreatment.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_grid_pretreatment.id"
   _item.category_id     em_grid_pretreatment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_grid_pretreatment.pressure
   _item_description.description  "Pressure of the glow discharge chamber, in pascals"
   #
   _item.name            "_em_grid_pretreatment.pressure"
   _item.category_id     em_grid_pretreatment
   _item.mandatory_code  no
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
save_
#
save__em_grid_pretreatment.sample_support_id
   _item_description.description  "  Pointer to EM SAMPLE SUPPORT"
   #
   _item.name            "_em_grid_pretreatment.sample_support_id"
   _item.category_id     em_grid_pretreatment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_grid_pretreatment.sample_support_id"
   _item_linked.parent_name  "_em_sample_support.id"
   #
save_
#
save__em_grid_pretreatment.time
   _item_description.description  "Time period for glow discharge of the em grid, in seconds"
   #
   _item.name            "_em_grid_pretreatment.time"
   _item.category_id     em_grid_pretreatment
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_units.code  seconds
   #
   _item_examples.case  60
   #
save_
#
save__em_grid_pretreatment.type
   _item_description.description  "Type of grid pretreatment"
   #
   _item.name            "_em_grid_pretreatment.type"
   _item.category_id     em_grid_pretreatment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "GLOW DISCHARGE"  
     "PLASMA CLEANING"  
   #
save_
#
save_em_ultramicrotomy
   _category.description     "   Description of sectioning by ultramicrotomy"
   _category.id              em_ultramicrotomy
   _category.mandatory_code  no
   #
   _category_key.name  "_em_ultramicrotomy.id"
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_ultramicrotomy
   #
save_
#
save__em_ultramicrotomy.details
   _item_description.description  "  Additional details about the ultramicrotomy sample preparation"
   #
   _item.name            "_em_ultramicrotomy.details"
   _item.category_id     em_ultramicrotomy
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_ultramicrotomy.em_tomography_specimen_id
   _item_description.description  " Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category"
   #
   _item.name            "_em_ultramicrotomy.em_tomography_specimen_id"
   _item.category_id     em_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_ultramicrotomy.em_tomography_specimen_id"
   _item_linked.parent_name  "_em_tomography_specimen.id"
   #
save_
#
save__em_ultramicrotomy.final_thickness
   _item_description.description  "  Final thickness of the sectioned sample, in nanometres"
   #
   _item.name            "_em_ultramicrotomy.final_thickness"
   _item.category_id     em_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_units.code  nanometres
   #
   _item_type.code  positive_int
   #
   _item_examples.case  60
   #
save_
#
save__em_ultramicrotomy.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_ultramicrotomy.id"
   _item.category_id     em_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_ultramicrotomy.instrument
   _item_description.description  " Ultramicrotome instrument used for sectioning"
   #
   _item.name            "_em_ultramicrotomy.instrument"
   _item.category_id     em_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Leica EM UC7"
   #
save_
#
save__em_ultramicrotomy.temperature
   _item_description.description  "  Temperature of the sample during microtome sectioning, in kelvins"
   #
   _item.name            "_em_ultramicrotomy.temperature"
   _item.category_id     em_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_units.code  kelvins
   #
   _item_type.code  positive_int
   #
   _item_examples.case  100
   #
save_
#
save_em_high_pressure_freezing
   _category.description     "   Description of high pressure freezing"
   _category.id              em_high_pressure_freezing
   _category.mandatory_code  no
   #
   _category_key.name  "_em_high_pressure_freezing.id"
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_high_pressure_freezing
   #
save_
#
save__em_high_pressure_freezing.details
   _item_description.description  "  Additional details about high pressure freezing."
   #
   _item.name            "_em_high_pressure_freezing.details"
   _item.category_id     em_high_pressure_freezing
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
; High pressure freezing chamber was 250 um thick, 3.0 mm diameter,
  with central cavities 1.5 mm x 0.5 mm x 200 um deep.  The chamber
  was pre-coated with 0.5% lecithin in chloroform.
;

   #
save_
#
save__em_high_pressure_freezing.em_tomography_specimen_id
   _item_description.description  " Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category"
   #
   _item.name            "_em_high_pressure_freezing.em_tomography_specimen_id"
   _item.category_id     em_high_pressure_freezing
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_high_pressure_freezing.em_tomography_specimen_id"
   _item_linked.parent_name  "_em_tomography_specimen.id"
   #
save_
#
save__em_high_pressure_freezing.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_high_pressure_freezing.id"
   _item.category_id     em_high_pressure_freezing
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_high_pressure_freezing.instrument
   _item_description.description  "  The instrument used for high pressure freezing."
   #
   _item.name            "_em_high_pressure_freezing.instrument"
   _item.category_id     em_high_pressure_freezing
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Leica EM HP100"
   #
save_
#
save_em_shadowing
   _category.description     "Data items related to shadowing of an EM specimen"
   _category.id              em_shadowing
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_shadowing.id"  
     "_em_shadowing.specimen_id"  
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
     em_group              
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
; _em_shadowing.id                  1
  _em_shadowing.specimen_id         1
  _em_shadowing.angle              45
  _em_shadowing.thickness           3
  _em_shadowing.material           Platinum
  _em_shadowing.details           'shadowing was used to create a platinum replica'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_shadowing
   #
save_
#
save__em_shadowing.angle
   _item_description.description  "The shadowing angle (degrees)"
   #
   _item.name            "_em_shadowing.angle"
   _item.category_id     em_shadowing
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  20
   #
   _item_range.minimum  0.0
   _item_range.maximum  90.0
   #
save_
#
save__em_shadowing.details
   _item_description.description  "Additional details about specimen shadowing"
   #
   _item.name            "_em_shadowing.details"
   _item.category_id     em_shadowing
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "rotary shadowing"  
     "directional shadowing"  
     "shadowing was used to create a carbon replica"  
   #
save_
#
save__em_shadowing.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_shadowing.id"
   _item.category_id     em_shadowing
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_shadowing.material
   _item_description.description  " The chemical, compound or material used for shadowing"
   #
   _item.name            "_em_shadowing.material"
   _item.category_id     em_shadowing
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  Platinum
   #
save_
#
save__em_shadowing.specimen_id
   _item_description.description  " Foreign key relationship to the EM SPECIMEN category"
   #
   _item.name            "_em_shadowing.specimen_id"
   _item.category_id     em_shadowing
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_shadowing.specimen_id"
   _item_linked.parent_name  "_em_specimen.id"
   #
save_
#
save__em_shadowing.thickness
   _item_description.description  "Thickness of the deposited shadow coat, in angstroms."
   #
   _item.name            "_em_shadowing.thickness"
   _item.category_id     em_shadowing
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_em_tomography_specimen
   _category.description     "   Description specimen preparation for imaging using tomography."
   _category.id              em_tomography_specimen
   _category.mandatory_code  no
   #
   _category_key.name  "_em_tomography_specimen.id"
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_tomography_specimen
   #
save_
#
save__em_tomography_specimen.cryo_protectant
   _item_description.description  " The type of cryo-protectant used during specimen preparation."
   #
   _item.name            "_em_tomography_specimen.cryo_protectant"
   _item.category_id     em_tomography_specimen
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_tomography_specimen.cryo_protectant"
   _pdbx_item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "2% glycerol"
   #
save_
#
save__em_tomography_specimen.details
   _item_description.description  " Any additional details about specimen preparation."
   #
   _item.name            "_em_tomography_specimen.details"
   _item.category_id     em_tomography_specimen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;  Axonemes were mixed with 15-nm colloidal gold suspension conjugated with BSA.
   Suspended axonemes plus colloidal gold were loaded onto grids and plunge-frozen
   in liquid ethane with a Leica EM GP automated plunge-freezing device.
;

   #
save_
#
save__em_tomography_specimen.fiducial_markers
   _item_description.description  "  'YES' indicates that fiducial markers were used in the specimen preparation"
   #
   _item.name            "_em_tomography_specimen.fiducial_markers"
   _item.category_id     em_tomography_specimen
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_tomography_specimen.fiducial_markers"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__em_tomography_specimen.high_pressure_freezing
   _item_description.description  " 'YES' indicates that high pressure freezing was used in the specimen preparation"
   #
   _item.name            "_em_tomography_specimen.high_pressure_freezing"
   _item.category_id     em_tomography_specimen
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_tomography_specimen.high_pressure_freezing"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__em_tomography_specimen.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_tomography_specimen.id"
   _item.category_id     em_tomography_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_tomography_specimen.sectioning
   _item_description.description  "  The type of sectioning performed during specimen preparation."
   #
   _item.name            "_em_tomography_specimen.sectioning"
   _item.category_id     em_tomography_specimen
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_tomography_specimen.sectioning"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "NO SECTIONING"  
     ULTRAMICROTOMY  
     "FOCUSED ION BEAM"  
   #
save_
#
save__em_tomography_specimen.specimen_id
   _item_description.description  " Foreign key relationship to the EM SPECIMEN category"
   #
   _item.name            "_em_tomography_specimen.specimen_id"
   _item.category_id     em_tomography_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_tomography_specimen.specimen_id"
   _item_linked.parent_name  "_em_specimen.id"
   #
save_
#
save_em_crystal_formation
   _category.description     "   Description of growth of a 2D, 3D, or helical crystal array."
   _category.id              em_crystal_formation
   _category.mandatory_code  no
   #
   _category_key.name  "_em_crystal_formation.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_crystal_formation
   #
save_
#
save__em_crystal_formation.atmosphere
   _item_description.description  "  The type of atmosphere in which crystals were grown"
   #
   _item.name            "_em_crystal_formation.atmosphere"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "    Crystallization was performed in an environmental chamber with constant nitrogen gas flow."
   #
save_
#
save__em_crystal_formation.details
   _item_description.description  "   Description of growth of a 2D, 3D, or helical crystal array."
   #
   _item.name            "_em_crystal_formation.details"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;  Lysozyme (200 mg/ml) was mixed 1 to 1 with precipitant solution (3.5M sodium chloride,
   15% PEG5000, 50 mM sodium acetate pH 4.5). Microcrystals were grown by the hanging drop method.
;

   #
save_
#
save__em_crystal_formation.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_crystal_formation.id"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_crystal_formation.instrument
   _item_description.description  "  Instrument used to prepare the crystalline array"
   #
   _item.name            "_em_crystal_formation.instrument"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Langmuir trough"  
     "Gryphon LCP"  
   #
save_
#
save__em_crystal_formation.lipid_mixture
   _item_description.description  "  Description of the lipid mixture used for crystallization"
   #
   _item.name            "_em_crystal_formation.lipid_mixture"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "monoolein and monopalmitolein were mixed 1:1"
   #
save_
#
save__em_crystal_formation.lipid_protein_ratio
   _item_description.description  "  The molar ratio of lipid to protein in the crystallized sample"
   #
   _item.name            "_em_crystal_formation.lipid_protein_ratio"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  5.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_crystal_formation.specimen_id
   _item_description.description  " Foreign key relationship to the em_specimen category"
   #
   _item.name            "_em_crystal_formation.specimen_id"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_crystal_formation.specimen_id"
   _item_linked.parent_name  "_em_specimen.id"
   #
save_
#
save__em_crystal_formation.temperature
   _item_description.description  
;  The value of the temperature in kelvin used for
   growing the crystals.
;

   #
   _item.name            "_em_crystal_formation.temperature"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  no
   #
   _item_units.code  kelvins
   #
   _item_type.code  positive_int
   #
   _item_examples.case  298
   #
save_
#
save__em_crystal_formation.time
   _item_description.description  "  Time period for array crystallization, in time unit indicated (min, hr, day, month, year)"
   #
   _item.name            "_em_crystal_formation.time"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  50
   #
save_
#
save__em_crystal_formation.time_unit
   _item_description.description  "  Time unit for array crystallization"
   #
   _item.name            "_em_crystal_formation.time_unit"
   _item.category_id     em_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     MINUTE  
     HOUR    
     DAY     
     MONTH   
     YEAR    
   #
save_
#
save_em_staining
   _category.description     "   Staining category"
   _category.id              em_staining
   _category.mandatory_code  no
   #
   _category_key.name  "_em_staining.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
; _em_staining.id                   1
  _em_staining.specimen_id          1
  _em_staining.material             'Uranyl Acetate'
  _em_staining.type                 NEGATIVE
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_staining
   #
save_
#
save__em_staining.details
   _item_description.description  "   Staining procedure used in the specimen preparation."
   #
   _item.name            "_em_staining.details"
   _item.category_id     em_staining
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
; Negatively stained EM specimens were prepared using a carbon-sandwich technique
  and uranyl-formate stain.
;

   #
save_
#
save__em_staining.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_staining.id"
   _item.category_id     em_staining
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_staining.material
   _item_description.description  "   The staining  material."
   #
   _item.name            "_em_staining.material"
   _item.category_id     em_staining
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Uranyl Acetate"
   #
save_
#
save__em_staining.specimen_id
   _item_description.description  " Foreign key relationship to the EM SPECIMEN category"
   #
   _item.name            "_em_staining.specimen_id"
   _item.category_id     em_staining
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_staining.specimen_id"
   _item_linked.parent_name  "_em_specimen.id"
   #
save_
#
save__em_staining.type
   _item_description.description  "type of staining"
   #
   _item.name            "_em_staining.type"
   _item.category_id     em_staining
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     NEGATIVE  
     POSITIVE  
     NONE      
   #
save_
#
save_em_support_film
   _category.description     "Data items to describe films supporting the specimen"
   _category.id              em_support_film
   _category.mandatory_code  no
   #
   _category_key.name  "_em_support_film.id"
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
     em_group              
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
   _em_support_film.id                        1
   _em_support_film.material             CARBON
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_support_film
   #
save_
#
save__em_support_film.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_support_film.id"
   _item.category_id     em_support_film
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_support_film.material
   _item_description.description  "   The support material covering the em grid."
   #
   _item.name            "_em_support_film.material"
   _item.category_id     em_support_film
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     CARBON  
     FORMVAR  
     "CELLULOSE ACETATE"  
     PARLODION  
     GOLD  
     GRAPHENE  
     "GRAPHENE OXIDE"  
     "SILICON DIOXIDE"  
     "NICKEL TITANIUM"  
   #
save_
#
save__em_support_film.sample_support_id
   _item_description.description  "  Pointer to  EM SAMPLE SUPPORT"
   #
   _item.name            "_em_support_film.sample_support_id"
   _item.category_id     em_support_film
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_support_film.sample_support_id"
   _item_linked.parent_name  "_em_sample_support.id"
   #
save_
#
save__em_support_film.thickness
   _item_description.description  "Thickness of the support film, in angstroms"
   #
   _item.name            "_em_support_film.thickness"
   _item.category_id     em_support_film
   _item.mandatory_code  no
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_range.name     "_em_support_film.thickness"
   _pdbx_item_range.minimum  1000
   _pdbx_item_range.maximum  20000
   #
save_
#
save__em_support_film.topology
   _item_description.description  "   The topology of the material from which the grid is made."
   #
   _item.name            "_em_support_film.topology"
   _item.category_id     em_support_film
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     CONTINUOUS  
     LACEY  
     HOLEY  
     "HOLEY ARRAY"  
   #
save_
#
save_em_buffer_component
   _category.description     "   Buffer category"
   _category.id              em_buffer_component
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_buffer_component.id"  
     "_em_buffer_component.buffer_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_buffer_component
   #
save_
#
save__em_buffer_component.buffer_id
   _item_description.description  " Foreign key to the entry category."
   #
   _item.name            "_em_buffer_component.buffer_id"
   _item.category_id     em_buffer_component
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_buffer_component.buffer_id"
   _item_linked.parent_name  "_em_buffer.id"
   #
save_
#
save__em_buffer_component.concentration
   _item_description.description  "   The concentration of the sample (arbitrary units)."
   #
   _item.name            "_em_buffer_component.concentration"
   _item.category_id     em_buffer_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1.35
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_buffer_component.concentration_units
   _item_description.description  "   Units for the sample concentration value."
   #
   _item.name            "_em_buffer_component.concentration_units"
   _item.category_id     em_buffer_component
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  mg/mL
   #
save_
#
save__em_buffer_component.formula
   _item_description.description  "formula for buffer component"
   #
   _item.name            "_em_buffer_component.formula"
   _item.category_id     em_buffer_component
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  NaCl
   #
save_
#
save__em_buffer_component.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_buffer_component.id"
   _item.category_id     em_buffer_component
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_buffer_component.name
   _item_description.description  "name of the buffer component"
   #
   _item.name            "_em_buffer_component.name"
   _item.category_id     em_buffer_component
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "sodium chloride"
   #
save_
#
save_em_diffraction
   _category.description     "   Microscopy parameters relevant only for crystallography"
   _category.id              em_diffraction
   _category.mandatory_code  no
   #
   _category_key.name  "_em_diffraction.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
;   loop_
    _em_diffraction.id
    _em_diffraction.imaging_id
    _em_diffraction.camera_length
    1 1 800
    2 2 750
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_diffraction
   #
save_
#
save__em_diffraction.camera_length
   _item_description.description  
;    The camera length (in millimeters). The camera length is the
     product of the objective focal length and the combined magnification
     of the intermediate and projector lenses when the microscope is
     operated in the diffraction mode.
;

   #
   _item.name            "_em_diffraction.camera_length"
   _item.category_id     em_diffraction
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
   _item_examples.case  800
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_diffraction.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_diffraction.id"
   _item.category_id     em_diffraction
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_diffraction.imaging_id
   _item_description.description  "  Foreign key to the EM_IMAGING category"
   #
   _item.name            "_em_diffraction.imaging_id"
   _item.category_id     em_diffraction
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_diffraction.tilt_angle_list
   _item_description.description  " Comma-separated list of tilt angles (in degrees) used in the electron diffraction experiment."
   #
   _item.name            "_em_diffraction.tilt_angle_list"
   _item.category_id     em_diffraction
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  20,40,50,55
   #
save_
#
save_em_diffraction_shell
   _category.description     
;   Statistical parameters for electron diffraction measurements
    within a resolution shell
;

   _category.id              em_diffraction_shell
   _category.mandatory_code  no
   #
   _category_key.name  "_em_diffraction_shell.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
;   loop_
    _em_diffraction_shell.id
    _em_diffraction_shell.high_resolution
    _em_diffraction_shell.low_resolution
    _em_diffraction_shell.multiplicity
    _em_diffraction_shell.fourier_space_coverage
    _em_diffraction_shell.num_structure_factors
    _em_diffraction_shell.phase_residual
     1  7.5  45  2.3  93.0  327  13.5
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_diffraction_shell
   #
save_
#
save__em_diffraction_shell.em_diffraction_stats_id
   _item_description.description  "  Pointer to EM CRYSTALLOGRAPHY STATS"
   #
   _item.name            "_em_diffraction_shell.em_diffraction_stats_id"
   _item.category_id     em_diffraction_shell
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__em_diffraction_shell.fourier_space_coverage
   _item_description.description  "  Completeness of the structure factor data within this resolution shell, in percent"
   #
   _item.name            "_em_diffraction_shell.fourier_space_coverage"
   _item.category_id     em_diffraction_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  93.2
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0  100.0  
     100.0  100.0  
   #
save_
#
save__em_diffraction_shell.high_resolution
   _item_description.description  "  High resolution limit for this shell (angstroms)"
   #
   _item.name            "_em_diffraction_shell.high_resolution"
   _item.category_id     em_diffraction_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  3.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_diffraction_shell.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_diffraction_shell.id"
   _item.category_id     em_diffraction_shell
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_diffraction_shell.low_resolution
   _item_description.description  "  Low resolution limit for this shell (angstroms)"
   #
   _item.name            "_em_diffraction_shell.low_resolution"
   _item.category_id     em_diffraction_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  5.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_diffraction_shell.multiplicity
   _item_description.description  "  Multiplicity (average number of measurements) for the structure factors in this resolution shell"
   #
   _item.name            "_em_diffraction_shell.multiplicity"
   _item.category_id     em_diffraction_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  2.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_diffraction_shell.num_structure_factors
   _item_description.description  "  Number of measured structure factors in this resolution shell"
   #
   _item.name            "_em_diffraction_shell.num_structure_factors"
   _item.category_id     em_diffraction_shell
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  244
   #
save_
#
save__em_diffraction_shell.phase_residual
   _item_description.description  "  Phase residual for this resolution shell, in degrees"
   #
   _item.name            "_em_diffraction_shell.phase_residual"
   _item.category_id     em_diffraction_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  13.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  180.0
   #
save_
#
save_em_diffraction_stats
   _category.description     "   Statistical parameters for electron diffraction measurements"
   _category.id              em_diffraction_stats
   _category.mandatory_code  no
   #
   _category_key.name  "_em_diffraction_stats.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  "    Example 1"
   _category_examples.case    
;   _em_diffraction_stats.id                              1
    _em_diffraction_stats.fourier_space_coverage          92
    _em_diffraction_stats.high_resolution                 7.2
    _em_diffraction_stats.num_intensities_measured        1524
    _em_diffraction_stats.num_structure_factors           325
    _em_diffraction_stats.overall_phase_error             18.6
    _em_diffraction_stats.overall_phase_residual          9.5
    _em_diffraction_stats.phase_error_rejection_criteria  None
    _em_diffraction_stats.r_merge                         19.5
    _em_diffraction_stats.r_sym                           23.2
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_diffraction_stats
   #
save_
#
save__em_diffraction_stats.details
   _item_description.description  "  Any addition details about the structure factor measurements"
   #
   _item.name            "_em_diffraction_stats.details"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " Phases were obtained from micrograph images of the 2D crystals"
   #
save_
#
save__em_diffraction_stats.fourier_space_coverage
   _item_description.description  
;  Completeness of the structure factor data within the defined space group
   at the reported resolution (percent).
;

   #
   _item.name            "_em_diffraction_stats.fourier_space_coverage"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  89.3
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0  100.0  
     100.0  100.0  
   #
save_
#
save__em_diffraction_stats.high_resolution
   _item_description.description  "  High resolution limit of the structure factor data, in angstroms"
   #
   _item.name            "_em_diffraction_stats.high_resolution"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  7.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_diffraction_stats.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_diffraction_stats.id"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_diffraction_stats.image_processing_id
   _item_description.description  "  Pointer to _em_image_processing.id"
   #
   _item.name            "_em_diffraction_stats.image_processing_id"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_diffraction_stats.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_diffraction_stats.num_intensities_measured
   _item_description.description  "  Total number of diffraction intensities measured (before averaging)"
   #
   _item.name            "_em_diffraction_stats.num_intensities_measured"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  1590
   #
save_
#
save__em_diffraction_stats.num_structure_factors
   _item_description.description  "  Number of structure factors obtained (merged amplitudes + phases)"
   #
   _item.name            "_em_diffraction_stats.num_structure_factors"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  325
   #
save_
#
save__em_diffraction_stats.overall_phase_error
   _item_description.description  "  Overall phase error in degrees"
   #
   _item.name            "_em_diffraction_stats.overall_phase_error"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  17.5
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0    0.0  
     0.0  180.0  
   #
save_
#
save__em_diffraction_stats.overall_phase_residual
   _item_description.description  " Overall phase residual in degrees"
   #
   _item.name            "_em_diffraction_stats.overall_phase_residual"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  17.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  180.0
   #
save_
#
save__em_diffraction_stats.phase_error_rejection_criteria
   _item_description.description  "  Criteria used to reject phases"
   #
   _item.name            "_em_diffraction_stats.phase_error_rejection_criteria"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "  Structure factors with phase errors higher than 20 degrees were omitted from refinement"
   #
save_
#
save__em_diffraction_stats.r_merge
   _item_description.description  "  Rmerge value (percent)"
   #
   _item.name            "_em_diffraction_stats.r_merge"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  19.8
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0  100.0  
     100.0  100.0  
   #
save_
#
save__em_diffraction_stats.r_sym
   _item_description.description  "  Rsym value (percent)"
   #
   _item.name            "_em_diffraction_stats.r_sym"
   _item.category_id     em_diffraction_stats
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  24.4
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0  100.0  
     100.0  100.0  
   #
save_
#
save_em_tomography
   _category.description     "   Microscopy parameters only relevant for tomography"
   _category.id              em_tomography
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_tomography.id"  
     "_em_tomography.imaging_id"  
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
     em_group              
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;   _em_tomography.id                         1
    _em_tomography.imaging_id                 1
    _em_tomography.dual_tilt_axis_rotation   90.
    _em_tomography.axis1_angle_increment      2
    _em_tomography.axis1_min_angle         -70.
    _em_tomography.axis1_max_angle          70.
    _em_tomography.axis2_angle_increment      2
    _em_tomography.axis2_min_angle         -70.
    _em_tomography.axis2_max_angle          70.
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_tomography
   #
save_
#
save__em_tomography.axis1_angle_increment
   _item_description.description  
;  The angle increment of specimen tilting to obtain the
   recorded images (axis 1).
;

   #
   _item.name            "_em_tomography.axis1_angle_increment"
   _item.category_id     em_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  2
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__em_tomography.axis1_max_angle
   _item_description.description  
;  The maximum angle at which the specimen was tilted to obtain
   recorded images (axis 1).
;

   #
   _item.name            "_em_tomography.axis1_max_angle"
   _item.category_id     em_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  70
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -90.0  -90.0  
     -90.0   90.0  
      90.0   90.0  
   #
save_
#
save__em_tomography.axis1_min_angle
   _item_description.description  
;  The minimum angle at which the specimen was tilted to obtain
   recorded images (axis 1).
;

   #
   _item.name            "_em_tomography.axis1_min_angle"
   _item.category_id     em_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  -70
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -90.0  -90.0  
     -90.0   90.0  
      90.0   90.0  
   #
save_
#
save__em_tomography.axis2_angle_increment
   _item_description.description  
;  The angle increment of specimen tilting to obtain the
   recorded images (axis 2).
;

   #
   _item.name            "_em_tomography.axis2_angle_increment"
   _item.category_id     em_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _item_units.code  degrees
   #
   _item_examples.case  2
   #
save_
#
save__em_tomography.axis2_max_angle
   _item_description.description  
;  The maximum angle at which the specimen was tilted to obtain
   recorded images (axis 2).
;

   #
   _item.name            "_em_tomography.axis2_max_angle"
   _item.category_id     em_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  70
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -90.0  -90.0  
     -90.0   90.0  
      90.0   90.0  
   #
save_
#
save__em_tomography.axis2_min_angle
   _item_description.description  
;  The minimum angle at which the specimen was tilted to obtain
   recorded images (axis 2).
;

   #
   _item.name            "_em_tomography.axis2_min_angle"
   _item.category_id     em_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  -70
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -90.0  -90.0  
     -90.0   90.0  
      90.0   90.0  
   #
save_
#
save__em_tomography.dual_tilt_axis_rotation
   _item_description.description  "  Angular difference between axis1 and axis2 in degrees"
   #
   _item.name            "_em_tomography.dual_tilt_axis_rotation"
   _item.category_id     em_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.minimum  0.0
   _item_range.maximum  180.0
   #
save_
#
save__em_tomography.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_tomography.id"
   _item.category_id     em_tomography
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_tomography.imaging_id
   _item_description.description  "  Foreign key to the EM IMAGING category"
   #
   _item.name            "_em_tomography.imaging_id"
   _item.category_id     em_tomography
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_em_image_recording
   _category.description     
;  Data items in the EM_IMAGE_RECORDING category record details
   of the image recording (either film/microdensitometer or electronic detector)
   and parameters for image digitization.
;

   _category.id              em_image_recording
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_image_recording.id"  
     "_em_image_recording.imaging_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  "  Example 1 -  images collected on film"
   _category_examples.case    
;
   _em_image_recording.id                              1
   _em_image_recording.imaging_id                      1
   _em_image_recording.film_or_detector_model         'GENERIC FILM'
   _em_image_recording.num_diffraction_images          48
   _em_image_recording.avg_electron_dose_per_image     0.9
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_image_recording
   #
save_
#
save__em_image_recording.average_exposure_time
   _item_description.description  " The average exposure time for each image."
   #
   _item.name            "_em_image_recording.average_exposure_time"
   _item.category_id     em_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
   _item_examples.case  2.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  240.0
   #
   _pdbx_item_range.name     "_em_image_recording.average_exposure_time"
   _pdbx_item_range.minimum  0
   _pdbx_item_range.maximum  180
   #
save_
#
save__em_image_recording.avg_electron_dose_per_subtomogram
   _item_description.description  " The average total electron dose received by the specimen for each subtomogram (electrons per square angstrom)."
   #
   _item.name            "_em_image_recording.avg_electron_dose_per_subtomogram"
   _item.category_id     em_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electrons_angstrom_squared
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0    .  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_image_recording.avg_electron_dose_per_subtomogram"  10   10  
     "_em_image_recording.avg_electron_dose_per_subtomogram"  10  200  
   #
save_
#
save__em_image_recording.avg_electron_dose_per_image
   _item_description.description  " The electron dose received by the specimen per image (electrons per square angstrom)."
   #
   _item.name            "_em_image_recording.avg_electron_dose_per_image"
   _item.category_id     em_image_recording
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_image_recording.avg_electron_dose_per_image"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  electrons_angstrom_squared
   #
   _item_examples.case  30.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_em_image_recording.avg_electron_dose_per_image"
   _pdbx_item_range.minimum  1
   _pdbx_item_range.maximum  1000
   #
   _item_related.related_name   "_em_imaging.electron_dose"
   _item_related.function_code  replaces
   #
save_
#
save__em_image_recording.details
   _item_description.description  "    Any additional details about image recording."
   #
   _item.name            "_em_image_recording.details"
   _item.category_id     em_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " Images were collected in movie-mode at 17 frames per second"
   #
   _item_related.related_name   "_em_detector.details"
   _item_related.function_code  replaces
   #
save_
#
save__em_image_recording.detector_mode
   _item_description.description  "    The detector mode used during image recording."
   #
   _item.name            "_em_image_recording.detector_mode"
   _item.category_id     em_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     COUNTING          
     INTEGRATING       
     SUPER-RESOLUTION  
     OTHER             
   #
save_
#
save__em_image_recording.film_or_detector_model
   _item_description.description  
;    The detector type used for recording images.
     Usually film , CCD camera or direct electron detector.
;

   #
   _item.name            "_em_image_recording.film_or_detector_model"
   _item.category_id     em_image_recording
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_image_recording.film_or_detector_model"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_image_recording.film_or_detector_model"  "AGFA SCIENTA FILM"                  .  
     "_em_image_recording.film_or_detector_model"  "KODAK 4489 FILM"                    .  
     "_em_image_recording.film_or_detector_model"  "KODAK SO-163 FILM"                  .  
     "_em_image_recording.film_or_detector_model"  "GENERIC FILM"                       .  
     "_em_image_recording.film_or_detector_model"  "GENERIC IMAGE PLATES"               .  
     "_em_image_recording.film_or_detector_model"  "DECTRIS ARINA (0.2k x 0.2k)"        .  
     "_em_image_recording.film_or_detector_model"  "DECTRIS ELA (1k x 0.5k)"            .  
     "_em_image_recording.film_or_detector_model"  "DECTRIS SINGLA (1k x 1k)"           .  
     "_em_image_recording.film_or_detector_model"  "DIRECT ELECTRON APOLLO (4k x 4k)"   .  
     "_em_image_recording.film_or_detector_model"  "DIRECT ELECTRON DE-10 (5k x 4k)"    .  
     "_em_image_recording.film_or_detector_model"  "DIRECT ELECTRON DE-12 (4k x 3k)"    .  
     "_em_image_recording.film_or_detector_model"  "DIRECT ELECTRON DE-16 (4k x 4k)"    .  
     "_em_image_recording.film_or_detector_model"  "DIRECT ELECTRON DE-20 (5k x 3k)"    .  
     "_em_image_recording.film_or_detector_model"  "DIRECT ELECTRON DE-64 (8k x 8k)"    .  
     "_em_image_recording.film_or_detector_model"  "FEI CETA (4k x 4k)"                 .  
     "_em_image_recording.film_or_detector_model"  "FEI EAGLE (2k x 2k)"                .  
     "_em_image_recording.film_or_detector_model"  "FEI EAGLE (4k x 4k)"                .  
     "_em_image_recording.film_or_detector_model"  "FEI FALCON I (4k x 4k)"             .  
     "_em_image_recording.film_or_detector_model"  "FEI FALCON II (4k x 4k)"            .  
     "_em_image_recording.film_or_detector_model"  "FEI FALCON III (4k x 4k)"           .  
     "_em_image_recording.film_or_detector_model"  "FEI FALCON IV (4k x 4k)"            .  
     "_em_image_recording.film_or_detector_model"  "GATAN ALPINE (2.3k x 3.2k)"         .  
     "_em_image_recording.film_or_detector_model"  "GATAN MULTISCAN"                    .  
     "_em_image_recording.film_or_detector_model"  "GATAN ORIUS SC200 (2k x 2k)"        .  
     "_em_image_recording.film_or_detector_model"  "GATAN ORIUS SC600 (2.7k x 2.7k)"    .  
     "_em_image_recording.film_or_detector_model"  "GATAN ORIUS SC1000 (4k x 2.7k)"     .  
     "_em_image_recording.film_or_detector_model"  "GATAN ULTRASCAN 1000 (2k x 2k)"     .  
     "_em_image_recording.film_or_detector_model"  "GATAN ULTRASCAN 4000 (4k x 4k)"     .  
     "_em_image_recording.film_or_detector_model"  "GATAN ULTRASCAN 10000 (10k x 10k)"  .  
     "_em_image_recording.film_or_detector_model"  "GATAN K2 (4k x 4k)"                 .  
     "_em_image_recording.film_or_detector_model"  "GATAN K2 BASE (4k x 4k)"            .  
     "_em_image_recording.film_or_detector_model"  "GATAN K2 IS (4k x 4k)"              .  
     "_em_image_recording.film_or_detector_model"  "GATAN K2 QUANTUM (4k x 4k)"         .  
     "_em_image_recording.film_or_detector_model"  "GATAN K3 (6k x 4k)"                 .  
     "_em_image_recording.film_or_detector_model"  "GATAN K3 BIOCONTINUUM (6k x 4k)"    .  
     "_em_image_recording.film_or_detector_model"  "GATAN K3 BIOQUANTUM (6k x 4k)"      .  
     "_em_image_recording.film_or_detector_model"  "GATAN K2 SUMMIT (4k x 4k)"          .  
     "_em_image_recording.film_or_detector_model"  "GENERIC GATAN (2k x 2k)"            .  
     "_em_image_recording.film_or_detector_model"  "GENERIC GATAN (4k x 4k)"            .  
     "_em_image_recording.film_or_detector_model"  "GENERIC GATAN"                      .  
     "_em_image_recording.film_or_detector_model"  "PROSCAN TEM-PIV (2k x 2k)"          .  
     "_em_image_recording.film_or_detector_model"  "SIA 15C (3k x 3k)"                  .  
     "_em_image_recording.film_or_detector_model"  "TFS FALCON 4i (4k x 4k)"            .  
     "_em_image_recording.film_or_detector_model"  "TFS FALCON C (2k x 2k)"             .  
     "_em_image_recording.film_or_detector_model"  "TVIPS TEMCAM-F816 (8k x 8k)"        .  
     "_em_image_recording.film_or_detector_model"  "TVIPS TEMCAM-F415 (4k x 4k)"        .  
     "_em_image_recording.film_or_detector_model"  "TVIPS TEMCAM-F416 (4k x 4k)"        .  
     "_em_image_recording.film_or_detector_model"  "TVIPS TEMCAM-F216 (2k x 2k)"        .  
     "_em_image_recording.film_or_detector_model"  "TVIPS TEMCAM-F224 (2k x 2k)"        .  
     "_em_image_recording.film_or_detector_model"  "GENERIC TVIPS (2k x 2k)"            .  
     "_em_image_recording.film_or_detector_model"  "GENERIC TVIPS (4k x 4k)"            .  
     "_em_image_recording.film_or_detector_model"  "GENERIC TVIPS"                      .  
     "_em_image_recording.film_or_detector_model"  "GENERIC CCD (2k x 2k)"              .  
     "_em_image_recording.film_or_detector_model"  "GENERIC CCD (4k x 4k)"              .  
     "_em_image_recording.film_or_detector_model"  "GENERIC CCD"                        .  
     "_em_image_recording.film_or_detector_model"  OTHER                                .  
   #
   _item_related.related_name   "_em_detector.type"
   _item_related.function_code  replaces
   #
save_
#
save__em_image_recording.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_image_recording.id"
   _item.category_id     em_image_recording
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_image_recording.imaging_id
   _item_description.description  " This data item the id of the microscopy settings used in the imaging."
   #
   _item.name            "_em_image_recording.imaging_id"
   _item.category_id     em_image_recording
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_image_recording.imaging_id"
   _item_linked.parent_name  "_em_imaging.id"
   #
save_
#
save__em_image_recording.num_diffraction_images
   _item_description.description  "    The number of diffraction images collected."
   #
   _item.name            "_em_image_recording.num_diffraction_images"
   _item.category_id     em_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__em_image_recording.num_grids_imaged
   _item_description.description  "  Number of grids in the microscopy session"
   #
   _item.name            "_em_image_recording.num_grids_imaged"
   _item.category_id     em_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__em_image_recording.num_real_images
   _item_description.description  "    The number of micrograph images collected."
   #
   _item.name            "_em_image_recording.num_real_images"
   _item.category_id     em_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save_em_imaging_optics
   _category.description     "   Description of a few specialist optics apparatus"
   _category.id              em_imaging_optics
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_imaging_optics.id"  
     "_em_imaging_optics.imaging_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;  _em_imaging_optics.id              1
   _em_imaging_optics.imaging_id      1
   _em_imaging_optics.chr_aberration_corrector 'CEOS manufactured Cc corrector'
   _em_imaging_optics.energyfilter_lower        0
   _em_imaging_optics.energyfilter_upper        15
   _em_imaging_optics.energyfilter_name         FEI
   _em_imaging_optics.phase_plate                 ?
   _em_imaging_optics.sph_aberration_corrector    ?
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_imaging_optics
   #
save_
#
save__em_imaging_optics.chr_aberration_corrector
   _item_description.description  "  Chromatic aberration corrector information"
   #
   _item.name            "_em_imaging_optics.chr_aberration_corrector"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " CEOS manufactured Cc corrector"
   #
save_
#
save__em_imaging_optics.energyfilter_lower
   _item_description.description  "   The energy filter range lower value in electron volts (eV) set by spectrometer."
   #
   _item.name            "_em_imaging_optics.energyfilter_lower"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_units.code  electron_volts
   #
   _item_examples.case  0
   #
   _item_related.related_name   "_em_imaging.energy_window"
   _item_related.function_code  replaces
   #
save_
#
save__em_imaging_optics.energyfilter_slit_width
   _item_description.description  "   The energy filter range slit width in electron volts (eV)."
   #
   _item.name            "_em_imaging_optics.energyfilter_slit_width"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electron_volts
   #
   _item_examples.case  35
   #
   loop_
   _item_range.minimum
   _item_range.maximum
        0.0     0.0  
        0.0  1000.0  
     1000.0  1000.0  
   #
save_
#
save__em_imaging_optics.energyfilter_name
   _item_description.description  "   The type of energy filter spectrometer"
   #
   _item.name            "_em_imaging_optics.energyfilter_name"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "GIF 200"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_imaging_optics.energyfilter_name"  "CEOS CEFID"              .  
     "_em_imaging_optics.energyfilter_name"  "GIF Bioquantum"          .  
     "_em_imaging_optics.energyfilter_name"  "GIF Quantum ERS"         .  
     "_em_imaging_optics.energyfilter_name"  "GIF Quantum ER"          .  
     "_em_imaging_optics.energyfilter_name"  "GIF Quantum SE"          .  
     "_em_imaging_optics.energyfilter_name"  "GIF Quantum LS"          .  
     "_em_imaging_optics.energyfilter_name"  "GIF Tridiem 4K"          .  
     "_em_imaging_optics.energyfilter_name"  "GIF Tridiem 2K"          .  
     "_em_imaging_optics.energyfilter_name"  "GIF 2002"                .  
     "_em_imaging_optics.energyfilter_name"  "GIF 2000"                .  
     "_em_imaging_optics.energyfilter_name"  "GIF 200"                 .  
     "_em_imaging_optics.energyfilter_name"  "TFS Selectris"           .  
     "_em_imaging_optics.energyfilter_name"  "TFS Selectris X"         .  
     "_em_imaging_optics.energyfilter_name"  "In-column Omega Filter"  .  
   #
   _item_related.related_name   "_em_imaging.energy_filter"
   _item_related.function_code  replaces
   #
save_
#
save__em_imaging_optics.energyfilter_upper
   _item_description.description  "   The energy filter range upper value in electron volts (eV) set by spectrometer."
   #
   _item.name            "_em_imaging_optics.energyfilter_upper"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_units.code  electron_volts
   #
   _item_examples.case  15
   #
   _item_related.related_name   "_em_imaging.energy_window"
   _item_related.function_code  replaces
   #
save_
#
save__em_imaging_optics.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_imaging_optics.id"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_imaging_optics.imaging_id
   _item_description.description  "  Foreign key to the EM IMAGING category"
   #
   _item.name            "_em_imaging_optics.imaging_id"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_imaging_optics.imaging_id"
   _item_linked.parent_name  "_em_imaging.id"
   #
save_
#
save__em_imaging_optics.phase_plate
   _item_description.description  "  Phase plate information"
   #
   _item.name            "_em_imaging_optics.phase_plate"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " ZERNIKE PHASE PLATE"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_imaging_optics.phase_plate"  "ZERNIKE PHASE PLATE"  .  
     "_em_imaging_optics.phase_plate"  "VOLTA PHASE PLATE"    .  
     "_em_imaging_optics.phase_plate"  OTHER                  .  
   #
save_
#
save__em_imaging_optics.sph_aberration_corrector
   _item_description.description  "  Spherical aberration corrector information"
   #
   _item.name            "_em_imaging_optics.sph_aberration_corrector"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " Microscope was modified with a Cs corrector with two hexapole elements."
   #
save_
#
save__em_imaging_optics.details
   _item_description.description  "  Details on the use of the phase plate"
   #
   _item.name            "_em_imaging_optics.details"
   _item.category_id     em_imaging_optics
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  " Phase plate evolution varied between different microscopes used to collect data but positions were shifted once phase evolution progressed past 120 degrees."
   #
save_
#
save_em_final_classification
   _category.description     "   Information about the final image classification"
   _category.id              em_final_classification
   _category.mandatory_code  no
   #
   _category_key.name  "_em_final_classification.id"
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
     em_group              
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
;   _em_final_classification.id                    1
    _em_final_classification.image_processing_id   1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_final_classification
   #
save_
#
save__em_final_classification.avg_num_images_per_class
   _item_description.description  "  The average number of images per class in the final 2D/3D classification"
   #
   _item.name            "_em_final_classification.avg_num_images_per_class"
   _item.category_id     em_final_classification
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  75
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_final_classification
   #
save_
#
save__em_final_classification.details
   _item_description.description  "  Additional details about the final 2D/3D classification"
   #
   _item.name            "_em_final_classification.details"
   _item.category_id     em_final_classification
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
; The final 2D classification had a highly asymmetric distribution owing to preferred orientations
  in the prepared specimen
;

   #
save_
#
save__em_final_classification.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_final_classification.id"
   _item.category_id     em_final_classification
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_final_classification.image_processing_id
   _item_description.description  "  Foreign key to the EM_IMAGE_PROCESSING category"
   #
   _item.name            "_em_final_classification.image_processing_id"
   _item.category_id     em_final_classification
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_final_classification.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_final_classification.num_classes
   _item_description.description  "  The number of classes used in the final 2D/3D classification"
   #
   _item.name            "_em_final_classification.num_classes"
   _item.category_id     em_final_classification
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__em_final_classification.type
   _item_description.description  "  Space (2D/3D) for the classification."
   #
   _item.name            "_em_final_classification.type"
   _item.category_id     em_final_classification
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     2D  
     3D  
   #
save_
#
save_em_start_model
   _category.description     
;   The startup model employed to begin refinement of the parameters for
    a 3DEM reconstruction
;

   _category.id              em_start_model
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_start_model.id"  
     "_em_start_model.image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group       
     emdb_extension_group  
     em_group              
   #
   _category_examples.detail  " Example 1  -- based on PDB 3IYD"
   _category_examples.case    
;   _em_start_model.id                     1
    _em_start_model.image_processing_id    1
    _em_start_model.type                  "PDB ENTRY"
    _em_start_model.emdb_id                ?
    _em_start_model.pdb_id                 3DXJ
    _em_start_model.insilico_model          ?
    _em_start_model.other                   ?
    _em_start_model.orthogonal_tilt_angle1   ?
    _em_start_model.orthogonal_tilt_angle2   ?
    _em_start_model.orthogonal_tilt_num_images  ?
    _em_start_model.random_conical_tilt_angle   ?
    _em_start_model.random_conical_tilt_num_images  ?
    _em_start_model.details           'a map created from PDB entry 3DXJ was gaussian blurred to 60 Angstroms'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_start_model
   #
save_
#
save__em_start_model.details
   _item_description.description  "  Any additional details about generating the startup model"
   #
   _item.name            "_em_start_model.details"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_start_model.emdb_id
   _item_description.description  "  EMDB id of the map used as the startup model"
   #
   _item.name            "_em_start_model.emdb_id"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  emd_id
   #
   _item_examples.case  EMD-12345
   #
save_
#
save__em_start_model.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_start_model.id"
   _item.category_id     em_start_model
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_start_model.image_processing_id
   _item_description.description  "  Foreign key to the EM_IMAGE_PROCESSING category"
   #
   _item.name            "_em_start_model.image_processing_id"
   _item.category_id     em_start_model
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_start_model.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_start_model.insilico_model
   _item_description.description  '  Description of the "in silico" model used to generate the startup model'
   #
   _item.name            "_em_start_model.insilico_model"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_start_model.orthogonal_tilt_angle1
   _item_description.description  "  Tilt angle for the 1st image set of the orthogonal tilt pairs"
   #
   _item.name            "_em_start_model.orthogonal_tilt_angle1"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  -45
   #
   _item_range.minimum  -180.0
   _item_range.maximum  180.0
   #
save_
#
save__em_start_model.orthogonal_tilt_angle2
   _item_description.description  "  Tilt angle for the 2nd image set of the orthogonal tilt pairs"
   #
   _item.name            "_em_start_model.orthogonal_tilt_angle2"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  45
   #
   _item_range.minimum  -180.0
   _item_range.maximum  180.0
   #
save_
#
save__em_start_model.orthogonal_tilt_num_images
   _item_description.description  "  number of images used to generate the orthogonal tilt startup model"
   #
   _item.name            "_em_start_model.orthogonal_tilt_num_images"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  40
   #
save_
#
save__em_start_model.other
   _item_description.description  "  Description of other method/source used to generate the startup model"
   #
   _item.name            "_em_start_model.other"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_start_model.pdb_id
   _item_description.description  "  PDB id of the model coordinates used to generate the startup model"
   #
   _item.name            "_em_start_model.pdb_id"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  pdb_id
   #
save_
#
save__em_start_model.random_conical_tilt_angle
   _item_description.description  "  Angular difference between the conical tilt images used to generate the startup model"
   #
   _item.name            "_em_start_model.random_conical_tilt_angle"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  60
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0    0.0  
       0.0  180.0  
     180.0  180.0  
   #
save_
#
save__em_start_model.random_conical_tilt_num_images
   _item_description.description  "  number of images used to generate the random conical tilt startup model"
   #
   _item.name            "_em_start_model.random_conical_tilt_num_images"
   _item.category_id     em_start_model
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  40
   #
save_
#
save__em_start_model.type
   _item_description.description  " Type of startup model (map density) used to initiate the reconstruction"
   #
   _item.name            "_em_start_model.type"
   _item.category_id     em_start_model
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "RANDOM CONICAL TILT"  
     "ORTHOGONAL TILT"  
     "EMDB MAP"  
     "PDB ENTRY"  
     "INSILICO MODEL"  
     NONE  
     OTHER  
   #
save_
#
save_em_software
   _category.description     
;
Description of the software that was used for data collection, data processing,
data analysis, structure calculations and refinement. The description should
include the name of the software, the author of the software and the version used.
;

   _category.id              em_software
   _category.mandatory_code  no
   #
   _category_key.name  "_em_software.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;
   loop_
   _em_software.id
   _em_software.name
   _em_software.version
   _em_software.category
   _em_software.details
   1 Leginon 1.3  'IMAGE ACQUISITION'  .
   2 X3D      .    'PARTICLE SELECTION' .
   3 bsoft   1.1  'BACKGROUND MASKING' .
   4 EM2DR2  3.2   RECONSTRUCTION 'em3dr2 -low 20'
   5 erandom  .     'EULER ASSIGNMENT' .
   6 bctf     .     'CTF CORRECTION'  .
   7 chimera 1.6   'MODEL FITTING' .
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_software
   #
save_
#
save__em_software.category
   _item_description.description  "  The purpose of the software."
   #
   _item.name            "_em_software.category"
   _item.category_id     em_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "IMAGE ACQUISITION"  
     "PARTICLE SELECTION"  
     "VOLUME SELECTION"  
     CLASSIFICATION  
     MASKING  
     RECONSTRUCTION  
     "INITIAL EULER ASSIGNMENT"  
     "FINAL EULER ASSIGNMENT"  
     "CTF CORRECTION"  
     "LAYERLINE INDEXING"  
     "DIFFRACTION INDEXING"  
     "MODEL FITTING"  
     "MODEL REFINEMENT"  
     "SERIES ALIGNMENT"  
     "MOLECULAR REPLACEMENT"  
     "LATTICE DISTORTION CORRECTION"  
     "SYMMETRY DETERMINATION"  
     "CRYSTALLOGRAPHY MERGING"  
     "EWALD SPHERE CORRECTION"  
     OTHER  
   #
save_
#
save__em_software.details
   _item_description.description  "   Details about the software used."
   #
   _item.name            "_em_software.details"
   _item.category_id     em_software
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "  EMAN2 e2boxer.py was used to automatically select particle images."
   #
save_
#
save__em_software.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_software.id"
   _item.category_id     em_software
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_software.image_processing_id
   _item_description.description  "   pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category."
   #
   _item.name            "_em_software.image_processing_id"
   _item.category_id     em_software
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_software.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_software.fitting_id
   _item_description.description  "   pointer to _em_3d_fitting.id in the EM_3D_FITTING category."
   #
   _item.name            "_em_software.fitting_id"
   _item.category_id     em_software
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_software.fitting_id"
   _item_linked.parent_name  "_em_3d_fitting.id"
   #
save_
#
save__em_software.imaging_id
   _item_description.description  "   pointer to _em_imaging.id in the EM_IMAGING category."
   #
   _item.name            "_em_software.imaging_id"
   _item.category_id     em_software
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_software.imaging_id"
   _item_linked.parent_name  "_em_imaging.id"
   #
save_
#
save__em_software.name
   _item_description.description  
; The name of the software package used, e.g., RELION.  Depositors are strongly
   encouraged to provide a value in this field.
;

   #
   _item.name            "_em_software.name"
   _item.category_id     em_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     EMAN          
     Imagic        
     Spider        
     Bsoft         
     UCSF-Chimera  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_software.name"  3dmod                           .  
     "_em_software.name"  ADP_EM                          .  
     "_em_software.name"  AIMLESS                         .  
     "_em_software.name"  Amber                           .  
     "_em_software.name"  AmiraFPM                        .  
     "_em_software.name"  Appion                          .  
     "_em_software.name"  AreTomo                         .  
     "_em_software.name"  ARP/wARP                        .  
     "_em_software.name"  ASTRA-TOOLBOX                   .  
     "_em_software.name"  Auto3DEM                        .  
     "_em_software.name"  AV3                             .  
     "_em_software.name"  Buccaneer                       .  
     "_em_software.name"  BUSTER                          .  
     "_em_software.name"  Bsoft                           .  
     "_em_software.name"  Build_Fspace                    .  
     "_em_software.name"  "CCP4 package"                  .  
     "_em_software.name"  cisTEM                          .  
     "_em_software.name"  CNS                             .  
     "_em_software.name"  "Confidence Maps"               .  
     "_em_software.name"  Coot                            .  
     "_em_software.name"  Cow                             .  
     "_em_software.name"  crYOLO                          .  
     "_em_software.name"  cryoDRGN                        .  
     "_em_software.name"  cryoDRGN2                       .  
     "_em_software.name"  CryoSMART                       .  
     "_em_software.name"  cryoSPARC                       .  
     "_em_software.name"  CrystFEL                        .  
     "_em_software.name"  CTFFIND                         .  
     "_em_software.name"  ctfit                           .  
     "_em_software.name"  CTFPHASEFLIP                    .  
     "_em_software.name"  CTFTILT                         .  
     "_em_software.name"  DataSMART                       .  
     "_em_software.name"  DE-IM                           .  
     "_em_software.name"  DeepEMhancer                    .  
     "_em_software.name"  DIALS                           .  
     "_em_software.name"  DigitalMicrograph               .  
     "_em_software.name"  DireX                           .  
     "_em_software.name"  DockEM                          .  
     "_em_software.name"  "DoG Picker"                    .  
     "_em_software.name"  Dynamo                          .  
     "_em_software.name"  emClarity                       .  
     "_em_software.name"  EM-Menu                         .  
     "_em_software.name"  EM-Tools                        .  
     "_em_software.name"  EM3DR                           .  
     "_em_software.name"  EMAN                            .  
     "_em_software.name"  EMAN2                           .  
     "_em_software.name"  EMIRA                           .  
     "_em_software.name"  EMPFT                           .  
     "_em_software.name"  EMfit                           .  
     "_em_software.name"  EMReady                         .  
     "_em_software.name"  EPU                             .  
     "_em_software.name"  EPU-D                           .  
     "_em_software.name"  ERRASER                         .  
     "_em_software.name"  eTasED                          .  
     "_em_software.name"  ETHAN                           .  
     "_em_software.name"  eTomo                           .  
     "_em_software.name"  "FEI tomography"                .  
     "_em_software.name"  FindEM                          .  
     "_em_software.name"  FitCTF2                         .  
     "_em_software.name"  Flex-EM                         .  
     "_em_software.name"  FOCUS                           .  
     "_em_software.name"  FREALIGN                        .  
     "_em_software.name"  FREALIX                         .  
     "_em_software.name"  Gautomatch                      .  
     "_em_software.name"  Gctf                            .  
     "_em_software.name"  GisSPA                          .  
     "_em_software.name"  Gorgon                          .  
     "_em_software.name"  HADDOCK                         .  
     "_em_software.name"  HARUSPEX                        .  
     "_em_software.name"  hsearch_lorentz                 .  
     "_em_software.name"  I3                              .  
     "_em_software.name"  I-TASSER                        .  
     "_em_software.name"  ICON                            .  
     "_em_software.name"  IHRSR                           .  
     "_em_software.name"  IMAGIC                          .  
     "_em_software.name"  IMIRS                           .  
     "_em_software.name"  IMOD                            .  
     "_em_software.name"  iMODFIT                         .  
     "_em_software.name"  IMP                             .  
     "_em_software.name"  IPET                            .  
     "_em_software.name"  IPLT                            .  
     "_em_software.name"  ISOLDE                          .  
     "_em_software.name"  J3DR                            .  
     "_em_software.name"  JADAS                           .  
     "_em_software.name"  JALIGN                          .  
     "_em_software.name"  jspr                            .  
     "_em_software.name"  JSUBTOMO                        .  
     "_em_software.name"  LAFTER                          .  
     "_em_software.name"  LIBG                            .  
     "_em_software.name"  Latitude                        .  
     "_em_software.name"  Leginon                         .  
     "_em_software.name"  M                               .  
     "_em_software.name"  MATLAB                          .  
     "_em_software.name"  MDFF                            .  
     "_em_software.name"  MemBrain                        .  
     "_em_software.name"  ModelAngelo                     .  
     "_em_software.name"  MODELLER                        .  
     "_em_software.name"  MOLREP                          .  
     "_em_software.name"  MPSA                            .  
     "_em_software.name"  "MRC IMAGE PROCESSING PACKAGE"  .  
     "_em_software.name"  MotionCorr2                     .  
     "_em_software.name"  NAMD                            .  
     "_em_software.name"  NOVACTF                         .  
     "_em_software.name"  novaSTA                         .  
     "_em_software.name"  O                               .  
     "_em_software.name"  PACEtomo                        .  
     "_em_software.name"  "Panta Rhei"                    .  
     "_em_software.name"  Pathwalking                     .  
     "_em_software.name"  PEET                            .  
     "_em_software.name"  PHENIX                          .  
     "_em_software.name"  POINTLESS                       .  
     "_em_software.name"  PowerFit                        .  
     "_em_software.name"  PRIISM/IVE                      .  
     "_em_software.name"  PRIME                           .  
     "_em_software.name"  PROTOMO                         .  
     "_em_software.name"  PyMOL                           .  
     "_em_software.name"  PyTo                            .  
     "_em_software.name"  PyTom                           .  
     "_em_software.name"  RAPTOR                          .  
     "_em_software.name"  Refine_Fspace                   .  
     "_em_software.name"  REFMAC                          .  
     "_em_software.name"  ResMap                          .  
     "_em_software.name"  RELION                          .  
     "_em_software.name"  RSRef                           .  
     "_em_software.name"  RobEM                           .  
     "_em_software.name"  Rosetta                         .  
     "_em_software.name"  RosettaEM                       .  
     "_em_software.name"  Ruby-Helix                      .  
     "_em_software.name"  Scipion                         .  
     "_em_software.name"  Sculptor                        .  
     "_em_software.name"  Servalcat                       .  
     "_em_software.name"  SerialEM                        .  
     "_em_software.name"  SHELXD                          .  
     "_em_software.name"  Signature                       .  
     "_em_software.name"  SIMPLE                          .  
     "_em_software.name"  Situs                           .  
     "_em_software.name"  SmartScope                      .  
     "_em_software.name"  SPARX                           .  
     "_em_software.name"  SPHIRE                          .  
     "_em_software.name"  SPIDER                          .  
     "_em_software.name"  SPRING                          .  
     "_em_software.name"  subTOM                          .  
     "_em_software.name"  STOPGAP                         .  
     "_em_software.name"  SUPER                           .  
     "_em_software.name"  "Super-sampling SART"           .  
     "_em_software.name"  TEMPy                           .  
     "_em_software.name"  TOM                             .  
     "_em_software.name"  "TOM Toolbox"                   .  
     "_em_software.name"  TOMO3D                          .  
     "_em_software.name"  TOMOCTF                         .  
     "_em_software.name"  TomoAlign                       .  
     "_em_software.name"  TOMOMAN                         .  
     "_em_software.name"  Topaz                           .  
     "_em_software.name"  "UCSF Chimera"                  .  
     "_em_software.name"  "UCSF ChimeraX"                 .  
     "_em_software.name"  "UCSF Tomography"               .  
     "_em_software.name"  UCSFImage                       .  
     "_em_software.name"  UCSFImage4                      .  
     "_em_software.name"  URO                             .  
     "_em_software.name"  Velox                           .  
     "_em_software.name"  VMD                             .  
     "_em_software.name"  Warp                            .  
     "_em_software.name"  X-PLOR                          .  
     "_em_software.name"  X3D                             .  
     "_em_software.name"  Xmipp                           .  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_em_2d_projection_selection.software_name"  replaces  
     "_em_3d_reconstruction.software"             replaces  
     "_em_3d_fitting.software_name"               replaces  
   #
save_
#
save__em_software.version
   _item_description.description  "   The version of the software."
   #
   _item.name            "_em_software.version"
   _item.category_id     em_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     9.03  
      2.1  
   #
save_
#
save__em_software.reference_DOI
   _item_description.description  
;              Document Object Identifier used by doi.org to uniquely
               identify software being used.
;

   #
   _item.name            "_em_software.reference_DOI"
   _item.category_id     em_software
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  10.2345/S1384107697000225
   #
save_
#
save_em_euler_angle_assignment
   _category.description     "   Category to describe the euler angle assignement"
   _category.id              em_euler_angle_assignment
   _category.mandatory_code  no
   #
   _category_key.name  "_em_euler_angle_assignment.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
;   _em_euler_angle_assignment.id                   1
    _em_euler_angle_assignment.image_processing_id  1
    _em_euler_angle_assignment.order                FINAL
    _em_euler_angle_assignment.type                 'COMMON LINE'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_euler_angle_assignment
   #
save_
#
save__em_euler_angle_assignment.details
   _item_description.description  "  Any additional details about euler angle assignment"
   #
   _item.name            "_em_euler_angle_assignment.details"
   _item.category_id     em_euler_angle_assignment
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_euler_angle_assignment.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_euler_angle_assignment.id"
   _item.category_id     em_euler_angle_assignment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_euler_angle_assignment.image_processing_id
   _item_description.description  "  Foreign key to the EM_IMAGE_PROCESSING category"
   #
   _item.name            "_em_euler_angle_assignment.image_processing_id"
   _item.category_id     em_euler_angle_assignment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_euler_angle_assignment.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_euler_angle_assignment.order
   _item_description.description  "  Stage of the reconstruction in which the angle assignments were made."
   #
   _item.name            "_em_euler_angle_assignment.order"
   _item.category_id     em_euler_angle_assignment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     INITIAL  
     FINAL    
   #
save_
#
save__em_euler_angle_assignment.proj_matching_angular_sampling
   _item_description.description  "  Angular sampling of projection matching"
   #
   _item.name            "_em_euler_angle_assignment.proj_matching_angular_sampling"
   _item.category_id     em_euler_angle_assignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  1.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_em_euler_angle_assignment.proj_matching_angular_sampling"
   _pdbx_item_range.minimum  0
   _pdbx_item_range.maximum  10
   #
save_
#
save__em_euler_angle_assignment.proj_matching_merit_function
   _item_description.description  "  Overall figure of merit for projection matching"
   #
   _item.name            "_em_euler_angle_assignment.proj_matching_merit_function"
   _item.category_id     em_euler_angle_assignment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Correlation coeficient (CC)"
   #
save_
#
save__em_euler_angle_assignment.proj_matching_num_projections
   _item_description.description  "  Number of reference projections used for euler angle assignment"
   #
   _item.name            "_em_euler_angle_assignment.proj_matching_num_projections"
   _item.category_id     em_euler_angle_assignment
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__em_euler_angle_assignment.type
   _item_description.description  "  The procedure used to assigned euler angles."
   #
   _item.name            "_em_euler_angle_assignment.type"
   _item.category_id     em_euler_angle_assignment
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "PROJECTION MATCHING"  
     "COMMON LINE"  
     "ANGULAR RECONSTITUTION"  
     "COMMON LINE"  
     "RANDOM ASSIGNMENT"  
     "NOT APPLICABLE"  
     "MAXIMUM LIKELIHOOD"  
     OTHER  
   #
save_
#
save_em_ctf_correction
   _category.description     "   Description of the Contrast Transfer Function (CTF) correction"
   _category.id              em_ctf_correction
   _category.mandatory_code  no
   #
   _category_key.name  "_em_ctf_correction.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
;
     Example 1
;

   _category_examples.case    
;
    _em_ctf_correction.id                                1
    _em_ctf_correction.em_image_processing_id            1
    _em_ctf_correction.type                              'PHASE FLIPPING ONLY'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_ctf_correction
   #
save_
#
save__em_ctf_correction.amplitude_correction
   _item_description.description  "  Yes if CTF amplitude correction was performed"
   #
   _item.name            "_em_ctf_correction.amplitude_correction"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_ctf_correction.amplitude_correction"
   #
save_
#
save__em_ctf_correction.amplitude_correction_factor
   _item_description.description  "  Amplitude correction factor used in CTF correction"
   #
   _item.name            "_em_ctf_correction.amplitude_correction_factor"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_ctf_correction.amplitude_correction_factor"
   #
save_
#
save__em_ctf_correction.amplitude_correction_space
   _item_description.description  "  CTF amplitude correction space"
   #
   _item.name            "_em_ctf_correction.amplitude_correction_space"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     REAL        
     RECIPROCAL  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_ctf_correction.amplitude_correction_space"
   #
save_
#
save__em_ctf_correction.correction_operation
   _item_description.description  "  CTF correction operation"
   #
   _item.name            "_em_ctf_correction.correction_operation"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     MULTIPLICATION  
     DIVISION        
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_ctf_correction.correction_operation"
   #
save_
#
save__em_ctf_correction.details
   _item_description.description  "  Any additional details about CTF correction"
   #
   _item.name            "_em_ctf_correction.details"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " CTF amplitude correction was performed following 3D reconstruction"
   #
   _item_related.related_name   "_em_3d_reconstruction.ctf_correction_method"
   _item_related.function_code  replaces
   #
save_
#
save__em_ctf_correction.em_image_processing_id
   _item_description.description  "  Foreign key to the EM_IMAGE_PROCESSING category"
   #
   _item.name            "_em_ctf_correction.em_image_processing_id"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_ctf_correction.em_image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_ctf_correction.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_ctf_correction.id"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_ctf_correction.phase_reversal
   _item_description.description  "  Yes if Phase reversal (flipping) was performed"
   #
   _item.name            "_em_ctf_correction.phase_reversal"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_ctf_correction.phase_reversal"
   #
save_
#
save__em_ctf_correction.phase_reversal_anisotropic
   _item_description.description  "  Yes if Anisotropic phase reversal (flipping) was performed"
   #
   _item.name            "_em_ctf_correction.phase_reversal_anisotropic"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_ctf_correction.phase_reversal_anisotropic"
   #
save_
#
save__em_ctf_correction.phase_reversal_correction_space
   _item_description.description  "  CTF phase reversal correction space"
   #
   _item.name            "_em_ctf_correction.phase_reversal_correction_space"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     REAL        
     RECIPROCAL  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_ctf_correction.phase_reversal_correction_space"
   #
save_
#
save__em_ctf_correction.type
   _item_description.description  "  Type of CTF correction applied"
   #
   _item.name            "_em_ctf_correction.type"
   _item.category_id     em_ctf_correction
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_ctf_correction.type"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_em_ctf_correction.type"  "PHASE FLIPPING ONLY"                      .  
     "_em_ctf_correction.type"  "PHASE FLIPPING AND AMPLITUDE CORRECTION"  .  
     "_em_ctf_correction.type"  NONE                                       .  
   #
save_
#
save_em_volume_selection
   _category.description     "   Volume selection in image processing"
   _category.id              em_volume_selection
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_volume_selection.id"  
     "_em_volume_selection.image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
    _em_volume_selection.id                         1
    _em_volume_selection.image_processing_id        1
    _em_volume_selection.num_volumes_extracted      5267
    _em_volume_selection.method                    'INTERACTIVE'
    _em_volume_selection.details                   .
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_volume_selection
   #
save_
#
save__em_volume_selection.details
   _item_description.description  "    Any additional details used for selecting volumes."
   #
   _item.name            "_em_volume_selection.details"
   _item.category_id     em_volume_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "negative monitor contrast facilitated volume picking"
   #
save_
#
save__em_volume_selection.id
   _item_description.description  
;  PRIMARY KEY
;

   #
   _item.name            "_em_volume_selection.id"
   _item.category_id     em_volume_selection
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_volume_selection.image_processing_id
   _item_description.description  
;  The value of _em_volume_selection.image_processing_id points to
   the EM_IMAGE_PROCESSING category.
;

   #
   _item.name            "_em_volume_selection.image_processing_id"
   _item.category_id     em_volume_selection
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_volume_selection.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_volume_selection.method
   _item_description.description  "    The method used for selecting volumes."
   #
   _item.name            "_em_volume_selection.method"
   _item.category_id     em_volume_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "volumes picked interactively"
   #
save_
#
save__em_volume_selection.num_tomograms
   _item_description.description  "    The number of tomograms used in the extraction/selection"
   #
   _item.name            "_em_volume_selection.num_tomograms"
   _item.category_id     em_volume_selection
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  20
   #
save_
#
save__em_volume_selection.num_volumes_extracted
   _item_description.description  "    The number of volumes selected from the projection set of images."
   #
   _item.name            "_em_volume_selection.num_volumes_extracted"
   _item.category_id     em_volume_selection
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  840
   #
save_
#
save__em_volume_selection.reference_model
   _item_description.description  "  Description of reference model used for volume selection"
   #
   _item.name            "_em_volume_selection.reference_model"
   _item.category_id     em_volume_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_em_3d_crystal_entity
   _category.description     
;          Data items in the EM_SYMMETRY_3DX category record
           3D crystal symmetry parameters utilized in 3DEM reconstruction averaging.
;

   _category.id              em_3d_crystal_entity
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_3d_crystal_entity.id"  
     "_em_3d_crystal_entity.image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_3d_crystal_entity
   #
save_
#
save__em_3d_crystal_entity.angle_alpha
   _item_description.description  "   Unit-cell angle alpha in degrees."
   #
   _item.name            "_em_3d_crystal_entity.angle_alpha"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_default.value  90.0
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  120.0
   #
save_
#
save__em_3d_crystal_entity.angle_beta
   _item_description.description  "   Unit-cell angle beta in degrees."
   #
   _item.name            "_em_3d_crystal_entity.angle_beta"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_default.value  90.0
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  120.0
   #
save_
#
save__em_3d_crystal_entity.angle_gamma
   _item_description.description  "      Unit-cell angle gamma in degrees."
   #
   _item.name            "_em_3d_crystal_entity.angle_gamma"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_default.value  90.0
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  120.0
   #
save_
#
save__em_3d_crystal_entity.image_processing_id
   _item_description.description  "   pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category."
   #
   _item.name            "_em_3d_crystal_entity.image_processing_id"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_3d_crystal_entity.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_3d_crystal_entity.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_3d_crystal_entity.id"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_3d_crystal_entity.length_a
   _item_description.description  "      Unit-cell length a in angstroms."
   #
   _item.name            "_em_3d_crystal_entity.length_a"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__em_3d_crystal_entity.length_b
   _item_description.description  "      Unit-cell length b in angstroms."
   #
   _item.name            "_em_3d_crystal_entity.length_b"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__em_3d_crystal_entity.length_c
   _item_description.description  "      Unit-cell length c in angstroms."
   #
   _item.name            "_em_3d_crystal_entity.length_c"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__em_3d_crystal_entity.space_group_name
   _item_description.description  "     Space group name."
   #
   _item.name            "_em_3d_crystal_entity.space_group_name"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "P 1"  
     "P 21 21 2"  
     "I 4"  
     "H 3"  
   #
save_
#
save__em_3d_crystal_entity.space_group_num
   _item_description.description  "   Space group number."
   #
   _item.name            "_em_3d_crystal_entity.space_group_num"
   _item.category_id     em_3d_crystal_entity
   _item.mandatory_code  yes
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     230  230  
       1  230  
       1    1  
   #
   _item_type.code  int
   #
   _item_examples.case  22
   #
save_
#
save_em_2d_crystal_entity
   _category.description     
;          Data items in the EM_SYMMETRY_2DX category record
           2D crystal symmetry parameters utilized in a 3DEM reconstruction.
;

   _category.id              em_2d_crystal_entity
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_2d_crystal_entity.id"  
     "_em_2d_crystal_entity.image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_2d_crystal_entity
   #
save_
#
save__em_2d_crystal_entity.angle_gamma
   _item_description.description  "      Unit-cell angle gamma in degrees."
   #
   _item.name            "_em_2d_crystal_entity.angle_gamma"
   _item.category_id     em_2d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_default.value  90.0
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__em_2d_crystal_entity.c_sampling_length
   _item_description.description  "   Length used to sample the reciprocal lattice lines in the c-direction."
   #
   _item.name            "_em_2d_crystal_entity.c_sampling_length"
   _item.category_id     em_2d_crystal_entity
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_em_2d_crystal_entity.c_sampling_length"
   _pdbx_item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__em_2d_crystal_entity.image_processing_id
   _item_description.description  "   pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category."
   #
   _item.name            "_em_2d_crystal_entity.image_processing_id"
   _item.category_id     em_2d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_2d_crystal_entity.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_2d_crystal_entity.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_2d_crystal_entity.id"
   _item.category_id     em_2d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_2d_crystal_entity.entity_assembly_id
   _item_description.description  "   Corresponding key in _em_entity_assembly category."
   #
   _item.name            "_em_2d_crystal_entity.entity_assembly_id"
   _item.category_id     em_2d_crystal_entity
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_em_2d_crystal_entity.entity_assembly_id"
   #
save_
#
save__em_2d_crystal_entity.length_a
   _item_description.description  "      Unit-cell length a in angstroms."
   #
   _item.name            "_em_2d_crystal_entity.length_a"
   _item.category_id     em_2d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__em_2d_crystal_entity.length_b
   _item_description.description  "      Unit-cell length b in angstroms."
   #
   _item.name            "_em_2d_crystal_entity.length_b"
   _item.category_id     em_2d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__em_2d_crystal_entity.length_c
   _item_description.description  "      Thickness of 2D crystal"
   #
   _item.name            "_em_2d_crystal_entity.length_c"
   _item.category_id     em_2d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__em_2d_crystal_entity.space_group_name_H-M
   _item_description.description  
;     There are 17 plane groups classified as oblique, rectangular, square, and hexagonal.
      To describe the symmetry of 2D crystals of biological molecules,
      plane groups are expanded to equivalent noncentrosymmetric space groups.
      The 2D crystal plane corresponds to the 'ab' plane of the space group.

      Enumerated space group descriptions include the plane group number in parentheses,
      the H-M plane group symbol, and the plane group class.
;

   #
   _item.name            "_em_2d_crystal_entity.space_group_name_H-M"
   _item.category_id     em_2d_crystal_entity
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "P 1"        "(1) p1,   oblique"  
     "P 2"        "(2) p2,   oblique"  
     "P 1 2"      "(3) pm,   rectangular"  
     "P 1 21"     "(4) pg,   rectangular"  
     "C 1 2"      "(5) cm,   rectangular"  
     "P 2 2 2"    "(6) 2mm,  rectangular"  
     "P 2 2 21"   "(7) p2mg, rectangular"  
     "P 2 21 21"  "(8) p2gg, rectangular"  
     "C 2 2 2"    "(9) c2mm, rectangular"  
     "P 4"        "(10) p4,   square"  
     "P 4 2 2"    "(11) p4mm, square"  
     "P 4 21 2"   "(12) p4gm, square"  
     "P 3"        "(13) p3,   hexagonal"  
     "P 3 1 2"    "(14) p3m1, hexagonal"  
     "P 3 2 1"    "(15) p31m, hexagonal"  
     "P 6"        "(16) p6,   hexagonal"  
     "P 6 2 2"    "(17) p6mm, hexagonal"  
   #
save_
#
save_em_image_processing
   _category.description     
;  Data items in the EM_IMAGE_PROCESSING category
   record details of the EM image processing procedure.
;

   _category.id              em_image_processing
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_image_processing.image_recording_id"  
     "_em_image_processing.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
;   _em_image_processing.id                  1
    _em_image_processing.image_recording_id  1
    _em_image_processing.details             'The selected images were high-pass filtered and normalized'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_image_processing
   #
save_
#
save__em_image_processing.details
   _item_description.description  "    Method details."
   #
   _item.name            "_em_image_processing.details"
   _item.category_id     em_image_processing
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " The selected images were high-pass filtered and normalized"
   #
save_
#
save__em_image_processing.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_image_processing.id"
   _item.category_id     em_image_processing
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_image_processing.image_recording_id
   _item_description.description  "  Foreign key to the EM_IMAGE_RECORDING"
   #
   _item.name            "_em_image_processing.image_recording_id"
   _item.category_id     em_image_processing
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_image_processing.image_recording_id"
   _item_linked.parent_name  "_em_image_recording.id"
   #
save_
#
save_em_particle_selection
   _category.description     
;   Data items in this category
    record details of images from scanned micrographs and the
    number of particles selected from a scanned set of micrographs.
;

   _category.id              em_particle_selection
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_particle_selection.id"  
     "_em_particle_selection.image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
    _em_particle_selection.id                           1
    _em_particle_selection.image_processing_id          1
    _em_particle_selection.num_particles_selected       5267
    _em_particle_selection.method                       'INTERACTIVE'
    _em_particle_selection.details                      .
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_particle_selection
   #
save_
#
save__em_particle_selection.details
   _item_description.description  
; Additional detail such as description of filters used, if selection was
manual or automated, and/or template details.
;

   #
   _item.name            "_em_particle_selection.details"
   _item.category_id     em_particle_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "negative monitor contrast facilitated particle picking"
   #
save_
#
save__em_particle_selection.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_particle_selection.id"
   _item.category_id     em_particle_selection
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_particle_selection.image_processing_id
   _item_description.description  
;  The value of _em_particle_selection.image_processing_id points to
   the EM_IMAGE_PROCESSING category.
;

   #
   _item.name            "_em_particle_selection.image_processing_id"
   _item.category_id     em_particle_selection
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_particle_selection.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save__em_particle_selection.method
   _item_description.description  "    The method used for selecting particles"
   #
   _item.name            "_em_particle_selection.method"
   _item.category_id     em_particle_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "particles picked interactively from monitor"
   #
   _item_related.related_name   "_em_2d_projection_selection.method"
   _item_related.function_code  replaces
   #
save_
#
save__em_particle_selection.num_particles_selected
   _item_description.description  "    The number of particles selected from the projection set of images."
   #
   _item.name            "_em_particle_selection.num_particles_selected"
   _item.category_id     em_particle_selection
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  840
   #
   _item_related.related_name   "_em_2d_projection_selection.num_particles"
   _item_related.function_code  replaces
   #
save_
#
save__em_particle_selection.reference_model
   _item_description.description  "  Description of reference model used for particle selection"
   #
   _item.name            "_em_particle_selection.reference_model"
   _item.category_id     em_particle_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_em_map
   _category.description     
;   Data items in the EMD_MAP category record parameters of the CCP4 binary-format map file header
    (see ftp://ftp.wwpdb.org/pub/emdb/doc/map_format/EMDB_mapFormat_v1.0.pdf),
    parameters derived from the map header, pixel size, contour level, and annotation details from the depositor.
    The map is a three-dimensional array of data-values of the same data-type.
    Important parameters are data-type and  array size in three dimensions
    (i.e. the number of columns, rows and sections).
    Columns are the fastest changing, followed by rows and sections.
;

   _category.id              em_map
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_map.id"  
     "_em_map.entry_id"  
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "Example 1 - based on map entry EMD-5001"
   _category_examples.case    
;   _em_map.id                    1
    _em_map.entry_id               1ABC
    _em_map.annotation_details    'D7 structure of Groel at 4.2 Angstrom resolution'
    _em_map.format                CCP4
    _em_map.size_kb               32002
    _em_map.axis_order_fast       X
    _em_map.axis_order_medium     Y
    _em_map.axis_order_slow       Z
    _em_map.cell_alpha            90.0
    _em_map.cell_beta             90.0
    _em_map.cell_gamma            90.0
    _em_map.cell_a                212.0
    _em_map.cell_b                212.0
    _em_map.cell_c                212.0
    _em_map.data_type             'Image stored as Reals'
    _em_map.dimensions_col        200
    _em_map.dimensions_row        200
    _em_map.dimensions_sec        200
    _em_map.origin_col            -100
    _em_map.origin_row            -100
    _em_map.origin_sec            -100
    _em_map.pixel_spacing_x       1.06
    _em_map.pixel_spacing_y       1.06
    _em_map.pixel_spacing_z       1.06
    _em_map.symmetry_space_group  1
    _em_map.spacing_x             200
    _em_map.spacing_y             200
    _em_map.spacing_z             200
    _em_map.statistics_minimum    -0.965912
    _em_map.statistics_maximum    2.42436
    _em_map.statistics_average    0.0668982
    _em_map.statistics_std        0.23771
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_map
   #
save_
#
save__em_map.annotation_details
   _item_description.description  "   map annotation details"
   #
   _item.name            "_em_map.annotation_details"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.annotation_details"
   #
save_
#
save__em_map.axis_order_fast
   _item_description.description  
;    The map axis that corresponds to Columns.
     (CCP4 HEADER WORD 17 MAPC 1=x, 2=y, 3=z)
;

   #
   _item.name            "_em_map.axis_order_fast"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     X  
     Y  
     Z  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.axis_order_fast"
   #
save_
#
save__em_map.axis_order_medium
   _item_description.description  
;    The map axis that corresponds to Rows.
     (CCP4 map header word 18 MAPR 1=x, 2=y, 3=z)
;

   #
   _item.name            "_em_map.axis_order_medium"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     X  
     Y  
     Z  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.axis_order_medium"
   #
save_
#
save__em_map.axis_order_slow
   _item_description.description  
;    The map axis that corresponds to Sections.
     (CCP4 map header word 19 MAPS 1=x, 2=y, 3=z)
;

   #
   _item.name            "_em_map.axis_order_slow"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     X  
     Y  
     Z  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.axis_order_slow"
   #
save_
#
save__em_map.cell_a
   _item_description.description  
;     Map unit cell length parameter a.
      (CCP4 map header word 11)
;

   #
   _item.name            "_em_map.cell_a"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.cell_a"
   #
save_
#
save__em_map.cell_b
   _item_description.description  
;     Map unit cell length parameter b.
      (CCP4 map header word 12)
;

   #
   _item.name            "_em_map.cell_b"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.cell_b"
   #
save_
#
save__em_map.cell_c
   _item_description.description  
;     Map unit cell length parameter c.
      (CCP4 map header word 13)
;

   #
   _item.name            "_em_map.cell_c"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.cell_c"
   #
save_
#
save__em_map.cell_alpha
   _item_description.description  
;    Value of map unit cell angle parameter alpha in degrees.
     (CCP4 map header word 14)
;

   #
   _item.name            "_em_map.cell_alpha"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.cell_alpha"
   #
save_
#
save__em_map.cell_beta
   _item_description.description  
;    Value of map unit cell angle parameter beta in degrees.
     (CCP4 map header word 15)
;

   #
   _item.name            "_em_map.cell_beta"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.cell_beta"
   #
save_
#
save__em_map.cell_gamma
   _item_description.description  
;    Value of map unit cell angle parameter gamma in degrees.
     (CCP4 map header word 16)
;

   #
   _item.name            "_em_map.cell_gamma"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.cell_gamma"
   #
save_
#
save__em_map.contour_level
   _item_description.description  "   recommended contour level for viewing the map"
   #
   _item.name            "_em_map.contour_level"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.contour_level"
   #
save_
#
save__em_map.contour_level_source
   _item_description.description  "   source of the recommended contour level"
   #
   _item.name            "_em_map.contour_level_source"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  author
   #
   loop_
   _item_enumeration.value
     author    
     emdb      
     software  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.contour_level_source"
   #
save_
#
save__em_map.data_type
   _item_description.description  
;   The map data_type describes the data structure of the map voxels.
    (CCP4 map header word 4 MODE)
    EMDB currently holds MODE=0,1,and 2 maps; the majority are MODE=2.
    MAPS with MODES other than 2 and 0 may not work in CCP4 programs.
    MODE = 0: 8 bits, density stored as a signed byte (-128 to 127, ISO/IEC 10967)
    MODE = 1: 16 bits, density stored as a signed integer (-32768 to 32767, ISO/IEC 10967)
    MODE = 2: 32 bits, density stored as a floating point number (IEEE 754)
;

   #
   _item.name            "_em_map.data_type"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "Image stored as signed byte"  
     "Image stored as signed integer (2 bytes)"  
     "Image stored as floating point number (4 bytes)"  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.data_type"
   #
save_
#
save__em_map.dimensions_col
   _item_description.description  
;     The number of columns in the map.
      (CCP4 map header word 1 NC)
;

   #
   _item.name            "_em_map.dimensions_col"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.dimensions_col"
   #
save_
#
save__em_map.dimensions_row
   _item_description.description  
;     The number of rows in the map.
      (CCP4 map header word 2 NR)
;

   #
   _item.name            "_em_map.dimensions_row"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.dimensions_row"
   #
save_
#
save__em_map.dimensions_sec
   _item_description.description  
;     The number of sections in the map.
      (CCP4 map header word 3 NS)
;

   #
   _item.name            "_em_map.dimensions_sec"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.dimensions_sec"
   #
save_
#
save__em_map.endian_type
   _item_description.description  "  map file endian type"
   #
   _item.name            "_em_map.endian_type"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     big     
     little  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.endian_type"
   #
save_
#
save__em_map.file
   _item_description.description  "   Map file name."
   #
   _item.name            "_em_map.file"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  emd_5470.map.gz
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.file"
   #
save_
#
save__em_map.original_file
   _item_description.description  "   Depositiors original map file name."
   #
   _item.name            "_em_map.original_file"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  emd_5470.map.gz
   #
save_
#
save__em_map.format
   _item_description.description  "   map format"
   #
   _item.name            "_em_map.format"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_enumeration.value  CCP4
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.format"
   #
save_
#
save__em_map.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_map.id"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.id"
   #
save_
#
save__em_map.partition
   _item_description.description  "   Identifies the archive file partition number of any map file"
   #
   _item.name            "_em_map.partition"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.partition"
   #
save_
#
save__em_map.entry_id
   _item_description.description  "   This data item is a pointer to the ENTRY category."
   #
   _item.name            "_em_map.entry_id"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_map.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.entry_id"
   #
save_
#
save__em_map.label
   _item_description.description  
;   text stored in the label field of the CCP4 map header
    (WORDS 57-256)
;

   #
   _item.name            "_em_map.label"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.label"
   #
save_
#
save__em_map.limit_col
   _item_description.description  
;    The final column position of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (derived  =  .origin_col + .dimensions_col -1)
;

   #
   _item.name            "_em_map.limit_col"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.limit_col"
   #
save_
#
save__em_map.limit_row
   _item_description.description  
;    The final row position of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (derived =  .origin_row + .dimensions_row -1)
;

   #
   _item.name            "_em_map.limit_row"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.limit_row"
   #
save_
#
save__em_map.limit_sec
   _item_description.description  
;    The final section position of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (derived -- .origin_sec + .dimensions_sec  -1)
;

   #
   _item.name            "_em_map.limit_sec"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.limit_sec"
   #
save_
#
save__em_map.origin_col
   _item_description.description  
;    The position of the first column of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (CCP4 map header word 5 NCSTART)
;

   #
   _item.name            "_em_map.origin_col"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.origin_col"
   #
save_
#
save__em_map.origin_row
   _item_description.description  
;    The position of the first row of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (CCP4 map header word 6 NRSTART)
;

   #
   _item.name            "_em_map.origin_row"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.origin_row"
   #
save_
#
save__em_map.origin_sec
   _item_description.description  
;    The position of the first section of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (CCP4 map header word 7 NSSTART)
;

   #
   _item.name            "_em_map.origin_sec"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.origin_sec"
   #
save_
#
save__em_map.pixel_spacing_x
   _item_description.description  "    The length in angstroms of one voxel along the X axis."
   #
   _item.name            "_em_map.pixel_spacing_x"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_map.pixel_spacing_x"  0.1  0.1  
     "_em_map.pixel_spacing_x"  0.1  5.0  
     "_em_map.pixel_spacing_x"  5.0  5.0  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.pixel_spacing_x"
   #
save_
#
save__em_map.pixel_spacing_y
   _item_description.description  "    The length in angstroms of one voxel along the Y axis."
   #
   _item.name            "_em_map.pixel_spacing_y"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_map.pixel_spacing_y"  0.1  0.1  
     "_em_map.pixel_spacing_y"  0.1  5.0  
     "_em_map.pixel_spacing_y"  5.0  5.0  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.pixel_spacing_y"
   #
save_
#
save__em_map.pixel_spacing_z
   _item_description.description  "    The length in angstroms of one voxel along the Z axis."
   #
   _item.name            "_em_map.pixel_spacing_z"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_map.pixel_spacing_z"  0.1  0.1  
     "_em_map.pixel_spacing_z"  0.1  5.0  
     "_em_map.pixel_spacing_z"  5.0  5.0  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.pixel_spacing_z"
   #
save_
#
save__em_map.size_kb
   _item_description.description  "   map storage size in Kilobytes (before compression)"
   #
   _item.name            "_em_map.size_kb"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.size_kb"
   #
save_
#
save__em_map.spacing_x
   _item_description.description  
;    The number of intervals per cell repeat in X.
     (CCP4 map header word 8 NX)
;

   #
   _item.name            "_em_map.spacing_x"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.spacing_x"
   #
save_
#
save__em_map.spacing_y
   _item_description.description  
;    The number of intervals per cell repeat in Y.
     (CCP4 map header word 9 NY)
;

   #
   _item.name            "_em_map.spacing_y"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.spacing_y"
   #
save_
#
save__em_map.spacing_z
   _item_description.description  
;    The number of intervals per cell repeat in Z.
     (CCP4 map header word 10 NZ)
;

   #
   _item.name            "_em_map.spacing_z"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.spacing_z"
   #
save_
#
save__em_map.statistics_average
   _item_description.description  "    Mean (average) density value of the map."
   #
   _item.name            "_em_map.statistics_average"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.statistics_average"
   #
save_
#
save__em_map.statistics_maximum
   _item_description.description  "    Maximum density value of the map."
   #
   _item.name            "_em_map.statistics_maximum"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.statistics_maximum"
   #
save_
#
save__em_map.statistics_minimum
   _item_description.description  "    Minimum density value of the map."
   #
   _item.name            "_em_map.statistics_minimum"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.statistics_minimum"
   #
save_
#
save__em_map.statistics_std
   _item_description.description  "    The standard deviation of the map density values."
   #
   _item.name            "_em_map.statistics_std"
   _item.category_id     em_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.statistics_std"
   #
save_
#
save__em_map.symmetry_space_group
   _item_description.description  
;    The space group number for the map.
     The value is 1 unless the sample is crystalline.
     (CCP4 map header word 23 ISPG)
;

   #
   _item.name            "_em_map.symmetry_space_group"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.symmetry_space_group"
   #
save_
#
save__em_map.type
   _item_description.description  "   Map type"
   #
   _item.name            "_em_map.type"
   _item.category_id     em_map
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "primary map"  
     "half map"  
     "additional map"  
     mask  
     "raw map"  
     "FSC half map mask"  
     "FSC map-model mask"  
     "alignment mask"  
     "focused refinement mask"  
     "3D classification map"  
     "focus refinement map"  
     segmentation  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_em_map.type"
   #
save_
#
save_em_fsc_curve
   _category.description     
;  Data items in the EMD_VALIDATION_FSC_CURVE category
   record details of the Fourier Shell Correlation (FSC) curve file.
;

   _category.id              em_fsc_curve
   _category.mandatory_code  no
   #
   _category_key.name  "_em_fsc_curve.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "    Example 1"
   _category_examples.case    
;   _em_fsc_curve.id                    1
    _em_fsc_curve.file                 'fsc_curve.txt'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_fsc_curve
   #
save_
#
save__em_fsc_curve.details
   _item_description.description  "    Details about the FSC file."
   #
   _item.name            "_em_fsc_curve.details"
   _item.category_id     em_fsc_curve
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_fsc_curve.file
   _item_description.description  "   FSC file name."
   #
   _item.name            "_em_fsc_curve.file"
   _item.category_id     em_fsc_curve
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  emd-5470-fsc.txt
   #
save_
#
save__em_fsc_curve.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_fsc_curve.id"
   _item.category_id     em_fsc_curve
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_em_interpret_figure
   _category.description     "  Listing of all layer line files associated with the EM entry"
   _category.id              em_interpret_figure
   _category.mandatory_code  no
   #
   _category_key.name  "_em_interpret_figure.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
;   _em_interpret_figure.id              1
    _em_interpret_figure.file            'emd-1234.png'
    _em_interpret_figure.details         .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_interpret_figure
   #
save_
#
save__em_interpret_figure.details
   _item_description.description  "  Details about the image file."
   #
   _item.name            "_em_interpret_figure.details"
   _item.category_id     em_interpret_figure
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_interpret_figure.file
   _item_description.description  "  The name of the image file associated with the map entry"
   #
   _item.name            "_em_interpret_figure.file"
   _item.category_id     em_interpret_figure
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__em_interpret_figure.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_interpret_figure.id"
   _item.category_id     em_interpret_figure
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_em_layer_lines
   _category.description     "  Listing of all layer line files associated with the EM entry"
   _category.id              em_layer_lines
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_layer_lines.id"  
     "_em_layer_lines.experiment_id"  
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
; _em_layer_lines.experiment_id   1
  _em_layer_lines.id              1
  _em_layer_lines.file            'emd-1234-sf.cif'
  _em_layer_lines.details         .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_layer_lines
   #
save_
#
save__em_layer_lines.details
   _item_description.description  "  Details about the layer line file."
   #
   _item.name            "_em_layer_lines.details"
   _item.category_id     em_layer_lines
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_layer_lines.experiment_id
   _item_description.description  "  This data item is a pointer to the EM EXPERIMENT category."
   #
   _item.name            "_em_layer_lines.experiment_id"
   _item.category_id     em_layer_lines
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_layer_lines.experiment_id"
   _item_linked.parent_name  "_em_experiment.id"
   #
save_
#
save__em_layer_lines.file
   _item_description.description  "  The name of the layer line file associated with the map entry"
   #
   _item.name            "_em_layer_lines.file"
   _item.category_id     em_layer_lines
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__em_layer_lines.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_layer_lines.id"
   _item.category_id     em_layer_lines
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_em_structure_factors
   _category.description     "  Listing of all structure factor files associated with the EM entry"
   _category.id              em_structure_factors
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_structure_factors.id"  
     "_em_structure_factors.experiment_id"  
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
; _em_structure_factors.experiment_id   1
  _em_structure_factors.id              1
  _em_structure_factors.file            'emd-1234-sf.cif'
  _em_structure_factors.details         .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL,EMDB_PUBLIC
   _pdbx_category_context.category_id  em_structure_factors
   #
save_
#
save__em_structure_factors.details
   _item_description.description  "  Details about the structure factor file."
   #
   _item.name            "_em_structure_factors.details"
   _item.category_id     em_structure_factors
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_structure_factors.experiment_id
   _item_description.description  "  This data item is a pointer to the EM EXPERIMENT category."
   #
   _item.name            "_em_structure_factors.experiment_id"
   _item.category_id     em_structure_factors
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_structure_factors.experiment_id"
   _item_linked.parent_name  "_em_experiment.id"
   #
save_
#
save__em_structure_factors.file
   _item_description.description  "  The name of the structure factor file associated with the map entry"
   #
   _item.name            "_em_structure_factors.file"
   _item.category_id     em_structure_factors
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__em_structure_factors.id
   _item_description.description  "  PRIMARY KEY"
   #
   _item.name            "_em_structure_factors.id"
   _item.category_id     em_structure_factors
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_em_depositor_info
   _category.description     
;   Data items in the EM_DEPOSITOR INFO category record parameters for EM depositions
    that are provided by the depositor
;

   _category.id              em_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_em_depositor_info.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    
;   _em_depositor_info.entry_id                              D_10005049
    _em_depositor_info.em_method_selection                           yes
    _em_depositor_info.molecular_description_flag                    yes
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_depositor_info
   #
save_
#
save__em_depositor_info.entry_id
   _item_description.description  "   This data item is a pointer to the ENTRY category."
   #
   _item.name            "_em_depositor_info.entry_id"
   _item.category_id     em_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_depositor_info.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_depositor_info.em_method_selection
   _item_description.description  "   The selected EM experimental method."
   #
   _item.name            "_em_depositor_info.em_method_selection"
   _item.category_id     em_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     Helical  
     "Single particle"  
     "Subtomogram averaging"  
     Tomography  
     "Electron Diffraction"  
   #
save_
#
save__em_depositor_info.molecular_description_flag
   _item_description.description  "   Records whether molecular/polymer entities of the EM sample will be described."
   #
   _item.name            "_em_depositor_info.molecular_description_flag"
   _item.category_id     em_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     yes  
     no   
   #
save_
#
save_em_map_depositor_info
   _category.description     
;   Data items in the EM_MAP_DEPOSITOR INFO category record map parameters
    that are provided by the depositor
;

   _category.id              em_map_depositor_info
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_em_map_depositor_info.entry_id"  
     "_em_map_depositor_info.id"  
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "Example 1 - based on map entry EMD-5001"
   _category_examples.case    
;   _em_map_depositor_info.entry_id              D_10005049
    _em_map_depositor_info.id                    1
    _em_map_depositor_info.experiment_id         .
    _em_map_depositor_info.map_type              primary
    _em_map_depositor_info.upload_file_name      GroelD7.mrc.gz
    _em_map_depositor_info.upload_format         CCP4/MRC
    _em_map_depositor_info.annotation_details    'D7 structure of Groel at 4.2 Angstrom resolution'
    _em_map_depositor_info.contour_level         5.0
    _em_map_depositor_info.pixel_spacing_x       1.06
    _em_map_depositor_info.pixel_spacing_y       1.06
    _em_map_depositor_info.pixel_spacing_z       1.06
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_map_depositor_info
   #
save_
#
save__em_map_depositor_info.entry_id
   _item_description.description  "   This data item is a pointer to the ENTRY category."
   #
   _item.name            "_em_map_depositor_info.entry_id"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_map_depositor_info.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__em_map_depositor_info.experiment_id
   _item_description.description  "   This data item optionally associates a map with a data item in the EM_EXPERIMENT category."
   #
   _item.name            "_em_map_depositor_info.experiment_id"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_map_depositor_info.experiment_id"
   _item_linked.parent_name  "_em_experiment.id"
   #
save_
#
save__em_map_depositor_info.id
   _item_description.description  "    Unique identifier for each map listed."
   #
   _item.name            "_em_map_depositor_info.id"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_map_depositor_info.map_type
   _item_description.description  "    Primary map or additional map classification."
   #
   _item.name            "_em_map_depositor_info.map_type"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     primary     
     additional  
   #
save_
#
save__em_map_depositor_info.upload_file_name
   _item_description.description  "   The name of a file containing the map."
   #
   _item.name            "_em_map_depositor_info.upload_file_name"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__em_map_depositor_info.upload_format
   _item_description.description  "   map format"
   #
   _item.name            "_em_map_depositor_info.upload_format"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     CCP4/MRC  
     SPIDER    
   #
save_
#
save__em_map_depositor_info.contour_level
   _item_description.description  "   recommended contour level for viewing the map"
   #
   _item.name            "_em_map_depositor_info.contour_level"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__em_map_depositor_info.annotation_details
   _item_description.description  "   map annotation details"
   #
   _item.name            "_em_map_depositor_info.annotation_details"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_map_depositor_info.pixel_spacing_x
   _item_description.description  "    The length in angstroms of one voxel along the X axis."
   #
   _item.name            "_em_map_depositor_info.pixel_spacing_x"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_map_depositor_info.pixel_spacing_x"  0.1  0.1  
     "_em_map_depositor_info.pixel_spacing_x"  0.1  5.0  
     "_em_map_depositor_info.pixel_spacing_x"  5.0  5.0  
   #
save_
#
save__em_map_depositor_info.pixel_spacing_y
   _item_description.description  "    The length in angstroms of one voxel along the Y axis."
   #
   _item.name            "_em_map_depositor_info.pixel_spacing_y"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_map_depositor_info.pixel_spacing_y"  0.1  0.1  
     "_em_map_depositor_info.pixel_spacing_y"  0.1  5.0  
     "_em_map_depositor_info.pixel_spacing_y"  5.0  5.0  
   #
save_
#
save__em_map_depositor_info.pixel_spacing_z
   _item_description.description  "    The length in angstroms of one voxel along the Z axis."
   #
   _item.name            "_em_map_depositor_info.pixel_spacing_z"
   _item.category_id     em_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_map_depositor_info.pixel_spacing_z"  0.1  0.1  
     "_em_map_depositor_info.pixel_spacing_z"  0.1  5.0  
     "_em_map_depositor_info.pixel_spacing_z"  5.0  5.0  
   #
save_
#
save_em_mask_depositor_info
   _category.description     
;   Data items in the EM_MASK_DEPOSITOR_INFO category record mask parameters
    that are provided by the depositor
;

   _category.id              em_mask_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_em_mask_depositor_info.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "Example 1 - based on map entry EMD-5001"
   _category_examples.case    
;   _em_mask_depositor_info.id                    1
    _em_mask_depositor_info.upload_file_name      GroelD7.mrc.gz
    _em_mask_depositor_info.upload_format         CCP4/MRC
    _em_mask_depositor_info.annotation_details    'D7 structure of Groel at 4.2 Angstrom resolution'
    _em_mask_depositor_info.contour_level         5.0
    _em_mask_depositor_info.pixel_spacing_x       1.06
    _em_mask_depositor_info.pixel_spacing_y       1.06
    _em_mask_depositor_info.pixel_spacing_z       1.06
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_mask_depositor_info
   #
save_
#
save__em_mask_depositor_info.id
   _item_description.description  "    Unique identifier for each map listed."
   #
   _item.name            "_em_mask_depositor_info.id"
   _item.category_id     em_mask_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_mask_depositor_info.upload_file_name
   _item_description.description  "   The name of a file containing the map."
   #
   _item.name            "_em_mask_depositor_info.upload_file_name"
   _item.category_id     em_mask_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__em_mask_depositor_info.upload_format
   _item_description.description  "   map format"
   #
   _item.name            "_em_mask_depositor_info.upload_format"
   _item.category_id     em_mask_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     CCP4/MRC  
     SPIDER    
   #
save_
#
save__em_mask_depositor_info.contour_level
   _item_description.description  "   recommended contour level for viewing the map"
   #
   _item.name            "_em_mask_depositor_info.contour_level"
   _item.category_id     em_mask_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__em_mask_depositor_info.annotation_details
   _item_description.description  "   map annotation details"
   #
   _item.name            "_em_mask_depositor_info.annotation_details"
   _item.category_id     em_mask_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_mask_depositor_info.pixel_spacing_x
   _item_description.description  "    The length in angstroms of one voxel along the X axis."
   #
   _item.name            "_em_mask_depositor_info.pixel_spacing_x"
   _item.category_id     em_mask_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_mask_depositor_info.pixel_spacing_x"  0.1  0.1  
     "_em_mask_depositor_info.pixel_spacing_x"  0.1  5.0  
     "_em_mask_depositor_info.pixel_spacing_x"  5.0  5.0  
   #
save_
#
save__em_mask_depositor_info.pixel_spacing_y
   _item_description.description  "    The length in angstroms of one voxel along the Y axis."
   #
   _item.name            "_em_mask_depositor_info.pixel_spacing_y"
   _item.category_id     em_mask_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_mask_depositor_info.pixel_spacing_y"  0.1  0.1  
     "_em_mask_depositor_info.pixel_spacing_y"  0.1  5.0  
     "_em_mask_depositor_info.pixel_spacing_y"  5.0  5.0  
   #
save_
#
save__em_mask_depositor_info.pixel_spacing_z
   _item_description.description  "    The length in angstroms of one voxel along the Z axis."
   #
   _item.name            "_em_mask_depositor_info.pixel_spacing_z"
   _item.category_id     em_mask_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_mask_depositor_info.pixel_spacing_z"  0.1  0.1  
     "_em_mask_depositor_info.pixel_spacing_z"  0.1  5.0  
     "_em_mask_depositor_info.pixel_spacing_z"  5.0  5.0  
   #
save_
#
save_em_figure_depositor_info
   _category.description     "  Listing of image files (figures) associated with an EMDB entry"
   _category.id              em_figure_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_em_figure_depositor_info.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
; _em_figure_depositor_info.experiment_id   1
  _em_figure_depositor_info.id              1
  _em_figure_depositor_info.upload_file_name      'groel-chimera-image.png'
  _em_figure_depositor_info.details         .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_figure_depositor_info
   #
save_
#
save__em_figure_depositor_info.id
   _item_description.description  "  This data item is the unique identifier for an image file."
   #
   _item.name            "_em_figure_depositor_info.id"
   _item.category_id     em_figure_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_figure_depositor_info.experiment_id
   _item_description.description  "  This data item optionally associates an image (figure) with an experiment."
   #
   _item.name            "_em_figure_depositor_info.experiment_id"
   _item.category_id     em_figure_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_figure_depositor_info.experiment_id"
   _item_linked.parent_name  "_em_experiment.id"
   #
save_
#
save__em_figure_depositor_info.upload_file_name
   _item_description.description  "  The name of the image file associated with the map entry"
   #
   _item.name            "_em_figure_depositor_info.upload_file_name"
   _item.category_id     em_figure_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__em_figure_depositor_info.details
   _item_description.description  "  Details about the image file."
   #
   _item.name            "_em_figure_depositor_info.details"
   _item.category_id     em_figure_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_em_layer_lines_depositor_info
   _category.description     "  Listing of layer line files associated with the EM entry"
   _category.id              em_layer_lines_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_em_layer_lines_depositor_info.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
; _em_layer_lines_depositor_info.experiment_id   1
  _em_layer_lines_depositor_info.id              1
  _em_layer_lines_depositor_info.upload_file_name            'emd-1234-ll.cif'
  _em_layer_lines_depositor_info.details         .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_layer_lines_depositor_info
   #
save_
#
save__em_layer_lines_depositor_info.id
   _item_description.description  "  This data item is the unique identifier for the layer line file."
   #
   _item.name            "_em_layer_lines_depositor_info.id"
   _item.category_id     em_layer_lines_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_layer_lines_depositor_info.experiment_id
   _item_description.description  "  This data item is a pointer to the EMD_STRUCT category."
   #
   _item.name            "_em_layer_lines_depositor_info.experiment_id"
   _item.category_id     em_layer_lines_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_layer_lines_depositor_info.experiment_id"
   _item_linked.parent_name  "_em_experiment.id"
   #
save_
#
save__em_layer_lines_depositor_info.upload_file_name
   _item_description.description  "  The name of the layer line file associated with the map entry"
   #
   _item.name            "_em_layer_lines_depositor_info.upload_file_name"
   _item.category_id     em_layer_lines_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__em_layer_lines_depositor_info.details
   _item_description.description  "  Details about the layer line file."
   #
   _item.name            "_em_layer_lines_depositor_info.details"
   _item.category_id     em_layer_lines_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_em_motion_correction
   _category.description     
;  Data items in the EM_MOTION_CORRECTION category record details
   corrections made during imaging the sample in the electron microscope.
;

   _category.id              em_motion_correction
   _category.mandatory_code  no
   #
   _category_key.name  "_em_motion_correction.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  
;  Example 1
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
   _em_motion_correction.id                     1
   _em_motion_correction.image_processing_id    1
   _em_motion_correction.type                   NONE
   _em_motion_correction.details                ?
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  em_motion_correction
   #
save_
#
save__em_motion_correction.id
   _item_description.description  "   PRIMARY KEY"
   #
   _item.name            "_em_motion_correction.id"
   _item.category_id     em_motion_correction
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_motion_correction.details
   _item_description.description  "   A description of the motion correction operation in more detail"
   #
   _item.name            "_em_motion_correction.details"
   _item.category_id     em_motion_correction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_motion_correction.type
   _item_description.description  "   Type of motion correction carried out"
   #
   _item.name            "_em_motion_correction.type"
   _item.category_id     em_motion_correction
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     NONE  
     "WHOLE MICROGRAPH"  
     "MICROGRAPH PATCHES"  
     "PER PARTICLE"  
   #
save_
#
save__em_motion_correction.image_processing_id
   _item_description.description  "   pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category."
   #
   _item.name            "_em_motion_correction.image_processing_id"
   _item.category_id     em_motion_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_motion_correction.image_processing_id"
   _item_linked.parent_name  "_em_image_processing.id"
   #
save_
#
save_em_structure_factors_depositor_info
   _category.description     "  Structure factor files associated with the EM entry"
   _category.id              em_structure_factors_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_em_structure_factors_depositor_info.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     emdb_admin_group  
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
;  _em_structure_factors_depositor_info.experiment_id       1
   _em_structure_factors_depositor_info.id                  1
   _em_structure_factors_depositor_info.upload_file_name    'emd-1234-sf.cif'
   _em_structure_factors_depositor_info.details             .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  em_structure_factors_depositor_info
   #
save_
#
save__em_structure_factors_depositor_info.id
   _item_description.description  "  This data item is the unique identifier for the structure factor file."
   #
   _item.name            "_em_structure_factors_depositor_info.id"
   _item.category_id     em_structure_factors_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_structure_factors_depositor_info.experiment_id
   _item_description.description  "  This data item is an optional pointer to the EM_EXPERIMENT category."
   #
   _item.name            "_em_structure_factors_depositor_info.experiment_id"
   _item.category_id     em_structure_factors_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_em_structure_factors_depositor_info.experiment_id"
   _item_linked.parent_name  "_em_experiment.id"
   #
save_
#
save__em_structure_factors_depositor_info.upload_file_name
   _item_description.description  "  The name of the structure factor file associated with the map entry"
   #
   _item.name            "_em_structure_factors_depositor_info.upload_file_name"
   _item.category_id     em_structure_factors_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__em_structure_factors_depositor_info.details
   _item_description.description  "  Details about the structure factor file."
   #
   _item.name            "_em_structure_factors_depositor_info.details"
   _item.category_id     em_structure_factors_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_nmr_refine.software_ordinal
   _item_description.description  "  Pointer to _software.ordinal"
   #
   _item.name            "_pdbx_nmr_refine.software_ordinal"
   _item.category_id     pdbx_nmr_refine
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_description.name         "_pdbx_nmr_refine.software_ordinal"
   _pdbx_item_description.description  "Previously specified software type used for refinement of the structure."
   #
save_
#
save__pdbx_nmr_software.details
   _item_description.description  
;
Text description of the software.
;

   #
   _item.name            "_pdbx_nmr_software.details"
   _item.category_id     pdbx_nmr_software
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_pdbx_nmr_software.details"
   _pdbx_item_description.description  "Further description of the software and procedure."
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_software.details"
   #
save_
#
save__pdbx_nmr_exptl_sample.concentration_err
   _item_description.description  
;
Estimate for the standard error associated with the concentration value
of the sample component.
;

   #
   _item.name            "_pdbx_nmr_exptl_sample.concentration_err"
   _item.category_id     pdbx_nmr_exptl_sample
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0
   _item_range.maximum  .
   #
   _item_examples.case  
;
0.2
;

   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_exptl_sample.concentration_err"
   #
save_
#
save__pdbx_nmr_spectrometer.name
   _item_description.description  
;
A label that uniquely identifies the NMR spectrometer from other spectrometers
listed in the entry.
;

   #
   _item.name            "_pdbx_nmr_spectrometer.name"
   _item.category_id     pdbx_nmr_spectrometer
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_spectrometer.name"
   #
save_
#
save__pdbx_nmr_spectral_dim.sweep_width_units
   _item_description.description  
;
The units for the sweep width value (Hz or ppm)
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.sweep_width_units"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Hz   Hertz  
     ppm  "parts per million"  
   #
   loop_
   _item_examples.case
     Hz   
     ppm  
   #
save_
#
save__pdbx_nmr_spectral_dim.center_frequency_offset
   _item_description.description  
;
The center frequency offset for the spectral dimension specified.
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.center_frequency_offset"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  
;
4.76
;

   #
save_
#
save__pdbx_nmr_spectral_dim.under_sampling_type
   _item_description.description  
;
The type of spectral folding/aliasing that was used or occurred when the spectrum was collected.
;

   #
   _item.name            "_pdbx_nmr_spectral_dim.under_sampling_type"
   _item.category_id     pdbx_nmr_spectral_dim
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     aliased         "Under sampling that results in observed peaks that have circular chemical shift offsets"  
     folded          "Under sampling that results in observed peaks that have chemical shift offsets that are folded relative to the left or right edge of the spectral window"  
     "not observed"  "Neither aliased nor folded peaks were observed"  
   #
   loop_
   _item_examples.case
     aliased  
     folded  
     "not observed"  
   #
save_
#
save__pdbx_nmr_chem_shift_software.software_label
   _item_description.description  
;
Name given to the software. The name should match the name provided when the software was described in the software category.
;

   #
   _item.name            "_pdbx_nmr_chem_shift_software.software_label"
   _item.category_id     pdbx_nmr_chem_shift_software
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_chem_shift_software.software_label"
   #
save_
#
save__pdbx_database_status.auth_req_rel_date
   _item_description.description  
;                      The release date requested by the depositor.

                       This is used when the depositor has provided
                       the release hold date expiration or a one year
                       hold interval.
;

   #
   _item.name            "_pdbx_database_status.auth_req_rel_date"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  2016-02-29
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.auth_req_rel_date"
   #
save_
#
save__pdbx_contact_author.identifier_ORCID
   _item_description.description  "    The Open Researcher and Contributor ID (ORCID)."
   #
   _item.name            "_pdbx_contact_author.identifier_ORCID"
   _item.category_id     pdbx_contact_author
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_contact_author.identifier_ORCID"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  orcid_id
   #
   _item_examples.case  0000-0002-6681-547X
   #
save_
#
save__entity_poly.pdbx_sequence_evidence_code
   _item_description.description  "    Evidence for the assignment of the polymer sequence."
   #
   _item.name            "_entity_poly.pdbx_sequence_evidence_code"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "depositor provided"        .  
     "derived from coordinates"  .  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_sequence_evidence_code"
   #
save_
#
save_pdbx_seq_map_depositor_info
   _category.description     
;              Data items in the PDBX_SEQ_MAP_DEPOSITOR_INFO record the
               details about the mapping sample and coordinate sequences.
;

   _category.id              pdbx_seq_map_depositor_info
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_seq_map_depositor_info.entity_id"  
     "_pdbx_seq_map_depositor_info.auth_asym_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_seq_map_depositor_info.entity_id
    _pdbx_seq_map_depositor_info.auth_asym_id
    _pdbx_seq_map_depositor_info.one_letter_code
    _pdbx_seq_map_depositor_info.one_letter_code_mod
     1    A     'AAAAAAAAAAAAAAAAA'   'AAAAAAAAAAAAAAAAA'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_seq_map_depositor_info
   #
save_
#
save__pdbx_seq_map_depositor_info.entity_id
   _item_description.description  "   This data item is a pointer to _entity_poly.entity_id in the ENTITY_POLY category."
   #
   _item.name            "_pdbx_seq_map_depositor_info.entity_id"
   _item.category_id     pdbx_seq_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_seq_map_depositor_info.auth_asym_id
   _item_description.description  "   This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category."
   #
   _item.name            "_pdbx_seq_map_depositor_info.auth_asym_id"
   _item.category_id     pdbx_seq_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_seq_map_depositor_info.one_letter_code
   _item_description.description  "              Coordinate sequence expressed as string of one-letter residue codes."
   #
   _item.name            "_pdbx_seq_map_depositor_info.one_letter_code"
   _item.category_id     pdbx_seq_map_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_seq_map_depositor_info.one_letter_code_mod
   _item_description.description  
;              Coordinate sequence expressed as string of one-letter residue codes with
               nonstandard residues expressed as 3-letter codes in parentheses.
;

   #
   _item.name            "_pdbx_seq_map_depositor_info.one_letter_code_mod"
   _item.category_id     pdbx_seq_map_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_chem_comp_depositor_info
   _category.description     
;              Data items in the PDBX_CHEM_COMP_DEPOSITOR_INFO category record additional
               details provided by depositors about deposited chemical components.
;

   _category.id              pdbx_chem_comp_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_depositor_info.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_

    _pdbx_chem_comp_depositor_info.ordinal
    _pdbx_chem_comp_depositor_info.comp_id
    _pdbx_chem_comp_depositor_info.name
    _pdbx_chem_comp_depositor_info.formula
    _pdbx_chem_comp_depositor_info.descriptor
    _pdbx_chem_comp_depositor_info.descriptor_type
    _pdbx_chem_comp_depositor_info.alt_comp_id
     1 GNC "N-acetyl-beta-D-glucosamine" "C8 H15 N O6" "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" SMILES .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_chem_comp_depositor_info
   #
save_
#
save__pdbx_chem_comp_depositor_info.ordinal
   _item_description.description  "              Ordinal index for this category."
   #
   _item.name            "_pdbx_chem_comp_depositor_info.ordinal"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_depositor_info.comp_id
   _item_description.description  "              The chemical component identifier used by the depositor to represent this component."
   #
   _item.name            "_pdbx_chem_comp_depositor_info.comp_id"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _pdbx_item_description.name         "_pdbx_chem_comp_depositor_info.comp_id"
   _pdbx_item_description.description  "Enter a three-letter code for the ligand from the wwPDB Chemical Component Dictionary, if known. Example: BEZ"
   #
save_
#
save__pdbx_chem_comp_depositor_info.alt_comp_id
   _item_description.description  "              The alternate chemical component identifier matching the deposited chemical component."
   #
   _item.name            "_pdbx_chem_comp_depositor_info.alt_comp_id"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_chem_comp_depositor_info.name
   _item_description.description  "              The chemical name of the component."
   #
   _item.name            "_pdbx_chem_comp_depositor_info.name"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     alanine   
     valine    
     adenine   
     cytosine  
   #
   _pdbx_item_description.name         "_pdbx_chem_comp_depositor_info.name"
   _pdbx_item_description.description  "Enter chemical name of the ligand  (systematic or trivial). If the ligand underwent a chemical reaction, enter a name for the starting material. Example: Benzoic Acid"
   #
save_
#
save__pdbx_chem_comp_depositor_info.formula
   _item_description.description  
;              The formula for the chemical component. Formulae are written
               according to the following rules:

               (1) Only recognized element symbols may be used.

               (2) Each element symbol is followed by a 'count' number. A count
                  of '1' may be omitted.

               (3) A space or parenthesis must separate each cluster of
                  (element symbol + count), but in general parentheses are
                  not used.

               (4) The order of elements depends on whether carbon is
                  present or not. If carbon is present, the order should be:
                  C, then H, then the other elements in alphabetical order
                  of their symbol. If carbon is not present, the elements
                  are listed purely in alphabetic order of their symbol. This
                  is the 'Hill' system used by Chemical Abstracts.
;

   #
   _item.name            "_pdbx_chem_comp_depositor_info.formula"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "C18 H19 N7 O8 S"
   #
   _pdbx_item_description.name         "_pdbx_chem_comp_depositor_info.formula"
   _pdbx_item_description.description  "Enter chemical formula of the complete ligand including unobserved atoms and those leaving due to a chemical reaction. Example:  C7 H6 O2"
   #
save_
#
save__pdbx_chem_comp_depositor_info.type
   _item_description.description  "              This data item contains the chemical component type."
   #
   _item.name            "_pdbx_chem_comp_depositor_info.type"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_chem_comp_depositor_info.type"
   _pdbx_item_description.description  "Chemical features/characteristics of the ligand (peptide-like molecule, carbohydrate, etc.)"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     peptide_like         .  
     heterogen            .  
     none_of_abv          .  
     carbohydrate         .  
     lipid                ,  
     "D-peptide linking"  .  
     "L-peptide linking"  .  
     "DNA linking"        .  
     "RNA linking"        .  
     "L-RNA linking"      .  
     "L-DNA linking"      .  
     saccharide           .  
     non-polymer          .  
     "peptide linking"    .  
     peptide-like         .  
     other                .  
   #
save_
#
save__pdbx_chem_comp_depositor_info.descriptor
   _item_description.description  
;              This data item contains the descriptor value for this
               component.
;

   #
   _item.name            "_pdbx_chem_comp_depositor_info.descriptor"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_description.name         "_pdbx_chem_comp_depositor_info.descriptor"
   _pdbx_item_description.description  "Provide a SMILES string. A SMILES string is a way to represent a 2D molecular graph as a 1D string."
   #
save_
#
save__pdbx_chem_comp_depositor_info.descriptor_type
   _item_description.description  "              This data item contains the descriptor type."
   #
   _item.name            "_pdbx_chem_comp_depositor_info.descriptor_type"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     SMILES    "SMILES descriptor"  
     InChI     "InChI descriptor"  
     InChIKey  "InChI descriptor- hash key form"  
   #
save_
#
save__pdbx_chem_comp_depositor_info.in_dictionary_flag
   _item_description.description  "   A flag to indicate if the chemical component is defined in the chemical component dictionary."
   #
   _item.name            "_pdbx_chem_comp_depositor_info.in_dictionary_flag"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_chem_comp_depositor_info.details
   _item_description.description  
;              This data item contains additional details about this
               component.
;

   #
   _item.name            "_pdbx_chem_comp_depositor_info.details"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_chem_comp_depositor_info.upload_file_name
   _item_description.description  
;              The filename of an uploaded description of a component
               component.
;

   #
   _item.name            "_pdbx_chem_comp_depositor_info.upload_file_name"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_chem_comp_depositor_info.upload_file_type
   _item_description.description  
;              The type of an uploaded description of a component
               component.
;

   #
   _item.name            "_pdbx_chem_comp_depositor_info.upload_file_type"
   _item.category_id     pdbx_chem_comp_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_pdbx_struct_ref_seq_depositor_info
   _category.description     
;              Data items in the PDBX_STRUCT_REF_SEQ_DEPOSITOR_INFO category capture
               depositor provided information related to the archival cateogory
               STRUCT_REF_SEQ.
;

   _category.id              pdbx_struct_ref_seq_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_ref_seq_depositor_info.ref_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     struct_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_ref_seq_depositor_info.ref_id            1
    _pdbx_struct_ref_seq_depositor_info.entity_id         1
    _pdbx_struct_ref_seq_depositor_info.db_align_beg      18
    _pdbx_struct_ref_seq_depositor_info.db_align_end      276
    _pdbx_struct_ref_seq_depositor_info.db_code                           .
    _pdbx_struct_ref_seq_depositor_info.db_name                           .
    _pdbx_struct_ref_seq_depositor_info.db_accession                      .
    _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code            .
    _pdbx_struct_ref_seq_depositor_info.seq_align_begin                   .
    _pdbx_struct_ref_seq_depositor_info.seq_align_end                     .
    _pdbx_struct_ref_seq_depositor_info.details                           .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_ref_seq_depositor_info
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.ref_id
   _item_description.description  "              This data item is a unique identifier for reference sequence information."
   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.ref_id"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.entity_id"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.db_align_beg
   _item_description.description  
;              The sequence position in the referenced database entry
               at which the alignment begins.
;

   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.db_align_beg"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.db_align_end
   _item_description.description  
;              The sequence position in the referenced database entry
               at which the alignment ends.
;

   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.db_align_end"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.details
   _item_description.description  "              A description of special aspects of the sequence alignment."
   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.details"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.db_accession
   _item_description.description  "               Accession code of the reference database."
   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.db_accession"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  P07617
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.db_code
   _item_description.description  
;              The code for this entity or biological unit or for a closely
               related entity or biological unit in the named database.
;

   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.db_code"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     1ABC    
     ABCDEF  
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.db_name
   _item_description.description  
;              The name of the database containing reference information about
               this entity or biological unit.
;

   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.db_name"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     UNP  
     GB   
   #
   loop_
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     UNP  UniProt  
     GB   Genbank  
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
   _item_description.description  
;              Database chemical sequence expressed as string of one-letter
               residue codes.
;

   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
A  for alanine or adenine
B  for ambiguous asparagine/aspartic-acid
R  for arginine
N  for asparagine
D  for aspartic-acid
C  for cysteine or cystine or cytosine
Q  for glutamine
E  for glutamic-acid
Z  for ambiguous glutamine/glutamic acid
G  for glycine or guanine
H  for histidine
I  for isoleucine
L  for leucine
K  for lysine
M  for methionine
F  for phenylalanine
P  for proline
S  for serine
T  for threonine or thymine
W  for tryptophan
Y  for tyrosine
V  for valine
U  for uracil
O  for water
X  for other
;

   #
   _pdbx_item_examples.name    "_pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code"
   _pdbx_item_examples.case    "HHHH(MSE)AKQRSG  or AUCGGAAU'"
   _pdbx_item_examples.detail  .
   #
   _pdbx_item_type.name  "_pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code"
   _pdbx_item_type.code  sequence_dep
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.seq_align_begin
   _item_description.description  
;
               Beginning index in the author provided chemical sequence.
;

   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.seq_align_begin"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_struct_ref_seq_depositor_info.seq_align_end
   _item_description.description  
;
               Ending index in the author provided chemical sequence.
;

   #
   _item.name            "_pdbx_struct_ref_seq_depositor_info.seq_align_end"
   _item.category_id     pdbx_struct_ref_seq_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     201  
     451  
   #
save_
#
save_pdbx_struct_ref_seq_dif_depositor_info
   _category.description     
;              Data items in the PDBX_STRUCT_REF_SEQ_DIF_DEPOSITOR_INFO category capture
               depositor provided information related to the archival cateogory
               STRUCT_REF_SEQ_DIF.
;

   _category.id              pdbx_struct_ref_seq_dif_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_ref_seq_dif_depositor_info.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_ref_seq_dif_depositor_info.ordinal     1
    _pdbx_struct_ref_seq_dif_depositor_info.ref_id      1
    _pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id 181
    _pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id ALA
    _pdbx_struct_ref_seq_dif_depositor_info.db_mon_id   GLU
    _pdbx_struct_ref_seq_dif_depositor_info.db_seq_id   301
    _pdbx_struct_ref_seq_dif_depositor_info.details       .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_ref_seq_dif_depositor_info
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.ordinal
   _item_description.description  "              Ordinal index for this category."
   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.ordinal"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.ref_id
   _item_description.description  
;              This data item is a pointer to _struct_ref_seq.ref_id in
               the STRUCT_REF_SEQ_DEPOSITOR_INFO  category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.ref_id"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.entity_id"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.db_mon_id
   _item_description.description  
;              The monomer type found at this position in the referenced
               database entry.

               This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.db_mon_id"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.db_seq_id
   _item_description.description  
;              The monomer position in the referenced database entry.
;

   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.db_seq_id"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.details
   _item_description.description  
;              A description of special aspects of the point differences
               between the sequence of the entity or biological unit described
               in the data block and that in the referenced database entry.
;

   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.details"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id
   _item_description.description  
;              The monomer type found at this position in the sequence of
               the entity or biological unit provided by the depositor.
;

   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id
   _item_description.description  "    The monomer position in the author provided sequence."
   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.db_accession
   _item_description.description  "               Accession code of the reference database."
   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.db_accession"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  P07617
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.db_code
   _item_description.description  
;              The code for this entity or biological unit or for a closely
               related entity or biological unit in the named database.
;

   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.db_code"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     1ABC    
     ABCDEF  
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.db_name
   _item_description.description  
;              The name of the database containing reference information about
               this entity or biological unit.
;

   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.db_name"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     PDB      
     UniProt  
     Genbank  
   #
save_
#
save__pdbx_struct_ref_seq_dif_depositor_info.annotation
   _item_description.description  "              The description of the sequence difference."
   #
   _item.name            "_pdbx_struct_ref_seq_dif_depositor_info.annotation"
   _item.category_id     pdbx_struct_ref_seq_dif_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     "engineered mutation"  
     "cloning artifact"  
     variant  
     "expression tag"  
     insertion  
     deletion  
     microheterogeneity  
     chromophore  
     linker  
     conflict  
     acetylation  
     amidation  
     "initiating methionine"  
   #
save_
#
save_pdbx_struct_assembly_prop_depositor_info
   _category.description     
;              Data items in the PDBX_STRUCT_ASSEMBLY_PROP_DEPOSITOR_INFO category capture
               depositor provided information related to the archival cateogory
               PDBX_STRUCT_ASSEMBLY_PROP.
;

   _category.id              pdbx_struct_assembly_prop_depositor_info
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_assembly_prop_depositor_info.type"  
     "_pdbx_struct_assembly_prop_depositor_info.biol_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_assembly_prop_depositor_info.biol_id    1
    _pdbx_struct_assembly_prop_depositor_info.type       ABSA
    _pdbx_struct_assembly_prop_depositor_info.value      1456.7
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_assembly_prop_depositor_info
   #
save_
#
save__pdbx_struct_assembly_prop_depositor_info.biol_id
   _item_description.description  "             The identifier for the assembly used in category STRUCT_BIOL."
   #
   _item.name            "_pdbx_struct_assembly_prop_depositor_info.biol_id"
   _item.category_id     pdbx_struct_assembly_prop_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_assembly_prop_depositor_info.type
   _item_description.description  "             The property type for the assembly."
   #
   _item.name            "_pdbx_struct_assembly_prop_depositor_info.type"
   _item.category_id     pdbx_struct_assembly_prop_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "ABSA (A^2)"  
     "SSA (A^2)"  
     MORE  
   #
save_
#
save__pdbx_struct_assembly_prop_depositor_info.value
   _item_description.description  "             The value of the assembly property."
   #
   _item.name            "_pdbx_struct_assembly_prop_depositor_info.value"
   _item.category_id     pdbx_struct_assembly_prop_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_assembly_prop_depositor_info.details
   _item_description.description  "             Additional details about this assembly property."
   #
   _item.name            "_pdbx_struct_assembly_prop_depositor_info.details"
   _item.category_id     pdbx_struct_assembly_prop_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_struct_assembly_depositor_info
   _category.description     
;              Data items in the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO category capture
               depositor provided information related to the archival cateogory
               PDBX_STRUCT_ASSEMBLY.
;

   _category.id              pdbx_struct_assembly_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_assembly_depositor_info.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_struct_assembly_depositor_info.id
    _pdbx_struct_assembly_depositor_info.details
      1
    ; The icosahedral virus particle.
    ;
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_assembly_depositor_info
   #
save_
#
save__pdbx_struct_assembly_depositor_info.details
   _item_description.description  "              A description of special aspects of the macromolecular assembly."
   #
   _item.name            "_pdbx_struct_assembly_depositor_info.details"
   _item.category_id     pdbx_struct_assembly_depositor_info
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "                                The icosahedral virus particle."
   #
save_
#
save__pdbx_struct_assembly_depositor_info.id
   _item_description.description  
;              The value of _pdbx_struct_assembly_depositor_info.id must uniquely identify a record in
               the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO list.
;

   #
   _item.name            "_pdbx_struct_assembly_depositor_info.id"
   _item.category_id     pdbx_struct_assembly_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_description.name         "_pdbx_struct_assembly_depositor_info.id"
   _pdbx_item_description.description  "The unique identifier for this assembly"
   #
save_
#
save__pdbx_struct_assembly_depositor_info.method_details
   _item_description.description  
;   Provides details of the method used to determine or
    compute the assembly.
;

   #
   _item.name            "_pdbx_struct_assembly_depositor_info.method_details"
   _item.category_id     pdbx_struct_assembly_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_struct_assembly_depositor_info.oligomeric_details
   _item_description.description  "   Provides the details of the oligomeric state of the assembly."
   #
   _item.name            "_pdbx_struct_assembly_depositor_info.oligomeric_details"
   _item.category_id     pdbx_struct_assembly_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     monomer         
     octameric       
     tetradecameric  
     eicosameric     
     21-meric        
     60-meric        
     180-meric       
     helical         
   #
save_
#
save__pdbx_struct_assembly_depositor_info.oligomeric_count
   _item_description.description  "   The number of polymer molecules in the assembly."
   #
   _item.name            "_pdbx_struct_assembly_depositor_info.oligomeric_count"
   _item.category_id     pdbx_struct_assembly_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_struct_assembly_depositor_info.oligomeric_count"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save__pdbx_struct_assembly_depositor_info.matrix_flag
   _item_description.description  "   A flag to indicate that the depositor has provided matrix records"
   #
   _item.name            "_pdbx_struct_assembly_depositor_info.matrix_flag"
   _item.category_id     pdbx_struct_assembly_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_struct_assembly_depositor_info.upload_file_name
   _item_description.description  "   The name of a file containing matrix records."
   #
   _item.name            "_pdbx_struct_assembly_depositor_info.upload_file_name"
   _item.category_id     pdbx_struct_assembly_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_struct_assembly_gen_depositor_info
   _category.description     
;              Data items in the PDBX_STRUCT_ASSEMBLY_GEN_DEPOSITOR_INFO category capture
               depositor provided information related to the archival cateogory
               PDBX_STRUCT_ASSEMBLY_GEN.
;

   _category.id              pdbx_struct_assembly_gen_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_assembly_gen_depositor_info.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 -
;
  
;
    loop_
    _pdbx_struct_assembly_gen_depositor_info.id
    _pdbx_struct_assembly_gen_depositor_info.assembly_id
    _pdbx_struct_assembly_gen_depositor_info.asym_id_list
    _pdbx_struct_assembly_gen_depositor_info.oper_expression
    1  1  A  1
    2  1  B  1
    3  2  A  2
    4  2  B  2
    5  2  C  2
    6  3  A  3
    7  3  B  3
    8  3  D  3
;
  
     
;
    Example 2 -
;
  
;
    loop_
    _pdbx_struct_assembly_gen_depositor_info.id
    _pdbx_struct_assembly_gen_depositor_info.assembly_id
    _pdbx_struct_assembly_gen_depositor_info.asym_id_list
    _pdbx_struct_assembly_gen_depositor_info.oper_expression
    1  1  'A,B'    1
    2  2  'A,B,C'  2
    3  3  'A,B,D'  3
;
  
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_assembly_gen_depositor_info
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.id
   _item_description.description  
;              The value of _pdbx_struct_assembly_gen_depositor_info.id must
               uniquely identify a record in the
               PDBX_STRUCT_ASSEMBLY_GEN_DEPOSITOR_INFO list.
;

   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.id"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.asym_id_list
   _item_description.description  
;              This data item is a pointer to _struct_asym.id in
               the STRUCT_ASYM category.

               This item may be expressed as a comma separated list of identifiers.
;

   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.asym_id_list"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.assembly_id
   _item_description.description  
;              This data item is a pointer to _pdbx_struct_assembly.id in the
               PDBX_STRUCT_ASSEMBLY category.
;

   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.assembly_id"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_struct_assembly_gen_depositor_info.assembly_id"
   _item_linked.parent_name  "_pdbx_struct_assembly_depositor_info.id"
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.oper_expression
   _item_description.description  
;              Identifies the operation of collection of operations
               from category PDBX_STRUCT_OPER_LIST.

               Operation expressions may have the forms:

                (1)        the single operation 1
                (1,2,5)    the operations 1, 2, 5
                (1-4)      the operations 1,2,3 and 4
                (1,2)(3,4) the combinations of operations
                           3 and 4 followed by 1 and 2 (i.e.
                           the cartesian product of parenthetical
                           groups applied from right to left)
;

   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.oper_expression"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  operation_expression
   #
   loop_
   _item_examples.case
     (1)         
     (1,2,5)     
     (1-60)      
     (1-60)(61)  
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.full_matrices
   _item_description.description  
;              Transformation matrix as provided by depositor
;

   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.full_matrices"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  3x4_matrices
   #
   _item_examples.case  
;
1 0 0 0
0 1 0 0
0 0 1 0
;

   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.symmetry_operation
   _item_description.description  
;
               This item expresses the transformation
               on an X, Y and Z basis.
;

   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.symmetry_operation"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  symmetry_operation
   #
   _item_examples.case  "1/2+x, 1/2-y, -z"
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.at_unit_matrix
   _item_description.description  
;              Flag indicating unit matrix
;

   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.at_unit_matrix"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.chain_id_list
   _item_description.description  
;              This data item is the author provided chain names for the
               assembly

               This item may be expressed as a comma separated list of identifiers.
;

   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.chain_id_list"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  id_list_spc
   #
   loop_
   _item_examples.case
     A,B,C      
     D,E,F,G,H  
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.all_chains
   _item_description.description  
;              Flag indicating that all polymer chains are used in the assembly
;

   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.all_chains"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.helical_rotation
   _item_description.description  "              Angular rotation (degrees) along the helical axis"
   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.helical_rotation"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.minimum  -180.0
   _item_range.maximum  180.0
   #
   _item_examples.case  -34.616000
   #
save_
#
save__pdbx_struct_assembly_gen_depositor_info.helical_rise
   _item_description.description  "              The axial rise per subunit in the helical assembly."
   #
   _item.name            "_pdbx_struct_assembly_gen_depositor_info.helical_rise"
   _item.category_id     pdbx_struct_assembly_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  17.400000
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save_pdbx_struct_oper_list_depositor_info
   _category.description     
;              Data items in the PDBX_STRUCT_OPER_LIST_DEPOSITOR_INFO category capture
               depositor provided information related to the archival cateogory
               PDBX_STRUCT_OPER_LIST.
;

   _category.id              pdbx_struct_oper_list_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_oper_list_depositor_info.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_struct_oper_list_depositor_info.id              2
    _pdbx_struct_oper_list_depositor_info.matrix[1][1]    0.247
    _pdbx_struct_oper_list_depositor_info.matrix[1][2]    0.935
    _pdbx_struct_oper_list_depositor_info.matrix[1][3]    0.256
    _pdbx_struct_oper_list_depositor_info.matrix[2][1]    0.929
    _pdbx_struct_oper_list_depositor_info.matrix[2][2]    0.153
    _pdbx_struct_oper_list_depositor_info.matrix[2][3]    0.337
    _pdbx_struct_oper_list_depositor_info.matrix[3][1]    0.276
    _pdbx_struct_oper_list_depositor_info.matrix[3][2]    0.321
    _pdbx_struct_oper_list_depositor_info.matrix[3][3]   -0.906
    _pdbx_struct_oper_list_depositor_info.vector[1]      -8.253
    _pdbx_struct_oper_list_depositor_info.vector[2]     -11.743
    _pdbx_struct_oper_list_depositor_info.vector[3]      -1.782
    _pdbx_struct_oper_list_depositor_info.type    'point symmetry operation'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_oper_list_depositor_info
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.id
   _item_description.description  
;              This identifier code must uniquely identify a
               record in the PDBX_STRUCT_OPER_LIST_DEPOSITOR_INFO list.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.id"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.type
   _item_description.description  "              A code to indicate the type of operator."
   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.type"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "identity operation"  
     "point symmetry operation"  
     "helical symmetry operation"  
     "crystal symmetry operation"  
     "3D crystal symmetry operation"  
     "2D crystal symmetry operation"  
     "transform to point frame"  
     "transform to helical frame"  
     "transform to crystal frame"  
     "transform to 2D crystal frame"  
     "transform to 3D crystal frame"  
     "build point asymmetric unit"  
     "build helical asymmetric unit"  
     "build 2D crystal asymmetric unit"  
     "build 3D crystal asymmetric unit"  
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.name
   _item_description.description  "              A descriptive name for the transformation operation."
   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.name"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     1_555  
     "two-fold rotation"  
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.symmetry_operation
   _item_description.description  "              The symmetry operation corresponding to the transformation operation."
   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.symmetry_operation"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     x,y,z       
     x+1/2,y,-z  
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.matrix[1][1]
   _item_description.description  
;              The [1][1] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.matrix[1][1]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.matrix[1][2]
   _item_description.description  
;              The [1][2] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.matrix[1][2]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.matrix[1][3]
   _item_description.description  
;              The [1][3] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.matrix[1][3]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.matrix[2][1]
   _item_description.description  
;              The [2][1] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.matrix[2][1]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.matrix[2][2]
   _item_description.description  
;              The [2][2] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.matrix[2][2]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.matrix[2][3]
   _item_description.description  
;              The [2][3] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.matrix[2][3]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.matrix[3][1]
   _item_description.description  
;              The [3][1] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.matrix[3][1]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.matrix[3][2]
   _item_description.description  
;              The [3][2] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.matrix[3][2]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.matrix[3][3]
   _item_description.description  
;              The [3][3] element of the 3x3 matrix component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.matrix[3][3]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.vector[1]
   _item_description.description  
;              The [1] element of the three-element vector component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.vector[1]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.vector[2]
   _item_description.description  
;              The [2] element of the three-element vector component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.vector[2]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save__pdbx_struct_oper_list_depositor_info.vector[3]
   _item_description.description  
;              The [3] element of the three-element vector component of the
               transformation operation.
;

   #
   _item.name            "_pdbx_struct_oper_list_depositor_info.vector[3]"
   _item.category_id     pdbx_struct_oper_list_depositor_info
   _item.mandatory_code  no
   #
   _item_sub_category.id  vector
   #
   _item_type.code  float
   #
save_
#
save_pdbx_point_symmetry_depositor_info
   _category.description     
;              Data items in the PDBX_POINT_SYMMETRY_DEPOSITOR_INFO category capture
               depositor provided information related to the archival cateogory
               PDBX_POINT_SYMMETRY.
;

   _category.id              pdbx_point_symmetry_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_point_symmetry_depositor_info.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     symmetry_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_point_symmetry_depositor_info.entry_id              1ABC
    _pdbx_point_symmetry_depositor_info.Schoenflies_symbol    I
    _pdbx_point_symmetry_depositor_info.H-M_notation          532
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_point_symmetry_depositor_info
   #
save_
#
save__pdbx_point_symmetry_depositor_info.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_pdbx_point_symmetry_depositor_info.entry_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_point_symmetry_depositor_info.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__pdbx_point_symmetry_depositor_info.Schoenflies_symbol
   _item_description.description  "              The Schoenflies point symmetry symbol."
   #
   _item.name            "_pdbx_point_symmetry_depositor_info.Schoenflies_symbol"
   _item.category_id     pdbx_point_symmetry_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     I  
     O  
     T  
     C  
     D  
   #
save_
#
save__pdbx_point_symmetry_depositor_info.circular_symmetry
   _item_description.description  "              Rotational n-fold C and D point symmetry."
   #
   _item.name            "_pdbx_point_symmetry_depositor_info.circular_symmetry"
   _item.category_id     pdbx_point_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
save_
#
save__pdbx_point_symmetry_depositor_info.H-M_notation
   _item_description.description  "              The Hermann-Mauguin notation for this point symmetry group."
   #
   _item.name            "_pdbx_point_symmetry_depositor_info.H-M_notation"
   _item.category_id     pdbx_point_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     "I -> 532"  
     "O -> 432"  
     "T -> 23"  
     "Cn -> n (e.g. C5 -> 5)"  
     "Dn -> n22 (n even)"  
     "Dn -> n2  (n odd)"  
   #
save_
#
save__pdbx_point_symmetry_depositor_info.status_flag
   _item_description.description  "              A flag to indicate that this data is relevant to the current entry"
   #
   _item.name            "_pdbx_point_symmetry_depositor_info.status_flag"
   _item.category_id     pdbx_point_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save_pdbx_helical_symmetry_depositor_info
   _category.description     
;              Data items in the PDBX_HELICAL_SYMMETRY_DEPOSITOR_INFO category capture
               depositor provided information related to the archival cateogory
               PDBX_HELICAL_SYMMETRY.
;

   _category.id              pdbx_helical_symmetry_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_helical_symmetry_depositor_info.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     symmetry_group   
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_helical_symmetry_depositor_info.entry_id                    '1ABC'
    _pdbx_helical_symmetry_depositor_info.number_of_operations        35
    _pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits     131.84
    _pdbx_helical_symmetry_depositor_info.rise_per_n_subunits         6.10
    _pdbx_helical_symmetry_depositor_info.n_subunits_divisor          1
    _pdbx_helical_symmetry_depositor_info.dyad_axis                   no
    _pdbx_helical_symmetry_depositor_info.circular_symmetry           1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_helical_symmetry_depositor_info
   #
save_
#
save__pdbx_helical_symmetry_depositor_info.entry_id
   _item_description.description  "              This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_pdbx_helical_symmetry_depositor_info.entry_id"
   _item.category_id     pdbx_helical_symmetry_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_helical_symmetry_depositor_info.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
save_
#
save__pdbx_helical_symmetry_depositor_info.number_of_operations
   _item_description.description  "              Number of operations."
   #
   _item.name            "_pdbx_helical_symmetry_depositor_info.number_of_operations"
   _item.category_id     pdbx_helical_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
save_
#
save__pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits
   _item_description.description  "              Angular rotation (degrees) in N subunits"
   #
   _item.name            "_pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits"
   _item.category_id     pdbx_helical_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_helical_symmetry_depositor_info.rise_per_n_subunits
   _item_description.description  "              Angular rotation (degrees) in N subunits"
   #
   _item.name            "_pdbx_helical_symmetry_depositor_info.rise_per_n_subunits"
   _item.category_id     pdbx_helical_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_helical_symmetry_depositor_info.n_subunits_divisor
   _item_description.description  
;              Number of subunits used in the calculation of rise and
               rotation.
;

   #
   _item.name            "_pdbx_helical_symmetry_depositor_info.n_subunits_divisor"
   _item.category_id     pdbx_helical_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
save_
#
save__pdbx_helical_symmetry_depositor_info.dyad_axis
   _item_description.description  "              Two-fold symmetry perpendicular to the helical axis."
   #
   _item.name            "_pdbx_helical_symmetry_depositor_info.dyad_axis"
   _item.category_id     pdbx_helical_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     no   
     yes  
   #
save_
#
save__pdbx_helical_symmetry_depositor_info.circular_symmetry
   _item_description.description  "              Rotational n-fold symmetry about the helical axis."
   #
   _item.name            "_pdbx_helical_symmetry_depositor_info.circular_symmetry"
   _item.category_id     pdbx_helical_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
save_
#
save__pdbx_helical_symmetry_depositor_info.status_flag
   _item_description.description  "              A flag to indicate that this data is relevant to the current entry"
   #
   _item.name            "_pdbx_helical_symmetry_depositor_info.status_flag"
   _item.category_id     pdbx_helical_symmetry_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save_pdbx_struct_assembly_auth_evidence_depositor_info
   _category.description     
;       Provides author supplied evidentiary support for assemblies
        in pdbx_struct_assembly.
;

   _category.id              pdbx_struct_assembly_auth_evidence_depositor_info
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_assembly_auth_evidence_depositor_info.id"  
     "_pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_struct_assembly_auth_evidence_depositor_info.id
    _pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id
    _pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
    _pdbx_struct_assembly_auth_evidence_depositor_info.details
    1 1 'cross-linking'  .
    2 1 'gel filtration' 'Elutes as a dimer'
    3 2 'cross-linking'  .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_assembly_auth_evidence_depositor_info
   #
save_
#
save__pdbx_struct_assembly_auth_evidence_depositor_info.id
   _item_description.description  "       Identifies a unique record in pdbx_struct_assembly_auth_evidence_depositor_info."
   #
   _item.name            "_pdbx_struct_assembly_auth_evidence_depositor_info.id"
   _item.category_id     pdbx_struct_assembly_auth_evidence_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id
   _item_description.description  "       This item references an assembly in pdbx_struct_assembly"
   #
   _item.name            "_pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id"
   _item.category_id     pdbx_struct_assembly_auth_evidence_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id"
   _item_linked.parent_name  "_pdbx_struct_assembly_depositor_info.id"
   #
save_
#
save__pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
   _item_description.description  "   Provides the experimental method to determine the state of this assembly"
   #
   _item.name            "_pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support"
   _item.category_id     pdbx_struct_assembly_auth_evidence_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "gel filtration"  
     "light scattering"  
     homology  
     "equilibrium centrifugation"  
     "mass spectrometry"  
     SAXS  
     immunoprecipitation  
     "isothermal titration calorimetry"  
     cross-linking  
     "native gel electrophoresis"  
     microscopy  
     "assay for oligomerization"  
     "scanning transmission electron microscopy"  
     "surface plasmon resonance"  
     "fluorescence resonance energy transfer"  
     "NMR relaxation study"  
     "NMR Distance Restraints"  
     "electron microscopy"  
     none  
   #
save_
#
save__pdbx_struct_assembly_auth_evidence_depositor_info.details
   _item_description.description  "   Provides any additional information regarding the evidence of this assembly"
   #
   _item.name            "_pdbx_struct_assembly_auth_evidence_depositor_info.details"
   _item.category_id     pdbx_struct_assembly_auth_evidence_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_solvent_atom_site_mapping
   _category.description     
;   Data items in the PDBX_SOLVENT_ATOM_SITE_MAPPING category records
    mapping information between solvent atoms before and after symmetry
    repositioning.
;

   _category.id              pdbx_solvent_atom_site_mapping
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_solvent_atom_site_mapping.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     atom_group       
     pdbx_group       
   #
   _category_examples.detail  
;
    Example -
;

   _category_examples.case    
;
loop_
_pdbx_solvent_atom_site_mapping.id
_pdbx_solvent_atom_site_mapping.label_atom_id
_pdbx_solvent_atom_site_mapping.label_comp_id
_pdbx_solvent_atom_site_mapping.label_asym_id
_pdbx_solvent_atom_site_mapping.label_seq_id
_pdbx_solvent_atom_site_mapping.label_alt_id
_pdbx_solvent_atom_site_mapping.auth_atom_id
_pdbx_solvent_atom_site_mapping.auth_comp_id
_pdbx_solvent_atom_site_mapping.auth_asym_id
_pdbx_solvent_atom_site_mapping.auth_seq_id
_pdbx_solvent_atom_site_mapping.auth_alt_id
_pdbx_solvent_atom_site_mapping.Cartn_x
_pdbx_solvent_atom_site_mapping.Cartn_y
_pdbx_solvent_atom_site_mapping.Cartn_z
_pdbx_solvent_atom_site_mapping.pre_auth_atom_id
_pdbx_solvent_atom_site_mapping.pre_auth_comp_id
_pdbx_solvent_atom_site_mapping.pre_auth_asym_id
_pdbx_solvent_atom_site_mapping.pre_auth_seq_id
_pdbx_solvent_atom_site_mapping.pre_auth_alt_id
_pdbx_solvent_atom_site_mapping.pre_Cartn_x
_pdbx_solvent_atom_site_mapping.pre_Cartn_y
_pdbx_solvent_atom_site_mapping.pre_Cartn_z
1 . . . . . . . . . . . . . . . . . . . . .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_solvent_atom_site_mapping
   #
save_
#
save__pdbx_solvent_atom_site_mapping.id
   _item_description.description  
;    The value of pdbx_solvent_atom_site_mapping.id must uniquely identify a record in
     the PDBX_SOLVENT_ATOM_SITE_MAPPING list.

     Note that this item need not be a number; it can be any unique
     identifier.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_solvent_atom_site_mapping.label_alt_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.label_alt_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.label_asym_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.label_asym_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.label_atom_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.label_atom_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.label_comp_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.label_comp_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.label_seq_id
   _item_description.description  
;   A component of the atom_site identifier.

    This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.label_seq_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.PDB_ins_code
   _item_description.description  
;   Optional atom_site identifier.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.PDB_ins_code"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.pre_auth_asym_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corresponds to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.pre_auth_asym_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_solvent_atom_site_mapping.pre_auth_atom_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corrresponds to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.pre_auth_atom_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_solvent_atom_site_mapping.pre_auth_comp_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corresponds to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.pre_auth_comp_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_solvent_atom_site_mapping.pre_auth_seq_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corresponds to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.pre_auth_seq_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_solvent_atom_site_mapping.pre_PDB_ins_code
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item corresponds to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.pre_PDB_ins_code"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_solvent_atom_site_mapping.pre_auth_alt_id
   _item_description.description  
;   A component of the prior atom_site identifier.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.pre_auth_alt_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_solvent_atom_site_mapping.auth_asym_id
   _item_description.description  
;   A component of the current atom_site identifier.

    This data item corresponds to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.auth_asym_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.auth_atom_id
   _item_description.description  
;   A component of the current atom_site identifier.

    This data item corrresponds to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.auth_atom_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.auth_comp_id
   _item_description.description  
;   A component of the current atom_site identifier.

    This data item corresponds to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.auth_comp_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.auth_seq_id
   _item_description.description  
;   A component of the current atom_site identifier.

    This data item corresponds to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.auth_seq_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_solvent_atom_site_mapping.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.auth_alt_id
   _item_description.description  
;   A component of the current atom_site identifier labeling alternate locations.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.auth_alt_id"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_solvent_atom_site_mapping.occupancy
   _item_description.description  "              The fraction of the atom type present at the current atom site."
   #
   _item.name            "_pdbx_solvent_atom_site_mapping.occupancy"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_solvent_atom_site_mapping.Cartn_x
   _item_description.description  "              The x atom-site coordinate of the solvent position in angstroms."
   #
   _item.name            "_pdbx_solvent_atom_site_mapping.Cartn_x"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_solvent_atom_site_mapping.Cartn_y
   _item_description.description  "              The y atom-site coordinate of the solvent position in angstroms."
   #
   _item.name            "_pdbx_solvent_atom_site_mapping.Cartn_y"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_solvent_atom_site_mapping.Cartn_z
   _item_description.description  "              The z atom-site coordinate of the solvent position in angstroms."
   #
   _item.name            "_pdbx_solvent_atom_site_mapping.Cartn_z"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_solvent_atom_site_mapping.pre_Cartn_x
   _item_description.description  "              The prior x atom-site coordinate of the solvent position in angstroms."
   #
   _item.name            "_pdbx_solvent_atom_site_mapping.pre_Cartn_x"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_solvent_atom_site_mapping.pre_Cartn_y
   _item_description.description  "              The prior y atom-site coordinate of the solvent position in angstroms."
   #
   _item.name            "_pdbx_solvent_atom_site_mapping.pre_Cartn_y"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_solvent_atom_site_mapping.pre_Cartn_z
   _item_description.description  "              The prior z atom-site coordinate of the solvent position in angstroms."
   #
   _item.name            "_pdbx_solvent_atom_site_mapping.pre_Cartn_z"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_solvent_atom_site_mapping.symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               target solvent atom
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.symmetry"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
   _item_examples.case    7_645
   _item_examples.detail  "7th symm. posn.; +a on x; -b on y"
   #
save_
#
save__pdbx_solvent_atom_site_mapping.symmetry_as_xyz
   _item_description.description  
;  The symmetry applied to the target solvent atom.  The symmetry equivalent position
   is given in the 'xyz' representation.
;

   #
   _item.name            "_pdbx_solvent_atom_site_mapping.symmetry_as_xyz"
   _item.category_id     pdbx_solvent_atom_site_mapping
   _item.mandatory_code  no
   #
   _item_default.value  x,y,z
   #
   _item_type.code  line
   #
save_
#
save_pdbx_molecule_features_depositor_info
   _category.description     
;              Data items in the PDBX_MOLECULE_FEATURES_DEPOSITOR_INFO  category capture
               depositor provided information related to the archival cateogory
               PDBX_MOLECULE_FEATURES.
;

   _category.id              pdbx_molecule_features_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_molecule_features_depositor_info.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
 loop_
 _pdbx_molecule_features_depositor_info.entity_id
 _pdbx_molecule_features_depositor_info.name
 _pdbx_molecule_features_depositor_info.type
 _pdbx_molecule_features_depositor_info.class
  1  "Actinomycin D" "Antitumor Antibiotic"  "polypeptide antibiotic"
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_molecule_features_depositor_info
   #
save_
#
save__pdbx_molecule_features_depositor_info.entity_id
   _item_description.description  
;               The value of _pdbx_molecule_features_depositor_info.entity_id is a reference to
                to the entity identifier for this molecule.
;

   #
   _item.name            "_pdbx_molecule_features_depositor_info.entity_id"
   _item.category_id     pdbx_molecule_features_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_molecule_features_depositor_info.class
   _item_description.description  "              Broadly defines the function of the molecule."
   #
   _item.name            "_pdbx_molecule_features_depositor_info.class"
   _item.category_id     pdbx_molecule_features_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     Antibiotic  
     Inhibitor  
     Antitumor  
     "Trypsin inhibitor"  
     "Thrombin inhibitor"  
     Toxin  
     "Enzyme inhibitor"  
     Anticancer  
     Antimicrobial  
     Antifungal  
     Anthelmintic  
     Antiviral  
     Antineoplastic  
     Antiparasitic  
     Antiretroviral  
     Antithrombotic  
     Anticoagulant  
     Chaperone  
     binding  
     Antiinflammatory  
     "CASPASE inhibitor"  
     "Metal transport"  
     "Growth factor"  
     Oxidation-reduction  
     Receptor  
     Immunosuppressant  
     Antagonist  
     Lantibiotics  
     Metabolism  
     Unknown  
   #
save_
#
save__pdbx_molecule_features_depositor_info.type
   _item_description.description  "              Defines the structural classification of the molecule."
   #
   _item.name            "_pdbx_molecule_features_depositor_info.type"
   _item.category_id     pdbx_molecule_features_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_examples.case
     peptide-like  
     macrolide     
   #
   loop_
   _item_enumeration.value
     macrolide  
     "amino acid"  
     non-polymer  
     peptide-like  
     aminoglycoside  
     anthracycline  
     oligosaccharide  
     polysaccharide  
     oligopeptide  
     polypeptide  
     lipopeptide  
     glycopeptide  
     ansamycin  
     Quinolone  
     thiolactone  
     thiopeptide  
     heterocyclic  
     polycyclic  
     "cyclic depsipeptide"  
     "cyclic peptide"  
     "cyclic lipopeptide"  
     chromophore  
     chalkophore  
     siderophore  
     peptide-like  
     "imino sugar"  
     "keto acid"  
     lipoglycopeptide  
     nucleoside  
     peptaibol  
     anthraquinone  
   #
save_
#
save__pdbx_molecule_features_depositor_info.name
   _item_description.description  "              A name of the molecule."
   #
   _item.name            "_pdbx_molecule_features_depositor_info.name"
   _item.category_id     pdbx_molecule_features_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  thiostrepton
   #
save_
#
save__pdbx_molecule_features_depositor_info.details
   _item_description.description  "              Additional details describing the molecule."
   #
   _item.name            "_pdbx_molecule_features_depositor_info.details"
   _item.category_id     pdbx_molecule_features_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_chem_comp_instance_depositor_info
   _category.description     
;   Data items in the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO category records
    depositor provided information about the chemical context of component instances.
;

   _category.id              pdbx_chem_comp_instance_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_instance_depositor_info.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example -
;

   _category_examples.case    
;
loop_
 _pdbx_chem_comp_instance_depositor_info.ordinal
 _pdbx_chem_comp_instance_depositor_info.comp_id
 _pdbx_chem_comp_instance_depositor_info.auth_seq_id
 _pdbx_chem_comp_instance_depositor_info.auth_asym_id
 _pdbx_chem_comp_instance_depositor_info.PDB_ins_code
 _pdbx_chem_comp_instance_depositor_info.label_alt_id
 _pdbx_chem_comp_instance_depositor_info.author_provided_flag
 _pdbx_chem_comp_instance_depositor_info.in_polymer_flag
  1 X78 102  W . .  Y N
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_chem_comp_instance_depositor_info
   #
save_
#
save__pdbx_chem_comp_instance_depositor_info.ordinal
   _item_description.description  
;    The value of pdbx_chem_comp_instance_depositor_info.ordinal must uniquely identify a record in
     the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO list.
;

   #
   _item.name            "_pdbx_chem_comp_instance_depositor_info.ordinal"
   _item.category_id     pdbx_chem_comp_instance_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_instance_depositor_info.label_alt_id
   _item_description.description  
;   An element of the chemical component instance identifier.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_chem_comp_instance_depositor_info.label_alt_id"
   _item.category_id     pdbx_chem_comp_instance_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_chem_comp_instance_depositor_info.comp_id
   _item_description.description  
;   An element of the chemical component instance identifier.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_chem_comp_instance_depositor_info.comp_id"
   _item.category_id     pdbx_chem_comp_instance_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_chem_comp_instance_depositor_info.PDB_ins_code
   _item_description.description  
;   Optional element of the chemical component instance identifier.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_chem_comp_instance_depositor_info.PDB_ins_code"
   _item.category_id     pdbx_chem_comp_instance_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_chem_comp_instance_depositor_info.auth_asym_id
   _item_description.description  
;   An element of the chemical component instance identifier.

    This data item corresponds to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_chem_comp_instance_depositor_info.auth_asym_id"
   _item.category_id     pdbx_chem_comp_instance_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_chem_comp_instance_depositor_info.auth_seq_id
   _item_description.description  
;   An element of the chemical component instance identifier.

    This data item corresponds to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_chem_comp_instance_depositor_info.auth_seq_id"
   _item.category_id     pdbx_chem_comp_instance_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_chem_comp_instance_depositor_info.in_polymer_flag
   _item_description.description  "   A flag to indicate if the chemical component instance is a part of a polymer molecule."
   #
   _item.name            "_pdbx_chem_comp_instance_depositor_info.in_polymer_flag"
   _item.category_id     pdbx_chem_comp_instance_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_chem_comp_instance_depositor_info.author_provided_flag
   _item_description.description  "   A flag to indicate if details about this chemical component instance have been provided by the depositor."
   #
   _item.name            "_pdbx_chem_comp_instance_depositor_info.author_provided_flag"
   _item.category_id     pdbx_chem_comp_instance_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_chem_comp_instance_depositor_info.formula
   _item_description.description  
;              The observed formula for the chemical component in the deposited coordinates.
               Formulae are written according to the following rules:

               (1) Only recognized element symbols may be used.

               (2) Each element symbol is followed by a 'count' number. A count
                  of '1' may be omitted.

               (3) A space or parenthesis must separate each cluster of
                  (element symbol + count), but in general parentheses are
                  not used.

               (4) The order of elements depends on whether carbon is
                  present or not. If carbon is present, the order should be:
                  C, then H, then the other elements in alphabetical order
                  of their symbol. If carbon is not present, the elements
                  are listed purely in alphabetic order of their symbol. This
                  is the 'Hill' system used by Chemical Abstracts.
;

   #
   _item.name            "_pdbx_chem_comp_instance_depositor_info.formula"
   _item.category_id     pdbx_chem_comp_instance_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "C18 H19 N7 O8 S"
   #
save_
#
save_pdbx_depui_status_flags
   _category.description     
;              Data items in the PDBX_DEPUI_STATUS_FLAGS category record status
               details used to maintain state within the wwPDB deposition system.
;

   _category.id              pdbx_depui_status_flags
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_depui_status_flags.dep_dataset_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
  _pdbx_depui_status_flags.dep_dataset_id    D_000000
  _pdbx_depui_status_flags.is_grant_funded   Y
  _pdbx_depui_status_flags.has_ncs_data      Y
  _pdbx_depui_status_flags.prediction_target N
  _pdbx_depui_status_flags.primary_citation_status      N
  _pdbx_depui_status_flags.reference_citation_status    N
  _pdbx_depui_status_flags.corresponding_author_status  N
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_depui_status_flags
   #
save_
#
save__pdbx_depui_status_flags.dep_dataset_id
   _item_description.description  "   The internal identifier assigned to each deposition."
   #
   _item.name            "_pdbx_depui_status_flags.dep_dataset_id"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_depui_status_flags.primary_citation_status
   _item_description.description  "   A flag to indicate status about primary citation data."
   #
   _item.name            "_pdbx_depui_status_flags.primary_citation_status"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.corresponding_author_status
   _item_description.description  "   A flag to indicate status about corresponding author data."
   #
   _item.name            "_pdbx_depui_status_flags.corresponding_author_status"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.reference_citation_status
   _item_description.description  "   A flag to indicate status about reference citation data."
   #
   _item.name            "_pdbx_depui_status_flags.reference_citation_status"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.is_grant_funded
   _item_description.description  "   A flag to indicate that the deposition was grant funded."
   #
   _item.name            "_pdbx_depui_status_flags.is_grant_funded"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.has_ncs_data
   _item_description.description  "   A flag to indicate that the deposition includes NCS data."
   #
   _item.name            "_pdbx_depui_status_flags.has_ncs_data"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.prediction_target
   _item_description.description  "   A flag to indicate that this entry is a candidate prediction target."
   #
   _item.name            "_pdbx_depui_status_flags.prediction_target"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.has_helical_symmetry
   _item_description.description  "   A flag to indicate that this entry has helical symmetry"
   #
   _item.name            "_pdbx_depui_status_flags.has_helical_symmetry"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.has_point_symmetry
   _item_description.description  "   A flag to indicate that this entry has point symmetry"
   #
   _item.name            "_pdbx_depui_status_flags.has_point_symmetry"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.has_cyclic_symmetry
   _item_description.description  "   A flag to indicate that this entry has cyclic symmetry"
   #
   _item.name            "_pdbx_depui_status_flags.has_cyclic_symmetry"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.has_accepted_terms_and_conditions
   _item_description.description  "   A flag to indicate the acceptance of wwPDB deposition and annotation terms and conditions."
   #
   _item.name            "_pdbx_depui_status_flags.has_accepted_terms_and_conditions"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.has_viewed_validation_report
   _item_description.description  "   A flag to indicate the viewing the latest validation report."
   #
   _item.name            "_pdbx_depui_status_flags.has_viewed_validation_report"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item.name            "_pdbx_depui_status_flags.has_viewed_validation_report"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.validated_model_file_name
   _item_description.description  "   The last validation report operation, the name of the model file last validated."
   #
   _item.name            "_pdbx_depui_status_flags.validated_model_file_name"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_depui_status_flags.merge_prior_model_file_name
   _item_description.description  "   For the last model merge operation, the name of the model file containing prior data for the current deposition session."
   #
   _item.name            "_pdbx_depui_status_flags.merge_prior_model_file_name"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_depui_status_flags.merge_replace_model_file_name
   _item_description.description  "   For the last model merge operation, the name of the model file containing user provided replacement coordinate and model data."
   #
   _item.name            "_pdbx_depui_status_flags.merge_replace_model_file_name"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_depui_status_flags.merge_output_model_file_name
   _item_description.description  "   For the last model merge operation, the name of the model file containing output from the merge operation."
   #
   _item.name            "_pdbx_depui_status_flags.merge_output_model_file_name"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_depui_status_flags.is_ligand_processing_complete
   _item_description.description  "   A flag to indicate that ligand processing is complete"
   #
   _item.name            "_pdbx_depui_status_flags.is_ligand_processing_complete"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_depui_status_flags.sample_xyz_sequence_alignments_valid
   _item_description.description  "   A flag to indicate that all sample coordinate sequence alignments are valid."
   #
   _item.name            "_pdbx_depui_status_flags.sample_xyz_sequence_alignments_valid"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_depui_status_flags.has_sas_data
   _item_description.description  "   A flag to indicate whether the author has related SAXS/SANS data."
   #
   _item.name            "_pdbx_depui_status_flags.has_sas_data"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.is_sas_deposited
   _item_description.description  "   A flag to indicate whether related SAXS/SANS data is already deposited elsewhere"
   #
   _item.name            "_pdbx_depui_status_flags.is_sas_deposited"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.use_sas_refine
   _item_description.description  "   A flag to indicate whether related SAXS/SANS data were used in refinement"
   #
   _item.name            "_pdbx_depui_status_flags.use_sas_refine"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.merged_fail
   _item_description.description  "   A flag to indicate that merging of new coordinates has failed."
   #
   _item.name            "_pdbx_depui_status_flags.merged_fail"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item.name  "_pdbx_depui_status_flags.merged_fail"
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.post_rel_replacement_reason
   _item_description.description  "   Records reason for author initiated coordinate replacement"
   #
   _item.name            "_pdbx_depui_status_flags.post_rel_replacement_reason"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_depui_status_flags.post_rel_replacement_reason"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _item_enumeration.value
     "Chirality error"  
     "Polymer geometry"  
     "Ligand geometry"  
     "Ligand identity"  
     "Model completeness"  
     "Model orientation/position"  
     "Polymer backbone linkage"  
     "Atomic clashes"  
     "Sequence discrepancy"  
     "Atoms with unrealistic or zero occupancies"  
     "Real space R-factor"  
     "Occupancy of atoms on special symmetry positions"  
     "Missing anisotropic B-factor"  
   #
save_
#
save__pdbx_depui_status_flags.post_rel_replacement_reason_details
   _item_description.description  "   Records additional details for author initiated coordinate replacement"
   #
   _item.name            "_pdbx_depui_status_flags.post_rel_replacement_reason_details"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_depui_status_flags.has_accepted_assemblies
   _item_description.description  "   A flag to indicate that depositor has accepted the presented assemblies."
   #
   _item.name            "_pdbx_depui_status_flags.has_accepted_assemblies"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_status_flags.assembly_inferred
   _item_description.description  "   A flag to indicate whether the assembly annotation has been inferred from a previously annotated entry."
   #
   _item.name            "_pdbx_depui_status_flags.assembly_inferred"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save_pdbx_depui_upload
   _category.description     
;              Data items in the PDBX_DEPUI_UPLOAD category record the
               details of uploaded data files.
;

   _category.id              pdbx_depui_upload
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_depui_upload.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
   loop_
   _pdbx_depui_upload.ordinal
   _pdbx_depui_upload.file_name
   _pdbx_depui_upload.file_type
   _pdbx_depui_upload.file_content_type
   _pdbx_depui_upload.file_size
   _pdbx_depui_upload.valid_flag
   _pdbx_depui_upload.diagnostic_message
   _pdbx_depui_upload.sequence_align
    1  myfile.cif xs-cif 'PDBx/mmCIF model file' 34567 Y ?  ?
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_depui_upload
   #
save_
#
save__pdbx_depui_upload.ordinal
   _item_description.description  "              Ordinal identifier for each update record."
   #
   _item.name            "_pdbx_depui_upload.ordinal"
   _item.category_id     pdbx_depui_upload
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_depui_upload.file_content_type
   _item_description.description  "              The content type of the uploaded file."
   #
   _item.name            "_pdbx_depui_upload.file_content_type"
   _item.category_id     pdbx_depui_upload
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "PDBx/mmCIF model file"  
     "PDB model file"  
     "PDBx/mmCIF structure factor file"  
     other  
   #
save_
#
save__pdbx_depui_upload.file_type
   _item_description.description  "              The internal file type of the uploaded file."
   #
   _item.name            "_pdbx_depui_upload.file_type"
   _item.category_id     pdbx_depui_upload
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     xs-cif  
     other   
   #
save_
#
save__pdbx_depui_upload.file_name
   _item_description.description  "              The name of the uploaded file."
   #
   _item.name            "_pdbx_depui_upload.file_name"
   _item.category_id     pdbx_depui_upload
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_depui_upload.file_size
   _item_description.description  "              The size of the uploaded file in bytes."
   #
   _item.name            "_pdbx_depui_upload.file_size"
   _item.category_id     pdbx_depui_upload
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_depui_upload.valid_flag
   _item_description.description  
;              A flag to indicate if the uploaded data is satisfies a
               preliminary validation criteria.
;

   #
   _item.name            "_pdbx_depui_upload.valid_flag"
   _item.category_id     pdbx_depui_upload
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_upload.diagnostic_message
   _item_description.description  
;              Text of any diagnostic  messages asssociated with the upload processing
               of the input data.
;

   #
   _item.name            "_pdbx_depui_upload.diagnostic_message"
   _item.category_id     pdbx_depui_upload
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_depui_upload.sequence_align
   _item_description.description  "              Some text data item related sequene alignment."
   #
   _item.name            "_pdbx_depui_upload.sequence_align"
   _item.category_id     pdbx_depui_upload
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_depui_validation_status_flags
   _category.description     
;              Data items in the PDBX_DEPUI_VALIDATION_STATUS_FLAGS category record status
               details that assess the status of selected validation diagnostics.
;

   _category.id              pdbx_depui_validation_status_flags
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_depui_validation_status_flags.dep_dataset_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;

  _pdbx_depui_validation_status_flags.dep_dataset_id    D_000000
  _pdbx_depui_validation_status_flags.occupancy_outliers_low   0
  _pdbx_depui_validation_status_flags.occupancy_outliers_high  0
  _pdbx_depui_validation_status_flags.adp_outliers_low         0
  _pdbx_depui_validation_status_flags.solvent_outliers         0
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_depui_validation_status_flags
   #
save_
#
save__pdbx_depui_validation_status_flags.dep_dataset_id
   _item_description.description  "   The internal identifier assigned to each deposition."
   #
   _item.name            "_pdbx_depui_validation_status_flags.dep_dataset_id"
   _item.category_id     pdbx_depui_validation_status_flags
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_depui_validation_status_flags.residual_B_factors_flag
   _item_description.description  "              A flag to indicate if the uploaded data is contains residual B-values"
   #
   _item.name            "_pdbx_depui_validation_status_flags.residual_B_factors_flag"
   _item.category_id     pdbx_depui_validation_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_validation_status_flags.occupancy_outliers_low
   _item_description.description  "   Count of atoms with occupancy values less than 0"
   #
   _item.name            "_pdbx_depui_validation_status_flags.occupancy_outliers_low"
   _item.category_id     pdbx_depui_validation_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
save_
#
save__pdbx_depui_validation_status_flags.occupancy_outliers_high
   _item_description.description  "   Count of atoms with occupancy values greater than 1"
   #
   _item.name            "_pdbx_depui_validation_status_flags.occupancy_outliers_high"
   _item.category_id     pdbx_depui_validation_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
save_
#
save__pdbx_depui_validation_status_flags.adp_outliers_low
   _item_description.description  "   Count of atoms with ADP (B-values) values less than 0"
   #
   _item.name            "_pdbx_depui_validation_status_flags.adp_outliers_low"
   _item.category_id     pdbx_depui_validation_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
save_
#
save__pdbx_depui_validation_status_flags.solvent_outliers
   _item_description.description  "   Count of solvent atoms with anonalous positions."
   #
   _item.name            "_pdbx_depui_validation_status_flags.solvent_outliers"
   _item.category_id     pdbx_depui_validation_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
save_
#
save__pdbx_depui_validation_status_flags.tls_no_aniso
   _item_description.description  
;              A flag to indicate if the uploaded model has TLS records
               but no anisotropic ones.
;

   #
   _item.name            "_pdbx_depui_validation_status_flags.tls_no_aniso"
   _item.category_id     pdbx_depui_validation_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_validation_status_flags.adp_outliers_zero
   _item_description.description  "              A flag to indicate if any isotropic B factors are zero."
   #
   _item.name            "_pdbx_depui_validation_status_flags.adp_outliers_zero"
   _item.category_id     pdbx_depui_validation_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_chem_comp_upload_depositor_info
   _category.description     
;              Data items in the PDBX_CHEM_COMP_UPLOAD_DEPOSITOR_INFO category record
               details of the uploaded files related to depositor provided chemical assignments.
;

   _category.id              pdbx_chem_comp_upload_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_upload_depositor_info.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_

    _pdbx_chem_comp_upload_depositor_info.ordinal
    _pdbx_chem_comp_upload_depositor_info.comp_id
    _pdbx_chem_comp_upload_depositor_info.upload_file_name
    _pdbx_chem_comp_upload_depositor_info.upload_file_type
     1 GNC GNC.gif gif
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_chem_comp_upload_depositor_info
   #
save_
#
save__pdbx_chem_comp_upload_depositor_info.ordinal
   _item_description.description  "              Ordinal index for this category."
   #
   _item.name            "_pdbx_chem_comp_upload_depositor_info.ordinal"
   _item.category_id     pdbx_chem_comp_upload_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_upload_depositor_info.comp_id
   _item_description.description  "              The chemical component identifier used by the depositor to represent this component."
   #
   _item.name            "_pdbx_chem_comp_upload_depositor_info.comp_id"
   _item.category_id     pdbx_chem_comp_upload_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_chem_comp_upload_depositor_info.upload_file_type
   _item_description.description  "              The type of the uploaded file containing information about this component."
   #
   _item.name            "_pdbx_chem_comp_upload_depositor_info.upload_file_type"
   _item.category_id     pdbx_chem_comp_upload_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     CIF    .  
     PDBX   .  
     GIF    .  
     JPG    .  
     JPEG   .  
     PNG    .  
     SDF    .  
     SVG    .  
     TIF    .  
     TIFF   .  
     other  .  
   #
   _pdbx_item_description.name         "_pdbx_chem_comp_upload_depositor_info.upload_file_type"
   _pdbx_item_description.description  "2D chemical drawing file type. Acceptable file formats include Chemdraw and all common image formats (GIF, JPEG, etc)."
   #
save_
#
save__pdbx_chem_comp_upload_depositor_info.upload_file_name
   _item_description.description  "              The name of the uploaded file containing information about this component."
   #
   _item.name            "_pdbx_chem_comp_upload_depositor_info.upload_file_name"
   _item.category_id     pdbx_chem_comp_upload_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save_pdbx_depui_entity_status_flags
   _category.description     
;              Data items in the PDBX_DEPUI_ENTITY_STATUS_FLAGS category record status
               details related to individual entities.
;

   _category.id              pdbx_depui_entity_status_flags
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_depui_entity_status_flags.dep_dataset_id"  
     "_pdbx_depui_entity_status_flags.entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
  _pdbx_depui_entity_status_flags.dep_dataset_id    D_000000
  _pdbx_depui_entity_status_flags.entity_id         1
  _pdbx_depui_entity_status_flags.has_mutation      Y
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_depui_entity_status_flags
   #
save_
#
save__pdbx_depui_entity_status_flags.dep_dataset_id
   _item_description.description  "   The internal identifier assigned to each deposition."
   #
   _item.name            "_pdbx_depui_entity_status_flags.dep_dataset_id"
   _item.category_id     pdbx_depui_entity_status_flags
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_depui_entity_status_flags.entity_id
   _item_description.description  "   A reference to the _entity.id in the ENTITY_POLY category"
   #
   _item.name            "_pdbx_depui_entity_status_flags.entity_id"
   _item.category_id     pdbx_depui_entity_status_flags
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_depui_entity_status_flags.has_mutation
   _item_description.description  "   A flag to indicate that the entity has a mutation."
   #
   _item.name            "_pdbx_depui_entity_status_flags.has_mutation"
   _item.category_id     pdbx_depui_entity_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__pdbx_depui_entity_status_flags.sample_xyz_sequence_alignments_valid
   _item_description.description  "   A flag to indicate that sample and coordinate sequence alignments is valid for this entity"
   #
   _item.name            "_pdbx_depui_entity_status_flags.sample_xyz_sequence_alignments_valid"
   _item.category_id     pdbx_depui_entity_status_flags
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_depui_entity_features
   _category.description     
;              Data items in the PDBX_DEPUI_ENTITY_FEATURES category record status
               details related to the features of individual entities.
;

   _category.id              pdbx_depui_entity_features
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_depui_entity_features.dep_dataset_id"  
     "_pdbx_depui_entity_features.entity_id"  
     "_pdbx_depui_entity_features.type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
  _pdbx_depui_entity_features.dep_dataset_id    D_000000
  _pdbx_depui_entity_features.entity_id         1
  _pdbx_depui_entity_features.type              'Antibiotic/inhibitor'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_depui_entity_features
   #
save_
#
save__pdbx_depui_entity_features.dep_dataset_id
   _item_description.description  "   The internal identifier assigned to each deposition."
   #
   _item.name            "_pdbx_depui_entity_features.dep_dataset_id"
   _item.category_id     pdbx_depui_entity_features
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_depui_entity_features.entity_id
   _item_description.description  "   A reference to the _entity.id in the ENTITY category"
   #
   _item.name            "_pdbx_depui_entity_features.entity_id"
   _item.category_id     pdbx_depui_entity_features
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_depui_entity_features.type
   _item_description.description  "    A flag to indicate the molecule class for the entity."
   #
   _item.name            "_pdbx_depui_entity_features.type"
   _item.category_id     pdbx_depui_entity_features
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     Chimera  
     Antibiotic/inhibitor  
     Carbohydrate  
     "None of these"  
   #
save_
#
save_pdbx_deposition_message_info
   _category.description     
;              Data items in the PDBX_DEPOSITION_MESSAGE_INFO category record internal messages
               within the depositon and annotation system.
;

   _category.id              pdbx_deposition_message_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_deposition_message_info.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
#
loop_
_pdbx_deposition_message_info.ordinal
_pdbx_deposition_message_info.message_id
_pdbx_deposition_message_info.deposition_data_set_id
_pdbx_deposition_message_info.timestamp
_pdbx_deposition_message_info.sender
_pdbx_deposition_message_info.content_type
_pdbx_deposition_message_info.content_value
_pdbx_deposition_message_info.parent_message_id
_pdbx_deposition_message_info.message_subject
_pdbx_deposition_message_info.message_text
_pdbx_deposition_message_info.message_type
_pdbx_deposition_message_info.send_status
   1  83ae9530-194c-4360-93d2-90598491012a  D_000000  "2013-08-15 12:49:26"  depositor  report  validation  83ae9530-194c-4360-93d2-90598491012a
      "Response to validation report"
 ;          All of the C-alpha and C-beta atom coordinates have gone missing.
            We looked all over the lab and could not find them.  There were a few reflections that
            we misplaced earlier.   We are hoping that we will find these data before the manuscript
            is reviewed.
 ;
  text  draft
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_deposition_message_info
   #
save_
#
save__pdbx_deposition_message_info.ordinal
   _item_description.description  "   Ordinal index for the each message."
   #
   _item.name            "_pdbx_deposition_message_info.ordinal"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_deposition_message_info.deposition_data_set_id
   _item_description.description  "   The internal identifier assigned to each deposition."
   #
   _item.name            "_pdbx_deposition_message_info.deposition_data_set_id"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_deposition_message_info.message_id
   _item_description.description  "   The internal identifier assigned to each message."
   #
   _item.name            "_pdbx_deposition_message_info.message_id"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_deposition_message_info.timestamp
   _item_description.description  "   A the date and time of message creation."
   #
   _item.name            "_pdbx_deposition_message_info.timestamp"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_deposition_message_info.sender
   _item_description.description  "   A the message creator."
   #
   _item.name            "_pdbx_deposition_message_info.sender"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_deposition_message_info.content_type
   _item_description.description  "   A the message content type or class."
   #
   _item.name            "_pdbx_deposition_message_info.content_type"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_deposition_message_info.content_value
   _item_description.description  "   A the specific value of the content type or class"
   #
   _item.name            "_pdbx_deposition_message_info.content_value"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_deposition_message_info.parent_message_id
   _item_description.description  "   The identifier of the parent message or the message to which the current message responds."
   #
   _item.name            "_pdbx_deposition_message_info.parent_message_id"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_deposition_message_info.message_subject
   _item_description.description  "   The subject text of the message."
   #
   _item.name            "_pdbx_deposition_message_info.message_subject"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_deposition_message_info.message_text
   _item_description.description  "   The body of the message."
   #
   _item.name            "_pdbx_deposition_message_info.message_text"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_deposition_message_info.message_type
   _item_description.description  "   The message type."
   #
   _item.name            "_pdbx_deposition_message_info.message_type"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  text
   #
save_
#
save__pdbx_deposition_message_info.send_status
   _item_description.description  "   The message status."
   #
   _item.name            "_pdbx_deposition_message_info.send_status"
   _item.category_id     pdbx_deposition_message_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  draft
   #
save_
#
save_pdbx_deposition_message_file_reference
   _category.description     
;              Data items in the PDBX_DEPOSITION_MESSAGE_FILE_REFERENCE category record details of
               files references associated with messages defined in the PDBX_DEPOSITION_MESSAGE_INFO
	       data category.
;

   _category.id              pdbx_deposition_message_file_reference
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_deposition_message_file_reference.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
#
loop_
_pdbx_deposition_message_file_reference.ordinal
_pdbx_deposition_message_file_reference.message_id
_pdbx_deposition_message_file_reference.deposition_data_set_id
_pdbx_deposition_message_file_reference.content_type
_pdbx_deposition_message_file_reference.content_format
_pdbx_deposition_message_file_reference.partition_number
_pdbx_deposition_message_file_reference.version_id
_pdbx_deposition_message_file_reference.storage_type
   1  8bf7a60b-066d-4fff-8ee9-c5b820e19b3c  D_000000  model-annotate  pdbx  1  1  archive
   2  8bf7a60b-066d-4fff-8ee9-c5b820e19b3c  D_000000  model-annotate  pdbx  1  1  archive

#
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_deposition_message_file_reference
   #
save_
#
save__pdbx_deposition_message_file_reference.ordinal
   _item_description.description  "   Ordinal index for the each file reference."
   #
   _item.name            "_pdbx_deposition_message_file_reference.ordinal"
   _item.category_id     pdbx_deposition_message_file_reference
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_deposition_message_file_reference.deposition_data_set_id
   _item_description.description  "   The internal identifier assigned to each deposition."
   #
   _item.name            "_pdbx_deposition_message_file_reference.deposition_data_set_id"
   _item.category_id     pdbx_deposition_message_file_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_deposition_message_file_reference.message_id
   _item_description.description  "   The internal identifier assigned to each message."
   #
   _item.name            "_pdbx_deposition_message_file_reference.message_id"
   _item.category_id     pdbx_deposition_message_file_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_deposition_message_file_reference.content_type
   _item_description.description  "   The content type of the referenced data file."
   #
   _item.name            "_pdbx_deposition_message_file_reference.content_type"
   _item.category_id     pdbx_deposition_message_file_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_deposition_message_file_reference.content_format
   _item_description.description  "   The content format of the referenced data file."
   #
   _item.name            "_pdbx_deposition_message_file_reference.content_format"
   _item.category_id     pdbx_deposition_message_file_reference
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_deposition_message_file_reference.partition_number
   _item_description.description  "   The partition number of the referenced data file."
   #
   _item.name            "_pdbx_deposition_message_file_reference.partition_number"
   _item.category_id     pdbx_deposition_message_file_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_deposition_message_file_reference.version_id
   _item_description.description  "   The version identifier of the referenced data file."
   #
   _item.name            "_pdbx_deposition_message_file_reference.version_id"
   _item.category_id     pdbx_deposition_message_file_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_deposition_message_file_reference.storage_type
   _item_description.description  "   The storate type of the referenced data file."
   #
   _item.name            "_pdbx_deposition_message_file_reference.storage_type"
   _item.category_id     pdbx_deposition_message_file_reference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_pdbx_depui_entry_details
   _category.description     
;              Data items in the PDBX_DEPUI_ENTRY_DETAILS category record
               information required to identify the depositor and route
               deposition to an appropriate processing site.
;

   _category.id              pdbx_depui_entry_details
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_depui_entry_details.dep_dataset_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
  _pdbx_depui_entry_details.dep_dataset_id               D_0000000000
  _pdbx_depui_entry_details.validated_contact_email      'user@host'
  _pdbx_depui_entry_details.experimental_methods         'X-Ray Diffraction'
  _pdbx_depui_entry_details.requested_accession_types    'PDB'
  _pdbx_depui_entry_details.country                      'United States'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_depui_entry_details
   #
save_
#
save__pdbx_depui_entry_details.dep_dataset_id
   _item_description.description  "   The internal identifier assigned to each deposition."
   #
   _item.name            "_pdbx_depui_entry_details.dep_dataset_id"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_depui_entry_details.wwpdb_site_id
   _item_description.description  "   The wwPDB internal site configuration identifier."
   #
   _item.name            "_pdbx_depui_entry_details.wwpdb_site_id"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     WWPDB_DEPLOY_C5               
     WWPDB_DEPLOY_STAGING_RU       
     WWPDB_DEPLOY_ALPHA_RU         
     WWPDB_DEPLOY_TEST_RU          
     WWPDB_DEPLOY_INTERNAL_RU      
     WWPDB_DEPLOY_PRODUCTION_PDBJ  
     WWPDB_DEPLOY_VALSRV_RU        
     WWPDB_DEPLOY_PRODUCTION_RU    
     WWPDB_DEPLOY_PRODUCTION_UCSD  
     WWPDB_DEPLOY_DEVEL_RU         
     WWPDB_DEPLOY_MACOSX           
     WWPDB_DEPLOY_TEST_RU          
     PDBE                          
     BMRB                          
   #
save_
#
save__pdbx_depui_entry_details.experimental_methods
   _item_description.description  "   Comma separated list of supported experimental methods."
   #
   _item.name            "_pdbx_depui_entry_details.experimental_methods"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "X-Ray Diffraction"  
     "Electron Microscopy"  
     "Solution NMR"  
     "Neutron Diffraction"  
     "Electron Crystallography"  
     "Solid-state NMR"  
     "Solution Scattering"  
     "Fiber Diffraction"  
   #
save_
#
save__pdbx_depui_entry_details.requested_accession_types
   _item_description.description  "   Comma separated list of requested accession code types."
   #
   _item.name            "_pdbx_depui_entry_details.requested_accession_types"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     PDB   
     EMDB  
     BMRB  
   #
save_
#
save__pdbx_depui_entry_details.validated_contact_email
   _item_description.description  "   The validated contact e-mail address for the correponding depositor."
   #
   _item.name            "_pdbx_depui_entry_details.validated_contact_email"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  user@domain
   #
save_
#
save__pdbx_depui_entry_details.validated_identifier_ORCID
   _item_description.description  "   The validated contact Open Researcher and Contributor ID (ORCID)."
   #
   _item.name            "_pdbx_depui_entry_details.validated_identifier_ORCID"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  orcid_id
   #
   _item_examples.case  0000-0002-6681-547X
   #
save_
#
save__pdbx_depui_entry_details.country
   _item_description.description  "   The country/region location of the institution submitting the deposition."
   #
   _item.name            "_pdbx_depui_entry_details.country"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "United States"  
     "United Kingdom"  
     Japan  
   #
save_
#
save__pdbx_depui_entry_details.structural_genomics_flag
   _item_description.description  "   A flag to indicate the that the deposition is a contribution from a structural genomics project."
   #
   _item.name            "_pdbx_depui_entry_details.structural_genomics_flag"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     Y  
     N  
   #
save_
#
save__pdbx_depui_entry_details.related_database_name
   _item_description.description  "   The name of the database associated with the related database code."
   #
   _item.name            "_pdbx_depui_entry_details.related_database_name"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     EMDB  
     PDB   
     BMRB  
   #
save_
#
save__pdbx_depui_entry_details.related_database_code
   _item_description.description  "   A database code closely related to the current deposition."
   #
   _item.name            "_pdbx_depui_entry_details.related_database_code"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  1ABC
   #
save_
#
save__pdbx_depui_entry_details.replace_pdb_id
   _item_description.description  "   The PDB ID code of the entry that is superseded by this entry."
   #
   _item.name            "_pdbx_depui_entry_details.replace_pdb_id"
   _item.category_id     pdbx_depui_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  pdbx_PDB_obsoleted_db_id
   #
   _item_examples.case  1ABC
   #
save_
#
save_pdbx_data_processing_status
   _category.description     
;              Data items in the PDBX_DATA_PROCESSING_STATUS category record
               data processing instructions for workflow processing tasks.
;

   _category.id              pdbx_data_processing_status
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_data_processing_status.task_name"  
     "_pdbx_data_processing_status.status"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
   loop_
   _pdbx_data_processing_status.task_name
   _pdbx_data_processing_status.status
    'site'                'skip'
    'link'                'skip'
    'helix'               'skip'
    'solvent position'    'skip'
    'ssbond'              'skip'
    'metal coordination'  'skip'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_data_processing_status
   #
save_
#
save__pdbx_data_processing_status.task_name
   _item_description.description  "   A data processing workflow task name."
   #
   _item.name            "_pdbx_data_processing_status.task_name"
   _item.category_id     pdbx_data_processing_status
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     site  
     link  
     helix  
     "metal coordination"  
     sheet  
     "solvent position"  
     ssbond  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_data_processing_status.task_name"  link                  .  
     "_pdbx_data_processing_status.task_name"  site                  .  
     "_pdbx_data_processing_status.task_name"  helix                 .  
     "_pdbx_data_processing_status.task_name"  "metal coordination"  .  
     "_pdbx_data_processing_status.task_name"  sheet                 .  
     "_pdbx_data_processing_status.task_name"  "solvent position"    .  
     "_pdbx_data_processing_status.task_name"  ssbond                .  
   #
save_
#
save__pdbx_data_processing_status.status
   _item_description.description  "   A data processing workflow task status code."
   #
   _item.name            "_pdbx_data_processing_status.status"
   _item.category_id     pdbx_data_processing_status
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  skip
   #
save_
#
save_pdbx_entity_instance_feature
   _category.description     
;              Data items in the pdbx_entity_instance_feature category records
               special features of selected entity instances.
;

   _category.id              pdbx_entity_instance_feature
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_instance_feature.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_entity_instance_feature.ordinal        1
    _pdbx_entity_instance_feature.comp_id        Q20
    _pdbx_entity_instance_feature.auth_asym_id   A
    _pdbx_entity_instance_feature.feature_type           'SUBJECT OF INVESTIGATION'
    _pdbx_entity_instance_feature.auth_seq_num   47
    _pdbx_entity_instance_feature.auth_comp_id   R77
;

   #
save_
#
save__pdbx_entity_instance_feature.details
   _item_description.description  "             Special structural details about this entity instance."
   #
   _item.name            "_pdbx_entity_instance_feature.details"
   _item.category_id     pdbx_entity_instance_feature
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_instance_feature.feature_type
   _item_description.description  "              A feature type associated with entity instance."
   #
   _item.name            "_pdbx_entity_instance_feature.feature_type"
   _item.category_id     pdbx_entity_instance_feature
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "SUBJECT OF INVESTIGATION"  
     "NO FUNCTIONAL ROLE"  
     OTHER  
   #
save_
#
save__pdbx_entity_instance_feature.auth_asym_id
   _item_description.description  "              Author instance identifier (formerly PDB Chain ID)"
   #
   _item.name            "_pdbx_entity_instance_feature.auth_asym_id"
   _item.category_id     pdbx_entity_instance_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_pdbx_entity_instance_feature.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_entity_instance_feature.asym_id
   _item_description.description  "              Instance identifier for this entity."
   #
   _item.name            "_pdbx_entity_instance_feature.asym_id"
   _item.category_id     pdbx_entity_instance_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_linked.child_name   "_pdbx_entity_instance_feature.asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_entity_instance_feature.auth_seq_num
   _item_description.description  
;
               Author provided residue number.
;

   #
   _item.name            "_pdbx_entity_instance_feature.auth_seq_num"
   _item.category_id     pdbx_entity_instance_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_entity_instance_feature.seq_num
   _item_description.description  
;
               Position in the sequence.
;

   #
   _item.name            "_pdbx_entity_instance_feature.seq_num"
   _item.category_id     pdbx_entity_instance_feature
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_linked.child_name   "_pdbx_entity_instance_feature.seq_num"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
save_
#
save__pdbx_entity_instance_feature.comp_id
   _item_description.description  
;
               Chemical component identifier
;

   #
   _item.name            "_pdbx_entity_instance_feature.comp_id"
   _item.category_id     pdbx_entity_instance_feature
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     NAG  
     ATP  
   #
   _item_linked.child_name   "_pdbx_entity_instance_feature.comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_entity_instance_feature.auth_comp_id
   _item_description.description  
;
               The author provided chemical component identifier
;

   #
   _item.name            "_pdbx_entity_instance_feature.auth_comp_id"
   _item.category_id     pdbx_entity_instance_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     NAG  
     ATP  
   #
   _item_linked.child_name   "_pdbx_entity_instance_feature.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_entity_instance_feature.ordinal
   _item_description.description  
;
               An ordinal index for this category
;

   #
   _item.name            "_pdbx_entity_instance_feature.ordinal"
   _item.category_id     pdbx_entity_instance_feature
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save_pdbx_entity_src_gen_depositor_info
   _category.description     
;              Data items in the PDBX_ENTITY_SRC_GEN_DEPOSITOR_INFO category record details of
               the source from which the entity was obtained in cases
               where the source was genetically manipulated.  The
               following are treated separately:  items pertaining to the tissue
               from which the gene was obtained, items pertaining to the host
               organism for gene expression and items pertaining to the actual
               producing organism (plasmid).
;

   _category.id              pdbx_entity_src_gen_depositor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_src_gen_depositor_info.src_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
   #
   _category_examples.detail  
;
    Example  - Fusion protein case- 3L2J

    Fusion protein of maltose-binding periplasmic protein and
    parathyroid hormone/parathyroid hormone-related peptide receptor.
;

   _category_examples.case    
;
    loop_
    _pdbx_entity_src_gen_depositor_info.src_id
    _pdbx_entity_src_gen_depositor_info.entity_id
    _pdbx_entity_src_gen_depositor_info.beg_seq_num
    _pdbx_entity_src_gen_depositor_info.end_seq_num
    _pdbx_entity_src_gen_depositor_info.gene_src_scientific_name
    _pdbx_entity_src_gen_depositor_info.gene_src_gene
    _pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id
    _pdbx_entity_src_gen_depositor_info.host_org_scientific_name
    _pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id
    _pdbx_entity_src_gen_depositor_info.host_org_strain
    _pdbx_entity_src_gen_depositor_info.host_org_vector_type
    _pdbx_entity_src_gen_depositor_info.plasmid_name
    1 1  1   364 'Escherichia coli'    'b4034, JW3994'   83333  'Escherichia coli' 562 ? plasmid pGEX6p-2RBS
    2 1  365 370 'synthetic construct'  ?                32630  'Escherichia coli' 562 ? plasmid pGEX6p-2RBS
    3 1  371 529 'Homo sapiens'        'malE, PTHR1'     9606   'Escherichia coli' 562 ? plasmid pGEX6p-2RBS
    4 1  530 535 'synthetic construct'  ?                32630  'Escherichia coli' 562 ? plasmid pGEX6p-2RBS
;

   #
   _pdbx_category_context.type         RCSB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_src_gen_depositor_info
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.src_id
   _item_description.description  "              This data item is an ordinal identifier for entity_src_gen data records."
   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.src_id"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.entity_id
   _item_description.description  
;              The entity id for this chimeric entity.

               This data item is a pointer to _entity_poly_seq.entity_id
               in the ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.entity_id"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.seq_type
   _item_description.description  "              This data item povides additional information about the sequence type."
   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.seq_type"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "N-terminal tag"  
     "C-terminal tag"  
     "Biological sequence"  
     Linker  
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.beg_seq_num
   _item_description.description  
;              The beginning polymer sequence position for the polymer section corresponding
               to this source.

               A reference to the sequence position in the entity_poly category.
;

   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.beg_seq_num"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.end_seq_num
   _item_description.description  
;              The ending polymer sequence position for the polymer section corresponding
               to this source.

               A reference to the sequence position in the entity_poly category.
;

   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.end_seq_num"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.gene_src_gene
   _item_description.description  "              Identifies the gene."
   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.gene_src_gene"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.gene_src_scientific_name
   _item_description.description  "              Scientific name of the organism."
   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.gene_src_scientific_name"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
ESCHERICHIA COLI
HOMO SAPIENS
SACCHAROMYCES CEREVISIAE
;

   #
save_
#
save__pdbx_entity_src_gen_depositor_info.host_org_gene
   _item_description.description  "              Specific gene which expressed the molecule."
   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.host_org_gene"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "HIV-1 POL"  
     GLNS7  
     "U1A (2-98, Y31H, Q36R)"  
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.host_org_scientific_name
   _item_description.description  
;       The scientific name of the organism that served as host for the
        production of the entity. Where full details of the protein
        production are available it would be expected that this item
        would be derived from _entity_src_gen_express.host_org_scientific_name
        or via _entity_src_gen_express.host_org_tax_id
;

   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.host_org_scientific_name"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "ESCHERICHIA COLI"  
     "SACCHAROMYCES CEREVISIAE"  
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.host_org_strain
   _item_description.description  
;
               The strain of the organism in which the entity was
               expressed.
;

   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.host_org_strain"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  AR120
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id
   _item_description.description  
;  NCBI Taxonomy identifier for the gene source organism.

   Reference:

   Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
   Tatusova TA, Rapp BA (2000). Database resources of the National
   Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
   1;28(1):10-4

   Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
   Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
;

   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id
   _item_description.description  
;  NCBI Taxonomy identifier for the expression system organism.

   Reference:

   Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
   Tatusova TA, Rapp BA (2000). Database resources of the National
   Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
   1;28(1):10-4

   Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
   Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
;

   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.host_org_vector_type
   _item_description.description  
; Identifies the type of vector used (plasmid, virus, or cosmid).
  Where full details of the protein production are available it
  would be expected that this item would be derived from
  _entity_src_gen_express.vector_type.
;

   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.host_org_vector_type"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     COSMID   
     PLASMID  
   #
save_
#
save__pdbx_entity_src_gen_depositor_info.plasmid_name
   _item_description.description  
;       The name of the plasmid that produced the entity in the host
        organism. Where full details of the protein production are available
        it would be expected that this item would be derived from
        _pdbx_construct.name of the construct pointed to from
        _entity_src_gen_express.plasmid_id.
;

   #
   _item.name            "_pdbx_entity_src_gen_depositor_info.plasmid_name"
   _item.category_id     pdbx_entity_src_gen_depositor_info
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     pET3C     
     pT123sab  
   #
save_
#
save__atom_type.pdbx_scat_Cromer_Mann_a5
   _item_description.description  
;              Scattering-factor coefficient a5, used to calculate electron
               elastic atomic scattering factors for the defined atom type.

               Electron Elastic Scattering Factors Ref:
                   International Tables for X-ray Crystallography (2006).
                   Vol. C, Table 4.3.2.2, pp. 282-283.

               Cromer_Mann equation Ref:
                   International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.pdbx_scat_Cromer_Mann_a5"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.pdbx_scat_Cromer_Mann_b5"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.pdbx_scat_Cromer_Mann_b5
   _item_description.description  
;              Scattering-factor coefficient b5, used to calculate electron
               elastic atomic scattering factors for the defined atom type.

               Electron Elastic Scattering Factors Ref:
                   International Tables for X-ray Crystallography (2006).
                   Vol. C, Table 4.3.2.2, pp. 282-283.

               Cromer_Mann equation Ref:
                   International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.pdbx_scat_Cromer_Mann_b5"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.pdbx_scat_Cromer_Mann_a5"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.pdbx_scat_Cromer_Mann_a6
   _item_description.description  
;              Scattering-factor coefficient a6, used to calculate electron
               elastic atomic scattering factors for the defined atom type.

               Electron Elastic Scattering Factors Ref:
                   International Tables for X-ray Crystallography (2006).
                   Vol. C, Table 4.3.2.2, pp. 282-283.

               Cromer_Mann equation Ref:
                   International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.pdbx_scat_Cromer_Mann_a6"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.pdbx_scat_Cromer_Mann_a5"  
     "_atom_type.pdbx_scat_Cromer_Mann_b5"  
     "_atom_type.pdbx_scat_Cromer_Mann_b6"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.pdbx_scat_Cromer_Mann_b6
   _item_description.description  
;              Scattering-factor coefficient b6, used to calculate electron
               elastic atomic scattering factors for the defined atom type.

               Electron Elastic Scattering Factors Ref:
                   International Tables for X-ray Crystallography (2006).
                   Vol. C, Table 4.3.2.2, pp. 282-283.

               Cromer_Mann equation Ref:
                   International Tables for X-ray Crystallography (1974).
                   Vol. IV, Table 2.2B
                or: International Tables for Crystallography  (2004). Vol. C,
                    Tables 6.1.1.4 and 6.1.1.5.
;

   #
   _item.name            "_atom_type.pdbx_scat_Cromer_Mann_b6"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.pdbx_scat_Cromer_Mann_a5"  
     "_atom_type.pdbx_scat_Cromer_Mann_a6"  
     "_atom_type.pdbx_scat_Cromer_Mann_b5"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  float
   #
save_
#
save__atom_type.pdbx_scat_Z
   _item_description.description  "              Atomic number of atom in scattering amplitude."
   #
   _item.name            "_atom_type.pdbx_scat_Z"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  int
   #
save_
#
save__atom_type.pdbx_N_electrons
   _item_description.description  "              Number of electrons in atom used in scattering factor"
   #
   _item.name            "_atom_type.pdbx_N_electrons"
   _item.category_id     atom_type
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_atom_type.scat_Cromer_Mann_a1"  
     "_atom_type.scat_Cromer_Mann_a2"  
     "_atom_type.scat_Cromer_Mann_a3"  
     "_atom_type.scat_Cromer_Mann_a4"  
     "_atom_type.scat_Cromer_Mann_b1"  
     "_atom_type.scat_Cromer_Mann_b2"  
     "_atom_type.scat_Cromer_Mann_b3"  
     "_atom_type.scat_Cromer_Mann_b4"  
     "_atom_type.scat_Cromer_Mann_c"  
   #
   _item_type.code  int
   #
save_
#
save__refine.pdbx_average_fsc_overall
   _item_description.description  
;    Overall average Fourier Shell Correlation (avgFSC) between model and
     observed structure factors for all reflections.

     The average FSC is a measure of the agreement between observed
     and calculated structure factors.

                sum(N~i~ FSC~i~)
     avgFSC   = ----------------
                sum(N~i~)


     N~i~     = the number of all reflections in the resolution shell i
     FSC~i~   = FSC for all reflections in the i-th resolution shell calculated as:

               (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
     FSC~i~  = -------------------------------------------
               (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^

     |F~o~|   = amplitude of observed structure factor
     |F~c~|   = amplitude of calculated structure factor
     phi~o~   = phase of observed structure factor
     phi~c~   = phase of calculated structure factor
     fom      = figure of merit of the experimental phases.

     Summation of FSC~i~ is carried over all reflections in the resolution shell.

     Summation of avgFSC is carried over all resolution shells.


     Ref:  Rosenthal P.B., Henderson R.
           "Optimal determination of particle orientation, absolute hand,
           and contrast loss in single-particle electron cryomicroscopy.
           Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
;

   #
   _item.name            "_refine.pdbx_average_fsc_overall"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.pdbx_average_fsc_work
   _item_description.description  
;    Average Fourier Shell Correlation (avgFSC) between model and
     observed structure factors for reflections included in refinement.

     The average FSC is a measure of the agreement between observed
     and calculated structure factors.

                      sum(N~i~ FSC~work-i~)
     avgFSC~work~   = ---------------------
                      sum(N~i~)


     N~i~          = the number of working reflections in the resolution shell i
     FSC~work-i~   = FSC for working reflections in the i-th resolution shell calculated as:

                    (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
     FSC~work-i~  = -------------------------------------------
                    (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^

     |F~o~|   = amplitude of observed structure factor
     |F~c~|   = amplitude of calculated structure factor
     phi~o~   = phase of observed structure factor
     phi~c~   = phase of calculated structure factor
     fom      = figure of merit of the experimental phases.

     Summation of FSC~work-i~ is carried over all working reflections in the resolution shell.

     Summation of avgFSC~work~ is carried over all resolution shells.


     Ref:  Rosenthal P.B., Henderson R.
           "Optimal determination of particle orientation, absolute hand,
           and contrast loss in single-particle electron cryomicroscopy.
           Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
;

   #
   _item.name            "_refine.pdbx_average_fsc_work"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine.pdbx_average_fsc_free
   _item_description.description  
;    Average Fourier Shell Correlation (avgFSC) between model and
     observed structure factors for reflections not included in refinement.

     The average FSC is a measure of the agreement between observed
     and calculated structure factors.

                      sum(N~i~ FSC~free-i~)
     avgFSC~free~   = ---------------------
                      sum(N~i~)


     N~i~          = the number of free reflections in the resolution shell i
     FSC~free-i~   = FSC for free reflections in the i-th resolution shell calculated as:

                    (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
     FSC~free-i~  = -------------------------------------------
                    (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^

     |F~o~|   = amplitude of observed structure factor
     |F~c~|   = amplitude of calculated structure factor
     phi~o~   = phase of observed structure factor
     phi~c~   = phase of calculated structure factor
     fom      = figure of merit of the experimental phases.

     Summation of FSC~free-i~ is carried over all free reflections in the resolution shell.

     Summation of avgFSC~free~ is carried over all resolution shells.


     Ref:  Rosenthal P.B., Henderson R.
           "Optimal determination of particle orientation, absolute hand,
           and contrast loss in single-particle electron cryomicroscopy.
           Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
;

   #
   _item.name            "_refine.pdbx_average_fsc_free"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.pdbx_fsc_work
   _item_description.description  
;    Fourier Shell Correlation (FSC) between model and
     observed structure factors for reflections included in refinement.

     FSC is a measure of the agreement between observed
     and calculated structure factors as complex numbers.

                  (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
     FSC~work~  = --------------------------------------
                  (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^

     |F~o~|   = amplitude of observed structure factor
     |F~c~|   = amplitude of calculated structure factor
     phi~o~   = phase of observed structure factor
     phi~c~   = phase of calculated structure factor
     fom      = figure of merit of the experimental phases.

     Summation is carried over all working reflections in the resolution shell.

     Ref:  Rosenthal P.B., Henderson R.
           "Optimal determination of particle orientation, absolute hand,
           and contrast loss in single-particle electron cryomicroscopy.
           Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
;

   #
   _item.name            "_refine_ls_shell.pdbx_fsc_work"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__refine_ls_shell.pdbx_fsc_free
   _item_description.description  
;    Fourier Shell Correlation (FSC) between model and
     observed structure factors for reflections not included in refinement.

     FSC is a measure of the agreement between observed
     and calculated structure factors as complex numbers.

                  (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
     FSC~free~  = --------------------------------------
                  (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^

     |F~o~|   = amplitude of observed structure factor
     |F~c~|   = amplitude of calculated structure factor
     phi~o~   = phase of observed structure factor
     phi~c~   = phase of calculated structure factor
     fom      = figure of merit of the experimental phases.

     Summation is carried over all free reflections in the resolution shell.

     Ref:  Rosenthal P.B., Henderson R.
           "Optimal determination of particle orientation, absolute hand,
           and contrast loss in single-particle electron cryomicroscopy.
           Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
;

   #
   _item.name            "_refine_ls_shell.pdbx_fsc_free"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save_pdbx_chem_comp_model
   _category.description     
;              Data items in the PDBX_CHEM_COMP_MODEL category give details about each
               of the chemical component model instances.
;

   _category.id              pdbx_chem_comp_model
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_model.id"
   #
   loop_
   _category_group.id
     inclusive_group        
     chem_comp_model_group  
     pdbx_group             
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_model.id
    _pdbx_chem_comp_model.comp_id
    M_ZZV_00001 ZZV
;

   #
save_
#
save__pdbx_chem_comp_model.id
   _item_description.description  
;              The value of _pdbx_chem_comp_model.id must uniquely identify each
               model instance the PDBX_CHEM_COMP_MODEL list.
;

   #
   _item.name            "_pdbx_chem_comp_model.id"
   _item.category_id     pdbx_chem_comp_model
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_examples.case  M_ABC_00001
   #
save_
#
save__pdbx_chem_comp_model.comp_id
   _item_description.description  "              An identifier for chemical component definition."
   #
   _item.name            "_pdbx_chem_comp_model.comp_id"
   _item.category_id     pdbx_chem_comp_model
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_examples.case  ABC
   #
save_
#
save_pdbx_chem_comp_model_atom
   _category.description     
;              Data items in the PDBX_CHEM_COMP_MODEL_ATOM category record coordinates
               for the chemical component model instance.
;

   _category.id              pdbx_chem_comp_model_atom
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_model_atom.model_id"  
     "_pdbx_chem_comp_model_atom.atom_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     chem_comp_model_group  
     pdbx_group             
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
 loop_
 _pdbx_chem_comp_model_atom.model_id
 _pdbx_chem_comp_model_atom.atom_id
 _pdbx_chem_comp_model_atom.type_symbol
 _pdbx_chem_comp_model_atom.charge
 _pdbx_chem_comp_model_atom.model_Cartn_x
 _pdbx_chem_comp_model_atom.model_Cartn_y
 _pdbx_chem_comp_model_atom.model_Cartn_z
 _pdbx_chem_comp_model_atom.ordinal_id
 M_ZZV_00001 CAA  C 0  2.180   6.561  8.402  1
 M_ZZV_00001 CAB  C 0  5.709   6.659  8.211  2
 M_ZZV_00001 OAC  O 0  1.912  12.185 12.303  3
 M_ZZV_00001 OAD  O 0  4.002   7.560  6.491  4
 M_ZZV_00001 OAE  O 0  4.992   9.134  8.117  5
 M_ZZV_00001 OAF  O 0  2.970  10.013 13.854  6
 M_ZZV_00001 FAG  F 0 -3.392  12.249  6.995  7
 M_ZZV_00001 CAH  C 0  4.361   5.472 12.379  8
 M_ZZV_00001 CAI  C 0  4.277   6.182 13.595  9
 M_ZZV_00001 CAJ  C 0 -2.132  12.408  8.958  10
 M_ZZV_00001 CAK  C 0 -1.112  12.651  6.807  11
 M_ZZV_00001 CAL  C 0 -0.902  12.579  9.557  12
 M_ZZV_00001 CAM  C 0  0.139  12.801  7.421  13
 M_ZZV_00001 CAN  C 0  4.004   6.101 11.237  14
 # ------------abbreviated --------------
;

   #
save_
#
save__pdbx_chem_comp_model_atom.atom_id
   _item_description.description  
;              The value of _pdbx_chem_comp_model_atom.atom_id uniquely identifies
               each atom in the PDBX_CHEM_COMP_MODEL_ATOM list.
;

   #
   _item.name            "_pdbx_chem_comp_model_atom.atom_id"
   _item.category_id     pdbx_chem_comp_model_atom
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_chem_comp_model_atom.ordinal_id
   _item_description.description  
;              The value of _pdbx_chem_comp_model_atom.ordinal_id is an
               ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_ATOM list.
;

   #
   _item.name            "_pdbx_chem_comp_model_atom.ordinal_id"
   _item.category_id     pdbx_chem_comp_model_atom
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_model_atom.model_id
   _item_description.description  
;              This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL
               category.
;

   #
   _item.name            "_pdbx_chem_comp_model_atom.model_id"
   _item.category_id     pdbx_chem_comp_model_atom
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_model_atom.model_id"
   _item_linked.parent_name  "_pdbx_chem_comp_model.id"
   #
save_
#
save__pdbx_chem_comp_model_atom.charge
   _item_description.description  
;              The net integer charge assigned to this atom. This is the
               formal charge assignment normally found in chemical diagrams.
;

   #
   _item.name            "_pdbx_chem_comp_model_atom.charge"
   _item.category_id     pdbx_chem_comp_model_atom
   _item.mandatory_code  no
   #
   _item_default.value  0
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      8   8  
      8  -8  
     -8  -8  
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
   _item_examples.detail
      1  "for an ammonium nitrogen"  
     -1  "for a chloride ion"  
   #
save_
#
save__pdbx_chem_comp_model_atom.model_Cartn_x
   _item_description.description  
;              The x component of the coordinates for this atom in this
               component model specified as orthogonal angstroms.
;

   #
   _item.name            "_pdbx_chem_comp_model_atom.model_Cartn_x"
   _item.category_id     pdbx_chem_comp_model_atom
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_chem_comp_model_atom.model_Cartn_y"  
     "_pdbx_chem_comp_model_atom.model_Cartn_z"  
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_chem_comp_model_atom.model_Cartn_y
   _item_description.description  
;              The y component of the coordinates for this atom in this
               component model specified as orthogonal angstroms.
;

   #
   _item.name            "_pdbx_chem_comp_model_atom.model_Cartn_y"
   _item.category_id     pdbx_chem_comp_model_atom
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_chem_comp_model_atom.model_Cartn_x"  
     "_pdbx_chem_comp_model_atom.model_Cartn_z"  
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_chem_comp_model_atom.model_Cartn_z
   _item_description.description  
;              The z component of the coordinates for this atom in this
               component model specified as orthogonal angstroms.
;

   #
   _item.name            "_pdbx_chem_comp_model_atom.model_Cartn_z"
   _item.category_id     pdbx_chem_comp_model_atom
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_chem_comp_model_atom.model_Cartn_x"  
     "_pdbx_chem_comp_model_atom.model_Cartn_y"  
   #
   _item_sub_category.id  cartesian_coordinate
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_chem_comp_model_atom.type_symbol
   _item_description.description  
;              The code used to identify the atom species representing
               this atom type. Normally this code is the element
               symbol.
;

   #
   _item.name            "_pdbx_chem_comp_model_atom.type_symbol"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     C  
     N  
     O  
   #
save_
#
save_pdbx_chem_comp_model_bond
   _category.description     
;              Data items in the PDBX_CHEM_COMP_MODEL_BOND category record details about
               the bonds between atoms in a chemical component model instance.
;

   _category.id              pdbx_chem_comp_model_bond
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_model_bond.model_id"  
     "_pdbx_chem_comp_model_bond.atom_id_1"  
     "_pdbx_chem_comp_model_bond.atom_id_2"  
   #
   loop_
   _category_group.id
     inclusive_group        
     chem_comp_model_group  
     pdbx_group             
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
#
 loop_
 _pdbx_chem_comp_model_bond.model_id
 _pdbx_chem_comp_model_bond.atom_id_1
 _pdbx_chem_comp_model_bond.atom_id_2
 _pdbx_chem_comp_model_bond.value_order
 _pdbx_chem_comp_model_bond.ordinal_id
 M_ZZV_00001 CAA NBA  SING 1
 M_ZZV_00001 CAA HAA  SING 2
 M_ZZV_00001 CAA HAAA SING 3
 M_ZZV_00001 CAA HAAB SING 4
 M_ZZV_00001 CAB SBC  SING 5
 M_ZZV_00001 CAB HAB  SING 6
 M_ZZV_00001 CAB HABA SING 7
 M_ZZV_00001 CAB HABB SING 8
 M_ZZV_00001 OAC CAR  DOUB 9
 M_ZZV_00001 OAD SBC  DOUB 10
 M_ZZV_00001 OAE SBC  DOUB 11
 M_ZZV_00001 OAF CAU  SING 12
 M_ZZV_00001 OAF HOAF SING 13
 M_ZZV_00001 FAG CAS  SING 14
 M_ZZV_00001 CAH CAI  DOUB 15
 M_ZZV_00001 CAH CAN  SING 16
 M_ZZV_00001 CAH HAH  SING 17
 M_ZZV_00001 CAI NAQ  SING 18
 M_ZZV_00001 CAI HAI  SING 19
 # --- abbreviated ----
;

   #
save_
#
save__pdbx_chem_comp_model_bond.atom_id_1
   _item_description.description  
;              The ID of the first of the two atoms that define the bond.

               This data item is a pointer to _pdbx_chem_comp_model_atom.atom_id in the
               PDBX_CHEM_COMP_MODEL_ATOM category.
;

   #
   _item.name            "_pdbx_chem_comp_model_bond.atom_id_1"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_dependent.dependent_name  "_pdbx_chem_comp_model_bond.atom_id_2"
   #
   _item_linked.child_name   "_pdbx_chem_comp_model_bond.atom_id_1"
   _item_linked.parent_name  "_pdbx_chem_comp_model_atom.atom_id"
   #
save_
#
save__pdbx_chem_comp_model_bond.atom_id_2
   _item_description.description  
;              The ID of the second of the two atoms that define the bond.

               This data item is a pointer to _pdbx_chem_comp_model_atom.atom_id in the
               PDBX_CHEM_COMP_MODEL_ATOM category.
;

   #
   _item.name            "_pdbx_chem_comp_model_bond.atom_id_2"
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_dependent.dependent_name  "_pdbx_chem_comp_model_bond.atom_id_1"
   #
   _item_linked.child_name   "_pdbx_chem_comp_model_bond.atom_id_2"
   _item_linked.parent_name  "_pdbx_chem_comp_model_atom.atom_id"
   #
save_
#
save__pdbx_chem_comp_model_bond.model_id
   _item_description.description  
;              This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL
               category.
;

   #
   _item.name            "_pdbx_chem_comp_model_bond.model_id"
   _item.category_id     pdbx_chem_comp_model_bond
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_model_bond.model_id"
   _item_linked.parent_name  "_pdbx_chem_comp_model.id"
   #
save_
#
save__pdbx_chem_comp_model_bond.value_order
   _item_description.description  
;              The value that should be taken as the target for the chemical
               bond associated with the specified atoms, expressed as a bond
               order.
;

   #
   _item.name            "_pdbx_chem_comp_model_bond.value_order"
   _item.category_id     pdbx_chem_comp_model_bond
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     SING  "single bond"  
     DOUB  "double bond"  
     TRIP  "triple bond"  
     QUAD  "quadruple bond"  
     AROM  "aromatic bond"  
     POLY  "polymeric bond"  
     DELO  "delocalized double bond"  
     PI    "pi bond"  
   #
save_
#
save__pdbx_chem_comp_model_bond.ordinal_id
   _item_description.description  
;              The value of _pdbx_chem_comp_model_bond.ordinal_id is an
               ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_BOND list.
;

   #
   _item.name            "_pdbx_chem_comp_model_bond.ordinal_id"
   _item.category_id     pdbx_chem_comp_model_bond
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save_pdbx_chem_comp_model_feature
   _category.description     "             Additional features associated with the chemical component."
   _category.id              pdbx_chem_comp_model_feature
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_model_feature.model_id"  
     "_pdbx_chem_comp_model_feature.feature_name"  
   #
   loop_
   _category_group.id
     inclusive_group        
     chem_comp_model_group  
     pdbx_group             
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
#
 loop_
 _pdbx_chem_comp_model_feature.model_id
 _pdbx_chem_comp_model_feature.feature_name
 _pdbx_chem_comp_model_feature.feature_value
  M_ZZV_00001 experiment_temperature 218.0
  M_ZZV_00001 publication_doi        10.1016/j.bmcl.2008.01.018
  M_ZZV_00001 r_factor               6.92
  M_ZZV_00001 all_atoms_have_sites   Y
  M_ZZV_00001 has_disorder           Y
#
;

   #
save_
#
save__pdbx_chem_comp_model_feature.model_id
   _item_description.description  "              The component model identifier for this feature."
   #
   _item.name            "_pdbx_chem_comp_model_feature.model_id"
   _item.category_id     pdbx_chem_comp_model_feature
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     M_ABC_00001  
     M_ATP_00001  
   #
   _item_linked.child_name   "_pdbx_chem_comp_model_feature.model_id"
   _item_linked.parent_name  "_pdbx_chem_comp_model.id"
   #
save_
#
save__pdbx_chem_comp_model_feature.feature_name
   _item_description.description  "              The component model feature type."
   #
   _item.name            "_pdbx_chem_comp_model_feature.feature_name"
   _item.category_id     pdbx_chem_comp_model_feature
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     experiment_temperature  
     publication_doi         
     r_factor                
     all_atoms_have_sites    
     has_disorder            
   #
save_
#
save__pdbx_chem_comp_model_feature.feature_value
   _item_description.description  "              The component feature value."
   #
   _item.name            "_pdbx_chem_comp_model_feature.feature_value"
   _item.category_id     pdbx_chem_comp_model_feature
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_chem_comp_model_descriptor
   _category.description     
;              Data items in the CHEM_COMP_MODEL_DESCRIPTOR category provide
               string descriptors for component model structures.
;

   _category.id              pdbx_chem_comp_model_descriptor
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_model_descriptor.model_id"  
     "_pdbx_chem_comp_model_descriptor.type"  
   #
   loop_
   _category_group.id
     inclusive_group        
     chem_comp_model_group  
     pdbx_group             
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
loop_
_pdbx_chem_comp_model_descriptor.model_id
_pdbx_chem_comp_model_descriptor.type
_pdbx_chem_comp_model_descriptor.descriptor
  M_ZZV_00001 SMILES            'CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C'
  M_ZZV_00001 SMILES_CANNONICAL 'CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C'
;

   #
save_
#
save__pdbx_chem_comp_model_descriptor.model_id
   _item_description.description  
;              This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL
               category.
;

   #
   _item.name            "_pdbx_chem_comp_model_descriptor.model_id"
   _item.category_id     pdbx_chem_comp_model_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_model_descriptor.model_id"
   _item_linked.parent_name  "_pdbx_chem_comp_model.id"
   #
save_
#
save__pdbx_chem_comp_model_descriptor.descriptor
   _item_description.description  
;              This data item contains the descriptor value for this
               component.
;

   #
   _item.name            "_pdbx_chem_comp_model_descriptor.descriptor"
   _item.category_id     pdbx_chem_comp_model_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_chem_comp_model_descriptor.type
   _item_description.description  "              This data item contains the descriptor type."
   #
   _item.name            "_pdbx_chem_comp_model_descriptor.type"
   _item.category_id     pdbx_chem_comp_model_descriptor
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     SMILES_CANONICAL  "Canonical SMILES descriptor"  
     SMILES            "SMILES descriptor"  
     InChI             "InChI descriptor"  
     InChIKey          "InChI descriptor- hash key form"  
   #
save_
#
save_pdbx_chem_comp_model_audit
   _category.description     
;              Data items in the PDBX_CHEM_COMP_MODEL_AUDIT category records
               the status and tracking information for this component model instance.
;

   _category.id              pdbx_chem_comp_model_audit
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_model_audit.model_id"  
     "_pdbx_chem_comp_model_audit.date"  
     "_pdbx_chem_comp_model_audit.action_type"  
   #
   loop_
   _category_group.id
     inclusive_group        
     chem_comp_model_group  
     pdbx_group             
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
_pdbx_chem_comp_model_audit.model_id          M_ZZV_00001
_pdbx_chem_comp_model_audit.action_type       'Create component model'
_pdbx_chem_comp_model_audit.date              2014-11-30
_pdbx_chem_comp_model_audit.processing_site   RCSB
_pdbx_chem_comp_model_audit.annotator         JDW
_pdbx_chem_comp_model_audit.details           ?
;

   #
save_
#
save__pdbx_chem_comp_model_audit.model_id
   _item_description.description  
;              This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL
               category.
;

   #
   _item.name            "_pdbx_chem_comp_model_audit.model_id"
   _item.category_id     pdbx_chem_comp_model_audit
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_model_audit.model_id"
   _item_linked.parent_name  "_pdbx_chem_comp_model.id"
   #
save_
#
save__pdbx_chem_comp_model_audit.date
   _item_description.description  "              The date associated with this audit record."
   #
   _item.name            "_pdbx_chem_comp_model_audit.date"
   _item.category_id     pdbx_chem_comp_model_audit
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__pdbx_chem_comp_model_audit.annotator
   _item_description.description  "              The initials of the annotator creating of modifying the component."
   #
   _item.name            "_pdbx_chem_comp_model_audit.annotator"
   _item.category_id     pdbx_chem_comp_model_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     JO  
     SJ  
     KB  
   #
save_
#
save__pdbx_chem_comp_model_audit.processing_site
   _item_description.description  "              An identifier for the wwPDB site creating or modifying the component."
   #
   _item.name            "_pdbx_chem_comp_model_audit.processing_site"
   _item.category_id     pdbx_chem_comp_model_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     RCSB  
     PDBE  
     PDBJ  
     BMRB  
     PDBC  
   #
save_
#
save__pdbx_chem_comp_model_audit.details
   _item_description.description  "              Additional details decribing this change."
   #
   _item.name            "_pdbx_chem_comp_model_audit.details"
   _item.category_id     pdbx_chem_comp_model_audit
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Added C14 as a leaving atom."
   #
save_
#
save__pdbx_chem_comp_model_audit.action_type
   _item_description.description  "              The action associated with this audit record."
   #
   _item.name            "_pdbx_chem_comp_model_audit.action_type"
   _item.category_id     pdbx_chem_comp_model_audit
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Create component"          .  
     "Modify formal charge"      .  
     "Modify atom id"            .  
     "Modify charge"             .  
     "Modify component atom id"  .  
     "Modify component comp_id"  .  
     "Modify value order"        .  
     "Modify descriptor"         .  
     "Modify identifier"         .  
     "Modify coordinates"        .  
     "Other modification"        .  
     "Obsolete model"            .  
     "Initial release"           .  
   #
save_
#
save_pdbx_chem_comp_model_reference
   _category.description     "             Additional features associated with the chemical component."
   _category.id              pdbx_chem_comp_model_reference
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_model_reference.model_id"  
     "_pdbx_chem_comp_model_reference.db_name"  
     "_pdbx_chem_comp_model_reference.db_code"  
   #
   loop_
   _category_group.id
     inclusive_group        
     chem_comp_model_group  
     pdbx_group             
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
#
_pdbx_chem_comp_model_reference.model_id   M_ZZV_00001
_pdbx_chem_comp_model_reference.db_name    CSD
_pdbx_chem_comp_model_reference.db_code    PIWVIB
#
;

   #
save_
#
save__pdbx_chem_comp_model_reference.model_id
   _item_description.description  "              The component model identifier for this feature."
   #
   _item.name            "_pdbx_chem_comp_model_reference.model_id"
   _item.category_id     pdbx_chem_comp_model_reference
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     M_ABC_00001  
     M_ATP_00001  
   #
   _item_linked.child_name   "_pdbx_chem_comp_model_reference.model_id"
   _item_linked.parent_name  "_pdbx_chem_comp_model.id"
   #
save_
#
save__pdbx_chem_comp_model_reference.db_name
   _item_description.description  "              The component model feature type."
   #
   _item.name            "_pdbx_chem_comp_model_reference.db_name"
   _item.category_id     pdbx_chem_comp_model_reference
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  CSD
   #
save_
#
save__pdbx_chem_comp_model_reference.db_code
   _item_description.description  "              The component feature value."
   #
   _item.name            "_pdbx_chem_comp_model_reference.db_code"
   _item.category_id     pdbx_chem_comp_model_reference
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save_pdbx_view_category_group
   _category.description     
;              Data items in the PDBX_VIEW_CATEGORY_GROUP identify collections
               of related mmCIF categories.  Views provide a vehicle for
               presenting different logical arrangements of dictionary contents.
;

   _category.id              pdbx_view_category_group
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_view_category_group.view_group_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     view_group       
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_view_category_group
   #
save_
#
save__pdbx_view_category_group.view_group_id
   _item_description.description  "The identifier for a collection of related mmCIF categories."
   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_pdbx_view_category_group.view_group_id"  pdbx_view_category_group  yes  
     "_pdbx_view_category.view_group_id"        pdbx_view_category        yes  
   #
   _item_linked.child_name   "_pdbx_view_category.view_group_id"
   _item_linked.parent_name  "_pdbx_view_category_group.view_group_id"
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_view_category_group.view_group_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_category_group.view_group_id"
   #
save_
#
save__pdbx_view_category_group.description
   _item_description.description  "A description for this collection of categories."
   #
   _item.name            "_pdbx_view_category_group.description"
   _item.category_id     pdbx_view_category_group
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_view_category_group.description"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_category_group.description"
   #
save_
#
save_pdbx_view_category
   _category.description     
;              Data items in the PDBX_VIEW_CATEGORY specify the categories
               belonging to a category view group.  An alias name for the
               mmCIF category may also be specified for the each category
               in the view.
;

   _category.id              pdbx_view_category
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_view_category.category_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     view_group       
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_view_category
   #
save_
#
save__pdbx_view_category.view_group_id
   _item_description.description  "A pointer to the view_group_id in the PDBX_VIEW_CATEGORY_GROUP category."
   #
   _item.name            "_pdbx_view_category.view_group_id"
   _item.category_id     pdbx_view_category
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_view_category.view_group_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_category.view_group_id"
   #
save_
#
save__pdbx_view_category.category_id
   _item_description.description  "The mmCIF category identifier."
   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_pdbx_view_category.category_id"  pdbx_view_category  yes  
     "_pdbx_view_item.category_id"      pdbx_view_item      yes  
   #
   _item_linked.child_name   "_pdbx_view_item.category_id"
   _item_linked.parent_name  "_pdbx_view_category.category_id"
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_view_category.category_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_category.category_id"
   #
save_
#
save__pdbx_view_category.category_view_name
   _item_description.description  "An alias name for the mmCIF category in this view."
   #
   _item.name            "_pdbx_view_category.category_view_name"
   _item.category_id     pdbx_view_category
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_ndb_view_category.category_view_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_category.category_view_name"
   #
save_
#
save_pdbx_view_item
   _category.description     
;              Data items in the PDBX_VIEW_ITEM specify the mmCIF data items
               belonging to a view category.  An alias name for the
               mmCIF item may be specified for the each item in the view
               category.  The role of the item in the view category
               can be designated as mandatory, optional, or hidden.
;

   _category.id              pdbx_view_item
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_view_item.item_name"
   #
   loop_
   _category_group.id
     inclusive_group  
     view_group       
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_view_item
   #
save_
#
save__pdbx_view_item.item_name
   _item_description.description  "The mmCIF item name."
   #
   _item.name            "_pdbx_view_item.item_name"
   _item.category_id     pdbx_view_item
   _item.mandatory_code  yes
   #
   _item_type.code  name
   #
   _item_aliases.alias_name  "_ndb_view_item.item_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_item.item_name"
   #
save_
#
save__pdbx_view_item.category_id
   _item_description.description  "A pointer to the category_id in the PDBX_VIEW_CATEGORY category."
   #
   _item.name            "_pdbx_view_item.category_id"
   _item.category_id     pdbx_view_item
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_view_item.category_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_item.category_id"
   #
save_
#
save__pdbx_view_item.item_view_name
   _item_description.description  "An alias name for the mmCIF item in this view."
   #
   _item.name            "_pdbx_view_item.item_view_name"
   _item.category_id     pdbx_view_item
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_ndb_view_item.item_view_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_item.item_view_name"
   #
save_
#
save__pdbx_view_item.item_view_mandatory_code
   _item_description.description  "A code to indicate the role of the data item in the view."
   #
   _item.name            "_pdbx_view_item.item_view_mandatory_code"
   _item.category_id     pdbx_view_item
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Item must be specified in the view"  
     N  "Item is optional in the view"  
     H  "Item is hidden in the view"  
   #
   _item_aliases.alias_name  "_ndb_view_item.item_view_mandatory_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_item.item_view_mandatory_code"
   #
save_
#
save__pdbx_view_item.item_view_allow_alternate_value
   _item_description.description  
;              A code to indicate if the view should permit alternatives
               to enumerated item values.
;

   #
   _item.name            "_pdbx_view_item.item_view_allow_alternate_value"
   _item.category_id     pdbx_view_item
   _item.mandatory_code  no
   #
   _item_default.value  N
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Accept alternate values"  
     N  "Do not accept alternate values"  
   #
   _item_aliases.alias_name  "_ndb_view_item.item_view_allow_alternate_value"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_view_item.item_view_allow_alternate_value"
   #
save_
#
save_pdbx_coord
   _category.description     "Gives information about what kind of coordinates are available."
   _category.id              pdbx_coord
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_coord.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     ndb_group        
     atom_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_coord
   #
save_
#
save__pdbx_coord.entry_id
   _item_description.description  "The entry identifier."
   #
   _item.name            "_pdbx_coord.entry_id"
   _item.category_id     pdbx_coord
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_coord.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_ndb_coord.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_coord.entry_id"
   #
save_
#
save__pdbx_coord.chain_atoms_Y_P
   _item_description.description  
;              Gives information if the coordinates for the main chain atoms
               are available.
;

   #
   _item.name            "_pdbx_coord.chain_atoms_Y_P"
   _item.category_id     pdbx_coord
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y   "Coordinates are available"  
     P   "Coordinates are in preparation"  
     NA  "Coordinates are not available"  
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_coord.chain_atoms_Y_P"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_coord.chain_atoms_Y_P"
   #
save_
#
save__pdbx_coord.hydrogen_atoms_Y_N
   _item_description.description  
;              Gives information if the coordinates for hydrogen atoms
               are available.
;

   #
   _item.name            "_pdbx_coord.hydrogen_atoms_Y_N"
   _item.category_id     pdbx_coord
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Coordinates are available"  
     N  "Coordinates are not available"  
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_coord.hydrogen_atoms_Y_N"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_coord.hydrogen_atoms_Y_N"
   #
save_
#
save__pdbx_coord.solvent_atoms_Y_N
   _item_description.description  
;              Gives information if the coordinates for solvent atoms
               are available.
;

   #
   _item.name            "_pdbx_coord.solvent_atoms_Y_N"
   _item.category_id     pdbx_coord
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Coordinates are available"  
     N  "Coordinates are not available"  
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_coord.solvent_atoms_Y_N"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_coord.solvent_atoms_Y_N"
   #
save_
#
save__pdbx_coord.structure_factors_Y_N
   _item_description.description  
;              Gives information if the structure factors for this entry
               are available.
;

   #
   _item.name            "_pdbx_coord.structure_factors_Y_N"
   _item.category_id     pdbx_coord
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "structure factors are available"  
     P  "structure factors are in preparation"  
     N  "structure factors are not available"  
     H  "structure factors are on hold"  
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_coord.structure_factors_Y_N"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_coord.structure_factors_Y_N"
   #
save_
#
save_pdbx_connect
   _category.description     
;              Local data items describing ligand and monomer
               chemical features.
;

   _category.id              pdbx_connect
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_connect.res_name"
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_connect
   #
save_
#
save__pdbx_connect.res_name
   _item_description.description  "Unique (typically 3-letter code) identifier for chemical group."
   #
   _item.name            "_pdbx_connect.res_name"
   _item.category_id     pdbx_connect
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect.res_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.res_name"
   #
save_
#
save__pdbx_connect.hetgroup_name
   _item_description.description  "Place-holder for PDB record HET"
   #
   _item.name            "_pdbx_connect.hetgroup_name"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_ndb_connect.hetgroup_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.hetgroup_name"
   #
save_
#
save__pdbx_connect.formul
   _item_description.description  "Place-holder for PDB record FORMUL"
   #
   _item.name            "_pdbx_connect.formul"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_ndb_connect.formul"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.formul"
   #
save_
#
save__pdbx_connect.hetgroup_chemical_name
   _item_description.description  "Place-holder for PDB record HETNAM"
   #
   _item.name            "_pdbx_connect.hetgroup_chemical_name"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_connect.hetgroup_chemical_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.hetgroup_chemical_name"
   #
save_
#
save__pdbx_connect.parent_residue
   _item_description.description  "Parent residue"
   #
   _item.name            "_pdbx_connect.parent_residue"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect.parent_residue"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.parent_residue"
   #
save_
#
save__pdbx_connect.formal_charge
   _item_description.description  "Formal charge if nonzero"
   #
   _item.name            "_pdbx_connect.formal_charge"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_connect.formal_charge"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.formal_charge"
   #
save_
#
save__pdbx_connect.class_1
   _item_description.description  "Internal classification type 1."
   #
   _item.name            "_pdbx_connect.class_1"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_connect.class_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.class_1"
   #
save_
#
save__pdbx_connect.class_2
   _item_description.description  "Internal classification type 2."
   #
   _item.name            "_pdbx_connect.class_2"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_connect.class_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.class_2"
   #
save_
#
save__pdbx_connect.type
   _item_description.description  "Approximately corresponds to _chem_comp.type"
   #
   _item.name            "_pdbx_connect.type"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_connect.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.type"
   #
save_
#
save__pdbx_connect.status
   _item_description.description  "Release status associated with this component."
   #
   _item.name            "_pdbx_connect.status"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect.status"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.status"
   #
save_
#
save__pdbx_connect.date
   _item_description.description  "Date added."
   #
   _item.name            "_pdbx_connect.date"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_aliases.alias_name  "_ndb_connect.date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.date"
   #
save_
#
save__pdbx_connect.modified_date
   _item_description.description  "Date of last modification."
   #
   _item.name            "_pdbx_connect.modified_date"
   _item.category_id     pdbx_connect
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_aliases.alias_name  "_ndb_connect.modified_date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect.modified_date"
   #
save_
#
save_pdbx_connect_type
   _category.description     
;              Local data items describing ligand and monomer
               type information.
;

   _category.id              pdbx_connect_type
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_connect_type.res_name"
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_connect_type
   #
save_
#
save__pdbx_connect_type.res_name
   _item_description.description  "Unique (typically 3-letter code) identifier for chemical group."
   #
   _item.name            "_pdbx_connect_type.res_name"
   _item.category_id     pdbx_connect_type
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect_type.res_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_type.res_name"
   #
save_
#
save__pdbx_connect_type.ndbTokenType
   _item_description.description  "Internal chemical type identifier used by NDB."
   #
   _item.name            "_pdbx_connect_type.ndbTokenType"
   _item.category_id     pdbx_connect_type
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect_type.ndbTokenType"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_type.ndbTokenType"
   #
save_
#
save__pdbx_connect_type.modified
   _item_description.description  "Indicates a modified chemical component."
   #
   _item.name            "_pdbx_connect_type.modified"
   _item.category_id     pdbx_connect_type
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect_type.modified"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_type.modified"
   #
save_
#
save_pdbx_connect_modification
   _category.description     
;              Local data items describing ligand and monomer
               modifications.
;

   _category.id              pdbx_connect_modification
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_connect_modification.res_name"
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_connect_modification
   #
save_
#
save__pdbx_connect_modification.res_name
   _item_description.description  "Unique (typically 3-letter code) identifier for chemical group."
   #
   _item.name            "_pdbx_connect_modification.res_name"
   _item.category_id     pdbx_connect_modification
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect_modification.res_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_modification.res_name"
   #
save_
#
save__pdbx_connect_modification.modification
   _item_description.description  "Type of modification"
   #
   _item.name            "_pdbx_connect_modification.modification"
   _item.category_id     pdbx_connect_modification
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_ndb_connect_modification.modification"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_modification.modification"
   #
save_
#
save_pdbx_connect_atom
   _category.description     
;              Local data items describing ligand and monomer
               atom names and connectivity.
;

   _category.id              pdbx_connect_atom
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_connect_atom.res_name"  
     "_pdbx_connect_atom.atom_name"  
     "_pdbx_connect_atom.connect_to"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_connect_atom
   #
save_
#
save__pdbx_connect_atom.res_name
   _item_description.description  "Unique (typically 3-letter code) identifier for chemical group."
   #
   _item.name            "_pdbx_connect_atom.res_name"
   _item.category_id     pdbx_connect_atom
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect_atom.res_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_atom.res_name"
   #
save_
#
save__pdbx_connect_atom.atom_name
   _item_description.description  "Uniquely identifies the atom within the component."
   #
   _item.name            "_pdbx_connect_atom.atom_name"
   _item.category_id     pdbx_connect_atom
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect_atom.atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_atom.atom_name"
   #
save_
#
save__pdbx_connect_atom.connect_to
   _item_description.description  "Identifies a connected atom within the component."
   #
   _item.name            "_pdbx_connect_atom.connect_to"
   _item.category_id     pdbx_connect_atom
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect_atom.connect_to"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_atom.connect_to"
   #
save_
#
save__pdbx_connect_atom.type_symbol
   _item_description.description  "Element symbol"
   #
   _item.name            "_pdbx_connect_atom.type_symbol"
   _item.category_id     pdbx_connect_atom
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect_atom.type_symbol"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_atom.type_symbol"
   #
save_
#
save__pdbx_connect_atom.charge
   _item_description.description  Charge
   #
   _item.name            "_pdbx_connect_atom.charge"
   _item.category_id     pdbx_connect_atom
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_connect_atom.charge"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_atom.charge"
   #
save_
#
save__pdbx_connect_atom.bond_type
   _item_description.description  "Bond type."
   #
   _item.name            "_pdbx_connect_atom.bond_type"
   _item.category_id     pdbx_connect_atom
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_connect_atom.bond_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_atom.bond_type"
   #
save_
#
save__pdbx_connect_atom.align_pos
   _item_description.description  "Starting column of atom name in PDB atom field."
   #
   _item.name            "_pdbx_connect_atom.align_pos"
   _item.category_id     pdbx_connect_atom
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_connect_atom.align_pos"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_connect_atom.align_pos"
   #
save_
#
save_pdbx_database_PDB_master
   _category.description     
;              The PDBX_DATABASE_PDB_MASTER category provides placeholders
               for the count of various PDB record types.
;

   _category.id              pdbx_database_PDB_master
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_database_PDB_master.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_database_PDB_master
   #
save_
#
save__pdbx_database_PDB_master.entry_id
   _item_description.description  
;              A link to _ENTRY.id
;

   #
   _item.name            "_pdbx_database_PDB_master.entry_id"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_database_PDB_master.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.entry_id"
   #
save_
#
save__pdbx_database_PDB_master.num_remark
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_remark"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_remark"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_remark"
   #
save_
#
save__pdbx_database_PDB_master.num_ftnote
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_ftnote"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_ftnote"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_ftnote"
   #
save_
#
save__pdbx_database_PDB_master.num_het
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_het"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_het"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_het"
   #
save_
#
save__pdbx_database_PDB_master.num_helix
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_helix"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_helix"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_helix"
   #
save_
#
save__pdbx_database_PDB_master.num_sheet
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_sheet"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_sheet"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_sheet"
   #
save_
#
save__pdbx_database_PDB_master.num_turn
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_turn"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_turn"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_turn"
   #
save_
#
save__pdbx_database_PDB_master.num_site
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_site"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_site"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_site"
   #
save_
#
save__pdbx_database_PDB_master.num_trans
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_trans"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_trans"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_trans"
   #
save_
#
save__pdbx_database_PDB_master.num_coord
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_coord"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_coord"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_coord"
   #
save_
#
save__pdbx_database_PDB_master.num_ter
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_ter"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_ter"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_ter"
   #
save_
#
save__pdbx_database_PDB_master.num_conect
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_conect"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_conect"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_conect"
   #
save_
#
save__pdbx_database_PDB_master.num_seqres
   _item_description.description  
;              The number of PDB records of a particular type.
;

   #
   _item.name            "_pdbx_database_PDB_master.num_seqres"
   _item.category_id     pdbx_database_PDB_master
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_database_PDB_master.num_seqres"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_PDB_master.num_seqres"
   #
save_
#
save_pdbx_database_pdb_omit
   _category.description     
;
          Data items in the PDBX_DATABASE_PDB_OMIT category record
          list PDB record names that should be omitted in the PDB
          format file.
;

   _category.id              pdbx_database_pdb_omit
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_database_pdb_omit.entry_id"  
     "_pdbx_database_pdb_omit.record_name"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     ndb_group        
   #
   _category_examples.case  
;
     loop_
    _pdbx_database_pdb_omit.entry_id
    _pdbx_database_pdb_omit.record_name
    RCSB00001   HELIX
    RCSB00001  'REMARK 500'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_database_pdb_omit
   #
save_
#
save__pdbx_database_pdb_omit.entry_id
   _item_description.description  "The value of _pdbx_database_pdb_omit.entry_id identifies the data block."
   #
   _item.name            "_pdbx_database_pdb_omit.entry_id"
   _item.category_id     pdbx_database_pdb_omit
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_database_pdb_omit.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_pdb_omit.entry_id"
   #
save_
#
save__pdbx_database_pdb_omit.record_name
   _item_description.description  "PDB record or REMARK name to be omitted."
   #
   _item.name            "_pdbx_database_pdb_omit.record_name"
   _item.category_id     pdbx_database_pdb_omit
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_pdbx_database_status.skip_PDB_REMARK_500"  replaces  
     "_pdbx_database_status.skip_PDB_REMARK"      replaces  
   #
   _item_aliases.alias_name  "_ndb_database_pdb_omit.record_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_pdb_omit.record_name"
   #
save_
#
save__pdbx_database_status.ndb_tid
   _item_description.description  "Temporary NDB ID."
   #
   _item.name            "_pdbx_database_status.ndb_tid"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  X96018
   #
   _item_aliases.alias_name  "_ndb_database_status.ndb_tid"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.ndb_tid"
   #
save_
#
save__pdbx_database_status.status_coordinates_in_NDB
   _item_description.description  "Give information about status of coordinates of an entry in NDB."
   #
   _item.name            "_pdbx_database_status.status_coordinates_in_NDB"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Full release"  
     P  "In preparation"  
     N  "Not available"  
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.status_coordinates_in_NDB"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.status_coordinates_in_NDB"
   #
save_
#
save__pdbx_database_status.date_revised
   _item_description.description  
;              The date of a revision.  This corresponds to the date
               at which the entry was updated and a revision entry created.
;

   #
   _item.name            "_pdbx_database_status.date_revised"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  1983-06-27
   #
   _item_aliases.alias_name  "_ndb_database_status.date_revised"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_revised"
   #
save_
#
save__pdbx_database_status.replaced_entry_id
   _item_description.description  "The NDB ID that this entry replaced."
   #
   _item.name            "_pdbx_database_status.replaced_entry_id"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  P001
   #
   _item_aliases.alias_name  "_ndb_database_status.replaced_entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.replaced_entry_id"
   #
save_
#
save__pdbx_database_status.revision_id
   _item_description.description  "The NDB ID for entry that replaces this entry."
   #
   _item.name            "_pdbx_database_status.revision_id"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  P091
   #
   _item_aliases.alias_name  "_ndb_database_status.revision_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.revision_id"
   #
save_
#
save__pdbx_database_status.revision_description
   _item_description.description  "A description of the revision to this entry."
   #
   _item.name            "_pdbx_database_status.revision_description"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "NEW COORDINATES"
   #
   _item_aliases.alias_name  "_ndb_database_status.revision_description"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.revision_description"
   #
save_
#
save__pdbx_database_status.pdbx_annotator
   _item_description.description  "The initials of the annotator processing this entry."
   #
   _item.name            "_pdbx_database_status.pdbx_annotator"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     BS  
     SJ  
     KB  
   #
   _item_aliases.alias_name  "_ndb_database_status.rcsb_annotator"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.pdbx_annotator"
   #
save_
#
save__pdbx_database_status.date_of_NDB_release
   _item_description.description  
;              The date of NDB/RCSB release.  This corresponds to the date
               at which the entry is placed into the public archive.
;

   #
   _item.name            "_pdbx_database_status.date_of_NDB_release"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  1999-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_of_NDB_release"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_of_NDB_release"
   #
save_
#
save__pdbx_database_status.date_released_to_PDB
   _item_description.description  "The date on which the entry is sent to PDB."
   #
   _item.name            "_pdbx_database_status.date_released_to_PDB"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  1999-02-28
   #
   _item_aliases.alias_name  "_ndb_database_status.date_released_to_PDB"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_released_to_PDB"
   #
save_
#
save__pdbx_database_status.skip_PDB_REMARK_500
   _item_description.description  
;              This code indicates whether to skip production of
               PDB REMARK 500 for this file.
;

   #
   _item.name            "_pdbx_database_status.skip_PDB_REMARK_500"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_related.related_name   "_pdbx_database_pdb_omit.record_name"
   _item_related.function_code  replacedby
   #
   _item_aliases.alias_name  "_ndb_database_status.skip_PDB_REMARK_500"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.skip_PDB_REMARK_500"
   #
save_
#
save__pdbx_database_status.skip_PDB_REMARK
   _item_description.description  
;              This code indicates whether to skip production of
               a PDB REMARK for this file.
;

   #
   _item.name            "_pdbx_database_status.skip_PDB_REMARK"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  500
   #
   _item_related.related_name   "_pdbx_database_pdb_omit.record_name"
   _item_related.function_code  replacedby
   #
   _item_aliases.alias_name  "_ndb_database_status.skip_PDB_REMARK"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.skip_PDB_REMARK"
   #
save_
#
save__pdbx_database_status.title_suppression
   _item_description.description  "This code indicates whether to suppress the entry title."
   #
   _item.name            "_pdbx_database_status.title_suppression"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_ndb_database_status.title_suppression"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.title_suppression"
   #
save_
#
save__pdbx_database_status.date_accepted_terms_and_conditions
   _item_description.description  "The date on which the depositor accepted the PDB terms and conditions."
   #
   _item.name            "_pdbx_database_status.date_accepted_terms_and_conditions"
   _item.category_id     pdbx_database_status
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  2021-09-13
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_database_status.date_accepted_terms_and_conditions"
   #
save_
#
save_pdbx_dbref
   _category.description     
;             These records are used in the DBREF record of a PDB file and
              are used as place holders for NDB ID's in PDB files.
;

   _category.id              pdbx_dbref
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_dbref.pdb_id_code"  
     "_pdbx_dbref.chain_id"  
     "_pdbx_dbref.begin_res_number"  
     "_pdbx_dbref.end_res_number"  
     "_pdbx_dbref.database_name"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry BDLB58
;

   _category_examples.case    
;
loop_
_pdbx_dbref.pdb_id_code
_pdbx_dbref.chain_id
_pdbx_dbref.begin_res_number
_pdbx_dbref.begin_ins_code
_pdbx_dbref.end_res_number
_pdbx_dbref.end_ins_code
_pdbx_dbref.database_name
_pdbx_dbref.database_accession
_pdbx_dbref.database_id_code
_pdbx_dbref.database_begin_res_number
_pdbx_dbref.database_begin_ins_code
_pdbx_dbref.database_end_res_number
_pdbx_dbref.database_end_ins_code
218D    A   1    ?   12   ?   NDB   BDLB58   BDLB58   1    ?   12   ?
218D    B   13   ?   24   ?   NDB   BDLB58   BDLB58   13   ?   24   ?
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_dbref
   #
save_
#
save__pdbx_dbref.pdb_id_code
   _item_description.description  "PDB id code."
   #
   _item.name            "_pdbx_dbref.pdb_id_code"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.pdb_id_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.pdb_id_code"
   #
save_
#
save__pdbx_dbref.chain_id
   _item_description.description  "Chain id."
   #
   _item.name            "_pdbx_dbref.chain_id"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.chain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.chain_id"
   #
save_
#
save__pdbx_dbref.begin_res_number
   _item_description.description  "First residue number."
   #
   _item.name            "_pdbx_dbref.begin_res_number"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.begin_res_number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.begin_res_number"
   #
save_
#
save__pdbx_dbref.begin_ins_code
   _item_description.description  "Insertion code."
   #
   _item.name            "_pdbx_dbref.begin_ins_code"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.begin_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.begin_ins_code"
   #
save_
#
save__pdbx_dbref.end_res_number
   _item_description.description  "Last residue number."
   #
   _item.name            "_pdbx_dbref.end_res_number"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.end_res_number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.end_res_number"
   #
save_
#
save__pdbx_dbref.end_ins_code
   _item_description.description  "Insertion code."
   #
   _item.name            "_pdbx_dbref.end_ins_code"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.end_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.end_ins_code"
   #
save_
#
save__pdbx_dbref.database_name
   _item_description.description  "Database name."
   #
   _item.name            "_pdbx_dbref.database_name"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.database_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.database_name"
   #
save_
#
save__pdbx_dbref.database_accession
   _item_description.description  "Database accession."
   #
   _item.name            "_pdbx_dbref.database_accession"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.database_accession"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.database_accession"
   #
save_
#
save__pdbx_dbref.database_id_code
   _item_description.description  "Database id code."
   #
   _item.name            "_pdbx_dbref.database_id_code"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.database_id_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.database_id_code"
   #
save_
#
save__pdbx_dbref.database_begin_res_number
   _item_description.description  "First residue number."
   #
   _item.name            "_pdbx_dbref.database_begin_res_number"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.database_begin_res_number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.database_begin_res_number"
   #
save_
#
save__pdbx_dbref.database_begin_ins_code
   _item_description.description  "Insertion code."
   #
   _item.name            "_pdbx_dbref.database_begin_ins_code"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.database_begin_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.database_begin_ins_code"
   #
save_
#
save__pdbx_dbref.database_end_res_number
   _item_description.description  "Last residue number."
   #
   _item.name            "_pdbx_dbref.database_end_res_number"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.database_end_res_number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.database_end_res_number"
   #
save_
#
save__pdbx_dbref.database_end_ins_code
   _item_description.description  "Insertion code."
   #
   _item.name            "_pdbx_dbref.database_end_ins_code"
   _item.category_id     pdbx_dbref
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_dbref.database_end_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_dbref.database_end_ins_code"
   #
save_
#
save_pdbx_drug_info
   _category.description     
;              Data items in the PDBX_DRUG_INFO category are still used until
               the 'entity' categories are entered into the database, even
               though the information is repeated.
;

   _category.id              pdbx_drug_info
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_drug_info.id"  
     "_pdbx_drug_info.name"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry DDH048
;

   _category_examples.case    
;
     loop_
     _pdbx_drug_info.id
     _pdbx_drug_info.name
     _pdbx_drug_info.num_per_asym_unit
     _pdbx_drug_info.num_of_whole_molecule
     _pdbx_drug_info.size_of_molecule_per_asym_unit
     1  'ACTINOMYCIN D' 2  2  HALF
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_drug_info
   #
save_
#
save__pdbx_drug_info.id
   _item_description.description  "Serial number."
   #
   _item.name            "_pdbx_drug_info.id"
   _item.category_id     pdbx_drug_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_drug_info.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_drug_info.id"
   #
save_
#
save__pdbx_drug_info.name
   _item_description.description  "Common name of drug."
   #
   _item.name            "_pdbx_drug_info.name"
   _item.category_id     pdbx_drug_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_ndb_drug_info.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_drug_info.name"
   #
save_
#
save__pdbx_drug_info.num_per_asym_unit
   _item_description.description  "Number of drug molecules per asymmetric unit."
   #
   _item.name            "_pdbx_drug_info.num_per_asym_unit"
   _item.category_id     pdbx_drug_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_drug_info.num_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_drug_info.num_per_asym_unit"
   #
save_
#
save__pdbx_drug_info.num_of_whole_molecule
   _item_description.description  "Number of drug molecules per biological unit."
   #
   _item.name            "_pdbx_drug_info.num_of_whole_molecule"
   _item.category_id     pdbx_drug_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_drug_info.num_of_whole_molecule"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_drug_info.num_of_whole_molecule"
   #
save_
#
save__pdbx_drug_info.size_of_molecule_per_asym_unit
   _item_description.description  "Size of drug molecules per asymmetric unit."
   #
   _item.name            "_pdbx_drug_info.size_of_molecule_per_asym_unit"
   _item.category_id     pdbx_drug_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     half     
     whole    
     quarter  
   #
   _item_aliases.alias_name  "_ndb_drug_info.size_of_molecule_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_drug_info.size_of_molecule_per_asym_unit"
   #
save_
#
save_pdbx_inhibitor_info
   _category.description     
;              Data items in the PDBX_INHIBITOR_INFO category are still used until
               the 'entity' categories are entered into the database, even though the
               inhibitor is repeated.
;

   _category.id              pdbx_inhibitor_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_inhibitor_info.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry ...
;

   _category_examples.case    
;
     loop_
     _pdbx_inhibitor_info.id
     _pdbx_inhibitor_info.name
     _pdbx_inhibitor_info.num_per_asym_unit
     1  'N-ACETYL-DEOXYTHYMIDINE'   1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_inhibitor_info
   #
save_
#
save__pdbx_inhibitor_info.id
   _item_description.description  "Serial number."
   #
   _item.name            "_pdbx_inhibitor_info.id"
   _item.category_id     pdbx_inhibitor_info
   _item.mandatory_code  yes
   #
   _item_examples.case  1
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_inhibitor_info.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_inhibitor_info.id"
   #
save_
#
save__pdbx_inhibitor_info.name
   _item_description.description  "Name of inhibitor."
   #
   _item.name            "_pdbx_inhibitor_info.name"
   _item.category_id     pdbx_inhibitor_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     N-ACETYL-DEOXYTHYMIDINE  
     ADP                      
   #
   _item_aliases.alias_name  "_ndb_inhibitor_info.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_inhibitor_info.name"
   #
save_
#
save__pdbx_inhibitor_info.num_per_asym_unit
   _item_description.description  "Number of inhibitor molecules per asymmetric unit."
   #
   _item.name            "_pdbx_inhibitor_info.num_per_asym_unit"
   _item.category_id     pdbx_inhibitor_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_ndb_inhibitor_info.num_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_inhibitor_info.num_per_asym_unit"
   #
save_
#
save_pdbx_ion_info
   _category.description     
;              Data items in the PDBX_ION_INFO category are still used until
               the 'entity' categories are entered into the database, even though the
               information is repeated.
;

   _category.id              pdbx_ion_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_ion_info.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry DDH048
;

   _category_examples.case    
;
     loop_
     _pdbx_ion_info.id
     _pdbx_ion_info.name
     _pdbx_ion_info.numb_per_asym_unit
     1  MG   3
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_ion_info
   #
save_
#
save__pdbx_ion_info.id
   _item_description.description  "Serial number."
   #
   _item.name            "_pdbx_ion_info.id"
   _item.category_id     pdbx_ion_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_ndb_ion_info.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_ion_info.id"
   #
save_
#
save__pdbx_ion_info.name
   _item_description.description  "Name of ion."
   #
   _item.name            "_pdbx_ion_info.name"
   _item.category_id     pdbx_ion_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  MG
   #
   _item_aliases.alias_name  "_ndb_ion_info.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_ion_info.name"
   #
save_
#
save__pdbx_ion_info.numb_per_asym_unit
   _item_description.description  "Number of ion molecules per asymmetric unit."
   #
   _item.name            "_pdbx_ion_info.numb_per_asym_unit"
   _item.category_id     pdbx_ion_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_ndb_ion_info.numb_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_ion_info.numb_per_asym_unit"
   #
save_
#
save_pdbx_hybrid
   _category.description     
;              Data items in the PDBX_HYBRID category are used to describe the chimeric
               characteristics of a DNA/RNA structure.
;

   _category.id              pdbx_hybrid
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_hybrid.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry AHJ068
;

   _category_examples.case    
;
     loop_
     _pdbx_hybrid.id
     _pdbx_hybrid.sugar_name
     _pdbx_hybrid.strand_id
     _pdbx_hybrid.residue_names
     1  R  A  'G01 C02'
     2  R  B  'G01 C02'
     3  D  A  'G03 T04 A05 T06 A07 C08 G09 C10'
     4  D  B  'G03 T04 A05 T06 A07 C08 G09 C10'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_hybrid
   #
save_
#
save__pdbx_hybrid.id
   _item_description.description  "ID code."
   #
   _item.name            "_pdbx_hybrid.id"
   _item.category_id     pdbx_hybrid
   _item.mandatory_code  yes
   #
   _item_examples.case  1
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_hybrid.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_hybrid.id"
   #
save_
#
save__pdbx_hybrid.sugar_name
   _item_description.description  "Name of sugar group of residue."
   #
   _item.name            "_pdbx_hybrid.sugar_name"
   _item.category_id     pdbx_hybrid
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     D    deoxyribonuclease  
     R    ribonuclease       
     ARA  arabinose          
   #
   _item_aliases.alias_name  "_ndb_hybrid.sugar_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_hybrid.sugar_name"
   #
save_
#
save__pdbx_hybrid.strand_id
   _item_description.description  "Strand id."
   #
   _item.name            "_pdbx_hybrid.strand_id"
   _item.category_id     pdbx_hybrid
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
   _item_aliases.alias_name  "_ndb_hybrid.strand_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_hybrid.strand_id"
   #
save_
#
save__pdbx_hybrid.residue_names
   _item_description.description  
; 	List of residues + number (see example) which have the same sugar
        group in a particular strand.
;

   #
   _item.name            "_pdbx_hybrid.residue_names"
   _item.category_id     pdbx_hybrid
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "C01 C02 C03"
   #
   _item_aliases.alias_name  "_ndb_hybrid.residue_names"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_hybrid.residue_names"
   #
save_
#
save_pdbx_na_strand_info
   _category.description     
;              Data items in the PDBX_NA_STRAND_INFO category are still used until
               the 'entity' categories are entered into the database, even though
               the information is repeated.
;

   _category.id              pdbx_na_strand_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_na_strand_info.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry DDH048
;

   _category_examples.case    
;
     loop_
     _pdbx_na_strand_info.id
     _pdbx_na_strand_info.num_of_NA_strands_per_asym_unit
     _pdbx_na_strand_info.num_of_NA_strands_per_biol_unit
     _pdbx_na_strand_info.fract_NA_strand_per_asym_unit
     1  2   2  half
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_na_strand_info
   #
save_
#
save__pdbx_na_strand_info.id
   _item_description.description  "Serial number."
   #
   _item.name            "_pdbx_na_strand_info.id"
   _item.category_id     pdbx_na_strand_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_na_strand_info.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_na_strand_info.id"
   #
save_
#
save__pdbx_na_strand_info.num_of_NA_strands_per_asym_unit
   _item_description.description  "Number of na strands per asymmetric unit."
   #
   _item.name            "_pdbx_na_strand_info.num_of_NA_strands_per_asym_unit"
   _item.category_id     pdbx_na_strand_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_na_strand_info.num_of_NA_strands_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_na_strand_info.num_of_NA_strands_per_asym_unit"
   #
save_
#
save__pdbx_na_strand_info.num_of_NA_strands_per_biol_unit
   _item_description.description  "Number of na strands per biological unit."
   #
   _item.name            "_pdbx_na_strand_info.num_of_NA_strands_per_biol_unit"
   _item.category_id     pdbx_na_strand_info
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_na_strand_info.num_of_NA_strands_per_biol_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_na_strand_info.num_of_NA_strands_per_biol_unit"
   #
save_
#
save__pdbx_na_strand_info.fract_NA_strand_per_asym_unit
   _item_description.description  "Size of drug molecules per asymmetric unit."
   #
   _item.name            "_pdbx_na_strand_info.fract_NA_strand_per_asym_unit"
   _item.category_id     pdbx_na_strand_info
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     half     
     whole    
     quarter  
   #
   _item_aliases.alias_name  "_ndb_na_strand_info.fract_NA_strand_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_na_strand_info.fract_NA_strand_per_asym_unit"
   #
save_
#
save_pdbx_nonstandard_list
   _category.description     
;              The information in this category is exclusively used to store
               the HET records of a PDB file.  This record will be generated
               by the PROGRAM.
;

   _category.id              pdbx_nonstandard_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nonstandard_list.id"  
     "_pdbx_nonstandard_list.label_asym_id"  
     "_pdbx_nonstandard_list.label_seq_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry DDLB57.
;

   _category_examples.case    
;
     loop_
    _pdbx_nonstandard_list.id
    _pdbx_nonstandard_list.label_asym_id
    _pdbx_nonstandard_list.label_seq_num
    _pdbx_nonstandard_list.ins_code
    _pdbx_nonstandard_list.number_atoms_nh
BR     A  3    ?    1
BR     C  27   ?    1
CPT    E  49   ?    3
CPT    F  50   ?    3
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nonstandard_list
   #
save_
#
save__pdbx_nonstandard_list.id
   _item_description.description  
;              The value of _pdbx_nonstandard_list.id must uniquely identify each item in
               the PDBX_NONSTANDARD_LIST list.

               For protein polymer entities, this is the three-letter code for
               amino acids.

               For nucleic acid polymer entities, this is the one-letter code
               for the bases.
;

   #
   _item.name            "_pdbx_nonstandard_list.id"
   _item.category_id     pdbx_nonstandard_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     ala  
     val  
     A    
     BR   
   #
   _item_aliases.alias_name  "_ndb_nonstandard_list.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nonstandard_list.id"
   #
save_
#
save__pdbx_nonstandard_list.auth_asym_id
   _item_description.description  
;
                 Chain id of the nonstandard group used by the author.
;

   #
   _item.name            "_pdbx_nonstandard_list.auth_asym_id"
   _item.category_id     pdbx_nonstandard_list
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_nonstandard_list.auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nonstandard_list.auth_asym_id"
   #
save_
#
save__pdbx_nonstandard_list.auth_seq_id
   _item_description.description  
;
               Residue number of the nonstandard group used by the
               author.
;

   #
   _item.name            "_pdbx_nonstandard_list.auth_seq_id"
   _item.category_id     pdbx_nonstandard_list
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_nonstandard_list.auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nonstandard_list.auth_seq_id"
   #
save_
#
save__pdbx_nonstandard_list.label_asym_id
   _item_description.description  "Chain ID of het group."
   #
   _item.name            "_pdbx_nonstandard_list.label_asym_id"
   _item.category_id     pdbx_nonstandard_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_aliases.alias_name  "_ndb_nonstandard_list.label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nonstandard_list.label_asym_id"
   #
save_
#
save__pdbx_nonstandard_list.label_seq_num
   _item_description.description  "Residue number of het group."
   #
   _item.name            "_pdbx_nonstandard_list.label_seq_num"
   _item.category_id     pdbx_nonstandard_list
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  2
   #
   _item_aliases.alias_name  "_ndb_nonstandard_list.label_seq_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nonstandard_list.label_seq_num"
   #
save_
#
save__pdbx_nonstandard_list.label_seq_id
   _item_description.description  "Residue id of het group."
   #
   _item.name            "_pdbx_nonstandard_list.label_seq_id"
   _item.category_id     pdbx_nonstandard_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  2
   #
   _item_aliases.alias_name  "_ndb_nonstandard_list.label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nonstandard_list.label_seq_id"
   #
save_
#
save__pdbx_nonstandard_list.ins_code
   _item_description.description  "Insertion code of het group."
   #
   _item.name            "_pdbx_nonstandard_list.ins_code"
   _item.category_id     pdbx_nonstandard_list
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
   _item_aliases.alias_name  "_ndb_nonstandard_list.ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nonstandard_list.ins_code"
   #
save_
#
save__pdbx_nonstandard_list.number_atoms_nh
   _item_description.description  "The number of non-hydrogen atoms in the het group."
   #
   _item.name            "_pdbx_nonstandard_list.number_atoms_nh"
   _item.category_id     pdbx_nonstandard_list
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_nonstandard_list.number_atoms_nh"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nonstandard_list.number_atoms_nh"
   #
save_
#
save_pdbx_pdb_compnd
   _category.description     "This is a place holder for the PDB COMPND."
   _category.id              pdbx_pdb_compnd
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_pdb_compnd.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_pdb_compnd
   #
save_
#
save__pdbx_pdb_compnd.id
   _item_description.description  "NDB ID."
   #
   _item.name            "_pdbx_pdb_compnd.id"
   _item.category_id     pdbx_pdb_compnd
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_ndb_pdb_compnd.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_pdb_compnd.id"
   #
save_
#
save__pdbx_pdb_compnd.text
   _item_description.description  "PDB COMPND record."
   #
   _item.name            "_pdbx_pdb_compnd.text"
   _item.category_id     pdbx_pdb_compnd
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
BARNASE (G SPECIFIC ENDONUCLEASE) (E.C.3.1.27.-) MUTANT WITH SER 91
REPLACED BY ALA (S91A)
;

   #
   _item_aliases.alias_name  "_ndb_pdb_compnd.text"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_pdb_compnd.text"
   #
save_
#
save_pdbx_pdb_source
   _category.description     "This is a place holder for the PDB SOURCE."
   _category.id              pdbx_pdb_source
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_pdb_source.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_pdb_source
   #
save_
#
save__pdbx_pdb_source.id
   _item_description.description  "NDB ID."
   #
   _item.name            "_pdbx_pdb_source.id"
   _item.category_id     pdbx_pdb_source
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_ndb_pdb_source.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_pdb_source.id"
   #
save_
#
save__pdbx_pdb_source.text
   _item_description.description  "PDB SOURCE record."
   #
   _item.name            "_pdbx_pdb_source.text"
   _item.category_id     pdbx_pdb_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
EXPRESSED IN (ESCHERICHIA COLI)
;

   #
   _item_aliases.alias_name  "_ndb_pdb_source.text"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_pdb_source.text"
   #
save_
#
save_pdbx_protein_info
   _category.description     
;              Data items in the PDBX_PROTEIN_INFO category are still used until
               the 'entity' categories are entered into the database, even though the
               information is repeated.
;

   _category.id              pdbx_protein_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_protein_info.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry PDE001
;

   _category_examples.case    
;
     loop_
     _pdbx_protein_info.id
     _pdbx_protein_info.name
     _pdbx_protein_info.num_per_asym_unit
     1  'ECO RI endonuclease'   1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_protein_info
   #
save_
#
save__pdbx_protein_info.id
   _item_description.description  "Serial number."
   #
   _item.name            "_pdbx_protein_info.id"
   _item.category_id     pdbx_protein_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_protein_info.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_protein_info.id"
   #
save_
#
save__pdbx_protein_info.name
   _item_description.description  "Name of protein."
   #
   _item.name            "_pdbx_protein_info.name"
   _item.category_id     pdbx_protein_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_ndb_protein_info.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_protein_info.name"
   #
save_
#
save__pdbx_protein_info.num_per_asym_unit
   _item_description.description  "Number of protein molecules per asymmetric unit."
   #
   _item.name            "_pdbx_protein_info.num_per_asym_unit"
   _item.category_id     pdbx_protein_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_protein_info.num_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_protein_info.num_per_asym_unit"
   #
save_
#
save__pdbx_refine.free_R_val_no_cutoff
   _item_description.description  "Free R-value (no cutoff)"
   #
   _item.name            "_pdbx_refine.free_R_val_no_cutoff"
   _item.category_id     pdbx_refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_refine.free_R_val_no_cutoff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_refine.free_R_val_no_cutoff"
   #
save_
#
save_pdbx_solvent_info
   _category.description     
;              Data items in the PDBX_SOLVENT_INFO category are still used until
               the 'entity' categories are entered into the database, even though the
               information is repeated.
;

   _category.id              pdbx_solvent_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_solvent_info.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry DDH048
;

   _category_examples.case    
;
     loop_
     _pdbx_solvent_info.id
     _pdbx_solvent_info.name
     _pdbx_solvent_info.numb_per_asym_unit
     1  water   22
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_solvent_info
   #
save_
#
save__pdbx_solvent_info.id
   _item_description.description  "Serial number."
   #
   _item.name            "_pdbx_solvent_info.id"
   _item.category_id     pdbx_solvent_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_ndb_solvent_info.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_solvent_info.id"
   #
save_
#
save__pdbx_solvent_info.name
   _item_description.description  "Name of solvent."
   #
   _item.name            "_pdbx_solvent_info.name"
   _item.category_id     pdbx_solvent_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  WATER
   #
   _item_aliases.alias_name  "_ndb_solvent_info.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_solvent_info.name"
   #
save_
#
save__pdbx_solvent_info.numb_per_asym_unit
   _item_description.description  "Number of solvent molecules per asymmetric unit."
   #
   _item.name            "_pdbx_solvent_info.numb_per_asym_unit"
   _item.category_id     pdbx_solvent_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  22
   #
   _item_aliases.alias_name  "_ndb_solvent_info.numb_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_solvent_info.numb_per_asym_unit"
   #
save_
#
save_pdbx_source
   _category.description     
;              Data item will still be used until the ENTITY category is fully
               adopted by NDBQuery.
;

   _category.id              pdbx_source
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _category_key.name  "_pdbx_source.src_method"
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry BDL001
;

   _category_examples.case    
;
     loop_
    _pdbx_source.src_method   'synthetic'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_source
   #
save_
#
save__pdbx_source.src_method
   _item_description.description  "Source of biological unit.  Mostly: SYNTHETIC"
   #
   _item.name            "_pdbx_source.src_method"
   _item.category_id     pdbx_source
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  synthetic
   #
   _item_aliases.alias_name  "_ndb_source.src_method"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_source.src_method"
   #
save_
#
save_pdbx_struct_biol_func
   _category.description     
;              Data items in the PDBX_STRUCT_BIOL_FUNC category record details about
               the function of a particular biological assembly.
;

   _category.id              pdbx_struct_biol_func
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_biol_func.id"  
     "_pdbx_struct_biol_func.biol_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry NRT0001
;

   _category_examples.case    
;
     loop_
    _pdbx_struct_biol_func.id
    _pdbx_struct_biol_func.biol_id
    _pdbx_struct_biol_func.function
     1 1 'Oxygen Transport'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_biol_func
   #
save_
#
save__pdbx_struct_biol_func.id
   _item_description.description  
;       A code which must uniquely identify each function assigned to
        a biological assembly.
;

   #
   _item.name            "_pdbx_struct_biol_func.id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_struct_biol_func.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_biol_func.id"
   #
save_
#
save__pdbx_struct_biol_func.biol_id
   _item_description.description  
;              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
               category.
;

   #
   _item.name            "_pdbx_struct_biol_func.biol_id"
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_struct_biol_func.biol_id"
   _item_linked.parent_name  "_struct_biol.id"
   #
   _item_aliases.alias_name  "_ndb_struct_biol_func.biol_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_biol_func.biol_id"
   #
save_
#
save__pdbx_struct_biol_func.function
   _item_description.description  "The function assigned to the biological assembly."
   #
   _item.name            "_pdbx_struct_biol_func.function"
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "OXYGEN TRANSPORT"
   #
   _item_aliases.alias_name  "_ndb_struct_biol_func.function"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_biol_func.function"
   #
save_
#
save_pdbx_struct_pack_gen
   _category.description     
;              Data items in the PDBX_STRUCT_PACK_GEN category record details about
               the generation of the packing picture(s).
;

   _category.id              pdbx_struct_pack_gen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_pack_gen.id"  
     "_pdbx_struct_pack_gen.asym_id"  
     "_pdbx_struct_pack_gen.symmetry"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry ADJ066
;

   _category_examples.case    
;
     loop_
    _pdbx_struct_pack_gen.id
    _pdbx_struct_pack_gen.asym_id
    _pdbx_struct_pack_gen.symmetry
    _pdbx_struct_pack_gen.color_red
    _pdbx_struct_pack_gen.color_green
    _pdbx_struct_pack_gen.color_blue
   1 A 1_555 .2 .3 .4
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_pack_gen
   #
save_
#
save__pdbx_struct_pack_gen.id
   _item_description.description  "Ordinal identifier"
   #
   _item.name            "_pdbx_struct_pack_gen.id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_struct_pack_gen.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_pack_gen.id"
   #
save_
#
save__pdbx_struct_pack_gen.asym_id
   _item_description.description  
;              This data item is a pointer to _struct_asym.id in the STRUCT_ASYM
               category.
;

   #
   _item.name            "_pdbx_struct_pack_gen.asym_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_struct_pack_gen.asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_pack_gen.asym_id"
   #
save_
#
save__pdbx_struct_pack_gen.symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               atom set specified by _pdbx_struct_pack_gen.asym_id to generate a
               packing picture.
;

   #
   _item.name            "_pdbx_struct_pack_gen.symmetry"
   _item.category_id     pdbx_struct_pack_gen
   _item.mandatory_code  yes
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _item_aliases.alias_name  "_ndb_struct_pack_gen.symmetry"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_pack_gen.symmetry"
   #
save_
#
save__pdbx_struct_pack_gen.color_red
   _item_description.description  "Gives rgb color code in order to produce atlas entry packing picture."
   #
   _item.name            "_pdbx_struct_pack_gen.color_red"
   _item.category_id     pdbx_struct_pack_gen
   _item.mandatory_code  no
   #
   _item_default.value  ?
   #
   _item_type.code  float
   #
   _item_examples.case  0.6
   #
   _item_aliases.alias_name  "_ndb_struct_pack_gen.color_red"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_pack_gen.color_red"
   #
save_
#
save__pdbx_struct_pack_gen.color_green
   _item_description.description  "Gives rgb color code in order to produce atlas entry packing picture."
   #
   _item.name            "_pdbx_struct_pack_gen.color_green"
   _item.category_id     pdbx_struct_pack_gen
   _item.mandatory_code  no
   #
   _item_default.value  ?
   #
   _item_type.code  float
   #
   _item_examples.case  0.6
   #
   _item_aliases.alias_name  "_ndb_struct_pack_gen.color_green"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_pack_gen.color_green"
   #
save_
#
save__pdbx_struct_pack_gen.color_blue
   _item_description.description  "Gives rgb color code in order to produce atlas entry packing picture."
   #
   _item.name            "_pdbx_struct_pack_gen.color_blue"
   _item.category_id     pdbx_struct_pack_gen
   _item.mandatory_code  no
   #
   _item_default.value  ?
   #
   _item_type.code  float
   #
   _item_examples.case  0.6
   #
   _item_aliases.alias_name  "_ndb_struct_pack_gen.color_blue"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_pack_gen.color_blue"
   #
save_
#
save__pdbx_struct_pack_gen.crystal_type
   _item_description.description  "Crystal type"
   #
   _item.name            "_pdbx_struct_pack_gen.crystal_type"
   _item.category_id     pdbx_struct_pack_gen
   _item.mandatory_code  no
   #
   _item_default.value  ?
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_struct_pack_gen.crystal_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_pack_gen.crystal_type"
   #
save_
#
save__pdbx_struct_pack_gen.packing_type
   _item_description.description  "Packing type"
   #
   _item.name            "_pdbx_struct_pack_gen.packing_type"
   _item.category_id     pdbx_struct_pack_gen
   _item.mandatory_code  no
   #
   _item_default.value  ?
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_struct_pack_gen.packing_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_pack_gen.packing_type"
   #
save_
#
save_pdbx_trna_info
   _category.description     
;              Data items in the PDBX_TRNA_INFO category are still used until
               the 'entity' categories are entered into the database, even though the
               T-RNA is repeated.
;

   _category.id              pdbx_trna_info
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_trna_info.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry TRNA04
;

   _category_examples.case    
;
     loop_
     _pdbx_trna_info.id
     _pdbx_trna_info.name
     _pdbx_trna_info.num_per_asym_unit
     1  'Yeast Phenylalanine T-RNA' 1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_trna_info
   #
save_
#
save__pdbx_trna_info.id
   _item_description.description  "Serial number."
   #
   _item.name            "_pdbx_trna_info.id"
   _item.category_id     pdbx_trna_info
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_ndb_trna_info.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_trna_info.id"
   #
save_
#
save__pdbx_trna_info.name
   _item_description.description  "Name of trna."
   #
   _item.name            "_pdbx_trna_info.name"
   _item.category_id     pdbx_trna_info
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Yeast Phenylalanine T-RNA"
   #
   _item_aliases.alias_name  "_ndb_trna_info.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_trna_info.name"
   #
save_
#
save__pdbx_trna_info.num_per_asym_unit
   _item_description.description  "Number of trna molecules per asymmetric unit."
   #
   _item.name            "_pdbx_trna_info.num_per_asym_unit"
   _item.category_id     pdbx_trna_info
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_ndb_trna_info.num_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_trna_info.num_per_asym_unit"
   #
save_
#
save_pdbx_unpair
   _category.description     
;              These records give information about residues which do not pair
               (h-bond) in the asymmetric unit.

               The records about Watson-Crick base pairing depend on these
               records.
;

   _category.id              pdbx_unpair
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_key.name  "_pdbx_unpair.chain_id"
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry PDR001
;

   _category_examples.case    
;
    loop_
    _pdbx_unpair.chain_id
    _pdbx_unpair.residue_name
    _pdbx_unpair.residue_number
         A    A   1
         B    T   21
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_unpair
   #
save_
#
save__pdbx_unpair.chain_id
   _item_description.description  "Strand id."
   #
   _item.name            "_pdbx_unpair.chain_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_aliases.alias_name  "_ndb_unpair.chain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_unpair.chain_id"
   #
save_
#
save__pdbx_unpair.residue_name
   _item_description.description  "Name of residue which does not pair."
   #
   _item.name            "_pdbx_unpair.residue_name"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     G  
     U  
   #
   _item_aliases.alias_name  "_ndb_unpair.residue_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_unpair.residue_name"
   #
save_
#
save__pdbx_unpair.residue_number
   _item_description.description  "Number of residue which does not pair."
   #
   _item.name            "_pdbx_unpair.residue_number"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_ndb_unpair.residue_number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_unpair.residue_number"
   #
save_
#
save_pdbx_refine_ls_restr_ncs
   _category.description     
;      Holds details of NCS restraints in cases where multiple
       conditions are provided for each domain.
;

   _category.id              pdbx_refine_ls_restr_ncs
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_refine_ls_restr_ncs.dom_id"
   #
   _ndb_category_examples.detail  .
   _ndb_category_examples.case    
;  loop_
   _pdbx_refine_ls_restr_ncs.dom_id
   _pdbx_refine_ls_restr_ncs.type
   _pdbx_refine_ls_restr_ncs.number
   _pdbx_refine_ls_restr_ncs.rms_dev
   _pdbx_refine_ls_restr_ncs.weight
   'd1'  'tight positional'  402  0.683  0.050
   'd1'  'medium positional' 184  0.422  0.050
   'd1'  'loose positional'  305  1.092  5.000
;

   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     refine_group     
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_refine_ls_restr_ncs
   #
save_
#
save__pdbx_refine_ls_restr_ncs.dom_id
   _item_description.description  
;   This data item is a pointer to _struct_ncs_dom.id in the
    STRUCT_NCS_DOM category.
;

   #
   _item.name            "_pdbx_refine_ls_restr_ncs.dom_id"
   _item.category_id     pdbx_refine_ls_restr_ncs
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  d1
   #
   _item_aliases.alias_name  "_rcsb_refine_ls_restr_ncs.dom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_refine_ls_restr_ncs.dom_id"
   #
save_
#
save__pdbx_refine_ls_restr_ncs.type
   _item_description.description  
;
               The type of restraint applied to the domain
               specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains
               against which it was restrained.
;

   #
   _item.name            "_pdbx_refine_ls_restr_ncs.type"
   _item.category_id     pdbx_refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  0.49
   #
   _item_aliases.alias_name  "_rcsb_refine_ls_restr_ncs.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_refine_ls_restr_ncs.type"
   #
save_
#
save__pdbx_refine_ls_restr_ncs.number
   _item_description.description  
;
               The number of this type of restraint applied to the domain
               specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains
               against which it was restrained.
;

   #
   _item.name            "_pdbx_refine_ls_restr_ncs.number"
   _item.category_id     pdbx_refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  402
   #
   _item_aliases.alias_name  "_rcsb_refine_ls_restr_ncs.number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_refine_ls_restr_ncs.number"
   #
save_
#
save__pdbx_refine_ls_restr_ncs.rms_dev
   _item_description.description  
;
               The root-mean-square deviation in restraints for the domain
               specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains
               against which it was restrained.
;

   #
   _item.name            "_pdbx_refine_ls_restr_ncs.rms_dev"
   _item.category_id     pdbx_refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.49
   #
   _item_aliases.alias_name  "_rcsb_refine_ls_restr_ncs.rms_dev"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_refine_ls_restr_ncs.rms_dev"
   #
save_
#
save__pdbx_refine_ls_restr_ncs.weight
   _item_description.description  
;
               The value of the weighting coefficient used in
               non-crystalographic restaint in the domain
               specified by _pdbx_refine_ls_restr_ncs.dom_id
               to equivalent atomic positions in the domains
               against which it was restrained.
;

   #
   _item.name            "_pdbx_refine_ls_restr_ncs.weight"
   _item.category_id     pdbx_refine_ls_restr_ncs
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.50
   #
   _item_aliases.alias_name  "_rcsb_refine_ls_restr_ncs.weight"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_refine_ls_restr_ncs.weight"
   #
save_
#
save_pdbx_struct_ncs_virus_gen
   _category.description     
;              Data items in the PDBX_STRUCT_NCS_VIRUS_GEN category record details
               about the generation of virus structures from NCS matrix operators.
;

   _category.id              pdbx_struct_ncs_virus_gen
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_ncs_virus_gen.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
     loop_
    _pdbx_struct_ncs_virus_gen.id
    _pdbx_struct_ncs_virus_gen.oper_id
    _pdbx_struct_ncs_virus_gen.asym_id
    _pdbx_struct_ncs_virus_gen.pdb_chain_id
    1 1 A A
    2 2 B B
    3 3 C C
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_ncs_virus_gen
   #
save_
#
save__pdbx_struct_ncs_virus_gen.id
   _item_description.description  "Unique id for generator."
   #
   _item.name            "_pdbx_struct_ncs_virus_gen.id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
   _item_aliases.alias_name  "_rcsb_struct_ncs_virus_gen.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_ncs_virus_gen.id"
   #
save_
#
save__pdbx_struct_ncs_virus_gen.oper_id
   _item_description.description  "Identifies the NCS operation (_struct_ncs_oper.id)"
   #
   _item.name            "_pdbx_struct_ncs_virus_gen.oper_id"
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_linked.child_name   "_pdbx_struct_ncs_virus_gen.oper_id"
   _item_linked.parent_name  "_struct_ncs_oper.id"
   #
   _item_aliases.alias_name  "_rcsb_struct_ncs_virus_gen.oper_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_ncs_virus_gen.oper_id"
   #
save_
#
save__pdbx_struct_ncs_virus_gen.asym_id
   _item_description.description  
;              The NCS operation is applied to the component of
               the asymmetric unit identified by this id.
;

   #
   _item.name            "_pdbx_struct_ncs_virus_gen.asym_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
   _item_linked.child_name   "_pdbx_struct_ncs_virus_gen.asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
   _item_aliases.alias_name  "_rcsb_struct_ncs_virus_gen.asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_ncs_virus_gen.asym_id"
   #
save_
#
save__pdbx_struct_ncs_virus_gen.pdb_chain_id
   _item_description.description  
;              The NCS operation is applied to the chain identified
               by this id.
;

   #
   _item.name            "_pdbx_struct_ncs_virus_gen.pdb_chain_id"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
   _item_aliases.alias_name  "_rcsb_struct_ncs_virus_gen.pdb_chain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_ncs_virus_gen.pdb_chain_id"
   #
save_
#
save__atom_site.pdbx_group_NDB
   _item_description.description  "The ATOM group code used by the NDB."
   #
   _item.name            "_atom_site.pdbx_group_NDB"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_group_NDB"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site.pdbx_group_NDB"
   #
save_
#
save__atom_site.pdbx_atom_group
   _item_description.description  "The ATOM group code used by the NDB."
   #
   _item.name            "_atom_site.pdbx_atom_group"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_atom_group"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site.pdbx_atom_group"
   #
save_
#
save__atom_site.pdbx_label_seq_num
   _item_description.description  "Sequential residue number used by NDB."
   #
   _item.name            "_atom_site.pdbx_label_seq_num"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_label_seq_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site.pdbx_label_seq_num"
   #
save_
#
save__atom_site.pdbx_not_in_asym
   _item_description.description  "Will identify with a 'Y' that this strand got generated."
   #
   _item.name            "_atom_site.pdbx_not_in_asym"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site.ndb_not_in_asym"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site.pdbx_not_in_asym"
   #
save_
#
save__atom_site_anisotrop.pdbx_not_in_asym
   _item_description.description  "Will identify with a 'Y' that this strand got generated."
   #
   _item.name            "_atom_site_anisotrop.pdbx_not_in_asym"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_not_in_asym"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site_anisotrop.pdbx_not_in_asym"
   #
save_
#
save__atom_site_anisotrop.pdbx_PDB_residue_no
   _item_description.description  "PDB residue number."
   #
   _item.name            "_atom_site_anisotrop.pdbx_PDB_residue_no"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_PDB_residue_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site_anisotrop.pdbx_PDB_residue_no"
   #
save_
#
save__atom_site_anisotrop.pdbx_PDB_residue_name
   _item_description.description  "PDB residue name."
   #
   _item.name            "_atom_site_anisotrop.pdbx_PDB_residue_name"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_PDB_residue_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site_anisotrop.pdbx_PDB_residue_name"
   #
save_
#
save__atom_site_anisotrop.pdbx_PDB_strand_id
   _item_description.description  "PDB strand id."
   #
   _item.name            "_atom_site_anisotrop.pdbx_PDB_strand_id"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_PDB_strand_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site_anisotrop.pdbx_PDB_strand_id"
   #
save_
#
save__atom_site_anisotrop.pdbx_PDB_atom_name
   _item_description.description  "PDB atom name."
   #
   _item.name            "_atom_site_anisotrop.pdbx_PDB_atom_name"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_PDB_atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site_anisotrop.pdbx_PDB_atom_name"
   #
save_
#
save__atom_site_anisotrop.pdbx_auth_atom_name
   _item_description.description  "Author's atom name."
   #
   _item.name            "_atom_site_anisotrop.pdbx_auth_atom_name"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_auth_atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site_anisotrop.pdbx_auth_atom_name"
   #
save_
#
save__atom_site_anisotrop.pdbx_label_ins_code
   _item_description.description  "NDB INSERTION CODE"
   #
   _item.name            "_atom_site_anisotrop.pdbx_label_ins_code"
   _item.category_id     atom_site_anisotrop
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_atom_site_anisotrop.ndb_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_atom_site_anisotrop.pdbx_label_ins_code"
   #
save_
#
save__chem_comp.pdbx_class_1
   _item_description.description  
;             Internal classifier used to organize ligand
              dictionary (broad chemical class).
;

   #
   _item.name            "_chem_comp.pdbx_class_1"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "HETEROCYCLIC AROMATIC COMPOUNDS"
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_class_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp.pdbx_class_1"
   #
save_
#
save__chem_comp.pdbx_class_2
   _item_description.description  
;             Internal classifier used to organize ligand
              dictionary (notable chemical features).
;

   #
   _item.name            "_chem_comp.pdbx_class_2"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "COMPOUNDS WITH THIAZOLIDINE"
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_class_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp.pdbx_class_2"
   #
save_
#
save__chem_comp.pdbx_comp_type
   _item_description.description  "A type classification of this chemical component."
   #
   _item.name            "_chem_comp.pdbx_comp_type"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "metal cation"             .  
     "metal-containing ligand"  .  
   #
   _item_aliases.alias_name  "_chem_comp.ndb_comp_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp.pdbx_comp_type"
   #
save_
#
save__chem_comp.pdbx_reserved_name
   _item_description.description  
;      Previous chemical name used for this component if
       a name correction has been made.
;

   #
   _item.name            "_chem_comp.pdbx_reserved_name"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_reserved_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp.pdbx_reserved_name"
   #
save_
#
save__chem_comp.pdbx_status
   _item_description.description  "Release status of component"
   #
   _item.name            "_chem_comp.pdbx_status"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_status"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp.pdbx_status"
   #
save_
#
save__chem_comp.pdbx_type_modified
   _item_description.description  "Modification flag."
   #
   _item.name            "_chem_comp.pdbx_type_modified"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1  1  
     1  0  
     0  0  
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_type_modified"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp.pdbx_type_modified"
   #
save_
#
save__chem_comp.pdbx_casnum
   _item_description.description  "Chemical Abstract Service identifier."
   #
   _item.name            "_chem_comp.pdbx_casnum"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_casnum"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp.pdbx_casnum"
   #
save_
#
save__chem_comp.pdbx_smiles
   _item_description.description  "SMILES code for component."
   #
   _item.name            "_chem_comp.pdbx_smiles"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_smiles"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp.pdbx_smiles"
   #
save_
#
save__chem_comp.pdbx_nscnum
   _item_description.description  "NSC identifier for component."
   #
   _item.name            "_chem_comp.pdbx_nscnum"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_chem_comp.rcsb_nscnum"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp.pdbx_nscnum"
   #
save_
#
save__database.pdbx_code_NDB
   _item_description.description  
;
               The code assigned by the NDB.
;

   #
   _item.name            "_database.pdbx_code_NDB"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  BDL001
   #
   _item_aliases.alias_name  "_database.ndb_code_NDB"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_database.pdbx_code_NDB"
   #
save_
#
save__database.pdbx_code_PDB
   _item_description.description  
;
               The code assigned by the PDB.
;

   #
   _item.name            "_database.pdbx_code_PDB"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  1BNA
   #
   _item_aliases.alias_name  "_database.ndb_code_PDB"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_database.pdbx_code_PDB"
   #
save_
#
save__database.pdbx_related_codes_PDB
   _item_description.description  
;
             The codes of related PDB entries.
;

   #
   _item.name            "_database.pdbx_related_codes_PDB"
   _item.category_id     database
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  1NK1,1NK2
   #
   _item_aliases.alias_name  "_database.rcsb_related_codes_PDB"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_database.pdbx_related_codes_PDB"
   #
save_
#
save__database_PDB_rev.pdbx_record_revised_1
   _item_description.description  
;
               The first PDB record name that was revised.

       OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type
;

   #
   _item.name            "_database_PDB_rev.pdbx_record_revised_1"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     TITLE   
     HEADER  
     COMPND  
     SOURCE  
   #
   _item_aliases.alias_name  "_database_PDB_rev.rcsb_record_revised_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_database_PDB_rev.pdbx_record_revised_1"
   #
save_
#
save__database_PDB_rev.pdbx_record_revised_2
   _item_description.description  
;
               The second PDB record name that was revised.

       OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type
;

   #
   _item.name            "_database_PDB_rev.pdbx_record_revised_2"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     TITLE   
     HEADER  
     COMPND  
     SOURCE  
   #
   _item_aliases.alias_name  "_database_PDB_rev.rcsb_record_revised_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_database_PDB_rev.pdbx_record_revised_2"
   #
save_
#
save__database_PDB_rev.pdbx_record_revised_3
   _item_description.description  
;
               The third PDB record name that was revised.

       OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type
;

   #
   _item.name            "_database_PDB_rev.pdbx_record_revised_3"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     TITLE   
     HEADER  
     COMPND  
     SOURCE  
   #
   _item_aliases.alias_name  "_database_PDB_rev.rcsb_record_revised_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_database_PDB_rev.pdbx_record_revised_3"
   #
save_
#
save__database_PDB_rev.pdbx_record_revised_4
   _item_description.description  
;
               The fourth PDB record name that was revised.

       OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type
;

   #
   _item.name            "_database_PDB_rev.pdbx_record_revised_4"
   _item.category_id     database_PDB_rev
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     TITLE   
     HEADER  
     COMPND  
     SOURCE  
   #
   _item_aliases.alias_name  "_database_PDB_rev.rcsb_record_revised_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_database_PDB_rev.pdbx_record_revised_4"
   #
save_
#
save__diffrn_measurement.pdbx_date
   _item_description.description  "The date of data measurement"
   #
   _item.name            "_diffrn_measurement.pdbx_date"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  yyyy-mm-dd
   #
   _item_aliases.alias_name  "_diffrn_measurement.ndb_date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_diffrn_measurement.pdbx_date"
   #
save_
#
save__diffrn_source.pdbx_synchrotron_y_n
   _item_description.description  "Yes/No if synchrotron source was used or not."
   #
   _item.name            "_diffrn_source.pdbx_synchrotron_y_n"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Y  
     N  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn_source.pdbx_synchrotron_y_n"  N  .  
     "_diffrn_source.pdbx_synchrotron_y_n"  Y  .  
   #
   _item_aliases.alias_name  "_diffrn_source.ndb_synchrotron_y_n"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_diffrn_source.pdbx_synchrotron_y_n"
   #
save_
#
save__diffrn_source.pdbx_source_specific_beamline
   _item_description.description  "Beamline for synchrotron source."
   #
   _item.name            "_diffrn_source.pdbx_source_specific_beamline"
   _item.category_id     diffrn_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     6A2        
     7.2        
     9.5        
     9.6        
     A-1        
     A1         
     BL-6A      
     BW6        
     BW7B       
     F-1        
     F1         
     PX7.2      
     PX9.6      
     UNDULATOR  
     W32        
     WIGGLER    
     X11        
     X12C       
     X25        
     X26-C      
     X31        
     X4A        
     X8C        
   #
   _item_aliases.alias_name  "_diffrn_source.ndb_source_specific_beamline"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_diffrn_source.pdbx_source_specific_beamline"
   #
save_
#
save__entity.pdbx_entities_per_biological_unit
   _item_description.description  "Number of entity molecules in the biological assembly."
   #
   _item.name            "_entity.pdbx_entities_per_biological_unit"
   _item.category_id     entity
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
   _item_aliases.alias_name  "_entity.bmcd_entities_per_biological_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity.pdbx_entities_per_biological_unit"
   #
save_
#
save__entity_keywords.pdbx_antibody_isotype
   _item_description.description  "PDB placeholder."
   #
   _item.name            "_entity_keywords.pdbx_antibody_isotype"
   _item.category_id     entity_keywords
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_entity_keywords.ndb_antibody_isotype"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_keywords.pdbx_antibody_isotype"
   #
save_
#
save__entity_poly.pdbx_build_self_reference
   _item_description.description  
;              A code to indicate that this sequence should be assigned
               a PDB sequence reference.
;

   #
   _item.name            "_entity_poly.pdbx_build_self_reference"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_examples.case  Y
   #
   _item_aliases.alias_name  "_entity_poly.rcsb_build_self_reference"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_build_self_reference"
   #
save_
#
save__entity_poly.pdbx_N_terminal_seq_one_letter_code
   _item_description.description  "N-terminal cloning artifacts and/or HIS tag."
   #
   _item.name            "_entity_poly.pdbx_N_terminal_seq_one_letter_code"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  HHHHHH
   #
   _item_aliases.alias_name  "_entity_poly.rcsb_N_terminal_seq_one_letter_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_N_terminal_seq_one_letter_code"
   #
save_
#
save__entity_poly.pdbx_C_terminal_seq_one_letter_code
   _item_description.description  "C-terminal cloning artifacts and/or HIS tag."
   #
   _item.name            "_entity_poly.pdbx_C_terminal_seq_one_letter_code"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  HHHHHH
   #
   _item_aliases.alias_name  "_entity_poly.rcsb_C_terminal_seq_one_letter_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_C_terminal_seq_one_letter_code"
   #
save_
#
save__entity_poly.pdbx_seq_three_letter_code
   _item_description.description  
;              Chemical sequence expressed as string of three-letter
               amino acid codes.
;

   #
   _item.name            "_entity_poly.pdbx_seq_three_letter_code"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
   _item_examples.detail
     ALA  alanine  
     ARG  arginine  
     ASN  asparagine  
     ASP  aspartic-acid  
     ASX  "ambiguous asparagine/aspartic-acid"  
     CYS  cysteine  
     GLN  glutamine  
     GLU  glutamic-acid  
     GLY  glycine  
     GLX  "ambiguous glutamine/glutamic acid"  
     HIS  histidine  
     ILE  isoleucine  
     LEU  leucine  
     LYS  lysine  
     MET  methionine  
     PHE  phenylalanine  
     PRO  proline  
     SER  serine  
     THR  threonine  
     TRP  tryptophan  
     TYR  tyrosine  
     VAL  valine  
     1MA  1-methyladenosine  
     5MC  5-methycytosine  
     OMC  2(prime)-O-methycytodine  
     1MG  1-methyguanosine  
     2MG  N(2)-methyguanosine  
     M2G  N(2)-dimethyguanosine  
     7MG  7-methyguanosine  
     0MG  2(prime)-O-methyguanosine  
     H2U  diydrouridine  
     5MU  ribosylthymidine  
     PSU  pseudouridine  
     ACE  "acetic acid"  
     FOR  "formic acid"  
     HOH  water  
     UNK  other  
   #
   _item_aliases.alias_name  "_entity_poly.ndb_seq_three_letter_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_seq_three_letter_code"
   #
save_
#
save__entity_poly.pdbx_seq_db_name
   _item_description.description  
;              The name of the sequence data base containing a database entry
               for this sequence.
;

   #
   _item.name            "_entity_poly.pdbx_seq_db_name"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     EMBL  
     GB    
     PIR   
     SWS   
     UNP   
   #
   loop_
   _item_examples.case
     "Enter UNP for a Uniport entry"  
     "Enter SWS for a Swiss-Prot entry"  
     "Enter GB for a GenBank entry"  
     "Enter EMBL for an European Molecular Biology Laboratory entry"  
     "Enter PIR for a Protein Information Resource entry"  
   #
   _item_aliases.alias_name  "_entity_poly.rcsb_seq_db_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_seq_db_name"
   #
save_
#
save__entity_poly.pdbx_seq_db_id
   _item_description.description  "The identifier for this sequence in the sequence data base."
   #
   _item.name            "_entity_poly.pdbx_seq_db_id"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  P00730
   #
   _item_aliases.alias_name  "_entity_poly.rcsb_seq_db_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_seq_db_id"
   #
save_
#
save__entity_poly.pdbx_seq_align_begin
   _item_description.description  
;              The sequence position in the database sequence at which the
               alignment with your sequence begins.
;

   #
   _item.name            "_entity_poly.pdbx_seq_align_begin"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  59
   #
   _item_aliases.alias_name  "_entity_poly.rcsb_seq_align_begin"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_seq_align_begin"
   #
save_
#
save__entity_poly.pdbx_seq_align_end
   _item_description.description  
;              The sequence position in the database sequence at which the
               alignment with your sequence ends.
;

   #
   _item.name            "_entity_poly.pdbx_seq_align_end"
   _item.category_id     entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  685
   #
   _item_aliases.alias_name  "_entity_poly.rcsb_seq_align_end"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_poly.pdbx_seq_align_end"
   #
save_
#
save__entity_src_gen.pdbx_gene_src_culture_collection
   _item_description.description  "Culture collection identifier."
   #
   _item.name            "_entity_src_gen.pdbx_gene_src_culture_collection"
   _item.category_id     entity_src_gen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  6051
   #
   _item_aliases.alias_name  "_entity_src_gen.ndb_gene_src_culture_collection"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_src_gen.pdbx_gene_src_culture_collection"
   #
save_
#
save__entity_src_nat.pdbx_culture_collection
   _item_description.description  "Culture Collection identifier."
   #
   _item.name            "_entity_src_nat.pdbx_culture_collection"
   _item.category_id     entity_src_nat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  6051
   #
   _item_aliases.alias_name  "_entity_src_nat.ndb_culture_collection"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_entity_src_nat.pdbx_culture_collection"
   #
save_
#
save__exptl_crystal.pdbx_crystal_image
   _item_description.description  
;              A code to indicate that a crystal image is available
               for this crystal.
;

   #
   _item.name            "_exptl_crystal.pdbx_crystal_image"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_aliases.alias_name  "_exptl_crystal.bmcd_crystal_image"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal.pdbx_crystal_image"
   #
save_
#
save__exptl_crystal.pdbx_x-ray_image
   _item_description.description  
;              A code to indicate that an x-ray image is available for
               this crystal.
;

   #
   _item.name            "_exptl_crystal.pdbx_x-ray_image"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   _item_aliases.alias_name  "_exptl_crystal.bmcd_x-ray_image"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal.pdbx_x-ray_image"
   #
save_
#
save__exptl_crystal.pdbx_x-ray_image_type
   _item_description.description  "A description of the type of x-ray image for this crystal."
   #
   _item.name            "_exptl_crystal.pdbx_x-ray_image_type"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_exptl_crystal.bmcd_x-ray_image_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal.pdbx_x-ray_image_type"
   #
save_
#
save__exptl_crystal.pdbx_crystal_diffrn_limit
   _item_description.description  "The measured diffraction limit for this crystal."
   #
   _item.name            "_exptl_crystal.pdbx_crystal_diffrn_limit"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_exptl_crystal.bmcd_crystal_diffrn_limit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal.pdbx_crystal_diffrn_limit"
   #
save_
#
save__exptl_crystal.pdbx_crystal_diffrn_lifetime
   _item_description.description  "The measured diffraction limit for this crystal."
   #
   _item.name            "_exptl_crystal.pdbx_crystal_diffrn_lifetime"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  hours
   #
   _item_aliases.alias_name  "_exptl_crystal.bmcd_crystal_diffrn_lifetime"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal.pdbx_crystal_diffrn_lifetime"
   #
save_
#
save__exptl_crystal.pdbx_crystal_direction_1
   _item_description.description  "The crystal size along the first measured direction in millimeters."
   #
   _item.name            "_exptl_crystal.pdbx_crystal_direction_1"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
   _item_aliases.alias_name  "_exptl_crystal.bmcd_crystal_direction_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal.pdbx_crystal_direction_1"
   #
save_
#
save__exptl_crystal.pdbx_crystal_direction_2
   _item_description.description  "The crystal size along the second measured direction in millimeters."
   #
   _item.name            "_exptl_crystal.pdbx_crystal_direction_2"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
   _item_aliases.alias_name  "_exptl_crystal.bmcd_crystal_direction_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal.pdbx_crystal_direction_2"
   #
save_
#
save__exptl_crystal.pdbx_crystal_direction_3
   _item_description.description  "The crystal size along the third measured direction in millimeters."
   #
   _item.name            "_exptl_crystal.pdbx_crystal_direction_3"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
   _item_aliases.alias_name  "_exptl_crystal.bmcd_crystal_direction_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal.pdbx_crystal_direction_3"
   #
save_
#
save__exptl_crystal.pdbx_mosaic_method
   _item_description.description  
;              How parameters derived from the spot shape (such as mosaic block
               size and rotation, beam divergence, and crossfire) and their
	       errors were estimated. See the related items section.

	       This can be a written description or a citation to a specific
	       software package that determined these parameters.

	       Note, these parameters are considered derived terms from the
	       data, as opposed to measured terms from the instrument (such
	       as diffrn_radiation.div_x_source, a term similar to
	       pdbx_crystal_alignment.crossfire_x).
;

   #
   _item.name            "_exptl_crystal.pdbx_mosaic_method"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_exptl_crystal.pdbx_mosaicity"                    associated_value  
     "_exptl_crystal.pdbx_mosaic_block_size"            associated_value  
     "_pdbx_crystal_alignment.overall_beam_divergence"  associated_value  
     "_pdbx_crystal_alignment.crossfire_x"              associated_value  
     "_pdbx_crystal_alignment.crossfire_y"              associated_value  
     "_pdbx_crystal_alignment.crossfire_xy"             associated_value  
   #
save_
#
save__exptl_crystal.pdbx_mosaic_block_size
   _item_description.description  
;
    Isotropic and resolution-independent term representing the average size of
    mosaic domains in the crystal specified in Angstroms.  Larger size indicates
    better ordered crystals.
;

   #
   _item.name            "_exptl_crystal.pdbx_mosaic_block_size"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
   _item_related.related_name   "_exptl_crystal.pdbx_mosaic_method"
   _item_related.function_code  associated_value
   #
save_
#
save__exptl_crystal.pdbx_mosaic_block_size_esd
   _item_description.description  "    The uncertainty in the mosaic block size estimate for the crystal."
   #
   _item.name            "_exptl_crystal.pdbx_mosaic_block_size_esd"
   _item.category_id     exptl_crystal
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
   _item_related.related_name   "_exptl_crystal.pdbx_mosaic_block_size"
   _item_related.function_code  associated_esd
   #
save_
#
save__exptl_crystal_grow_comp.pdbx_conc_final
   _item_description.description  
;              The concentration of this component in the final
               crystallization solution. This data item should
               include units of concentration.
;

   #
   _item.name            "_exptl_crystal_grow_comp.pdbx_conc_final"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_exptl_crystal_grow_comp.bmcd_conc_final"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal_grow_comp.pdbx_conc_final"
   #
save_
#
save__exptl_crystal_grow_comp.pdbx_bath
   _item_description.description  "The identification of the cystallization bath."
   #
   _item.name            "_exptl_crystal_grow_comp.pdbx_bath"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_exptl_crystal_grow_comp.ndb_bath"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal_grow_comp.pdbx_bath"
   #
save_
#
save__exptl_crystal_grow_comp.pdbx_salt
   _item_description.description  "The identification of the crystallization salt."
   #
   _item.name            "_exptl_crystal_grow_comp.pdbx_salt"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_exptl_crystal_grow_comp.ndb_salt"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal_grow_comp.pdbx_salt"
   #
save_
#
save__exptl_crystal_grow_comp.pdbx_soak_salt
   _item_description.description  "The identification of the crystallization soaking salt."
   #
   _item.name            "_exptl_crystal_grow_comp.pdbx_soak_salt"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_exptl_crystal_grow_comp.ndb_soak_salt"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal_grow_comp.pdbx_soak_salt"
   #
save_
#
save__exptl_crystal_grow_comp.pdbx_soak_solv
   _item_description.description  "The identification of the crystallization soaking solvent"
   #
   _item.name            "_exptl_crystal_grow_comp.pdbx_soak_solv"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_exptl_crystal_grow_comp.ndb_soak_solv"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal_grow_comp.pdbx_soak_solv"
   #
save_
#
save__exptl_crystal_grow_comp.pdbx_solv
   _item_description.description  "The identification of the crystallization solvent."
   #
   _item.name            "_exptl_crystal_grow_comp.pdbx_solv"
   _item.category_id     exptl_crystal_grow_comp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_exptl_crystal_grow_comp.ndb_solv"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_exptl_crystal_grow_comp.pdbx_solv"
   #
save_
#
save__refine_B_iso.pdbx_residue_name
   _item_description.description  
;
              Residue name of those residues treated similarly for
              isotropic B (temperature) factor refinement.
;

   #
   _item.name            "_refine_B_iso.pdbx_residue_name"
   _item.category_id     refine_B_iso
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     G  
     A  
   #
   _item_aliases.alias_name  "_refine_B_iso.ndb_residue_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refine_B_iso.pdbx_residue_name"
   #
save_
#
save__refine_B_iso.pdbx_strand
   _item_description.description  
;
              Asym chain id of residues treated similarly for
              isotropic B (temperature) factor refinement.
;

   #
   _item.name            "_refine_B_iso.pdbx_strand"
   _item.category_id     refine_B_iso
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_aliases.alias_name  "_refine_B_iso.ndb_strand"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refine_B_iso.pdbx_strand"
   #
save_
#
save__refine_B_iso.pdbx_residue_num
   _item_description.description  
;
              Resiude number of residues treated similarly for
              isotropic B (temperature) factor refinement.
;

   #
   _item.name            "_refine_B_iso.pdbx_residue_num"
   _item.category_id     refine_B_iso
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_aliases.alias_name  "_refine_B_iso.ndb_residue_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refine_B_iso.pdbx_residue_num"
   #
save_
#
save__refine_hist.pdbx_number_atoms_solvent
   _item_description.description  "Number of solvent atoms used in refinement"
   #
   _item.name            "_refine_hist.pdbx_number_atoms_solvent"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_number_atoms_solvent"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refine_hist.pdbx_number_atoms_solvent"
   #
save_
#
save__refine_hist.pdbx_number_atoms_total
   _item_description.description  "Number of atoms used in refinement"
   #
   _item.name            "_refine_hist.pdbx_number_atoms_total"
   _item.category_id     refine_hist
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_refine_hist.rcsb_number_atoms_total"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refine_hist.pdbx_number_atoms_total"
   #
save_
#
save__refln.pdbx_anomalous_diff
   _item_description.description  "The measured anomalous difference."
   #
   _item.name            "_refln.pdbx_anomalous_diff"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refln.ndb_anomalous_diff"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refln.pdbx_anomalous_diff"
   #
save_
#
save__refln.pdbx_anomalous_diff_sigma
   _item_description.description  "The standard deviation in the anomalous difference."
   #
   _item.name            "_refln.pdbx_anomalous_diff_sigma"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refln.ndb_anomalous_diff_sigma"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refln.pdbx_anomalous_diff_sigma"
   #
save_
#
save__refln.pdbx_phase_cycle
   _item_description.description  "The phasing cycle."
   #
   _item.name            "_refln.pdbx_phase_cycle"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refln.rcsb_phase_cycle"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refln.pdbx_phase_cycle"
   #
save_
#
save__refln.pdbx_cos_phase_calc
   _item_description.description  "The cosine of the calculated phase"
   #
   _item.name            "_refln.pdbx_cos_phase_calc"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refln.rcsb_cos_phase_calc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refln.pdbx_cos_phase_calc"
   #
save_
#
save__refln.pdbx_sin_phase_calc
   _item_description.description  "The sine of the calculated phase."
   #
   _item.name            "_refln.pdbx_sin_phase_calc"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refln.rcsb_sin_phase_calc"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refln.pdbx_sin_phase_calc"
   #
save_
#
save__reflns.pdbx_redundancy_reflns_obs
   _item_description.description  "The redundancy in set of observed reflections."
   #
   _item.name            "_reflns.pdbx_redundancy_reflns_obs"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_reflns.ndb_redundancy_reflns_obs"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns.pdbx_redundancy_reflns_obs"
   #
save_
#
save__reflns_shell.pdbx_redundancy_reflns_obs
   _item_description.description  "For this shell, the redundancy in the observed reflections."
   #
   _item.name            "_reflns_shell.pdbx_redundancy_reflns_obs"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  3.1
   #
   _item_aliases.alias_name  "_reflns_shell.ndb_redundancy_reflns_obs"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns_shell.pdbx_redundancy_reflns_obs"
   #
save_
#
save__struct.pdbx_details
   _item_description.description  
;
Additional remarks related to this structure deposition that have not
been included in details data items elsewhere.
;

   #
   _item.name            "_struct.pdbx_details"
   _item.category_id     struct
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
Hydrogen bonds between peptide chains follow the Rich and Crick
model II for collagen.
;

   #
   _item_aliases.alias_name  "_struct.ndb_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct.pdbx_details"
   #
save_
#
save__struct.pdbx_title_text
   _item_description.description  
;              A title for the experiment or analysis that is represented in
               the entry.  The default value is the primary citation of the entry.
;

   #
   _item.name            "_struct.pdbx_title_text"
   _item.category_id     struct
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
              Structure of a B-DNA Dodecamer. Conformation and Dynamic.
;

   #
   _item_aliases.alias_name  "_struct.ndb_title_text"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct.pdbx_title_text"
   #
save_
#
save__struct_asym.pdbx_PDB_id
   _item_description.description  
;              This data item is a pointer to _atom_site.pdbx_PDB_strand_id the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_asym.pdbx_PDB_id"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  1ABC
   #
   _item_aliases.alias_name  "_struct_asym.ndb_PDB_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_asym.pdbx_PDB_id"
   #
save_
#
save__struct_asym.pdbx_alt_id
   _item_description.description  
;              This data item is a pointer to _atom_site.ndb_alias_strand_id the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_asym.pdbx_alt_id"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_asym.ndb_alt_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_asym.pdbx_alt_id"
   #
save_
#
save__struct_asym.pdbx_type
   _item_description.description  
;              This data item describes the general type of the structural elements
               in the ATOM_SITE category.
;

   #
   _item.name            "_struct_asym.pdbx_type"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     ATOMN   "nucleic acid"  
     ATOMP   protein  
     ATOMS   sugar  
     HETAD   drug  
     HETAS   solvent  
     HETAI   ion  
     HETAIN  inhibitor  
     HETAC   coenzyme  
     HETIC   "ion complex"  
   #
   _item_aliases.alias_name  "_struct_asym.ndb_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_asym.pdbx_type"
   #
save_
#
save__struct_asym.pdbx_order
   _item_description.description  
;              This data item gives the order of the structural elements in the
               ATOM_SITE category.
;

   #
   _item.name            "_struct_asym.pdbx_order"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_struct_asym.ndb_order"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_asym.pdbx_order"
   #
save_
#
save__struct_asym.pdbx_fraction_per_asym_unit
   _item_description.description  
;              This data item indicates wheather the structural elements exists
               only as part of its whole molecule in the asymmetric unit.
;

   #
   _item.name            "_struct_asym.pdbx_fraction_per_asym_unit"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  half
   #
   _item_aliases.alias_name  "_struct_asym.ndb_fraction_per_asym_unit"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_asym.pdbx_fraction_per_asym_unit"
   #
save_
#
save__struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres
   _item_description.description  
;              This data item provides the information of how many residues
               which do not appear in the SEQRES record are missing at the
               beginning of the strand.
;

   #
   _item.name            "_struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_struct_asym.ndb_missing_num_begin_of_chain_not_in_seqres"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres"
   #
save_
#
save__struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres
   _item_description.description  
;              This data item provides the information of how many residues
               which do not appear in the SEQRES record are missing at the
               end of the strand.
;

   #
   _item.name            "_struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_struct_asym.ndb_missing_num_end_of_chain_not_in_seqres"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres"
   #
save_
#
save__struct_asym.pdbx_missing_num_begin_of_chain_in_seqres
   _item_description.description  
;              This data item provides the information of how many residues
               which do appear in the SEQRES record are missing at the
               beginning of the strand.
;

   #
   _item.name            "_struct_asym.pdbx_missing_num_begin_of_chain_in_seqres"
   _item.category_id     struct_asym
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_struct_asym.ndb_missing_num_begin_of_chain_in_seqres"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_asym.pdbx_missing_num_begin_of_chain_in_seqres"
   #
save_
#
save__struct_biol_gen.pdbx_new_asym_id
   _item_description.description  
;
               This category gives the NDB strand ids for the complete
               biomolecule after it is generated.
;

   #
   _item.name            "_struct_biol_gen.pdbx_new_asym_id"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_new_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_gen.pdbx_new_asym_id"
   #
save_
#
save__struct_biol_gen.pdbx_new_pdb_asym_id
   _item_description.description  
;              This data item is the PDB strand ID of the strand which will be
               generated.
;

   #
   _item.name            "_struct_biol_gen.pdbx_new_pdb_asym_id"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     A  
     B  
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_new_pdb_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_gen.pdbx_new_pdb_asym_id"
   #
save_
#
save__struct_biol_gen.pdbx_color_red
   _item_description.description  "Gives rgb color code of this strand."
   #
   _item.name            "_struct_biol_gen.pdbx_color_red"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_default.value  ?
   #
   _item_type.code  float
   #
   _item_examples.case  0.6
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_color_red"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_gen.pdbx_color_red"
   #
save_
#
save__struct_biol_gen.pdbx_color_green
   _item_description.description  "Gives rgb color code of this strand."
   #
   _item.name            "_struct_biol_gen.pdbx_color_green"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_default.value  ?
   #
   _item_type.code  float
   #
   _item_examples.case  0.6
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_color_green"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_gen.pdbx_color_green"
   #
save_
#
save__struct_biol_gen.pdbx_color_blue
   _item_description.description  "Gives rgb color code of this strand."
   #
   _item.name            "_struct_biol_gen.pdbx_color_blue"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_default.value  ?
   #
   _item_type.code  float
   #
   _item_examples.case  0.6
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_color_blue"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_gen.pdbx_color_blue"
   #
save_
#
save__struct_biol_gen.pdbx_after_begin_residue_no
   _item_description.description  
;
               The new residue number after generation of portions of
               the biomolecule.
;

   #
   _item.name            "_struct_biol_gen.pdbx_after_begin_residue_no"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_after_begin_residue_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_gen.pdbx_after_begin_residue_no"
   #
save_
#
save__struct_biol_gen.pdbx_after_end_residue_no
   _item_description.description  
;
               The new residue number after generation of portions of
               the biomolecule.
;

   #
   _item.name            "_struct_biol_gen.pdbx_after_end_residue_no"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_after_end_residue_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_gen.pdbx_after_end_residue_no"
   #
save_
#
save__struct_biol_gen.pdbx_before_begin_residue_no
   _item_description.description  
;
               The number of the first residue to which the symmetry
               operations have to be applied to generate a portion of
               the biomolecule.
;

   #
   _item.name            "_struct_biol_gen.pdbx_before_begin_residue_no"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_before_begin_residue_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_gen.pdbx_before_begin_residue_no"
   #
save_
#
save__struct_biol_gen.pdbx_before_end_residue_no
   _item_description.description  
;
               The number of the last residue to which the symmetry
               operations have to be applied to generate a portion of
               the biomolecule.
;

   #
   _item.name            "_struct_biol_gen.pdbx_before_end_residue_no"
   _item.category_id     struct_biol_gen
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_biol_gen.ndb_before_end_residue_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_gen.pdbx_before_end_residue_no"
   #
save_
#
save__struct_biol_view.pdbx_vector[1]
   _item_description.description  "translation vector[1]"
   #
   _item.name            "_struct_biol_view.pdbx_vector[1]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_sub_category.id  vector
   #
   _item_aliases.alias_name  "_struct_biol_view.ndb_vector[1]"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_view.pdbx_vector[1]"
   #
save_
#
save__struct_biol_view.pdbx_vector[2]
   _item_description.description  "translation vector[2]"
   #
   _item.name            "_struct_biol_view.pdbx_vector[2]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_sub_category.id  vector
   #
   _item_aliases.alias_name  "_struct_biol_view.ndb_vector[2]"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_view.pdbx_vector[2]"
   #
save_
#
save__struct_biol_view.pdbx_vector[3]
   _item_description.description  "translation vector[3]"
   #
   _item.name            "_struct_biol_view.pdbx_vector[3]"
   _item.category_id     struct_biol_view
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_sub_category.id  vector
   #
   _item_aliases.alias_name  "_struct_biol_view.ndb_vector[3]"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_biol_view.pdbx_vector[3]"
   #
save_
#
save__struct_conn.pdbx_ptnr1_mod_name
   _item_description.description  "The abbreviation of the modifier group."
   #
   _item.name            "_struct_conn.pdbx_ptnr1_mod_name"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     BR        "bromine atom"  
     PT(NH3)2  cis-platinum-(NH3)2  
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr1_mod_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_conn.pdbx_ptnr1_mod_name"
   #
save_
#
save__struct_conn.pdbx_ptnr1_sugar_name
   _item_description.description  
;              The abbreviation of the sugar modifier in the case it is a
               conformer of deoxyribose or ribose.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr1_sugar_name"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case    ARA
   _item_examples.detail  arabinose
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr1_sugar_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_conn.pdbx_ptnr1_sugar_name"
   #
save_
#
save__struct_conn.pdbx_ptnr1_replaced_atom
   _item_description.description  "The name of the atom which got replaced by the modifier."
   #
   _item.name            "_struct_conn.pdbx_ptnr1_replaced_atom"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  O4*
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr1_replaced_atom"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_conn.pdbx_ptnr1_replaced_atom"
   #
save_
#
save__struct_conn.pdbx_ptnr3_auth_ins_code
   _item_description.description  
;
               A component of the identifier for partner 3 of the
               structure connection. This data item is a pointer to
               _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr3_auth_ins_code"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1  
     2  
   #
   _item_aliases.alias_name  "_struct_conn.ndb_ptnr3_auth_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_conn.pdbx_ptnr3_auth_ins_code"
   #
save_
#
save__struct_keywords.pdbx_details
   _item_description.description  
;              Keywords describing this structure.  This is constructed by the
               PROGRAM for the PDB KEYWRD record.
;

   #
   _item.name            "_struct_keywords.pdbx_details"
   _item.category_id     struct_keywords
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "B-DNA, DOUBLE HELIX, MODIFIED"  
     "B-DNA, DOUBLE HELIX, FLIPPED OUT BASES"  
   #
   _item_aliases.alias_name  "_struct_keywords.ndb_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_keywords.pdbx_details"
   #
save_
#
save__struct_mon_prot_cis.pdbx_auth_ins_code
   _item_description.description  "PDB Insertion code"
   #
   _item.name            "_struct_mon_prot_cis.pdbx_auth_ins_code"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_auth_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_mon_prot_cis.pdbx_auth_ins_code"
   #
save_
#
save__struct_mon_prot_cis.pdbx_auth_ins_code_2
   _item_description.description  "PDB Insertion code"
   #
   _item.name            "_struct_mon_prot_cis.pdbx_auth_ins_code_2"
   _item.category_id     struct_mon_prot_cis
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_struct_mon_prot_cis.ndb_auth_ins_code_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_struct_mon_prot_cis.pdbx_auth_ins_code_2"
   #
save_
#
save_pdbx_sequence_annotation
   _category.description     
;     PDBX_SEQUENCE_ANNOTATION holds internal details about molecular sequences
      described in the context of PDB chains.
;

   _category.id              pdbx_sequence_annotation
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_sequence_annotation.pdb_chain_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.case  
;
   _pdbx_sequence_annotation.pdb_chain_id A
   _pdbx_sequence_annotation.ncbi_taxid   188000
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_sequence_annotation
   #
save_
#
save__pdbx_sequence_annotation.pdb_chain_id
   _item_description.description  "PDB chain ID."
   #
   _item.name            "_pdbx_sequence_annotation.pdb_chain_id"
   _item.category_id     pdbx_sequence_annotation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_sequence_annotation.pdb_chain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sequence_annotation.pdb_chain_id"
   #
save_
#
save__pdbx_sequence_annotation.ncbi_taxid
   _item_description.description  "NCBI TaxID"
   #
   _item.name            "_pdbx_sequence_annotation.ncbi_taxid"
   _item.category_id     pdbx_sequence_annotation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_sequence_annotation.ncbi_taxid"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sequence_annotation.ncbi_taxid"
   #
save_
#
save_pdbx_post_process_details
   _category.description     
;              Data items in the PDBX_POST_PROCESS_DETAILS identify
               problems or errors encountered in the post-processing
               of this entry.
;

   _category.id              pdbx_post_process_details
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_post_process_details.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.case  
;
   _pdbx_post_process_details.entry_id RCSB001
   _pdbx_post_process_details.text
   ;
    The missing SEQRES record for chain B was added
   ;
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_post_process_details
   #
save_
#
save__pdbx_post_process_details.entry_id
   _item_description.description  "The value of _pdbx_post_process_details.entry_id identifies the data block."
   #
   _item.name            "_pdbx_post_process_details.entry_id"
   _item.category_id     pdbx_post_process_details
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_post_process_details.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_post_process_details.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_post_process_details.entry_id"
   #
save_
#
save__pdbx_post_process_details.text
   _item_description.description  
;    The text description of changes required to standardize
     this entry.   This should include any errors detected
     or changes in nomenclature.
;

   #
   _item.name            "_pdbx_post_process_details.text"
   _item.category_id     pdbx_post_process_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_rcsb_post_process_details.text"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_post_process_details.text"
   #
save_
#
save__pdbx_post_process_details.seq_details
   _item_description.description  
;    Details concerning the standardization of the chemical
     sequence data in this entry.
;

   #
   _item.name            "_pdbx_post_process_details.seq_details"
   _item.category_id     pdbx_post_process_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_rcsb_post_process_details.seq_details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_post_process_details.seq_details"
   #
save_
#
save_pdbx_post_process_status
   _category.description     
;              Data items in the PDBX_POST_PROCESS_DETAILS record
               the status of post-processed entries.
;

   _category.id              pdbx_post_process_status
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_post_process_status.entry_id"  
     "_pdbx_post_process_status.cycle_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.case  
;
   _pdbx_post_process_status.entry_id   RCSB001
   _pdbx_post_process_status.cycle_id   1
   _pdbx_post_process_status.date_begin '1998-10-22'
   _pdbx_post_process_status.date_end   '1998-10-22'
   _pdbx_post_process_status.details
   ;
     Fix ligand nomenclature
   ;
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_post_process_status
   #
save_
#
save__pdbx_post_process_status.entry_id
   _item_description.description  "The value of _pdbx_post_process_status.entry_id identifies the data block."
   #
   _item.name            "_pdbx_post_process_status.entry_id"
   _item.category_id     pdbx_post_process_status
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_post_process_status.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_post_process_status.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_post_process_status.entry_id"
   #
save_
#
save__pdbx_post_process_status.cycle_id
   _item_description.description  "Identifier for the current cycle of post-processing."
   #
   _item.name            "_pdbx_post_process_status.cycle_id"
   _item.category_id     pdbx_post_process_status
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     1  
     2  
     3  
     4  
     5  
     6  
     7  
     8  
     9  
   #
   _item_examples.case  "1 for the initial cycle"
   #
   _item_aliases.alias_name  "_rcsb_post_process_status.cycle_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_post_process_status.cycle_id"
   #
save_
#
save__pdbx_post_process_status.date_begin
   _item_description.description  "The starting date for the current post-processing cycle."
   #
   _item.name            "_pdbx_post_process_status.date_begin"
   _item.category_id     pdbx_post_process_status
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1998-10-22:09:30
   #
   _item_aliases.alias_name  "_rcsb_post_process_status.date_begin"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_post_process_status.date_begin"
   #
save_
#
save__pdbx_post_process_status.date_end
   _item_description.description  "The completion date for the current post-processing cycle."
   #
   _item.name            "_pdbx_post_process_status.date_end"
   _item.category_id     pdbx_post_process_status
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _item_examples.case  1998-10-22:10:00
   #
   _item_aliases.alias_name  "_rcsb_post_process_status.date_end"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_post_process_status.date_end"
   #
save_
#
save__pdbx_post_process_status.details
   _item_description.description  "A description of the current post-processing cycle."
   #
   _item.name            "_pdbx_post_process_status.details"
   _item.category_id     pdbx_post_process_status
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "Fixing ligand nomenclature."
   #
   _item_aliases.alias_name  "_rcsb_post_process_status.details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_post_process_status.details"
   #
save_
#
save__pdbx_post_process_status.annotator
   _item_description.description  "The name of the annotator."
   #
   _item.name            "_pdbx_post_process_status.annotator"
   _item.category_id     pdbx_post_process_status
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Anke Gelbin"
   #
   _item_aliases.alias_name  "_rcsb_post_process_status.annotator"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_post_process_status.annotator"
   #
save_
#
save_pdbx_struct_link
   _category.description     
;              Data items in the PDBX_STRUCT_LINK category record details about
               covalent linkages in the structure.
;

   _category.id              pdbx_struct_link
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_link.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   _pdbx_category_description.id           pdbx_struct_link
   _pdbx_category_description.description  "Nonstandard residue linkage. The LINK records specify connectivity between residues that is not implied by the primary structure. Connectivity is expressed in terms of the atom names. This record supplements information given in CONECT records."
   #
   _category_examples.case  
;
#
loop_
_pdbx_struct_link.id
_pdbx_struct_link.type
_pdbx_struct_link.ptnr1_label_alt_id
_pdbx_struct_link.ptnr1_label_asym_id
_pdbx_struct_link.ptnr1_label_atom_id
_pdbx_struct_link.ptnr1_label_comp_id
_pdbx_struct_link.ptnr1_label_seq_id
_pdbx_struct_link.ptnr1_label_ins_code
_pdbx_struct_link.ptnr1_symmetry
_pdbx_struct_link.ptnr2_label_alt_id
_pdbx_struct_link.ptnr2_label_asym_id
_pdbx_struct_link.ptnr2_label_atom_id
_pdbx_struct_link.ptnr2_label_comp_id
_pdbx_struct_link.ptnr2_label_seq_id
_pdbx_struct_link.ptnr2_label_ins_code
_pdbx_struct_link.ptnr2_symmetry
_pdbx_struct_link.details
_pdbx_struct_link.pdbx_dist_value
1 metalc ? A CO B12 201 ? 1_555 ? A NE2 HIS 16 ? 1_555 ? 2.217
2 metalc ? C CO B12 201 ? 1_555 ? C NE2 HIS 16 ? 1_555 ? 2.222
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_struct_link
   #
save_
#
save__pdbx_struct_link.id
   _item_description.description  
;              The value of _pdbx_struct_link.id must uniquely identify a record in
               the PDBX_STRUCT_LINK list.
;

   #
   _item.name            "_pdbx_struct_link.id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_struct_link.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.id"
   #
save_
#
save__pdbx_struct_link.type
   _item_description.description  "           The chemical or structural type of the interaction."
   #
   _item.name            "_pdbx_struct_link.type"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     covale            "covalent bond"  
     disulf            "disulfide bridge"  
     hydrog            "hydrogen bond"  
     metalc            "metal coordination"  
     mismat            "mismatched base pairs"  
     saltbr            "ionic interaction"  
     modres            "covalent residue modification"  
     covale_base       "covalent modification of a nucleotide base"  
     covale_sugar      "covalent modification of a nucleotide sugar"  
     covale_phosphate  "covalent modification of a nucleotide phosphate"  
   #
save_
#
save__pdbx_struct_link.ptnr1_label_alt_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.
;

   #
   _item.name            "_pdbx_struct_link.ptnr1_label_alt_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr1_label_alt_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr1_label_alt_id"
   #
save_
#
save__pdbx_struct_link.ptnr1_label_asym_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_link.ptnr1_label_asym_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr1_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr1_label_asym_id"
   #
save_
#
save__pdbx_struct_link.ptnr1_label_atom_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_struct_link.ptnr1_label_atom_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr1_label_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr1_label_atom_id"
   #
save_
#
save__pdbx_struct_link.ptnr1_label_comp_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_link.ptnr1_label_comp_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr1_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr1_label_comp_id"
   #
save_
#
save__pdbx_struct_link.ptnr1_label_seq_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_link.ptnr1_label_seq_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr1_label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr1_label_seq_id"
   #
save_
#
save__pdbx_struct_link.ptnr1_label_ins_code
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.
;

   #
   _item.name            "_pdbx_struct_link.ptnr1_label_ins_code"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr1_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr1_label_ins_code"
   #
save_
#
save__pdbx_struct_link.ptnr1_symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               atom set specified by _pdbx_struct_link.ptnr1_label* to generate the
               first partner in the structure connection.
;

   #
   _item.name            "_pdbx_struct_link.ptnr1_symmetry"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  no
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr1_symmetry"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr1_symmetry"
   #
save_
#
save__pdbx_struct_link.ptnr2_label_alt_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_sites_alt.id in the
               ATOM_SITES_ALT category.
;

   #
   _item.name            "_pdbx_struct_link.ptnr2_label_alt_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr2_label_alt_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr2_label_alt_id"
   #
save_
#
save__pdbx_struct_link.ptnr2_label_asym_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_link.ptnr2_label_asym_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr2_label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr2_label_asym_id"
   #
save_
#
save__pdbx_struct_link.ptnr2_label_atom_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_struct_link.ptnr2_label_atom_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr2_label_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr2_label_atom_id"
   #
save_
#
save__pdbx_struct_link.ptnr2_label_comp_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_link.ptnr2_label_comp_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr2_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr2_label_comp_id"
   #
save_
#
save__pdbx_struct_link.ptnr2_label_seq_id
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_struct_link.ptnr2_label_seq_id"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr2_label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr2_label_seq_id"
   #
save_
#
save__pdbx_struct_link.ptnr2_label_ins_code
   _item_description.description  
;              A component of the identifier for partner 2 of the structure
               connection.
;

   #
   _item.name            "_pdbx_struct_link.ptnr2_label_ins_code"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr2_label_ins_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr2_label_ins_code"
   #
save_
#
save__pdbx_struct_link.ptnr2_symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               atom set specified by _pdbx_struct_link.ptnr2_label* to generate the
               second partner in the structure connection.
;

   #
   _item.name            "_pdbx_struct_link.ptnr2_symmetry"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  no
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _item_aliases.alias_name  "_rcsb_struct_link.ptnr2_symmetry"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.ptnr2_symmetry"
   #
save_
#
save__pdbx_struct_link.details
   _item_description.description  
;              Text description of the linkage.

;

   #
   _item.name            "_pdbx_struct_link.details"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_aliases.alias_name  "_rcsb_struct_link.details"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.details"
   #
save_
#
save__pdbx_struct_link.pdbx_dist_value
   _item_description.description  "The linkage distance in angstroms."
   #
   _item.name            "_pdbx_struct_link.pdbx_dist_value"
   _item.category_id     pdbx_struct_link
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_struct_link.pdbx_dist_value"
   #
save_
#
save__refine.pdbx_overall_ESU_B
   _item_description.description  
;              Overall estimated standard uncertainties of thermal parameters
               based on Maximum likelihood residual.

               Overall ESU gives an idea about uncertainties of B-values of
               averagely defined atoms (atoms with B-values equal to average
               B-value)

                                          N_a
  (sigma_B)^2  = 8 ----------------------------------------------
                   sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^4}

               SUM_AS         = (sigma_A)^2/Sigma^2)
               N_a            = number of atoms
               Sigma          = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2)
               E_o            = normalized structure factors
               sigma_{E;exp}  = experimental uncertainties of normalized
                                structure factors
               sigma_A        = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)
                                estimated using maximum likelihood
               Sigma_P        = sum_{atoms in model} f^2
               Sigma_N        = sum_{atoms in crystal} f^2
               f              = is form factor of atoms
               delta_x        = expected error
               m              = is figure of merit of phases of reflection
                                included in summation delta_x expected error
               s              = reciprocal space vector
               epsilon        = multiplicity of diffracting plane

               summation is over all reflections included in refinement

               Reference for sigma_A estimation:

               "Refinement of Macromolecular Structures by the
               Maximum-Likelihood Method:"  G.N. Murshudov, A.A.Vagin and
               E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255

               Reference for ESU_ML estimation:

               "Simplified error estimation a la Cruickshank in macromolecular
               crystallography",  Murshudov G.N. & Dodson E.J.  in the "CCP4
               Newsletter on protein crystallography" Number 33 ed. M.Winn
;

   #
   _item.name            "_refine.pdbx_overall_ESU_B"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_refine.overall_SU_B"
   _item_related.function_code  replacedby
   #
   _item_aliases.alias_name  "_refine.ebi_overall_ESU_B"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refine.pdbx_overall_ESU_B"
   #
save_
#
save__refine.pdbx_overall_ESU_ML
   _item_description.description  
;              Overall estimated standard uncertainties of positional
               parameters based on Maximum likelihood residual.

               Overall ESU gives an idea about uncertainties in the position
               of averagely defined atoms (atoms with B-values equal to
               average B-value)

                 3                         N_a
  (sigma_X)^2  = -----------------------------------------------------
                 8 pi^2 sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^2}

               SUM_AS         = (sigma_A)^2/Sigma^2)
               N_a            = number of atoms
               Sigma          = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2)
               E_o            = normalized structure factors

               sigma_{E;exp}  = experimental uncertainties of normalized
                                structure factors
               sigma_A        = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)
                                estimated using maximum likelihood
               Sigma_P        = sum_{atoms in model} f^2
               Sigma_N        = sum_{atoms in crystal} f^2
               f              = is formfactor of atoms
               delta_x        = expected error
               m              = is figure of merit of phases of reflection
                                included in summation delta_x expected error
               s              = reciprocal space vector
               epsilon        = multiplicity of diffracting plane

               summation is over all reflections included in refinement

               Reference for sigma_A estimation:

               "Refinement of Macromolecular Structures by the
               Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and
               E.J.Dodson,(1997)  Acta Crystallogr. D53, 240-255

               Reference for ESU_ML estimation:

               Simplified error estimation a la Cruickshank in macromolecular
               crystallograpy  Murshudov G.N. & Dodson E.J.  in the "CCP4
               Newsletter on protein crystallography" Number 33 ed. M.Winn
;

   #
   _item.name            "_refine.pdbx_overall_ESU_ML"
   _item.category_id     refine
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_related.related_name   "_refine.overall_SU_ML"
   _item_related.function_code  replacedby
   #
   _item_aliases.alias_name  "_refine.ebi_overall_ESU_ML"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_refine.pdbx_overall_ESU_ML"
   #
save_
#
save_pdbx_missing_residue_list
   _category.description     "Provides a place-holder for PDB REMARK 465 data."
   _category.id              pdbx_missing_residue_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_missing_residue_list.pdb_chain_id"  
     "_pdbx_missing_residue_list.pdb_residue_name"  
     "_pdbx_missing_residue_list.pdb_residue_number"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_missing_residue_list
   #
save_
#
save__pdbx_missing_residue_list.pdb_model_id
   _item_description.description  "PDB model ID."
   #
   _item.name            "_pdbx_missing_residue_list.pdb_model_id"
   _item.category_id     pdbx_missing_residue_list
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_missing_residue_list.pdb_model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_residue_list.pdb_model_id"
   #
save_
#
save__pdbx_missing_residue_list.pdb_chain_id
   _item_description.description  "PDB chain ID."
   #
   _item.name            "_pdbx_missing_residue_list.pdb_chain_id"
   _item.category_id     pdbx_missing_residue_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_missing_residue_list.pdb_chain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_residue_list.pdb_chain_id"
   #
save_
#
save__pdbx_missing_residue_list.pdb_residue_name
   _item_description.description  "PDB chain ID."
   #
   _item.name            "_pdbx_missing_residue_list.pdb_residue_name"
   _item.category_id     pdbx_missing_residue_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_missing_residue_list.pdb_residue_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_residue_list.pdb_residue_name"
   #
save_
#
save__pdbx_missing_residue_list.pdb_residue_number
   _item_description.description  "PDB chain ID."
   #
   _item.name            "_pdbx_missing_residue_list.pdb_residue_number"
   _item.category_id     pdbx_missing_residue_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_missing_residue_list.pdb_residue_number"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_residue_list.pdb_residue_number"
   #
save_
#
save__pdbx_missing_residue_list.pdb_insertion_code
   _item_description.description  "PDB chain ID."
   #
   _item.name            "_pdbx_missing_residue_list.pdb_insertion_code"
   _item.category_id     pdbx_missing_residue_list
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_missing_residue_list.pdb_insertion_code"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_residue_list.pdb_insertion_code"
   #
save_
#
save__pdbx_missing_residue_list.label_seq_id
   _item_description.description  "An index in the sequence specified in category ENTITY_POLY_SEQ."
   #
   _item.name            "_pdbx_missing_residue_list.label_seq_id"
   _item.category_id     pdbx_missing_residue_list
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_missing_residue_list.label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_residue_list.label_seq_id"
   #
save_
#
save_pdbx_data_processing_cell
   _category.description     "Crystallographic cell specifications used in data processing."
   _category.id              pdbx_data_processing_cell
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_data_processing_cell.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_data_processing_cell
   #
save_
#
save__pdbx_data_processing_cell.entry_id
   _item_description.description  "The value of _pdbx_data_processing_cell.entry_id identifies the data block."
   #
   _item.name            "_pdbx_data_processing_cell.entry_id"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_data_processing_cell.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.entry_id"
   #
save_
#
save__pdbx_data_processing_cell.a
   _item_description.description  "Unit cell length A"
   #
   _item.name            "_pdbx_data_processing_cell.a"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_units.code  angstroms
   #
   _item_examples.case  58.39
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.a"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.a"
   #
save_
#
save__pdbx_data_processing_cell.a_tolerance
   _item_description.description  "Tolerance in unit cell length A"
   #
   _item.name            "_pdbx_data_processing_cell.a_tolerance"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.04
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.a_tolerance"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.a_tolerance"
   #
save_
#
save__pdbx_data_processing_cell.b
   _item_description.description  "Unit cell length B"
   #
   _item.name            "_pdbx_data_processing_cell.b"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_units.code  angstroms
   #
   _item_examples.case  58.39
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.b"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.b"
   #
save_
#
save__pdbx_data_processing_cell.b_tolerance
   _item_description.description  "Tolerance in unit cell length B"
   #
   _item.name            "_pdbx_data_processing_cell.b_tolerance"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.04
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.b_tolerance"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.b_tolerance"
   #
save_
#
save__pdbx_data_processing_cell.c
   _item_description.description  "Unit cell length C"
   #
   _item.name            "_pdbx_data_processing_cell.c"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_units.code  angstroms
   #
   _item_examples.case  58.39
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.c"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.c"
   #
save_
#
save__pdbx_data_processing_cell.c_tolerance
   _item_description.description  "Tolerance in unit cell length C"
   #
   _item.name            "_pdbx_data_processing_cell.c_tolerance"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_units.code  angstroms
   #
   _item_examples.case  0.04
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.c_tolerance"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.c_tolerance"
   #
save_
#
save__pdbx_data_processing_cell.alpha
   _item_description.description  "Unit cell angle alpha."
   #
   _item.name            "_pdbx_data_processing_cell.alpha"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  90.0
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.alpha"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.alpha"
   #
save_
#
save__pdbx_data_processing_cell.alpha_tolerance
   _item_description.description  "Tolerance in unit cell angle alpha."
   #
   _item.name            "_pdbx_data_processing_cell.alpha_tolerance"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  0.04
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.alpha_tolerance"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.alpha_tolerance"
   #
save_
#
save__pdbx_data_processing_cell.beta
   _item_description.description  "Unit cell angle beta."
   #
   _item.name            "_pdbx_data_processing_cell.beta"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  90.0
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.beta"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.beta"
   #
save_
#
save__pdbx_data_processing_cell.beta_tolerance
   _item_description.description  "Tolerance in unit cell angle beta."
   #
   _item.name            "_pdbx_data_processing_cell.beta_tolerance"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  0.04
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.beta_tolerance"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.beta_tolerance"
   #
save_
#
save__pdbx_data_processing_cell.gamma
   _item_description.description  "Unit cell angle gamma."
   #
   _item.name            "_pdbx_data_processing_cell.gamma"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  90.0
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.gamma"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.gamma"
   #
save_
#
save__pdbx_data_processing_cell.gamma_tolerance
   _item_description.description  "Tolerance in unit cell angle gamma."
   #
   _item.name            "_pdbx_data_processing_cell.gamma_tolerance"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  0.04
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.gamma_tolerance"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.gamma_tolerance"
   #
save_
#
save__pdbx_data_processing_cell.volume
   _item_description.description  "Unit cell volume."
   #
   _item.name            "_pdbx_data_processing_cell.volume"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_units.code  angstroms_cubed
   #
   _item_examples.case  245543.0
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.volume"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.volume"
   #
save_
#
save__pdbx_data_processing_cell.mosaicity
   _item_description.description  "Unit cell mosaicity."
   #
   _item.name            "_pdbx_data_processing_cell.mosaicity"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_units.code  angstroms
   #
   _item_examples.case  1000.0
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.mosaicity"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.mosaicity"
   #
save_
#
save__pdbx_data_processing_cell.resolution_range
   _item_description.description  "Resolution range."
   #
   _item.name            "_pdbx_data_processing_cell.resolution_range"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "20.0 - edge"
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.resolution_range"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.resolution_range"
   #
save_
#
save__pdbx_data_processing_cell.space_group
   _item_description.description  "Space group name."
   #
   _item.name            "_pdbx_data_processing_cell.space_group"
   _item.category_id     pdbx_data_processing_cell
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "P 21 21 21"
   #
   _item_aliases.alias_name  "_rcsb_data_processing_cell.space_group"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_cell.space_group"
   #
save_
#
save_pdbx_data_processing_reflns
   _category.description     "Details of reflections used in data processing."
   _category.id              pdbx_data_processing_reflns
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_data_processing_reflns.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_data_processing_reflns
   #
save_
#
save__pdbx_data_processing_reflns.entry_id
   _item_description.description  "The value of _pdbx_data_processing_reflns.entry_id identifies the data block."
   #
   _item.name            "_pdbx_data_processing_reflns.entry_id"
   _item.category_id     pdbx_data_processing_reflns
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_data_processing_reflns.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_data_processing_reflns.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_reflns.entry_id"
   #
save_
#
save__pdbx_data_processing_reflns.number_all
   _item_description.description  "Total number of reflections used in data processing."
   #
   _item.name            "_pdbx_data_processing_reflns.number_all"
   _item.category_id     pdbx_data_processing_reflns
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  9744
   #
   _item_aliases.alias_name  "_rcsb_data_processing_reflns.number_all"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_reflns.number_all"
   #
save_
#
save__pdbx_data_processing_reflns.number_marked_reject
   _item_description.description  "Total number of reflections marked for rejection in data processing."
   #
   _item.name            "_pdbx_data_processing_reflns.number_marked_reject"
   _item.category_id     pdbx_data_processing_reflns
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  30
   #
   _item_aliases.alias_name  "_rcsb_data_processing_reflns.number_marked_reject"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_reflns.number_marked_reject"
   #
save_
#
save__pdbx_data_processing_reflns.percent_marked_reject
   _item_description.description  "Percent of reflections marked for rejection in data processing."
   #
   _item.name            "_pdbx_data_processing_reflns.percent_marked_reject"
   _item.category_id     pdbx_data_processing_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.02
   #
   _item_aliases.alias_name  "_rcsb_data_processing_reflns.percent_marked_reject"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_reflns.percent_marked_reject"
   #
save_
#
save__pdbx_data_processing_reflns.percent_rejected
   _item_description.description  "Percent of reflections rejected in data processing."
   #
   _item.name            "_pdbx_data_processing_reflns.percent_rejected"
   _item.category_id     pdbx_data_processing_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.01
   #
   _item_aliases.alias_name  "_rcsb_data_processing_reflns.percent_rejected"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_reflns.percent_rejected"
   #
save_
#
save__pdbx_data_processing_reflns.R_factor_all_linear
   _item_description.description  "Total linear R factor in data processing."
   #
   _item.name            "_pdbx_data_processing_reflns.R_factor_all_linear"
   _item.category_id     pdbx_data_processing_reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.021
   #
   _item_aliases.alias_name  "_rcsb_data_processing_reflns.R_factor_all_linear"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_reflns.R_factor_all_linear"
   #
save_
#
save_pdbx_data_processing_detector
   _category.description     "Details of the detector used at data collection site."
   _category.id              pdbx_data_processing_detector
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_data_processing_detector.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_data_processing_detector
   #
save_
#
save__pdbx_data_processing_detector.entry_id
   _item_description.description  "The value of _pdbx_data_processing_detector.entry_id identifies the data block."
   #
   _item.name            "_pdbx_data_processing_detector.entry_id"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_data_processing_detector.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.entry_id"
   #
save_
#
save__pdbx_data_processing_detector.name
   _item_description.description  "The name and type of detector."
   #
   _item.name            "_pdbx_data_processing_detector.name"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "CCD Nonius binned"
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.name"
   #
save_
#
save__pdbx_data_processing_detector.wavelength
   _item_description.description  "The wavelength of data collection."
   #
   _item.name            "_pdbx_data_processing_detector.wavelength"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.71074
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.wavelength"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.wavelength"
   #
save_
#
save__pdbx_data_processing_detector.polarization
   _item_description.description  "The polarization measured in data collection."
   #
   _item.name            "_pdbx_data_processing_detector.polarization"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  -0.03
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.polarization"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.polarization"
   #
save_
#
save__pdbx_data_processing_detector.beam_position_x
   _item_description.description  "The sample position in the beam in the X direction."
   #
   _item.name            "_pdbx_data_processing_detector.beam_position_x"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  28.026
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.beam_position_x"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.beam_position_x"
   #
save_
#
save__pdbx_data_processing_detector.beam_position_y
   _item_description.description  "The sample position in the beam in the Y direction."
   #
   _item.name            "_pdbx_data_processing_detector.beam_position_y"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  31.832
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.beam_position_y"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.beam_position_y"
   #
save_
#
save__pdbx_data_processing_detector.cassette_rot_x
   _item_description.description  "The cassette rotation about the X axis."
   #
   _item.name            "_pdbx_data_processing_detector.cassette_rot_x"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  -0.192
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.cassette_rot_x"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.cassette_rot_x"
   #
save_
#
save__pdbx_data_processing_detector.cassette_rot_y
   _item_description.description  "The cassette rotation about the Y axis."
   #
   _item.name            "_pdbx_data_processing_detector.cassette_rot_y"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  -0.238
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.cassette_rot_y"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.cassette_rot_y"
   #
save_
#
save__pdbx_data_processing_detector.cassette_rot_z
   _item_description.description  "The cassette rotation about the Z axis."
   #
   _item.name            "_pdbx_data_processing_detector.cassette_rot_z"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  -0.053
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.cassette_rot_z"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.cassette_rot_z"
   #
save_
#
save__pdbx_data_processing_detector.scale_y
   _item_description.description  "The value applied to the Y direction."
   #
   _item.name            "_pdbx_data_processing_detector.scale_y"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1.0
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.scale_y"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.scale_y"
   #
save_
#
save__pdbx_data_processing_detector.skew
   _item_description.description  "The skew value."
   #
   _item.name            "_pdbx_data_processing_detector.skew"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.0
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.skew"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.skew"
   #
save_
#
save__pdbx_data_processing_detector.crossfire_x
   _item_description.description  "The detector crossfire value in the X direction."
   #
   _item.name            "_pdbx_data_processing_detector.crossfire_x"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.572
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.crossfire_x"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.crossfire_x"
   #
save_
#
save__pdbx_data_processing_detector.crossfire_y
   _item_description.description  "The detector crossfire value in the Y direction."
   #
   _item.name            "_pdbx_data_processing_detector.crossfire_y"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.504
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.crossfire_y"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.crossfire_y"
   #
save_
#
save__pdbx_data_processing_detector.crossfire_xy
   _item_description.description  "The detector coupled crossfire value for XY."
   #
   _item.name            "_pdbx_data_processing_detector.crossfire_xy"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  -0.019
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.crossfire_xy"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.crossfire_xy"
   #
save_
#
save__pdbx_data_processing_detector.date
   _item_description.description  "Data collection date."
   #
   _item.name            "_pdbx_data_processing_detector.date"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Nov 12, 1999"
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.date"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.date"
   #
save_
#
save__pdbx_data_processing_detector.experimentor
   _item_description.description  "Name of experimentor."
   #
   _item.name            "_pdbx_data_processing_detector.experimentor"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Wladek Minor"
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.experimentor"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.experimentor"
   #
save_
#
save__pdbx_data_processing_detector.crystal_data_id
   _item_description.description  "Identifier for crystal on which data was collected."
   #
   _item.name            "_pdbx_data_processing_detector.crystal_data_id"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  s04f001.kcd
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.crystal_data_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.crystal_data_id"
   #
save_
#
save__pdbx_data_processing_detector.processing_path
   _item_description.description  "File system path to processing data files."
   #
   _item.name            "_pdbx_data_processing_detector.processing_path"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  /u8/wladek/nonius-CDW
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.processing_path"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.processing_path"
   #
save_
#
save__pdbx_data_processing_detector.processing_files
   _item_description.description  "File system names for the data processing files."
   #
   _item.name            "_pdbx_data_processing_detector.processing_files"
   _item.category_id     pdbx_data_processing_detector
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  s04f001.kcd
   #
   _item_aliases.alias_name  "_rcsb_data_processing_detector.processing_files"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_processing_detector.processing_files"
   #
save_
#
save_pdbx_chem_comp_nonstandard
   _category.description     
;              Data items in the PDBX_CHEM_COMP_NONSTANDARD category describes
               common nucleotide modifications and nonstandard features.
;

   _category.id              pdbx_chem_comp_nonstandard
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_nonstandard.comp_id"  
     "_pdbx_chem_comp_nonstandard.type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     ndb_group        
   #
   _ndb_category_examples.case  
;
 loop_
 _pdbx_chem_comp_nonstandard.comp_id
 _pdbx_chem_comp_nonstandard.type
  ASD  'sugar modification'
  ABC  'base modification'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_chem_comp_nonstandard
   #
save_
#
save__pdbx_chem_comp_nonstandard.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the
               CHEM_COMP category.
;

   #
   _item.name            "_pdbx_chem_comp_nonstandard.comp_id"
   _item.category_id     pdbx_chem_comp_nonstandard
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_nonstandard.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
   _item_aliases.alias_name  "_ndb_chem_comp_nonstandard.comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_chem_comp_nonstandard.comp_id"
   #
save_
#
save__pdbx_chem_comp_nonstandard.type
   _item_description.description  "This data item describes modification  type."
   #
   _item.name            "_pdbx_chem_comp_nonstandard.type"
   _item.category_id     pdbx_chem_comp_nonstandard
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "base modification"       .  
     "sugar modification"      .  
     "phosphate modification"  .  
   #
   _item_aliases.alias_name  "_ndb_chem_comp_nonstandard.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_chem_comp_nonstandard.type"
   #
save_
#
save_pdbx_entity_poly_protein_class
   _category.description     
;              Data items in the PDBX_ENTITY_POLY_PROTEIN_CLASS category
               provides a top-level protein classification.
;

   _category.id              pdbx_entity_poly_protein_class
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_poly_protein_class.entity_id"  
     "_pdbx_entity_poly_protein_class.class"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
 loop_
 _pdbx_entity_poly_protein_class.entity_id
 _pdbx_entity_poly_protein_class.class
  1  'enzyme'
  1  'structural'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_poly_protein_class
   #
save_
#
save__pdbx_entity_poly_protein_class.entity_id
   _item_description.description  
;              This data item is a pointer to _entity.id in the
               ENTITY category.
;

   #
   _item.name            "_pdbx_entity_poly_protein_class.entity_id"
   _item.category_id     pdbx_entity_poly_protein_class
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_entity_poly_protein_class.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   _item_aliases.alias_name  "_ndb_entity_poly_protein_class.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_protein_class.entity_id"
   #
save_
#
save__pdbx_entity_poly_protein_class.class
   _item_description.description  
;              This data item provides a top-level classification
               of the polymer protein entity.
;

   #
   _item.name            "_pdbx_entity_poly_protein_class.class"
   _item.category_id     pdbx_entity_poly_protein_class
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     enzyme      .  
     regulatory  .  
     structural  .  
     other       .  
   #
   _item_aliases.alias_name  "_ndb_entity_poly_protein_class.class"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_protein_class.class"
   #
save_
#
save_pdbx_entity_name_taxonomy_tree
   _category.description     
;              Data items in the PDBX_ENTITY_NAME_TAXONOMY_TREE category
               define the tree structure of the entity name taxonomy.
;

   _category.id              pdbx_entity_name_taxonomy_tree
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_name_taxonomy_tree.id"  
     "_pdbx_entity_name_taxonomy_tree.parent_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.case  
;
 loop_
 _pdbx_entity_name_taxonomy_tree.id
 _pdbx_entity_name_taxonomy_tree.parent_id
  'Oxidoreductases'               '-'
  'alcohol dehydrogenase'         'Oxidoreductases'
  'alcohol dehydrogenase (NADP)'  'Oxidoreductases'
  'homoserine dehydrogenase'      'Oxidoreductases'
  'Transferases'                       '-'
  'nicotinamide N-methyltransferase'  'Transferases'
  'glycine N-methyltransferase'       'Transferases'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_name_taxonomy_tree
   #
save_
#
save__pdbx_entity_name_taxonomy_tree.id
   _item_description.description  
;              This data item identifies a node in the entity
               name taxonomy.
;

   #
   _item.name            "_pdbx_entity_name_taxonomy_tree.id"
   _item.category_id     pdbx_entity_name_taxonomy_tree
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_linked.child_name   "_pdbx_entity_name_taxonomy_tree.id"
   _item_linked.parent_name  "_pdbx_entity_name_taxonomy_tree.parent_id"
   #
   _item_aliases.alias_name  "_rcsb_entity_name_taxonomy_tree.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_taxonomy_tree.id"
   #
save_
#
save__pdbx_entity_name_taxonomy_tree.parent_id
   _item_description.description  
;              This data item identifies the nearest parent node in
               the entity name taxonomy.
;

   #
   _item.name            "_pdbx_entity_name_taxonomy_tree.parent_id"
   _item.category_id     pdbx_entity_name_taxonomy_tree
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_rcsb_entity_name_taxonomy_tree.parent_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_taxonomy_tree.parent_id"
   #
save_
#
save_pdbx_entity_name_taxonomy
   _category.description     
;              Data items in the PDBX_ENTITY_NAME_TAXONOMY category
               define the names and synonyms of the entity name taxonomy.
;

   _category.id              pdbx_entity_name_taxonomy
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_name_taxonomy.id"  
     "_pdbx_entity_name_taxonomy.name"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.case  
;
 loop_
 _pdbx_entity_name_taxonomy.id
 _pdbx_entity_name_taxonomy.name
 _pdbx_entity_name_taxonomy.name_type
  'alcohol dehydrogenase'  'alcohol dehydrogenase'                 STANDARD
  'alcohol dehydrogenase'  'adhg'                                  SYNONYM
  'alcohol dehydrogenase'  'steroid active alcohol dehydrogenase'  SUBCLASS
  'alcohol dehydrogenase'  '$ALCOHOL DEHYDROGENASE$'               DEPRECATED
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_name_taxonomy
   #
save_
#
save__pdbx_entity_name_taxonomy.id
   _item_description.description  
;              This data item holds an node identifier in the
               entity name taxonomy tree.
;

   #
   _item.name            "_pdbx_entity_name_taxonomy.id"
   _item.category_id     pdbx_entity_name_taxonomy
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_linked.child_name   "_pdbx_entity_name_taxonomy.id"
   _item_linked.parent_name  "_pdbx_entity_name_taxonomy_tree.id"
   #
   _item_aliases.alias_name  "_rcsb_entity_name_taxonomy.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_taxonomy.id"
   #
save_
#
save__pdbx_entity_name_taxonomy.name
   _item_description.description  "This data item holds an entity name or synonym."
   #
   _item.name            "_pdbx_entity_name_taxonomy.name"
   _item.category_id     pdbx_entity_name_taxonomy
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_rcsb_entity_name_taxonomy.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_taxonomy.name"
   #
save_
#
save__pdbx_entity_name_taxonomy.name_type
   _item_description.description  
;              This data item classifies the entity name within
               a taxonomic node.
;

   #
   _item.name            "_pdbx_entity_name_taxonomy.name_type"
   _item.category_id     pdbx_entity_name_taxonomy
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     STANDARD    "standard/prefered name"  
     SYNONYM     "synonym term"  
     SUBCLASS    subclassification  
     DEPRECATED  "deprecated synonym"  
   #
   _item_aliases.alias_name  "_rcsb_entity_name_taxonomy.name_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_taxonomy.name_type"
   #
save_
#
save_pdbx_entity_name_instance
   _category.description     
;              Data items in the PDBX_ENTITY_NAME_INSTANCE category
               list names used to define entities with their
               associated database, entity, chain, and molecule
               identifiers.
;

   _category.id              pdbx_entity_name_instance
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_name_instance.pdb_id"  
     "_pdbx_entity_name_instance.name"  
     "_pdbx_entity_name_instance.entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
   #
   _category_examples.case  
;
 loop_
 _pdbx_entity_name_instance.pdb_id
 _pdbx_entity_name_instance.rcsb_id
 _pdbx_entity_name_instance.name
 _pdbx_entity_name_instance.entity_id
 _pdbx_entity_name_instance.pdb_chain_id
 _pdbx_entity_name_instance.pdb_mol_id
 1B2L RCSB000146  'ALCOHOL DEHYDROGENASE'  1  A   1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_name_instance
   #
save_
#
save__pdbx_entity_name_instance.name
   _item_description.description  "This data item holds an entity name."
   #
   _item.name            "_pdbx_entity_name_instance.name"
   _item.category_id     pdbx_entity_name_instance
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_linked.child_name   "_pdbx_entity_name_instance.name"
   _item_linked.parent_name  "_pdbx_entity_name_taxonomy.name"
   #
   _item_aliases.alias_name  "_rcsb_entity_name_instance.name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_instance.name"
   #
save_
#
save__pdbx_entity_name_instance.pdb_id
   _item_description.description  "This data item holds a PDB ID code"
   #
   _item.name            "_pdbx_entity_name_instance.pdb_id"
   _item.category_id     pdbx_entity_name_instance
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_entity_name_instance.pdb_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_instance.pdb_id"
   #
save_
#
save__pdbx_entity_name_instance.rcsb_id
   _item_description.description  "This data item holds a RCSB ID code."
   #
   _item.name            "_pdbx_entity_name_instance.rcsb_id"
   _item.category_id     pdbx_entity_name_instance
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_entity_name_instance.rcsb_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_instance.rcsb_id"
   #
save_
#
save__pdbx_entity_name_instance.entity_id
   _item_description.description  
;              This data item holds the entity_id of this
               entity within the entry.
;

   #
   _item.name            "_pdbx_entity_name_instance.entity_id"
   _item.category_id     pdbx_entity_name_instance
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_entity_name_instance.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_instance.entity_id"
   #
save_
#
save__pdbx_entity_name_instance.pdb_chain_id
   _item_description.description  
;              This data item holds the PDB chain id of this
               entity within the entry.
;

   #
   _item.name            "_pdbx_entity_name_instance.pdb_chain_id"
   _item.category_id     pdbx_entity_name_instance
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_entity_name_instance.pdb_chain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_instance.pdb_chain_id"
   #
save_
#
save__pdbx_entity_name_instance.pdb_mol_id
   _item_description.description  
;              This data item holds the PDB molecule id of this
               entity within the entry.
;

   #
   _item.name            "_pdbx_entity_name_instance.pdb_mol_id"
   _item.category_id     pdbx_entity_name_instance
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_entity_name_instance.pdb_mol_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_name_instance.pdb_mol_id"
   #
save_
#
save_pdbx_tableinfo
   _category.description     .
   _category.id              pdbx_tableinfo
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_tableinfo.tablename"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.case  
;
 loop_
 _pdbx_tableinfo.tablename
 _pdbx_tableinfo.description
 _pdbx_tableinfo.type
 _pdbx_tableinfo.table_serial_no
 _pdbx_tableinfo.group_name
 _pdbx_tableinfo.WWW_Selection_Criteria
 _pdbx_tableinfo.WWW_Report_Criteria
  summary 'summary data' 1 1 STRUCTURE 1 1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_tableinfo
   #
save_
#
save__pdbx_tableinfo.tablename
   _item_description.description  "SQL table name."
   #
   _item.name            "_pdbx_tableinfo.tablename"
   _item.category_id     pdbx_tableinfo
   _item.mandatory_code  yes
   #
   _item_type.code  code30
   #
   _item_examples.case  structure_summary
   #
   _item_aliases.alias_name  "_rcsb_tableinfo.tablename"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_tableinfo.tablename"
   #
save_
#
save__pdbx_tableinfo.description
   _item_description.description  "SQL table description."
   #
   _item.name            "_pdbx_tableinfo.description"
   _item.category_id     pdbx_tableinfo
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "Table of solvent coordinates"
   #
   _item_aliases.alias_name  "_rcsb_tableinfo.description"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_tableinfo.description"
   #
save_
#
save__pdbx_tableinfo.type
   _item_description.description  "SQL table type."
   #
   _item.name            "_pdbx_tableinfo.type"
   _item.category_id     pdbx_tableinfo
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  "0=general, 1=coordinate, 2=derived, 3=schema"
   #
   _item_aliases.alias_name  "_rcsb_tableinfo.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_tableinfo.type"
   #
save_
#
save__pdbx_tableinfo.table_serial_no
   _item_description.description  "SQL table serial number."
   #
   _item.name            "_pdbx_tableinfo.table_serial_no"
   _item.category_id     pdbx_tableinfo
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1,2,3,4,...
   #
   _item_aliases.alias_name  "_rcsb_tableinfo.table_serial_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_tableinfo.table_serial_no"
   #
save_
#
save__pdbx_tableinfo.group_name
   _item_description.description  "SQL table group name.."
   #
   _item.name            "_pdbx_tableinfo.group_name"
   _item.category_id     pdbx_tableinfo
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "STRUCTURE FEATURES, SOURCE ORGANISM"
   #
   _item_aliases.alias_name  "_rcsb_tableinfo.group_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_tableinfo.group_name"
   #
save_
#
save__pdbx_tableinfo.WWW_Selection_Criteria
   _item_description.description  "SQL table visibility in WWW selection querires."
   #
   _item.name            "_pdbx_tableinfo.WWW_Selection_Criteria"
   _item.category_id     pdbx_tableinfo
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  "0=no, 1=yes"
   #
   _item_aliases.alias_name  "_rcsb_tableinfo.WWW_Selection_Criteria"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_tableinfo.WWW_Selection_Criteria"
   #
save_
#
save__pdbx_tableinfo.WWW_Report_Criteria
   _item_description.description  "SQL table visibility in WWW reports queries."
   #
   _item.name            "_pdbx_tableinfo.WWW_Report_Criteria"
   _item.category_id     pdbx_tableinfo
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  "0=no, 1=yes"
   #
   _item_aliases.alias_name  "_rcsb_tableinfo.WWW_Report_Criteria"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_tableinfo.WWW_Report_Criteria"
   #
save_
#
save_pdbx_columninfo
   _category.description     .
   _category.id              pdbx_columninfo
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_columninfo.tablename"  
     "_pdbx_columninfo.columnname"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.case  
;
 loop_
 _pdbx_columninfo.tablename
 _pdbx_columninfo.columnname
 _pdbx_columninfo.description
 _pdbx_columninfo.example
 _pdbx_columninfo.type
 _pdbx_columninfo.table_serial_no
 _pdbx_columninfo.column_serial_no
 _pdbx_columninfo.WWW_Selection_Criteria
 _pdbx_columninfo.WWW_Report_Criteria
  summary  id 'id code' 'id1, id2' 1 1 1 1 1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_columninfo
   #
save_
#
save__pdbx_columninfo.columnname
   _item_description.description  "SQL column name."
   #
   _item.name            "_pdbx_columninfo.columnname"
   _item.category_id     pdbx_columninfo
   _item.mandatory_code  yes
   #
   _item_type.code  code30
   #
   _item_examples.case  id
   #
   _item_aliases.alias_name  "_rcsb_columninfo.columnname"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_columninfo.columnname"
   #
save_
#
save__pdbx_columninfo.tablename
   _item_description.description  "SQL table name."
   #
   _item.name            "_pdbx_columninfo.tablename"
   _item.category_id     pdbx_columninfo
   _item.mandatory_code  yes
   #
   _item_type.code  code30
   #
   _item_examples.case  structure_summary
   #
   _item_aliases.alias_name  "_rcsb_columninfo.tablename"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_columninfo.tablename"
   #
save_
#
save__pdbx_columninfo.description
   _item_description.description  "SQL column description."
   #
   _item.name            "_pdbx_columninfo.description"
   _item.category_id     pdbx_columninfo
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "Table of solvent coordinates"
   #
   _item_aliases.alias_name  "_rcsb_columninfo.description"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_columninfo.description"
   #
save_
#
save__pdbx_columninfo.example
   _item_description.description  "SQL column example."
   #
   _item.name            "_pdbx_columninfo.example"
   _item.category_id     pdbx_columninfo
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "Table of solvent coordinates"
   #
   _item_aliases.alias_name  "_rcsb_columninfo.example"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_columninfo.example"
   #
save_
#
save__pdbx_columninfo.type
   _item_description.description  "SQL column type."
   #
   _item.name            "_pdbx_columninfo.type"
   _item.category_id     pdbx_columninfo
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  
;1:integer, 2:float, 3:string-single-left, 4:string-single-right, 5:string-multi-left,
 6:string-multi-right, 7:angle, 8:boolean, 9:single character,
 10:author or atom name column, 11: Date
;

   #
   _item_aliases.alias_name  "_rcsb_columninfo.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_columninfo.type"
   #
save_
#
save__pdbx_columninfo.table_serial_no
   _item_description.description  "SQL table serial number."
   #
   _item.name            "_pdbx_columninfo.table_serial_no"
   _item.category_id     pdbx_columninfo
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1,2,3,4,...
   #
   _item_aliases.alias_name  "_rcsb_columninfo.table_serial_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_columninfo.table_serial_no"
   #
save_
#
save__pdbx_columninfo.column_serial_no
   _item_description.description  "SQL column serial number."
   #
   _item.name            "_pdbx_columninfo.column_serial_no"
   _item.category_id     pdbx_columninfo
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1,2,3,4,...
   #
   _item_aliases.alias_name  "_rcsb_columninfo.column_serial_no"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_columninfo.column_serial_no"
   #
save_
#
save__pdbx_columninfo.WWW_Selection_Criteria
   _item_description.description  "SQL column visibility in WWW selection querires."
   #
   _item.name            "_pdbx_columninfo.WWW_Selection_Criteria"
   _item.category_id     pdbx_columninfo
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  "0=no, 1=yes"
   #
   _item_aliases.alias_name  "_rcsb_columninfo.WWW_Selection_Criteria"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_columninfo.WWW_Selection_Criteria"
   #
save_
#
save__pdbx_columninfo.WWW_Report_Criteria
   _item_description.description  "SQL column visibility in WWW reports queries."
   #
   _item.name            "_pdbx_columninfo.WWW_Report_Criteria"
   _item.category_id     pdbx_columninfo
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  "0=no, 1=yes"
   #
   _item_aliases.alias_name  "_rcsb_columninfo.WWW_Report_Criteria"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_columninfo.WWW_Report_Criteria"
   #
save_
#
save_pdbx_val_angle
   _category.description     
;   The PDBX_VAL_ANGLE category lists the covalent bond angles
    in this entry deviating by greater than 6*sigma from
    standard values.

    This is a completely derived category.  Do not edit.
;

   _category.id              pdbx_val_angle
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_val_angle.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_val_angle
   #
save_
#
save__pdbx_val_angle.id
   _item_description.description  
;   The value of _pdbx_val_angle.id must uniquely identify
    each item in the PDBX_VAL_ANGLE list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_val_angle.id"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_val_angle.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.id"
   #
save_
#
save__pdbx_val_angle.model_id
   _item_description.description  "The model number for the given angle"
   #
   _item.name            "_pdbx_val_angle.model_id"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_angle.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.model_id"
   #
save_
#
save__pdbx_val_angle.auth_asym_id_1
   _item_description.description  
;   Identifier of the first of the three atom sites that
    define the angle.
    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_asym_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_asym_id_1"
   #
save_
#
save__pdbx_val_angle.auth_atom_id_1
   _item_description.description  
;    Identifier of the first of the three atom sites that
     define the angle.
     This data item is a pointer to _atom_site.auth_atom_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_atom_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_atom_id_1"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_atom_id_1"
   #
save_
#
save__pdbx_val_angle.auth_comp_id_1
   _item_description.description  
;   Identifier of the first of the three atom sites that
    define the angle.
    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_comp_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_comp_id_1"
   #
save_
#
save__pdbx_val_angle.auth_seq_id_1
   _item_description.description  
;   Identifier of the first of the three atom sites that
    define the angle.
    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_seq_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_seq_id_1"
   #
save_
#
save__pdbx_val_angle.auth_atom_id_2
   _item_description.description  
;   Identifier of the second of the three atom sites
    that define the angle.
    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_atom_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_atom_id_2"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_atom_id_2"
   #
save_
#
save__pdbx_val_angle.auth_asym_id_2
   _item_description.description  
;   Identifier of the second of the three atom sites
    that define the angle.
    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_asym_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_asym_id_2"
   #
save_
#
save__pdbx_val_angle.auth_comp_id_2
   _item_description.description  
;   Identifier of the second of the three atom sites
    that define the angle.
    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_comp_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_comp_id_2"
   #
save_
#
save__pdbx_val_angle.auth_seq_id_2
   _item_description.description  
;   Identifier of the second of the three atom sites
    that define the angle.
    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_seq_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_seq_id_2"
   #
save_
#
save__pdbx_val_angle.auth_atom_id_3
   _item_description.description  
;   Identifier of the third of the three atom sites that
    define the angle.
    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_atom_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_atom_id_3"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_atom_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_atom_id_3"
   #
save_
#
save__pdbx_val_angle.auth_asym_id_3
   _item_description.description  
;   Identifier of the third of the three atom sites that
    define the angle.
    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_asym_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_asym_id_3"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_asym_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_asym_id_3"
   #
save_
#
save__pdbx_val_angle.auth_comp_id_3
   _item_description.description  
;   Identifier of the third of the three atom sites that
    define the angle.
    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_comp_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_comp_id_3"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_comp_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_comp_id_3"
   #
save_
#
save__pdbx_val_angle.auth_seq_id_3
   _item_description.description  
;   Identifier of the third of the three atom sites that
    define the angle.
    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.auth_seq_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_seq_id_3"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_seq_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_seq_id_3"
   #
save_
#
save__pdbx_val_angle.auth_PDB_insert_id_1
   _item_description.description  
;   Optional identifier of the first of the three atom sites that
    define the angle.
;

   #
   _item.name            "_pdbx_val_angle.auth_PDB_insert_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_PDB_insert_id_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_PDB_insert_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_PDB_insert_id_1"
   #
save_
#
save__pdbx_val_angle.auth_PDB_insert_id_2
   _item_description.description  
;   Optional identifier of the second of the three atom sites that
    define the angle.
;

   #
   _item.name            "_pdbx_val_angle.auth_PDB_insert_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_PDB_insert_id_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_PDB_insert_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_PDB_insert_id_2"
   #
save_
#
save__pdbx_val_angle.auth_PDB_insert_id_3
   _item_description.description  
;   Optional identifier of the third of the three atom sites that
    define the angle.
;

   #
   _item.name            "_pdbx_val_angle.auth_PDB_insert_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_angle.auth_PDB_insert_id_3"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.auth_PDB_insert_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.auth_PDB_insert_id_3"
   #
save_
#
save__pdbx_val_angle.label_alt_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the angle
               connection.
;

   #
   _item.name            "_pdbx_val_angle.label_alt_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_alt_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_alt_id_1"
   #
save_
#
save__pdbx_val_angle.label_asym_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the angle
               connection.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.label_asym_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.label_asym_id_1"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_asym_id_1"
   #
save_
#
save__pdbx_val_angle.label_atom_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the angle
               connection.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_val_angle.label_atom_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_angle.label_atom_id_1"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_atom_id_1"
   #
save_
#
save__pdbx_val_angle.label_comp_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the angle
               connection.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.label_comp_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_angle.label_comp_id_1"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_comp_id_1"
   #
save_
#
save__pdbx_val_angle.label_seq_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the angle
               connection.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.label_seq_id_1"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_angle.label_seq_id_1"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_seq_id_1"
   #
save_
#
save__pdbx_val_angle.label_alt_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the angle
               connection.
;

   #
   _item.name            "_pdbx_val_angle.label_alt_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_alt_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_alt_id_2"
   #
save_
#
save__pdbx_val_angle.label_asym_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the angle
               connection.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.label_asym_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.label_asym_id_2"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_asym_id_2"
   #
save_
#
save__pdbx_val_angle.label_atom_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the angle
               connection.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_val_angle.label_atom_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_angle.label_atom_id_2"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_atom_id_2"
   #
save_
#
save__pdbx_val_angle.label_comp_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the angle
               connection.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.label_comp_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_angle.label_comp_id_2"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_comp_id_2"
   #
save_
#
save__pdbx_val_angle.label_seq_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the angle
               connection.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.label_seq_id_2"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_angle.label_seq_id_2"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_seq_id_2"
   #
save_
#
save__pdbx_val_angle.label_alt_id_3
   _item_description.description  
;              A component of the identifier for partner 3 of the angle
               connection.
;

   #
   _item.name            "_pdbx_val_angle.label_alt_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.label_alt_id_3"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_alt_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_alt_id_3"
   #
save_
#
save__pdbx_val_angle.label_asym_id_3
   _item_description.description  
;              A component of the identifier for partner 3 of the angle
               connection.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.label_asym_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_angle.label_asym_id_3"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_asym_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_asym_id_3"
   #
save_
#
save__pdbx_val_angle.label_atom_id_3
   _item_description.description  
;              A component of the identifier for partner 3 of the angle
               connection.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_val_angle.label_atom_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_angle.label_atom_id_3"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_atom_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_atom_id_3"
   #
save_
#
save__pdbx_val_angle.label_comp_id_3
   _item_description.description  
;              A component of the identifier for partner 3 of the angle
               connection.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.label_comp_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_angle.label_comp_id_3"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_comp_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_comp_id_3"
   #
save_
#
save__pdbx_val_angle.label_seq_id_3
   _item_description.description  
;              A component of the identifier for partner 3 of the angle
               connection.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_angle.label_seq_id_3"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_angle.label_seq_id_3"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_angle.label_seq_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.label_seq_id_3"
   #
save_
#
save__pdbx_val_angle.angle
   _item_description.description  
;   Value of the angle deviating by more than 6*RMSD from
    the expected dictionary value.
;

   #
   _item.name            "_pdbx_val_angle.angle"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_aliases.alias_name  "_rcsb_val_angle.angle"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.angle"
   #
save_
#
save__pdbx_val_angle.angle_deviation
   _item_description.description  
;   Value of the deviation (in degrees)  from 6*RMSD for
    the angle bounded by the three sites from the expected
    dictionary value
;

   #
   _item.name            "_pdbx_val_angle.angle_deviation"
   _item.category_id     pdbx_val_angle
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_aliases.alias_name  "_rcsb_val_angle.angle_deviation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_angle.angle_deviation"
   #
save_
#
save_pdbx_val_bond
   _category.description     
;   The PDBX_VAL_BOND category lists the covalent bond angles
    in this entry deviating by greater than 6*sigma from
    standard values.

    This is a completely derived category.  Do not edit.
;

   _category.id              pdbx_val_bond
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_val_bond.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_val_bond
   #
save_
#
save__pdbx_val_bond.id
   _item_description.description  
;   The value of _pdbx_val_bond.id must uniquely identify
    each item in the PDBX_VAL_BOND list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_val_bond.id"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_val_bond.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.id"
   #
save_
#
save__pdbx_val_bond.model_id
   _item_description.description  "The model number for the given bond"
   #
   _item.name            "_pdbx_val_bond.model_id"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_bond.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.model_id"
   #
save_
#
save__pdbx_val_bond.auth_asym_id_1
   _item_description.description  
;   identifier of the first of the two atom sites that
    define the covalent bond.
    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.auth_asym_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_asym_id_1"
   #
save_
#
save__pdbx_val_bond.auth_atom_id_1
   _item_description.description  
;    identifier of the first of the two atom sites that
     define the covalent bond.
     This data item is a pointer to _atom_site.auth_atom_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.auth_atom_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_atom_id_1"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_atom_id_1"
   #
save_
#
save__pdbx_val_bond.auth_comp_id_1
   _item_description.description  
;   identifier of the first of the two atom sites that
    define the covalent bond.
    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.auth_comp_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_comp_id_1"
   #
save_
#
save__pdbx_val_bond.auth_seq_id_1
   _item_description.description  
;   identifier of the first of the two atom sites that
    define the covalent bond.
    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.auth_seq_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_seq_id_1"
   #
save_
#
save__pdbx_val_bond.auth_atom_id_2
   _item_description.description  
;   identifier of the second of the two atom sites
    that define the covalent bond.
    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.auth_atom_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_atom_id_2"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_atom_id_2"
   #
save_
#
save__pdbx_val_bond.auth_asym_id_2
   _item_description.description  
;   identifier of the second of the two atom sites
    that define the covalent bond.
    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.auth_asym_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_asym_id_2"
   #
save_
#
save__pdbx_val_bond.auth_comp_id_2
   _item_description.description  
;   identifier of the second of the two atom sites
    that define the covalent bond.
    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.auth_comp_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_comp_id_2"
   #
save_
#
save__pdbx_val_bond.auth_seq_id_2
   _item_description.description  
;   identifier of the second of the two atom sites
    that define the covalent bond.
    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.auth_seq_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_seq_id_2"
   #
save_
#
save__pdbx_val_bond.auth_PDB_insert_id_1
   _item_description.description  
;   Optional identifier of the first of the two atom sites that
    define the covalent bond.
;

   #
   _item.name            "_pdbx_val_bond.auth_PDB_insert_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_PDB_insert_id_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_PDB_insert_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_PDB_insert_id_1"
   #
save_
#
save__pdbx_val_bond.auth_PDB_insert_id_2
   _item_description.description  
;   Optional identifier of the second of the two atom sites that
    define the covalent bond.
;

   #
   _item.name            "_pdbx_val_bond.auth_PDB_insert_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_bond.auth_PDB_insert_id_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.auth_PDB_insert_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.auth_PDB_insert_id_2"
   #
save_
#
save__pdbx_val_bond.label_alt_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the bond
               connection.
;

   #
   _item.name            "_pdbx_val_bond.label_alt_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_bond.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_alt_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_alt_id_1"
   #
save_
#
save__pdbx_val_bond.label_asym_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the bond
               connection.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.label_asym_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_bond.label_asym_id_1"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_asym_id_1"
   #
save_
#
save__pdbx_val_bond.label_atom_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the bond
               connection.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_val_bond.label_atom_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_bond.label_atom_id_1"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_atom_id_1"
   #
save_
#
save__pdbx_val_bond.label_comp_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the bond
               connection.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.label_comp_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_bond.label_comp_id_1"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_comp_id_1"
   #
save_
#
save__pdbx_val_bond.label_seq_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the bond
               connection.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.label_seq_id_1"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_bond.label_seq_id_1"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_seq_id_1"
   #
save_
#
save__pdbx_val_bond.label_alt_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the bond
               connection.
;

   #
   _item.name            "_pdbx_val_bond.label_alt_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_bond.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_alt_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_alt_id_2"
   #
save_
#
save__pdbx_val_bond.label_asym_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the bond
               connection.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.label_asym_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_bond.label_asym_id_2"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_asym_id_2"
   #
save_
#
save__pdbx_val_bond.label_atom_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the bond
               connection.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_val_bond.label_atom_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_bond.label_atom_id_2"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_atom_id_2"
   #
save_
#
save__pdbx_val_bond.label_comp_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the bond
               connection.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.label_comp_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_bond.label_comp_id_2"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_comp_id_2"
   #
save_
#
save__pdbx_val_bond.label_seq_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the bond
               connection.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_bond.label_seq_id_2"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_bond.label_seq_id_2"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_bond.label_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.label_seq_id_2"
   #
save_
#
save__pdbx_val_bond.bond
   _item_description.description  
;   The value of the bond distance deviating by more than
    6*RMSD from the standard dictionary value.
;

   #
   _item.name            "_pdbx_val_bond.bond"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_rcsb_val_bond.bond"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.bond"
   #
save_
#
save__pdbx_val_bond.bond_deviation
   _item_description.description  
;   The value of the deviation from ideal
    for the defined covalent bond for the two atoms defined.
;

   #
   _item.name            "_pdbx_val_bond.bond_deviation"
   _item.category_id     pdbx_val_bond
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_rcsb_val_bond.bond_deviation"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_bond.bond_deviation"
   #
save_
#
save_pdbx_val_contact
   _category.description     
;   The PDBX_VAL_CONTACT category lists non-bonded atoms within the
    assymetric unit of the entry that are in close contact.

    For those contacts not involving hydrogen a limit of
    2.2 angstroms is used. For contacts involving a hydrogen atom
    a cutoff of 1.6 angstroms is used.

    This is a completely derived category.  Do not edit.
;

   _category.id              pdbx_val_contact
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_val_contact.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_val_contact
   #
save_
#
save__pdbx_val_contact.id
   _item_description.description  
;   The value of _pdbx_val_contact.id must uniquely identify
    each item in the PDBX_VAL_CONTACT list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_val_contact.id"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_val_contact.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.id"
   #
save_
#
save__pdbx_val_contact.model_id
   _item_description.description  "The model number for the given angle"
   #
   _item.name            "_pdbx_val_contact.model_id"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_contact.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.model_id"
   #
save_
#
save__pdbx_val_contact.auth_asym_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_asym_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_asym_id_1"
   #
save_
#
save__pdbx_val_contact.auth_atom_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

     This data item is a pointer to _atom_site.auth_atom_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_atom_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_atom_id_1"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_atom_id_1"
   #
save_
#
save__pdbx_val_contact.auth_comp_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_comp_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_comp_id_1"
   #
save_
#
save__pdbx_val_contact.auth_seq_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_seq_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_seq_id_1"
   #
save_
#
save__pdbx_val_contact.auth_atom_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_atom_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_atom_id_2"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_atom_id_2"
   #
save_
#
save__pdbx_val_contact.auth_asym_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_asym_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_asym_id_2"
   #
save_
#
save__pdbx_val_contact.auth_comp_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_comp_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_comp_id_2"
   #
save_
#
save__pdbx_val_contact.auth_seq_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_seq_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_seq_id_2"
   #
save_
#
save__pdbx_val_contact.auth_PDB_insert_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_PDB_insert_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_PDB_insert_id_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_PDB_insert_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_PDB_insert_id_1"
   #
save_
#
save__pdbx_val_contact.auth_PDB_insert_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.auth_PDB_insert_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_contact.auth_PDB_insert_id_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.auth_PDB_insert_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.auth_PDB_insert_id_2"
   #
save_
#
save__pdbx_val_contact.label_alt_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.label_alt_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_contact.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_alt_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_alt_id_1"
   #
save_
#
save__pdbx_val_contact.label_asym_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.label_asym_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_contact.label_asym_id_1"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_asym_id_1"
   #
save_
#
save__pdbx_val_contact.label_atom_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_val_contact.label_atom_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_contact.label_atom_id_1"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_atom_id_1"
   #
save_
#
save__pdbx_val_contact.label_comp_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.label_comp_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_contact.label_comp_id_1"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_comp_id_1"
   #
save_
#
save__pdbx_val_contact.label_seq_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.label_seq_id_1"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_contact.label_seq_id_1"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_seq_id_1"
   #
save_
#
save__pdbx_val_contact.label_alt_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.label_alt_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_contact.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_alt_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_alt_id_2"
   #
save_
#
save__pdbx_val_contact.label_asym_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.label_asym_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_contact.label_asym_id_2"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_asym_id_2"
   #
save_
#
save__pdbx_val_contact.label_atom_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_val_contact.label_atom_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_contact.label_atom_id_2"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_atom_id_2"
   #
save_
#
save__pdbx_val_contact.label_comp_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.label_comp_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_contact.label_comp_id_2"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_comp_id_2"
   #
save_
#
save__pdbx_val_contact.label_seq_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_contact.label_seq_id_2"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_contact.label_seq_id_2"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_contact.label_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.label_seq_id_2"
   #
save_
#
save__pdbx_val_contact.dist
   _item_description.description  "The value of the close contact for the two atoms defined."
   #
   _item.name            "_pdbx_val_contact.dist"
   _item.category_id     pdbx_val_contact
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_rcsb_val_contact.dist"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_contact.dist"
   #
save_
#
save_pdbx_val_sym_contact
   _category.description     
;   The PDBX_VAL_SYM_CONTACT category lists symmetry related
    contacts amoung non-bonded atoms.

    For those contacts not involving hydrogen a limit of
    2.2 angstroms is used. For contacts involving a hydrogen atom
    a cutoff of 1.6 angstroms is used.

    This is a completely derived category.  Do not edit.
;

   _category.id              pdbx_val_sym_contact
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_val_sym_contact.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_val_sym_contact
   #
save_
#
save__pdbx_val_sym_contact.id
   _item_description.description  
;   The value of _pdbx_val_sym_contact.id must uniquely identify
    each item in the PDBX_VAL_SYM_CONTACT list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_val_sym_contact.id"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.id"
   #
save_
#
save__pdbx_val_sym_contact.model_id
   _item_description.description  "The model number for the given angle"
   #
   _item.name            "_pdbx_val_sym_contact.model_id"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.model_id"
   #
save_
#
save__pdbx_val_sym_contact.auth_asym_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_asym_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_asym_id_1"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_asym_id_1"
   #
save_
#
save__pdbx_val_sym_contact.auth_atom_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

     This data item is a pointer to _atom_site.auth_atom_id in the
     ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_atom_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_atom_id_1"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_atom_id_1"
   #
save_
#
save__pdbx_val_sym_contact.auth_comp_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_comp_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_comp_id_1"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_comp_id_1"
   #
save_
#
save__pdbx_val_sym_contact.auth_seq_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_seq_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_seq_id_1"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_seq_id_1"
   #
save_
#
save__pdbx_val_sym_contact.auth_atom_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.auth_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_atom_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_atom_id_2"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_atom_id_2"
   #
save_
#
save__pdbx_val_sym_contact.auth_asym_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_asym_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_asym_id_2"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_asym_id_2"
   #
save_
#
save__pdbx_val_sym_contact.auth_comp_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_comp_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_comp_id_2"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_comp_id_2"
   #
save_
#
save__pdbx_val_sym_contact.auth_seq_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_seq_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_seq_id_2"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_seq_id_2"
   #
save_
#
save__pdbx_val_sym_contact.auth_PDB_insert_id_1
   _item_description.description  
;    A component of the identifier for partner 1 of the close
     contact.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_PDB_insert_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_PDB_insert_id_1"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_PDB_insert_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_PDB_insert_id_1"
   #
save_
#
save__pdbx_val_sym_contact.auth_PDB_insert_id_2
   _item_description.description  
;    A component of the identifier for partner 2 of the close
     contact.

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.auth_PDB_insert_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.auth_PDB_insert_id_2"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.auth_PDB_insert_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.auth_PDB_insert_id_2"
   #
save_
#
save__pdbx_val_sym_contact.label_alt_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_alt_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_alt_id_1"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_alt_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_alt_id_1"
   #
save_
#
save__pdbx_val_sym_contact.label_asym_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_asym_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_asym_id_1"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_asym_id_1"
   #
save_
#
save__pdbx_val_sym_contact.label_atom_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_atom_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_atom_id_1"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_atom_id_1"
   #
save_
#
save__pdbx_val_sym_contact.label_comp_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_comp_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_comp_id_1"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_comp_id_1"
   #
save_
#
save__pdbx_val_sym_contact.label_seq_id_1
   _item_description.description  
;              A component of the identifier for partner 1 of the close
               contact.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_seq_id_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_seq_id_1"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_seq_id_1"
   #
save_
#
save__pdbx_val_sym_contact.label_alt_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_alt_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_alt_id_2"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_alt_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_alt_id_2"
   #
save_
#
save__pdbx_val_sym_contact.label_asym_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_asym_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_asym_id_2"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_asym_id_2"
   #
save_
#
save__pdbx_val_sym_contact.label_atom_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _chem_comp_atom.atom_id in the
               CHEM_COMP_ATOM category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_atom_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_atom_id_2"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_atom_id_2"
   #
save_
#
save__pdbx_val_sym_contact.label_comp_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_comp_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_comp_id_2"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_comp_id_2"
   #
save_
#
save__pdbx_val_sym_contact.label_seq_id_2
   _item_description.description  
;              A component of the identifier for partner 2 of the close
               contact.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_sym_contact.label_seq_id_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_sym_contact.label_seq_id_2"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.label_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.label_seq_id_2"
   #
save_
#
save__pdbx_val_sym_contact.site_symmetry_1
   _item_description.description  
;  The symmetry operation applied to the first of the two atoms
   defining the close contact.

   The Symmetry equivalent position is given in
   the 'xyz' representation.
;

   #
   _item.name            "_pdbx_val_sym_contact.site_symmetry_1"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_default.value  1_555
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.site_symmetry_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.site_symmetry_1"
   #
save_
#
save__pdbx_val_sym_contact.site_symmetry_2
   _item_description.description  
;  The symmetry operation applied to the second of the two atoms
   defining the close contact.

   The Symmetry equivalent position is given in
   the 'xyz' representation.
;

   #
   _item.name            "_pdbx_val_sym_contact.site_symmetry_2"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  no
   #
   _item_default.value  1_555
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.site_symmetry_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.site_symmetry_2"
   #
save_
#
save__pdbx_val_sym_contact.dist
   _item_description.description  "The value of the close contact for the two atoms defined."
   #
   _item.name            "_pdbx_val_sym_contact.dist"
   _item.category_id     pdbx_val_sym_contact
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_rcsb_val_sym_contact.dist"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_sym_contact.dist"
   #
save_
#
save_pdbx_rmch_outlier
   _category.description     
;   Data items in the PDBX_RMCH_OUTLIER category list the
    residues with torsion angles outside the expected
    Ramachandran regions.

    This is a completely derived category.  Do not edit.
;

   _category.id              pdbx_rmch_outlier
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_rmch_outlier.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_rmch_outlier
   #
save_
#
save__pdbx_rmch_outlier.id
   _item_description.description  
;   The value of _pdbx_rmch_outlier.id must
    uniquely identify each item in the PDBX_RMCH_OUTLIER list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_rmch_outlier.id"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.id"
   #
save_
#
save__pdbx_rmch_outlier.model_id
   _item_description.description  "The model number for the given residue"
   #
   _item.name            "_pdbx_rmch_outlier.model_id"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_rmch_outlier.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.model_id"
   #
save_
#
save__pdbx_rmch_outlier.auth_asym_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rmch_outlier.auth_asym_id"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_rmch_outlier.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.auth_asym_id"
   #
save_
#
save__pdbx_rmch_outlier.auth_comp_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rmch_outlier.auth_comp_id"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_rmch_outlier.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.auth_comp_id"
   #
save_
#
save__pdbx_rmch_outlier.auth_seq_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rmch_outlier.auth_seq_id"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_rmch_outlier.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.auth_seq_id"
   #
save_
#
save__pdbx_rmch_outlier.auth_PDB_insert_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rmch_outlier.auth_PDB_insert_id"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_rmch_outlier.auth_PDB_insert_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.auth_PDB_insert_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.auth_PDB_insert_id"
   #
save_
#
save__pdbx_rmch_outlier.label_asym_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rmch_outlier.label_asym_id"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_rmch_outlier.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.label_asym_id"
   #
save_
#
save__pdbx_rmch_outlier.label_comp_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rmch_outlier.label_comp_id"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_rmch_outlier.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.label_comp_id"
   #
save_
#
save__pdbx_rmch_outlier.label_seq_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rmch_outlier.label_seq_id"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_rmch_outlier.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.label_seq_id"
   #
save_
#
save__pdbx_rmch_outlier.phi
   _item_description.description  
;   The phi value that for the residue that lies outside
    normal regions of the Rammachandran plot
;

   #
   _item.name            "_pdbx_rmch_outlier.phi"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.phi"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.phi"
   #
save_
#
save__pdbx_rmch_outlier.psi
   _item_description.description  
;   The Psi value that for the residue that lies outside
    of the normal region of the rammachandran plot
;

   #
   _item.name            "_pdbx_rmch_outlier.psi"
   _item.category_id     pdbx_rmch_outlier
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
      180.0   180.0  
      180.0  -180.0  
     -180.0  -180.0  
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_aliases.alias_name  "_rcsb_rmch_outlier.psi"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rmch_outlier.psi"
   #
save_
#
save_pdbx_missing_atom_poly
   _category.description     
;   Data items in the PDBX_MISSING_ATOM_POLY category lists
    atoms missing in polymer residues.

    This is a completely derived category.  Do not edit.
;

   _category.id              pdbx_missing_atom_poly
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_missing_atom_poly.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_missing_atom_poly
   #
save_
#
save__pdbx_missing_atom_poly.id
   _item_description.description  
;   The value of _pdbx_missing_atom_poly.id must
    uniquely identify each item in the PDBX_MISSING_ATOM_POLY list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_missing_atom_poly.id"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.id"
   #
save_
#
save__pdbx_missing_atom_poly.model_id
   _item_description.description  "The model number for the given residue"
   #
   _item.name            "_pdbx_missing_atom_poly.model_id"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_missing_atom_poly.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.model_id"
   #
save_
#
save__pdbx_missing_atom_poly.auth_asym_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_poly.auth_asym_id"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_missing_atom_poly.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.auth_asym_id"
   #
save_
#
save__pdbx_missing_atom_poly.auth_comp_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_poly.auth_comp_id"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_missing_atom_poly.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.auth_comp_id"
   #
save_
#
save__pdbx_missing_atom_poly.auth_seq_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_poly.auth_seq_id"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_missing_atom_poly.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.auth_seq_id"
   #
save_
#
save__pdbx_missing_atom_poly.auth_PDB_insert_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_poly.auth_PDB_insert_id"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_missing_atom_poly.auth_PDB_insert_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.auth_PDB_insert_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.auth_PDB_insert_id"
   #
save_
#
save__pdbx_missing_atom_poly.label_asym_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_poly.label_asym_id"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_missing_atom_poly.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.label_asym_id"
   #
save_
#
save__pdbx_missing_atom_poly.label_comp_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_poly.label_comp_id"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_missing_atom_poly.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.label_comp_id"
   #
save_
#
save__pdbx_missing_atom_poly.label_seq_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_poly.label_seq_id"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_missing_atom_poly.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.label_seq_id"
   #
save_
#
save__pdbx_missing_atom_poly.atom_name
   _item_description.description  
;              Identifier of missing atom.
;

   #
   _item.name            "_pdbx_missing_atom_poly.atom_name"
   _item.category_id     pdbx_missing_atom_poly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_poly.atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_poly.atom_name"
   #
save_
#
save_pdbx_missing_atom_nonpoly
   _category.description     
;   Data items in the PDBX_MISSING_ATOM_NONPOLY category list the
    atoms missing in nonpolymer residues.

    This is a completely derived category.  Do not edit.
;

   _category.id              pdbx_missing_atom_nonpoly
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_missing_atom_nonpoly.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_missing_atom_nonpoly
   #
save_
#
save__pdbx_missing_atom_nonpoly.id
   _item_description.description  
;   The value of _pdbx_missing_atom_nonpoly.id must
    uniquely identify each item in the PDBX_MISSING_ATOM_NONPOLY list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_missing_atom_nonpoly.id"
   _item.category_id     pdbx_missing_atom_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_nonpoly.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_nonpoly.id"
   #
save_
#
save__pdbx_missing_atom_nonpoly.model_id
   _item_description.description  "The model number for the given residue"
   #
   _item.name            "_pdbx_missing_atom_nonpoly.model_id"
   _item.category_id     pdbx_missing_atom_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_missing_atom_nonpoly.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_nonpoly.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_nonpoly.model_id"
   #
save_
#
save__pdbx_missing_atom_nonpoly.auth_asym_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_nonpoly.auth_asym_id"
   _item.category_id     pdbx_missing_atom_nonpoly
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_missing_atom_nonpoly.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_nonpoly.auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_nonpoly.auth_asym_id"
   #
save_
#
save__pdbx_missing_atom_nonpoly.auth_comp_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_nonpoly.auth_comp_id"
   _item.category_id     pdbx_missing_atom_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_missing_atom_nonpoly.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_nonpoly.auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_nonpoly.auth_comp_id"
   #
save_
#
save__pdbx_missing_atom_nonpoly.auth_seq_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_nonpoly.auth_seq_id"
   _item.category_id     pdbx_missing_atom_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_missing_atom_nonpoly.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_nonpoly.auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_nonpoly.auth_seq_id"
   #
save_
#
save__pdbx_missing_atom_nonpoly.auth_PDB_insert_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id"
   _item.category_id     pdbx_missing_atom_nonpoly
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_nonpoly.auth_PDB_insert_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id"
   #
save_
#
save__pdbx_missing_atom_nonpoly.label_asym_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_nonpoly.label_asym_id"
   _item.category_id     pdbx_missing_atom_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_missing_atom_nonpoly.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_nonpoly.label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_nonpoly.label_asym_id"
   #
save_
#
save__pdbx_missing_atom_nonpoly.label_comp_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_missing_atom_nonpoly.label_comp_id"
   _item.category_id     pdbx_missing_atom_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_missing_atom_nonpoly.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_nonpoly.label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_nonpoly.label_comp_id"
   #
save_
#
save__pdbx_missing_atom_nonpoly.atom_name
   _item_description.description  
;              Identifier of missing atom.
;

   #
   _item.name            "_pdbx_missing_atom_nonpoly.atom_name"
   _item.category_id     pdbx_missing_atom_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_missing_atom_nonpoly.atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_missing_atom_nonpoly.atom_name"
   #
save_
#
save_pdbx_val_chiral
   _category.description     
;   Data items in the PDBX_VAL_CHIRAL category list the
    atoms with nonstandard chiralities.

    This is a completely derived category.  Do not edit.
;

   _category.id              pdbx_val_chiral
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_val_chiral.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     validate_group   
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_val_chiral
   #
save_
#
save__pdbx_val_chiral.id
   _item_description.description  
;   The value of _pdbx_val_chiral.id must
    uniquely identify each item in the PDBX_VAL_CHIRAL list.

    This is an integer serial number.
;

   #
   _item.name            "_pdbx_val_chiral.id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.id"
   #
save_
#
save__pdbx_val_chiral.model_id
   _item_description.description  "The model number for the given residue"
   #
   _item.name            "_pdbx_val_chiral.model_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_chiral.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.model_id"
   #
save_
#
save__pdbx_val_chiral.auth_asym_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_chiral.auth_asym_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_val_chiral.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.auth_asym_id"
   #
save_
#
save__pdbx_val_chiral.auth_comp_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_chiral.auth_comp_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_chiral.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.auth_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.auth_comp_id"
   #
save_
#
save__pdbx_val_chiral.auth_seq_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_chiral.auth_seq_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_chiral.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.auth_seq_id"
   #
save_
#
save__pdbx_val_chiral.auth_PDB_insert_id
   _item_description.description  
;   Identifier of the residue

    This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_chiral.auth_PDB_insert_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_val_chiral.auth_PDB_insert_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.auth_PDB_insert_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.auth_PDB_insert_id"
   #
save_
#
save__pdbx_val_chiral.label_asym_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_chiral.label_asym_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_val_chiral.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.label_asym_id"
   #
save_
#
save__pdbx_val_chiral.label_comp_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_chiral.label_comp_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_val_chiral.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.label_comp_id"
   #
save_
#
save__pdbx_val_chiral.label_seq_id
   _item_description.description  
;              Identifier of the residue.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_val_chiral.label_seq_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_val_chiral.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.label_seq_id"
   #
save_
#
save__pdbx_val_chiral.chiral_center_atom_name
   _item_description.description  
;              Identifier of chiral center atom.
;

   #
   _item.name            "_pdbx_val_chiral.chiral_center_atom_name"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.chiral_center_atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.chiral_center_atom_name"
   #
save_
#
save__pdbx_val_chiral.chiral_neighbor_atom_name
   _item_description.description  
;              Identifier of chiral neighbor atom.
;

   #
   _item.name            "_pdbx_val_chiral.chiral_neighbor_atom_name"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.chiral_neighbor_atom_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.chiral_neighbor_atom_name"
   #
save_
#
save__pdbx_val_chiral.chiral_center_atom_alt_id
   _item_description.description  
;              Identifier of chiral center atom alt ID.
;

   #
   _item.name            "_pdbx_val_chiral.chiral_center_atom_alt_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.chiral_center_atom_alt_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.chiral_center_atom_alt_id"
   #
save_
#
save__pdbx_val_chiral.chiral_neighbor_atom_alt_id
   _item_description.description  
;              Identifier of chiral neighbor alt ID.
;

   #
   _item.name            "_pdbx_val_chiral.chiral_neighbor_atom_alt_id"
   _item.category_id     pdbx_val_chiral
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_rcsb_val_chiral.chiral_neighbor_atom_alt_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_val_chiral.chiral_neighbor_atom_alt_id"
   #
save_
#
save_pdbx_atlas
   _category.description     
;              Gives information about the organization of the
               NDB Structural Atlas.
;

   _category.id              pdbx_atlas
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_atlas.entry_id"  
     "_pdbx_atlas.page_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_atlas
   #
save_
#
save__pdbx_atlas.entry_id
   _item_description.description  "Entry ID."
   #
   _item.name            "_pdbx_atlas.entry_id"
   _item.category_id     pdbx_atlas
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_atlas.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_ndb_atlas.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_atlas.entry_id"
   #
save_
#
save__pdbx_atlas.page_id
   _item_description.description  "A unique identifier for a NDB ATLAS index page."
   #
   _item.name            "_pdbx_atlas.page_id"
   _item.category_id     pdbx_atlas
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_atlas.page_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_atlas.page_id"
   #
save_
#
save__pdbx_atlas.page_name
   _item_description.description  "Text of the Atlas index entry."
   #
   _item.name            "_pdbx_atlas.page_name"
   _item.category_id     pdbx_atlas
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_ndb_atlas.page_name"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_atlas.page_name"
   #
save_
#
save_pdbx_summary_flags
   _category.description     
;              Container category for a list of feature flags associated
               with each structure entry.
;

   _category.id              pdbx_summary_flags
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_summary_flags.entry_id"  
     "_pdbx_summary_flags.flag_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     database_group   
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_summary_flags
   #
save_
#
save__pdbx_summary_flags.entry_id
   _item_description.description  "Entry ID."
   #
   _item.name            "_pdbx_summary_flags.entry_id"
   _item.category_id     pdbx_summary_flags
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_summary_flags.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_ndb_summary_flags.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_summary_flags.entry_id"
   #
save_
#
save__pdbx_summary_flags.flag_id
   _item_description.description  "A feature flag name."
   #
   _item.name            "_pdbx_summary_flags.flag_id"
   _item.category_id     pdbx_summary_flags
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     experimental_data_Y_N       
     anisotropic_refinement_Y_N  
   #
   _item_aliases.alias_name  "_ndb_summary_flags.flag_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_summary_flags.flag_id"
   #
save_
#
save__pdbx_summary_flags.flag_value
   _item_description.description  "A feature flag value"
   #
   _item.name            "_pdbx_summary_flags.flag_value"
   _item.category_id     pdbx_summary_flags
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
   _item_aliases.alias_name  "_ndb_summary_flags.flag_value"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_summary_flags.flag_value"
   #
save_
#
save_pdbx_entity_func_bind_mode
   _category.description     
;              Data items in the PDBX_ENTITY_FUNC_BIND_MODE category describe
               characteristics of protein oligonucleotide binding.
;

   _category.id              pdbx_entity_func_bind_mode
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_func_bind_mode.id"  
     "_pdbx_entity_func_bind_mode.domain_id"  
     "_pdbx_entity_func_bind_mode.entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;

 _pdbx_entity_func_bind_mode.domain_id is:    ?
 _pdbx_entity_func_bind_mode.entity_id is:    2
 _pdbx_entity_func_bind_mode.id               1
 _pdbx_entity_func_bind_mode.protein_binds_to RNA
 _pdbx_entity_func_bind_mode.type             ENZYME

;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_func_bind_mode
   #
save_
#
save__pdbx_entity_func_bind_mode.id
   _item_description.description  
;              The value of _pdbx_entity_func_bind_mode.id is a unique identifier
               for a binding mode within a domain within an entity.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_pdbx_entity_func_bind_mode.id"             pdbx_entity_func_bind_mode   yes  
     "_pdbx_entity_func_enzyme.bind_mode_id"      pdbx_entity_func_enzyme      yes  
     "_pdbx_entity_func_regulatory.bind_mode_id"  pdbx_entity_func_regulatory  yes  
     "_pdbx_entity_func_structural.bind_mode_id"  pdbx_entity_func_structural  yes  
     "_pdbx_entity_func_other.bind_mode_id"       pdbx_entity_func_other       yes  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_pdbx_entity_func_enzyme.bind_mode_id"      "_pdbx_entity_func_bind_mode.id"  
     "_pdbx_entity_func_regulatory.bind_mode_id"  "_pdbx_entity_func_bind_mode.id"  
     "_pdbx_entity_func_structural.bind_mode_id"  "_pdbx_entity_func_bind_mode.id"  
     "_pdbx_entity_func_other.bind_mode_id"       "_pdbx_entity_func_bind_mode.id"  
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_entity_func_bind_mode.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_bind_mode.id"
   #
save_
#
save__pdbx_entity_func_bind_mode.domain_id
   _item_description.description  
;              This data item is a pointer to _pdbx_entity_poly_domain.id in the
               PDBX_ENTITY_POLY_DOMAIN category.
;

   #
   _item.name            "_pdbx_entity_func_bind_mode.domain_id"
   _item.category_id     pdbx_entity_func_bind_mode
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_entity_func_bind_mode.domain_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_bind_mode.domain_id"
   #
save_
#
save__pdbx_entity_func_bind_mode.entity_id
   _item_description.description  "This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_entity_func_bind_mode.entity_id"
   _item.category_id     pdbx_entity_func_bind_mode
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_entity_func_bind_mode.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   _item_aliases.alias_name  "_ndb_entity_func_bind_mode.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_bind_mode.entity_id"
   #
save_
#
save__pdbx_entity_func_bind_mode.protein_binds_to
   _item_description.description  
;              This data item identifies the type of oligonucleotide to which
               the protein binds.
;

   #
   _item.name            "_pdbx_entity_func_bind_mode.protein_binds_to"
   _item.category_id     pdbx_entity_func_bind_mode
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     DNA  "Protein-DNA binding"  
     RNA  "Protein-RNA binding"  
   #
   _item_aliases.alias_name  "_ndb_entity_func_bind_mode.protein_binds_to"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_bind_mode.protein_binds_to"
   #
save_
#
save__pdbx_entity_func_bind_mode.type
   _item_description.description  
;              This data item describes the functional type of the
               protein oligonucleotide binding interaction.
;

   #
   _item.name            "_pdbx_entity_func_bind_mode.type"
   _item.category_id     pdbx_entity_func_bind_mode
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     enzyme      "Enzymatic function"  
     regulatory  "Regulatory function"  
     structural  "Structural function"  
     other       "Other function"  
   #
   _item_aliases.alias_name  "_ndb_entity_func_bind_mode.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_bind_mode.type"
   #
save_
#
save_pdbx_entity_func_enzyme
   _category.description     
;              Data items in the PDBX_ENTITY_FUNC_ENZYME category describe
               characteristics of protein oligonucleotide binding in which
               the binding mode is enzymatic.
;

   _category.id              pdbx_entity_func_enzyme
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_func_enzyme.bind_mode_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
     _pdbx_entity_func_enzyme.bind_mode_id  1
     _pdbx_entity_func_enzyme.type          'RNA Polymerase'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_func_enzyme
   #
save_
#
save__pdbx_entity_func_enzyme.bind_mode_id
   _item_description.description  
;              This data item is pointer to _pdbx_entity_func_bind_mode.id in the
               PDBX_ENTITY_FUNC_BIND_MODE category.
;

   #
   _item.name            "_pdbx_entity_func_enzyme.bind_mode_id"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_entity_func_enzyme.bind_mode_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_enzyme.bind_mode_id"
   #
save_
#
save__pdbx_entity_func_enzyme.type
   _item_description.description  "This data item describes the type of enzyme function."
   #
   _item.name            "_pdbx_entity_func_enzyme.type"
   _item.category_id     pdbx_entity_func_enzyme
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     "DNA Polymerase"  
     "DNA Polymerase/Reverse Transcriptase"  
     "RNA Polymerase"  
     "DNA Nuclease/Endonuclease"  
     "DNA Nuclease/Exonuclease"  
     "RNA Nuclease/Endonuclease"  
     "RNA Nuclease/Exonuclease"  
     Glycosylase  
     Helicase  
     Ligase  
     Lyase  
     "MRNA Capping"  
     Kinase  
     "Methylase or Methyltransferase"  
     Phosphatase  
     Recombinase/Integrase  
     Recombinase/Resolvase  
     Recombinase/Invertase  
     Recombinase/Transposase  
     Recombinase/Other  
     "DNA Repair"  
     Synthetase  
     Thrombin  
     "TRNA Modifying"  
     Topoisomerase  
     Other  
   #
   _item_aliases.alias_name  "_ndb_entity_func_enzyme.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_enzyme.type"
   #
save_
#
save_pdbx_entity_func_regulatory
   _category.description     
;              Data items in the PDBX_ENTITY_FUNC_REGULATORY category describe
               characteristics of protein oligonucleotide binding in which
               the binding mode is regulatory.
;

   _category.id              pdbx_entity_func_regulatory
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_func_regulatory.bind_mode_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
_pdbx_entity_func_regulatory.bind_mode_id 1
_pdbx_entity_func_regulatory.type         TRANSCRIPTION FACTOR/ACTIVATOR
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_func_regulatory
   #
save_
#
save__pdbx_entity_func_regulatory.bind_mode_id
   _item_description.description  
;              This data item is pointer to _pdbx_entity_func_bind_mode.id in the
               PDBX_ENTITY_FUNC_BIND_MODE category.
;

   #
   _item.name            "_pdbx_entity_func_regulatory.bind_mode_id"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_entity_func_regulatory.bind_mode_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_regulatory.bind_mode_id"
   #
save_
#
save__pdbx_entity_func_regulatory.type
   _item_description.description  "This data item describes the type of regulatory function."
   #
   _item.name            "_pdbx_entity_func_regulatory.type"
   _item.category_id     pdbx_entity_func_regulatory
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     "DNA Repair Activator"  
     "DNA Repair Repressor"  
     "Recombination Activator"  
     "Recombination Repressor"  
     "Replication Factor/Activator"  
     "Replication Factor/Repressor"  
     "Transcription Factor/Activator"  
     "Transcription Factor/Activator and Repressor"  
     "Transcription Factor/Coactivator"  
     "Transcription Factor/Corepressor"  
     "Transcription Factor/General"  
     "Transcription Factor/Repressor"  
     "Transcription Factor/Elongation"  
     "Transcription Factor/Termination"  
     "Translation Factor/Initiator"  
     "Translation Factor/Elongation"  
     "Translation Factor/Termination"  
     "Spliceosomal Protein"  
     Other  
   #
   _item_aliases.alias_name  "_ndb_entity_func_regulatory.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_regulatory.type"
   #
save_
#
save_pdbx_entity_func_structural
   _category.description     
;              Data items in the PDBX_ENTITY_FUNC_STRUCTURAL category describe
               characteristics of protein oligonucleotide binding in which
               the binding mode is structural.
;

   _category.id              pdbx_entity_func_structural
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_func_structural.bind_mode_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
     _pdbx_entity_func_structural.bind_mode_id  1
     _pdbx_entity_func_structural.type          VIRAL COAT
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_func_structural
   #
save_
#
save__pdbx_entity_func_structural.bind_mode_id
   _item_description.description  
;              This data item is pointer to _pdbx_entity_func_bind_mode.id in the
               PDBX_ENTITY_FUNC_BIND_MODE category.
;

   #
   _item.name            "_pdbx_entity_func_structural.bind_mode_id"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_entity_func_structural.bind_mode_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_structural.bind_mode_id"
   #
save_
#
save__pdbx_entity_func_structural.type
   _item_description.description  "This data item describes the type of structural function."
   #
   _item.name            "_pdbx_entity_func_structural.type"
   _item.category_id     pdbx_entity_func_structural
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     Chromosomal  
     HMG  
     Histone  
     "Telomere Binding"  
     "Viral Coat"  
     "Ribosomal Protein"  
     Ribonucleoprotein  
     "Signal Recognition Particle"  
     Other  
   #
   _item_aliases.alias_name  "_ndb_entity_func_structural.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_structural.type"
   #
save_
#
save_pdbx_entity_func_other
   _category.description     
;              Data items in the PDBX_ENTITY_FUNC_OTHER category describe
               characteristics of protein oligonucleotide binding in which
               the binding mode is not classified.
;

   _category.id              pdbx_entity_func_other
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_func_other.bind_mode_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
     _pdbx_entity_func_other.bind_mode_id  1
     _pdbx_entity_func_other.type          Antibody
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_func_other
   #
save_
#
save__pdbx_entity_func_other.bind_mode_id
   _item_description.description  
;              This data item is pointer to _pdbx_entity_func_bind_mode.id in the
               PDBX_ENTITY_FUNC_BIND_MODE category.
;

   #
   _item.name            "_pdbx_entity_func_other.bind_mode_id"
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_entity_func_other.bind_mode_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_other.bind_mode_id"
   #
save_
#
save__pdbx_entity_func_other.type
   _item_description.description  "This data item describes the type of structural function."
   #
   _item.name            "_pdbx_entity_func_other.type"
   _item.category_id     pdbx_entity_func_other
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     Antibiotic  
     Antibody    
     Other       
   #
   _item_aliases.alias_name  "_ndb_entity_func_other.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_func_other.type"
   #
save_
#
save_pdbx_entity_poly_domain
   _category.description     
;              Data items in the PDBX_ENTITY_POLY_DOMAIN category specify domains
               of monomers within a polymer.
;

   _category.id              pdbx_entity_poly_domain
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_poly_domain.entity_id"  
     "_pdbx_entity_poly_domain.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
     _pdbx_entity_poly_domain.begin_mon_id
     _pdbx_entity_poly_domain.begin_seq_num
     _pdbx_entity_poly_domain.end_mon_id
     _pdbx_entity_poly_domain.end_seq_num
     _pdbx_entity_poly_domain.entity_id
     _pdbx_entity_poly_domain.id
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_poly_domain
   #
save_
#
save__pdbx_entity_poly_domain.id
   _item_description.description  
;              The value of _pdbx_entity_poly_domain.id must uniquely identify a
               domain within an entity.

               Note that this item need not be a number; it can be any unique
               identifier.
;

   #
   _item.name            "_pdbx_entity_poly_domain.id"
   _item.category_id     pdbx_entity_poly_domain
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_entity_poly_domain.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_domain.id"
   #
save_
#
save__pdbx_entity_poly_domain.entity_id
   _item_description.description  "This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_entity_poly_domain.entity_id"
   _item.category_id     pdbx_entity_poly_domain
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_entity_poly_domain.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   _item_aliases.alias_name  "_ndb_entity_poly_domain.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_domain.entity_id"
   #
save_
#
save__pdbx_entity_poly_domain.begin_mon_id
   _item_description.description  
;              The value of _pdbx_entity_poly_domain.begin_mon_id identifies
               the monomer at the beginning of the domain.  This must
               correspond to a record in the ENTITY_POLY_SEQ list.
;

   #
   _item.name            "_pdbx_entity_poly_domain.begin_mon_id"
   _item.category_id     pdbx_entity_poly_domain
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_entity_poly_domain.begin_mon_id"
   _item_linked.parent_name  "_entity_poly_seq.mon_id"
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_entity_poly_domain.begin_mon_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_domain.begin_mon_id"
   #
save_
#
save__pdbx_entity_poly_domain.begin_seq_num
   _item_description.description  
;              The value of _pdbx_entity_poly_domain.begin_seq_num identifies
               the sequence position of the beginning of the domain.  This must
               correspond to a record in the ENTITY_POLY_SEQ list.
;

   #
   _item.name            "_pdbx_entity_poly_domain.begin_seq_num"
   _item.category_id     pdbx_entity_poly_domain
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_entity_poly_domain.begin_seq_num"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_entity_poly_domain.begin_seq_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_domain.begin_seq_num"
   #
save_
#
save__pdbx_entity_poly_domain.end_mon_id
   _item_description.description  
;              The value of _pdbx_entity_poly_domain.begin_mon_id identifies
               the monomer at the end of the domain.  This must
               correspond to a record in the ENTITY_POLY_SEQ list.
;

   #
   _item.name            "_pdbx_entity_poly_domain.end_mon_id"
   _item.category_id     pdbx_entity_poly_domain
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_entity_poly_domain.end_mon_id"
   _item_linked.parent_name  "_entity_poly_seq.mon_id"
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_entity_poly_domain.end_mon_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_domain.end_mon_id"
   #
save_
#
save__pdbx_entity_poly_domain.end_seq_num
   _item_description.description  
;              The value of _pdbx_entity_poly_domain.begin_seq_num identifies
               the sequence position of the end of the domain.  This must
               correspond to a record in the ENTITY_POLY_SEQ list.
;

   #
   _item.name            "_pdbx_entity_poly_domain.end_seq_num"
   _item.category_id     pdbx_entity_poly_domain
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_entity_poly_domain.end_seq_num"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_entity_poly_domain.end_seq_num"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_domain.end_seq_num"
   #
save_
#
save_pdbx_na_struct_keywds
   _category.description     
;              Data items in the PDBX_NA_STRUCT_KEYWDS category record give details
               about structural features of the NA.
;

   _category.id              pdbx_na_struct_keywds
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_na_struct_keywds.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 - based on NDB entry UDJ031
;

   _category_examples.case    
;
    _pdbx_na_struct_keywds.entry_id               'UDJ031'
    _pdbx_na_struct_keywds.conformation_type          B
    _pdbx_na_struct_keywds.strand_description     'DOUBLE HELIX'
    _pdbx_na_struct_keywds.special_feature
    ;         FLIPPED-OUT BASES, INTERMOLECULAR BASE TRIPLET
    ;
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_na_struct_keywds
   #
save_
#
save__pdbx_na_struct_keywds.entry_id
   _item_description.description  "This data item is a pointer to _entry.id in the ENTRY category."
   #
   _item.name            "_pdbx_na_struct_keywds.entry_id"
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_na_struct_keywds.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_ndb_na_struct_keywds.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_na_struct_keywds.entry_id"
   #
save_
#
save__pdbx_na_struct_keywds.conformation_type
   _item_description.description  
;              Provides overall idea about conformation type of NA.  Also,
               it identifies tRNAs by assigning a 'T' here.
;

   #
   _item.name            "_pdbx_na_struct_keywds.conformation_type"
   _item.category_id     pdbx_na_struct_keywds
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     A   "A-type conformation"  
     B   "B-type conformation"  
     Z   "Z-type conformation"  
     RH  "Right-handed nucleic acid"  
     U   "Unusual nucleic acid"  
     T   tRNA  
   #
   _item_examples.case  A
   #
   _item_aliases.alias_name  "_ndb_na_struct_keywds.conformation_type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_na_struct_keywds.conformation_type"
   #
save_
#
save__pdbx_na_struct_keywds.strand_description
   _item_description.description  "Gives general structural description of NA."
   #
   _item.name            "_pdbx_na_struct_keywds.strand_description"
   _item.category_id     pdbx_na_struct_keywds
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "DOUBLE HELIX"  
     "TRIPLE HELIX"  
     "QUADRUPLE HELIX"  
     "SINGLE STRAND"  
   #
   _item_examples.case  "DOUBLE HELIX"
   #
   _item_aliases.alias_name  "_ndb_na_struct_keywds.strand_description"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_na_struct_keywds.strand_description"
   #
save_
#
save__pdbx_na_struct_keywds.special_feature
   _item_description.description  "Describes special features of NA."
   #
   _item.name            "_pdbx_na_struct_keywds.special_feature"
   _item.category_id     pdbx_na_struct_keywds
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     LOOP  
     LOOPS  
     "INTERNAL LOOP"  
     "HAIRPIN LOOP"  
     BULGES  
     "FLIPPED-OUT BASES"  
     "STICKY ENDS"  
     "OVERHANGING BASES"  
     
;
                                 5'-UU-OVERHANG
;
  
     CYCLIC  
     "PARALLEL HELIX"  
     "CONTINUOUS HELIX"  
     HAMMERHEAD  
     "HAMMERHEAD DNA-RNA RIBOZYME"  
     "RNA HAMMERHEAD RIBOZYME"  
     TETRAPLEX  
     "PARALLEL-STRANDED TETRAPLEX"  
     "TETRAMERIC AGGREGATE"  
     "BASE TRIPLET"  
     "INTERMOLECULAR BASE TRIPLET"  
     NICKED  
     "SHIFTED BASE PAIRS"  
     "OPEN HELIX"  
     OPEN  
     CLOSED  
     "BASE INTERCALATED"  
     RACEMATE  
     "A-DNA LIKE CONFORMATION AT TERMINI"  
     "Z-DNA STEM"  
     
;
                                 2'-5' PHOSPHODIESTER BOND
;
  
   #
   _item_aliases.alias_name  "_ndb_na_struct_keywds.special_feature"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_na_struct_keywds.special_feature"
   #
save_
#
save_pdbx_entity_poly_na_type
   _category.description     
;              Data items in the PDBX_ENTITY_POLY_NA_TYPE category describe
               type of nucleic acid polymer entities.
;

   _category.id              pdbx_entity_poly_na_type
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_poly_na_type.entity_id"  
     "_pdbx_entity_poly_na_type.type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
 loop_
 _pdbx_entity_poly_na_type.entity_id
 _pdbx_entity_poly_na_type.type
  1  'RNA'
  1  't-RNA'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_poly_na_type
   #
save_
#
save__pdbx_entity_poly_na_type.entity_id
   _item_description.description  
;              This data item is a pointer to _entity.id in the
               ENTITY category.
;

   #
   _item.name            "_pdbx_entity_poly_na_type.entity_id"
   _item.category_id     pdbx_entity_poly_na_type
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_entity_poly_na_type.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   _item_aliases.alias_name  "_ndb_entity_poly_na_type.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_na_type.entity_id"
   #
save_
#
save__pdbx_entity_poly_na_type.type
   _item_description.description  "This data item describes the nucleic acid type."
   #
   _item.name            "_pdbx_entity_poly_na_type.type"
   _item.category_id     pdbx_entity_poly_na_type
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     DNA                         .  
     RNA                         .  
     "DNA/RNA hybrid"            .  
     "Peptide NA"                .  
     t-RNA                       .  
     "Ribosomal RNA"             .  
     Ribozyme                    .  
     Aptamer                     .  
     "Oligonucleotide fragment"  .  
   #
   _item_aliases.alias_name  "_ndb_entity_poly_na_type.type"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_na_type.type"
   #
save_
#
save_pdbx_entity_poly_na_nonstandard
   _category.description     
;              Data items in the PDBX_ENTITY_POLY_NA_NONSTANDARD category
               describe the nonstandard features of the nucleic acid polymer entities.
;

   _category.id              pdbx_entity_poly_na_nonstandard
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_poly_na_nonstandard.entity_id"  
     "_pdbx_entity_poly_na_nonstandard.feature"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     ndb_group        
   #
   _ndb_category_examples.case  
;
 loop_
 _pdbx_entity_poly_na_nonstandard.entity_id
 _pdbx_entity_poly_na_nonstandard.feature
  1  'base modification'
  1  'sugar modification'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_entity_poly_na_nonstandard
   #
save_
#
save__pdbx_entity_poly_na_nonstandard.entity_id
   _item_description.description  
;              This data item is a pointer to _entity.id in the
               ENTITY category.
;

   #
   _item.name            "_pdbx_entity_poly_na_nonstandard.entity_id"
   _item.category_id     pdbx_entity_poly_na_nonstandard
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_entity_poly_na_nonstandard.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
   _item_aliases.alias_name  "_ndb_entity_poly_na_nonstandard.entity_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_na_nonstandard.entity_id"
   #
save_
#
save__pdbx_entity_poly_na_nonstandard.feature
   _item_description.description  
;              This data item describes the nonstandard feature of
               the nucleic acid polymer entity.
;

   #
   _item.name            "_pdbx_entity_poly_na_nonstandard.feature"
   _item.category_id     pdbx_entity_poly_na_nonstandard
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "base modification"             .  
     "sugar modification"            .  
     "phosphate modification"        .  
     "cyclic nucleotide"             .  
     "2'-5'-phosphodiester linkage"  .  
   #
   _item_aliases.alias_name  "_ndb_entity_poly_na_nonstandard.feature"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_entity_poly_na_nonstandard.feature"
   #
save_
#
save_pdbx_virtual_angle
   _category.description     
;              Data items in the PDBX_VIRTUAL_ANGLE category record details about the
               molecular virtual angles, as calculated from the contents
               of the ATOM, CELL, and SYMMETRY data.
;

   _category.id              pdbx_virtual_angle
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_virtual_angle.atom_site_id_1"  
     "_pdbx_virtual_angle.atom_site_id_2"  
     "_pdbx_virtual_angle.atom_site_id_3"  
     "_pdbx_virtual_angle.model_id"  
     "_pdbx_virtual_angle.site_symmetry_1"  
     "_pdbx_virtual_angle.site_symmetry_2"  
     "_pdbx_virtual_angle.site_symmetry_3"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_virtual_angle.atom_site_id_1
    _pdbx_virtual_angle.atom_site_id_2
    _pdbx_virtual_angle.atom_site_id_3
    _pdbx_virtual_angle.model_id
    _pdbx_virtual_angle.value
    _pdbx_virtual_angle.site_symmetry_1
    _pdbx_virtual_angle.site_symmetry_2
    _pdbx_virtual_angle.site_symmetry_3
     1   15  20  1 111.6  1_555  1_555  1_555
    # - - - - data truncated for brevity - - - -
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_virtual_angle
   #
save_
#
save__pdbx_virtual_angle.model_id
   _item_description.description  "The model number for the given angle"
   #
   _item.name            "_pdbx_virtual_angle.model_id"
   _item.category_id     pdbx_virtual_angle
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_virtual_angle.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.model_id"
   #
save_
#
save__pdbx_virtual_angle.atom_site_id_1
   _item_description.description  
;              The identifier of the first of the three atom sites that define
               the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_id_1"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_virtual_angle.atom_site_id_2"  
     "_pdbx_virtual_angle.atom_site_id_3"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_alt_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_alt_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_alt_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_alt_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_atom_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_atom_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_comp_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_comp_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_seq_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_seq_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_asym_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_asym_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_id_2
   _item_description.description  
;              The identifier of the second of the three atom sites that define
               the angle specified by _pdbx_virtual_angle.value. The second atom is
               taken to be the apex of the angle.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_id_2"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_virtual_angle.atom_site_id_1"  
     "_pdbx_virtual_angle.atom_site_id_3"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_alt_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_alt_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_alt_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_alt_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_atom_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_atom_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_comp_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_comp_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_seq_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_seq_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_asym_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_asym_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_id_3
   _item_description.description  
;              The identifier of the third of the three atom sites that define
               the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_id_3"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_virtual_angle.atom_site_id_1"  
     "_pdbx_virtual_angle.atom_site_id_2"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_id_3"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_alt_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_alt_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_alt_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_alt_id_3"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_atom_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_atom_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_atom_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_atom_id_3"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_comp_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_comp_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_comp_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_comp_id_3"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_seq_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_seq_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_seq_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_seq_id_3"
   #
save_
#
save__pdbx_virtual_angle.atom_site_label_asym_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_label_asym_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_label_asym_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_label_asym_id_3"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_asym_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_asym_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_atom_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_atom_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_comp_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_comp_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_seq_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_seq_id_1"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_atom_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_atom_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_asym_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_asym_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_comp_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_comp_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the three atom sites
               that define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_seq_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_seq_id_2"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_atom_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_atom_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_atom_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_atom_id_3"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_asym_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_asym_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_asym_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_asym_id_3"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_comp_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_comp_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_comp_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_comp_id_3"
   #
save_
#
save__pdbx_virtual_angle.atom_site_auth_seq_id_3
   _item_description.description  
;              An optional identifier of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.value.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_angle.atom_site_auth_seq_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.atom_site_auth_seq_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.atom_site_auth_seq_id_3"
   #
save_
#
save__pdbx_virtual_angle.site_symmetry_1
   _item_description.description  
;              The symmetry code of the first of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.
;

   #
   _item.name            "_pdbx_virtual_angle.site_symmetry_1"
   _item.category_id     pdbx_virtual_angle
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.site_symmetry_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.site_symmetry_1"
   #
save_
#
save__pdbx_virtual_angle.site_symmetry_2
   _item_description.description  
;              The symmetry code of the second of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.
;

   #
   _item.name            "_pdbx_virtual_angle.site_symmetry_2"
   _item.category_id     pdbx_virtual_angle
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.site_symmetry_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.site_symmetry_2"
   #
save_
#
save__pdbx_virtual_angle.site_symmetry_3
   _item_description.description  
;              The symmetry code of the third of the three atom sites that
               define the angle specified by _pdbx_virtual_angle.
;

   #
   _item.name            "_pdbx_virtual_angle.site_symmetry_3"
   _item.category_id     pdbx_virtual_angle
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.site_symmetry_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.site_symmetry_3"
   #
save_
#
save__pdbx_virtual_angle.value
   _item_description.description  
;              Angle in degrees bounded by the three sites
               _pdbx_virtual_angle.atom_site_id_1, _pdbx_virtual_angle.atom_site_id_2 and
               _pdbx_virtual_angle.atom_site_id_3.
;

   #
   _item.name            "_pdbx_virtual_angle.value"
   _item.category_id     pdbx_virtual_angle
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.value"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_pdbx_virtual_angle.value_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.value"
   #
save_
#
save__pdbx_virtual_angle.value_esd
   _item_description.description  "The estimated standard deviation of _pdbx_virtual_angle.value."
   #
   _item.name            "_pdbx_virtual_angle.value_esd"
   _item.category_id     pdbx_virtual_angle
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_virtual_angle.value"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_aliases.alias_name  "_ndb_virtual_angle.value_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_angle.value_esd"
   #
save_
#
save_pdbx_virtual_bond
   _category.description     
;              Data items in the PDBX_VIRTUAL_BOND category record details about
               virtual bonds, as calculated from the contents
               of the ATOM, CELL, and SYMMETRY data.
;

   _category.id              pdbx_virtual_bond
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_virtual_bond.atom_site_id_1"  
     "_pdbx_virtual_bond.atom_site_id_2"  
     "_pdbx_virtual_bond.model_id"  
     "_pdbx_virtual_bond.site_symmetry_1"  
     "_pdbx_virtual_bond.site_symmetry_2"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_virtual_bond.atom_site_id_1
    _pdbx_virtual_bond.atom_site_id_2
    _pdbx_virtual_bond.model_id
    _pdbx_virtual_bond.dist
    _pdbx_virtual_bond.site_symmetry_1
    _pdbx_virtual_bond.site_symmetry_2
      1  5 1  3.40  1_555  1_555
    # - - - - data truncated for brevity - - - -
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_virtual_bond
   #
save_
#
save__pdbx_virtual_bond.model_id
   _item_description.description  "The model number for the given bond"
   #
   _item.name            "_pdbx_virtual_bond.model_id"
   _item.category_id     pdbx_virtual_bond
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_virtual_bond.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.model_id"
   #
save_
#
save__pdbx_virtual_bond.atom_site_id_1
   _item_description.description  
;              The identifier of the first of the two atom sites that define the
               bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_id_1"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_dependent.dependent_name  "_pdbx_virtual_bond.atom_site_id_2"
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_alt_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_alt_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_alt_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_alt_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_atom_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_atom_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_comp_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_comp_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_seq_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_seq_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_asym_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_asym_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_id_2
   _item_description.description  
;              The identifier of the second of the two atom sites that define
               the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_id_2"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_dependent.dependent_name  "_pdbx_virtual_bond.atom_site_id_1"
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_id_2"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_alt_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_alt_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_alt_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_alt_id_2"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_atom_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_atom_id_2"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_comp_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_comp_id_2"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_seq_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_seq_id_2"
   #
save_
#
save__pdbx_virtual_bond.atom_site_label_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_label_asym_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_label_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_label_asym_id_2"
   #
save_
#
save__pdbx_virtual_bond.atom_site_auth_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_auth_atom_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_auth_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_auth_atom_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_auth_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_auth_asym_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_auth_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_auth_asym_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_auth_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_auth_comp_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_auth_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_auth_comp_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_auth_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_auth_seq_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_auth_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_auth_seq_id_1"
   #
save_
#
save__pdbx_virtual_bond.atom_site_auth_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_auth_atom_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_auth_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_auth_atom_id_2"
   #
save_
#
save__pdbx_virtual_bond.atom_site_auth_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_auth_asym_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_auth_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_auth_asym_id_2"
   #
save_
#
save__pdbx_virtual_bond.atom_site_auth_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_auth_comp_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_auth_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_auth_comp_id_2"
   #
save_
#
save__pdbx_virtual_bond.atom_site_auth_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_bond.atom_site_auth_seq_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.atom_site_auth_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.atom_site_auth_seq_id_2"
   #
save_
#
save__pdbx_virtual_bond.dist
   _item_description.description  "The intramolecular bond distance in angstroms."
   #
   _item.name            "_pdbx_virtual_bond.dist"
   _item.category_id     pdbx_virtual_bond
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.dist"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_pdbx_virtual_bond.dist_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.dist"
   #
save_
#
save__pdbx_virtual_bond.dist_esd
   _item_description.description  "The estimated standard deviation of _pdbx_virtual_bond.dist."
   #
   _item.name            "_pdbx_virtual_bond.dist_esd"
   _item.category_id     pdbx_virtual_bond
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_virtual_bond.dist"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.dist_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.dist_esd"
   #
save_
#
save__pdbx_virtual_bond.site_symmetry_1
   _item_description.description  
;              The symmetry code of the first of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.
;

   #
   _item.name            "_pdbx_virtual_bond.site_symmetry_1"
   _item.category_id     pdbx_virtual_bond
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.site_symmetry_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.site_symmetry_1"
   #
save_
#
save__pdbx_virtual_bond.site_symmetry_2
   _item_description.description  
;              The symmetry code of the second of the two atom sites that
               define the bond specified by _pdbx_virtual_bond.dist.
;

   #
   _item.name            "_pdbx_virtual_bond.site_symmetry_2"
   _item.category_id     pdbx_virtual_bond
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_virtual_bond.site_symmetry_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_bond.site_symmetry_2"
   #
save_
#
save_pdbx_virtual_torsion
   _category.description     
;              Data items in the PDBX_VIRTUAL_TORSION category record details about
               virtual torsion angles, as calculated from the contents of the ATOM,
               CELL, and SYMMETRY data.
;

   _category.id              pdbx_virtual_torsion
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_virtual_torsion.atom_site_id_1"  
     "_pdbx_virtual_torsion.atom_site_id_2"  
     "_pdbx_virtual_torsion.atom_site_id_3"  
     "_pdbx_virtual_torsion.atom_site_id_4"  
     "_pdbx_virtual_torsion.model_id"  
     "_pdbx_virtual_torsion.site_symmetry_1"  
     "_pdbx_virtual_torsion.site_symmetry_2"  
     "_pdbx_virtual_torsion.site_symmetry_3"  
     "_pdbx_virtual_torsion.site_symmetry_4"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_virtual_torsion.atom_site_id_1
    _pdbx_virtual_torsion.atom_site_id_2
    _pdbx_virtual_torsion.atom_site_id_3
    _pdbx_virtual_torsion.atom_site_id_4
    _pdbx_virtual_torsion.model_id
    _pdbx_virtual_torsion.value
    _pdbx_virtual_torsion.site_symmetry_1
    _pdbx_virtual_torsion.site_symmetry_2
    _pdbx_virtual_torsion.site_symmetry_3
    _pdbx_virtual_torsion.site_symmetry_4
     1  2   5    9  1    71.8  1_555 1_555 1_555 1_555
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_virtual_torsion
   #
save_
#
save__pdbx_virtual_torsion.model_id
   _item_description.description  "The model number for the given angle"
   #
   _item.name            "_pdbx_virtual_torsion.model_id"
   _item.category_id     pdbx_virtual_torsion
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_virtual_torsion.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.model_id"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_id_1
   _item_description.description  
;              The identifier of the first of the four atom sites that define
               the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_id_1"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_virtual_torsion.atom_site_id_2"  
     "_pdbx_virtual_torsion.atom_site_id_3"  
     "_pdbx_virtual_torsion.atom_site_id_4"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_alt_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_alt_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_alt_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_alt_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_atom_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_atom_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_comp_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_comp_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_seq_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_seq_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_asym_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_asym_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_id_2
   _item_description.description  
;              The identifier of the second of the four atom sites that define
               the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_id_2"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_virtual_torsion.atom_site_id_1"  
     "_pdbx_virtual_torsion.atom_site_id_3"  
     "_pdbx_virtual_torsion.atom_site_id_4"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_alt_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_alt_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_alt_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_alt_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_atom_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_atom_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_comp_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_comp_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_seq_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_seq_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_asym_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_asym_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_id_3
   _item_description.description  
;              The identifier of the third of the four atom sites that define
               the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_id_3"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_virtual_torsion.atom_site_id_1"  
     "_pdbx_virtual_torsion.atom_site_id_2"  
     "_pdbx_virtual_torsion.atom_site_id_4"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_alt_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_alt_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_alt_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_alt_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_atom_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_atom_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_atom_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_atom_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_comp_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_comp_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_comp_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_comp_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_seq_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_seq_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_seq_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_seq_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_asym_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_asym_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_asym_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_asym_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_id_4
   _item_description.description  
;              The identifier of the fourth of the four atom sites that define
               the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_id_4"
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_virtual_torsion.atom_site_id_1"  
     "_pdbx_virtual_torsion.atom_site_id_2"  
     "_pdbx_virtual_torsion.atom_site_id_3"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_id_4"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_alt_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_alt_id_4"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_alt_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_alt_id_4"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_atom_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_atom_id_4"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_atom_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_atom_id_4"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_comp_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_comp_id_4"
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_comp_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_comp_id_4"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_seq_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_seq_id_4"
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_seq_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_seq_id_4"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_label_asym_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_label_asym_id_4"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_label_asym_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_label_asym_id_4"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_atom_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_atom_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_atom_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_atom_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_asym_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_asym_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_asym_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_asym_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_comp_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_comp_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_comp_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_comp_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_seq_id_1
   _item_description.description  
;              An optional identifier of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_seq_id_1"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_seq_id_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_seq_id_1"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_atom_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_atom_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_atom_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_atom_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_asym_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_asym_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_asym_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_asym_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_comp_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_comp_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_comp_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_comp_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_seq_id_2
   _item_description.description  
;              An optional identifier of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_seq_id_2"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_seq_id_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_seq_id_2"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_atom_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_atom_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_atom_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_atom_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_asym_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_asym_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_asym_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_asym_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_comp_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_comp_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_comp_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_comp_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_seq_id_3
   _item_description.description  
;              An optional identifier of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_seq_id_3"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_seq_id_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_seq_id_3"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_atom_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_atom_id_4"
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_atom_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_atom_id_4"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_asym_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_asym_id_4"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_asym_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_asym_id_4"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_comp_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_comp_id_4"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_comp_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_comp_id_4"
   #
save_
#
save__pdbx_virtual_torsion.atom_site_auth_seq_id_4
   _item_description.description  
;              An optional identifier of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_virtual_torsion.atom_site_auth_seq_id_4"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.atom_site_auth_seq_id_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.atom_site_auth_seq_id_4"
   #
save_
#
save__pdbx_virtual_torsion.site_symmetry_1
   _item_description.description  
;              The symmetry code of the first of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.
;

   #
   _item.name            "_pdbx_virtual_torsion.site_symmetry_1"
   _item.category_id     pdbx_virtual_torsion
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.site_symmetry_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.site_symmetry_1"
   #
save_
#
save__pdbx_virtual_torsion.site_symmetry_2
   _item_description.description  
;              The symmetry code of the second of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.
;

   #
   _item.name            "_pdbx_virtual_torsion.site_symmetry_2"
   _item.category_id     pdbx_virtual_torsion
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.site_symmetry_2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.site_symmetry_2"
   #
save_
#
save__pdbx_virtual_torsion.site_symmetry_3
   _item_description.description  
;              The symmetry code of the third of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.
;

   #
   _item.name            "_pdbx_virtual_torsion.site_symmetry_3"
   _item.category_id     pdbx_virtual_torsion
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.site_symmetry_3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.site_symmetry_3"
   #
save_
#
save__pdbx_virtual_torsion.site_symmetry_4
   _item_description.description  
;              The symmetry code of the fourth of the four atom sites that
               define the torsion angle specified by _pdbx_virtual_torsion.value.
;

   #
   _item.name            "_pdbx_virtual_torsion.site_symmetry_4"
   _item.category_id     pdbx_virtual_torsion
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.site_symmetry_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_default.value  1_555
   #
   _item_type.code  symop
   #
   loop_
   _item_examples.case
   _item_examples.detail
     4      "4th symmetry operation applied"  
     7_645  "7th symm. posn.; +a on x; -b on y"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.site_symmetry_4"
   #
save_
#
save__pdbx_virtual_torsion.value
   _item_description.description  "The value of the torsion angle in degrees."
   #
   _item.name            "_pdbx_virtual_torsion.value"
   _item.category_id     pdbx_virtual_torsion
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.value"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _item_related.related_name   "_pdbx_virtual_torsion.value_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.value"
   #
save_
#
save__pdbx_virtual_torsion.value_esd
   _item_description.description  "The estimated standard deviation of _pdbx_virtual_torsion.value."
   #
   _item.name            "_pdbx_virtual_torsion.value_esd"
   _item.category_id     pdbx_virtual_torsion
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_related.related_name   "_pdbx_virtual_torsion.value"
   _item_related.function_code  associated_value
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_aliases.alias_name  "_ndb_virtual_torsion.value_esd"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_virtual_torsion.value_esd"
   #
save_
#
save_pdbx_sequence_pattern
   _category.description     
;              Data items in the PDBX_SEQUENCE_PATTERN category record
               the number of occurences of common step sequence patterns
               (e.g. AA, CG, AT).
;

   _category.id              pdbx_sequence_pattern
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_sequence_pattern.label_asym_id"  
     "_pdbx_sequence_pattern.sequence_pattern"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_sequence_pattern.label_asym_id
    _pdbx_sequence_pattern.sequence_pattern
    _pdbx_sequence_pattern.pattern_count
     A  GC  2
     B  GC  2
    # - - - - data truncated for brevity - - - -
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_sequence_pattern
   #
save_
#
save__pdbx_sequence_pattern.label_asym_id
   _item_description.description  
;              The identifier of the asym_id of the strand containing
               the sequence pattern.

               This data item is a pointer to _atom_site.label_asym_id
               in the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_pattern.label_asym_id"
   _item.category_id     pdbx_sequence_pattern
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_pattern.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_ndb_sequence_pattern.label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sequence_pattern.label_asym_id"
   #
save_
#
save__pdbx_sequence_pattern.auth_asym_id
   _item_description.description  
;              The identifier of the author asym_id of the strand containing
               the sequence pattern.

               This data item is a pointer to _atom_site.auth_asym_id
               in the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sequence_pattern.auth_asym_id"
   _item.category_id     pdbx_sequence_pattern
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sequence_pattern.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_ndb_sequence_pattern.auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sequence_pattern.auth_asym_id"
   #
save_
#
save__pdbx_sequence_pattern.pattern_count
   _item_description.description  
;              Number of occurences of the sequence pattern within the
               named strand.
;

   #
   _item.name            "_pdbx_sequence_pattern.pattern_count"
   _item.category_id     pdbx_sequence_pattern
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_sequence_pattern.pattern_count"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sequence_pattern.pattern_count"
   #
save_
#
save__pdbx_sequence_pattern.sequence_pattern
   _item_description.description  "Sequence singlet or doublet."
   #
   _item.name            "_pdbx_sequence_pattern.sequence_pattern"
   _item.category_id     pdbx_sequence_pattern
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_aliases.alias_name  "_ndb_sequence_pattern.sequence_pattern"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sequence_pattern.sequence_pattern"
   #
save_
#
save_pdbx_stereochemistry
   _category.description     
;   Data items in the PDBX_STEREOCHEMISTRY identify chiral
    centers and associated chiral volumes.
;

   _category.id              pdbx_stereochemistry
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_stereochemistry.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_stereochemistry
   #
save_
#
save__pdbx_stereochemistry.id
   _item_description.description  
;   The value of _pdbx_stereochemistry.id must uniquely identify
    each item in the PDBX_STEREOCHEMISTRY list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_stereochemistry.id"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.id"
   #
save_
#
save__pdbx_stereochemistry.model_id
   _item_description.description  "The model number for the given angle"
   #
   _item.name            "_pdbx_stereochemistry.model_id"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_stereochemistry.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.model_id"
   #
save_
#
save__pdbx_stereochemistry.auth_asym_id
   _item_description.description  
;   This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.auth_asym_id"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_stereochemistry.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.auth_asym_id"
   #
save_
#
save__pdbx_stereochemistry.label_asym_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_asym_id"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_asym_id"
   #
save_
#
save__pdbx_stereochemistry.label_comp_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_comp_id"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_comp_id"
   #
save_
#
save__pdbx_stereochemistry.auth_seq_id
   _item_description.description  
;   This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.auth_seq_id"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_stereochemistry.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.auth_seq_id"
   #
save_
#
save__pdbx_stereochemistry.label_seq_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_seq_id"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_seq_id"
   #
save_
#
save__pdbx_stereochemistry.label_atom_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_atom_id"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_atom_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_atom_id"
   #
save_
#
save__pdbx_stereochemistry.label_alt_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_alt_id"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_alt_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_alt_id"
   #
save_
#
save__pdbx_stereochemistry.label_atom_id_u
   _item_description.description  
;   Stereochemically related atom U.

    This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_atom_id_u"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_atom_id_u"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_atom_id_u"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_atom_id_u"
   #
save_
#
save__pdbx_stereochemistry.label_alt_id_u
   _item_description.description  
;   Alt_id for stereochemically related atom U.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_alt_id_u"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_alt_id_u"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_alt_id_u"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_alt_id_u"
   #
save_
#
save__pdbx_stereochemistry.label_atom_id_v
   _item_description.description  
;   Stereochemically related atom V.

    This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_atom_id_v"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_atom_id_v"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_atom_id_v"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_atom_id_v"
   #
save_
#
save__pdbx_stereochemistry.label_alt_id_v
   _item_description.description  
;   Alt_id for stereochemically related atom V.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_alt_id_v"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_alt_id_v"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_alt_id_v"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_alt_id_v"
   #
save_
#
save__pdbx_stereochemistry.label_atom_id_w
   _item_description.description  
;   Stereochemically related atom W.

    This data item is a pointer to _atom_site.label_atom_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_atom_id_w"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_atom_id_w"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_atom_id_w"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_atom_id_w"
   #
save_
#
save__pdbx_stereochemistry.label_alt_id_w
   _item_description.description  
;   Alt_id for stereochemically related atom W.

    This data item is a pointer to _atom_site.label_alt_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_stereochemistry.label_alt_id_w"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_stereochemistry.label_alt_id_w"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.label_alt_id_w"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.label_alt_id_w"
   #
save_
#
save__pdbx_stereochemistry.volume3
   _item_description.description  "Chiral volume in degrees.  (U x V) * W"
   #
   _item.name            "_pdbx_stereochemistry.volume3"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.volume3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.volume3"
   #
save_
#
save__pdbx_stereochemistry.angle_out_of_plane
   _item_description.description  "Out-of-plane angle for neighbor W"
   #
   _item.name            "_pdbx_stereochemistry.angle_out_of_plane"
   _item.category_id     pdbx_stereochemistry
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_stereochemistry.angle_out_of_plane"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_stereochemistry.angle_out_of_plane"
   #
save_
#
save_pdbx_rms_devs_covalent
   _category.description     
;   Data items in the PDBX_RMS_DEVS_COVALENT record the summary RMS deviations
    for nucleic acid covalent geometry relative to small molecule crystal
    standards.
;

   _category.id              pdbx_rms_devs_covalent
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_rms_devs_covalent.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
  loop_
  _pdbx_rms_devs_covalent.entry_id
  _pdbx_rms_devs_covalent.rms_bonds
  _pdbx_rms_devs_covalent.num_bonds
   1ABC  0.89  100
    # - - - - data truncated for brevity - - - -
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_rms_devs_covalent
   #
save_
#
save__pdbx_rms_devs_covalent.entry_id
   _item_description.description  "Pointer to the entry id."
   #
   _item.name            "_pdbx_rms_devs_covalent.entry_id"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_rms_devs_covalent.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.entry_id"
   #
save_
#
save__pdbx_rms_devs_covalent.rms_bonds
   _item_description.description  
;   Total RMS deviation for all bonds in entry relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_covalent.rms_bonds"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.rms_bonds"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.rms_bonds"
   #
save_
#
save__pdbx_rms_devs_covalent.num_bonds
   _item_description.description  "Total number of bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds."
   #
   _item.name            "_pdbx_rms_devs_covalent.num_bonds"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.num_bonds"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.num_bonds"
   #
save_
#
save__pdbx_rms_devs_covalent.rms_bonds_base
   _item_description.description  
;   Total RMS deviation for all base bonds in entry relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_covalent.rms_bonds_base"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.rms_bonds_base"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.rms_bonds_base"
   #
save_
#
save__pdbx_rms_devs_covalent.num_bonds_base
   _item_description.description  "Total number of base bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_base."
   #
   _item.name            "_pdbx_rms_devs_covalent.num_bonds_base"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.num_bonds_base"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.num_bonds_base"
   #
save_
#
save__pdbx_rms_devs_covalent.rms_bonds_sugar
   _item_description.description  
;   Total RMS deviation for all sugar bonds in entry relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_covalent.rms_bonds_sugar"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.rms_bonds_sugar"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.rms_bonds_sugar"
   #
save_
#
save__pdbx_rms_devs_covalent.num_bonds_sugar
   _item_description.description  "Total number of sugar bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_sugar."
   #
   _item.name            "_pdbx_rms_devs_covalent.num_bonds_sugar"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.num_bonds_sugar"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.num_bonds_sugar"
   #
save_
#
save__pdbx_rms_devs_covalent.rms_bonds_phosphate
   _item_description.description  
;   Total RMS deviation for all phosphate bonds in entry relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_covalent.rms_bonds_phosphate"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.rms_bonds_phosphate"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.rms_bonds_phosphate"
   #
save_
#
save__pdbx_rms_devs_covalent.num_bonds_phosphate
   _item_description.description  "Total number of sugar bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_phosphate."
   #
   _item.name            "_pdbx_rms_devs_covalent.num_bonds_phosphate"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.num_bonds_phosphate"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.num_bonds_phosphate"
   #
save_
#
save__pdbx_rms_devs_covalent.rms_angles
   _item_description.description  
;   Total RMS deviation for all angles in entry relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_covalent.rms_angles"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.rms_angles"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.rms_angles"
   #
save_
#
save__pdbx_rms_devs_covalent.num_angles
   _item_description.description  "Total number of angles in calculation of _pdbx_rms_devs_covalent.rms_angles."
   #
   _item.name            "_pdbx_rms_devs_covalent.num_angles"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.num_angles"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.num_angles"
   #
save_
#
save__pdbx_rms_devs_covalent.rms_angles_base
   _item_description.description  
;   Total RMS deviation for all base angles in entry relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_covalent.rms_angles_base"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.rms_angles_base"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.rms_angles_base"
   #
save_
#
save__pdbx_rms_devs_covalent.num_angles_base
   _item_description.description  "Total number of base angles in calculation of _pdbx_rms_devs_covalent.rms_angles_base."
   #
   _item.name            "_pdbx_rms_devs_covalent.num_angles_base"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.num_angles_base"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.num_angles_base"
   #
save_
#
save__pdbx_rms_devs_covalent.rms_angles_sugar
   _item_description.description  
;   Total RMS deviation for all sugar angles in entry relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_covalent.rms_angles_sugar"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.rms_angles_sugar"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.rms_angles_sugar"
   #
save_
#
save__pdbx_rms_devs_covalent.num_angles_sugar
   _item_description.description  "Total number of sugar angles in calculation of _pdbx_rms_devs_covalent.rms_angles_sugar."
   #
   _item.name            "_pdbx_rms_devs_covalent.num_angles_sugar"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.num_angles_sugar"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.num_angles_sugar"
   #
save_
#
save__pdbx_rms_devs_covalent.rms_angles_phosphate
   _item_description.description  
;   Total RMS deviation for all phosphate angles in entry relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_covalent.rms_angles_phosphate"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.rms_angles_phosphate"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.rms_angles_phosphate"
   #
save_
#
save__pdbx_rms_devs_covalent.num_angles_phosphate
   _item_description.description  "Total number of sugar angles in calculation of _pdbx_rms_devs_covalent.rms_angles_phosphate."
   #
   _item.name            "_pdbx_rms_devs_covalent.num_angles_phosphate"
   _item.category_id     pdbx_rms_devs_covalent
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_covalent.num_angles_phosphate"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_covalent.num_angles_phosphate"
   #
save_
#
save_pdbx_rms_devs_cov_by_monomer
   _category.description     
;   Data items in the PDBX_RMS_DEVS_COV_BY_MONOMER record the RMS deviations
    covalent geometry for each momoner relative to small molecule crystal
    standards.
;

   _category.id              pdbx_rms_devs_cov_by_monomer
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_rms_devs_cov_by_monomer.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
  loop_
  _pdbx_rms_devs_cov_by_monomer.id
  _pdbx_rms_devs_cov_by_monomer.model_id
  _pdbx_rms_devs_cov_by_monomer.label_comp_id
  _pdbx_rms_devs_cov_by_monomer.label_seq_id
  _pdbx_rms_devs_cov_by_monomer.label_asym_id
  _pdbx_rms_devs_cov_by_monomer.auth_seq_id
  _pdbx_rms_devs_cov_by_monomer.auth_asym_id
  _pdbx_rms_devs_cov_by_monomer.rms_bonds
  _pdbx_rms_devs_cov_by_monomer.num_bonds
   1 . A 1 A 1 A 0.05 12
    # - - - - data truncated for brevity - - - -
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_rms_devs_cov_by_monomer
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.id
   _item_description.description  
;   The value of _pdbx_rms_devs_cov_by_monomer.id must uniquely identify
    each item in the PDBX_RMS_DEVS_COV_BY_MONOMER list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.id"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.id"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.model_id
   _item_description.description  "The model number"
   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.model_id"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_rms_devs_cov_by_monomer.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.model_id"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.auth_asym_id
   _item_description.description  
;   This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.auth_asym_id"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_rms_devs_cov_by_monomer.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.auth_asym_id"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.label_asym_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.label_asym_id"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_rms_devs_cov_by_monomer.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.label_asym_id"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.label_comp_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.label_comp_id"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_rms_devs_cov_by_monomer.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.label_comp_id"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.auth_seq_id
   _item_description.description  
;   This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.auth_seq_id"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_rms_devs_cov_by_monomer.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.auth_seq_id"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.label_seq_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.label_seq_id"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_rms_devs_cov_by_monomer.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.label_seq_id"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.rms_bonds
   _item_description.description  
;   RMS deviation for all bonds in this monomer relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.rms_bonds"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.rms_bonds"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.rms_bonds"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.num_bonds
   _item_description.description  "Total number of bonds in calculation of _pdbx_rms_devs_cov_by_monomer.rms_bonds."
   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.num_bonds"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.num_bonds"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.num_bonds"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.rms_angles
   _item_description.description  
;   RMS deviation for all angles in this monomer relative to small molecule crystal
    standards.
;

   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.rms_angles"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.rms_angles"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.rms_angles"
   #
save_
#
save__pdbx_rms_devs_cov_by_monomer.num_angles
   _item_description.description  "Total number of angles in calculation of _pdbx_rms_devs_cov_by_monomer.rms_angles."
   #
   _item.name            "_pdbx_rms_devs_cov_by_monomer.num_angles"
   _item.category_id     pdbx_rms_devs_cov_by_monomer
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_rms_devs_cov_by_monomer.num_angles"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_rms_devs_cov_by_monomer.num_angles"
   #
save_
#
save_pdbx_sugar_phosphate_geometry
   _category.description     
;   Data items in the PDBX_SUGAR_PHOSPHATE_GEOMETRY record the RMS deviations
    covalent geometry for each momoner relative to small molecule crystal
    standards.
;

   _category.id              pdbx_sugar_phosphate_geometry
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_sugar_phosphate_geometry.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     ndb_group        
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
  loop_
  _pdbx_sugar_phosphate_geometry.id
  _pdbx_sugar_phosphate_geometry.model_id
  _pdbx_sugar_phosphate_geometry.label_comp_id
  _pdbx_sugar_phosphate_geometry.label_seq_id
  _pdbx_sugar_phosphate_geometry.label_asym_id
  _pdbx_sugar_phosphate_geometry.auth_seq_id
  _pdbx_sugar_phosphate_geometry.auth_asym_id
  _pdbx_sugar_phosphate_geometry.o3_p_o5_c5
   1  . A 1 A 1 A  140.1
    # - - - - data truncated for brevity - - - -
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_sugar_phosphate_geometry
   #
save_
#
save__pdbx_sugar_phosphate_geometry.id
   _item_description.description  
;   The value of _pdbx_sugar_phosphate_geometry.id must uniquely identify
    each item in the PDBX_SUGAR_PHOSPHATE_GEOMETRY list.
    This is an integer serial number.
;

   #
   _item.name            "_pdbx_sugar_phosphate_geometry.id"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.id"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.model_id
   _item_description.description  "The model number"
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.model_id"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_sugar_phosphate_geometry.model_id"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_model_num"
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.model_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.model_id"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.auth_asym_id
   _item_description.description  
;   This data item is a pointer to _atom_site.auth_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sugar_phosphate_geometry.auth_asym_id"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sugar_phosphate_geometry.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.auth_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.auth_asym_id"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.label_asym_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_asym_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sugar_phosphate_geometry.label_asym_id"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sugar_phosphate_geometry.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.label_asym_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.label_asym_id"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.label_comp_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sugar_phosphate_geometry.label_comp_id"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_sugar_phosphate_geometry.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.label_comp_id"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.auth_seq_id
   _item_description.description  
;   This data item is a pointer to _atom_site.auth_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sugar_phosphate_geometry.auth_seq_id"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sugar_phosphate_geometry.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.auth_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.auth_seq_id"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.label_seq_id
   _item_description.description  
;   This data item is a pointer to _atom_site.label_seq_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sugar_phosphate_geometry.label_seq_id"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_sugar_phosphate_geometry.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.label_seq_id"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime
   _item_description.description  
;   Neighbor component in the 5' direction.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.neighbor_comp_id_5prime"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime
   _item_description.description  
;   Neighbor component in the 3' direction.

    This data item is a pointer to _atom_site.label_comp_id in the
    ATOM_SITE category.
;

   #
   _item.name            "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.neighbor_comp_id_3prime"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o3_p_o5_c5
   _item_description.description  "The o3_p_o5_c5 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o3_p_o5_c5"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o3_p_o5_c5"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o3_p_o5_c5"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.p_o5_c5_c4
   _item_description.description  "The p_o5_c5_c4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.p_o5_c5_c4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.p_o5_c5_c4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.p_o5_c5_c4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o5_c5_c4_c3
   _item_description.description  "The o5_c5_c4_c3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o5_c5_c4_c3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o5_c5_c4_c3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o5_c5_c4_c3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c5_c4_c3_o3
   _item_description.description  "The c5_c4_c3_o3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c5_c4_c3_o3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c5_c4_c3_o3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c5_c4_c3_o3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c4_c3_o3_p
   _item_description.description  "The c4_c3_o3_p covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c4_c3_o3_p"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c4_c3_o3_p"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c4_c3_o3_p"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c3_o3_p_o5
   _item_description.description  "The c3_o3_p_o5 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c3_o3_p_o5"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c3_o3_p_o5"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c3_o3_p_o5"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9
   _item_description.description  "The c4_o4_c1_n1_9 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c4_o4_c1_n1_9"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4
   _item_description.description  "The o4_c1_n1_9_c2_4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o4_c1_n1_9_c2_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8
   _item_description.description  "The o4_c1_n1_9_c6_8 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o4_c1_n1_9_c6_8"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c4_o4_c1_c2
   _item_description.description  "The c4_o4_c1_c2 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c4_o4_c1_c2"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c4_o4_c1_c2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c4_o4_c1_c2"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o4_c1_c2_c3
   _item_description.description  "The o4_c1_c2_c3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o4_c1_c2_c3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o4_c1_c2_c3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o4_c1_c2_c3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c1_c2_c3_c4
   _item_description.description  "The c1_c2_c3_c4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c1_c2_c3_c4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c1_c2_c3_c4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c1_c2_c3_c4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c2_c3_c4_o4
   _item_description.description  "The c2_c3_c4_o4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c2_c3_c4_o4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c2_c3_c4_o4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c2_c3_c4_o4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c3_c4_o4_c1
   _item_description.description  "The c3_c4_o4_c1 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c3_c4_o4_c1"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c3_c4_o4_c1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c3_c4_o4_c1"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c5_c4_c3_c2
   _item_description.description  "The c5_c4_c3_c2 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c5_c4_c3_c2"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c5_c4_c3_c2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c5_c4_c3_c2"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o4_c4_c3_o3
   _item_description.description  "The o4_c4_c3_o3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o4_c4_c3_o3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o4_c4_c3_o3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o4_c4_c3_o3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o3_c3_c2_o2
   _item_description.description  "The o3_c3_c2_o2 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o3_c3_c2_o2"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o3_c3_c2_o2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o3_c3_c2_o2"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o5_c5_c4_o4
   _item_description.description  "The o5_c5_c4_o4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o5_c5_c4_o4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o5_c5_c4_o4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o5_c5_c4_o4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.pseudorot
   _item_description.description  "The pseudo rotation angle of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.pseudorot"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.pseudorot"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.pseudorot"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.maxtorsion
   _item_description.description  "The maximum torsion value sigma-m, c1_c2_c3_c4/cos(P) of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.maxtorsion"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.maxtorsion"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.maxtorsion"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_label_comp_id
   _item_description.description  "The next_label_comp_id covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_label_comp_id"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_label_comp_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_label_comp_id"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_label_seq_id
   _item_description.description  "The next_label_seq_id covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_label_seq_id"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_label_seq_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_label_seq_id"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5
   _item_description.description  "The next_o3_p_o5_c5 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_o3_p_o5_c5"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4
   _item_description.description  "The next_p_o5_c5_c4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_p_o5_c5_c4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3
   _item_description.description  "The next_o5_c5_c4_c3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_o5_c5_c4_c3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3
   _item_description.description  "The next_c5_c4_c3_o3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_c5_c4_c3_o3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p
   _item_description.description  "The next_c4_c3_o3_p covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_c4_c3_o3_p"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5
   _item_description.description  "The next_c3_o3_p_o5 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_c3_o3_p_o5"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9
   _item_description.description  "The next_c4_o4_c1_n1_9 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_c4_o4_c1_n1_9"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4
   _item_description.description  "The next_o4_c1_n1_9_c2_4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c1_c2
   _item_description.description  "The c1_c2 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c1_c2"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c1_c2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c1_c2"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c2_c3
   _item_description.description  "The c2_c3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c2_c3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c2_c3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c2_c3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c3_c4
   _item_description.description  "The c3_c4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c3_c4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c3_c4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c3_c4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c4_o4
   _item_description.description  "The c4_o4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c4_o4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c4_o4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c4_o4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o4_c1
   _item_description.description  "The o4_c1 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o4_c1"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o4_c1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o4_c1"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.p_o5
   _item_description.description  "The p_o5 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.p_o5"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.p_o5"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.p_o5"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o5_c5
   _item_description.description  "The o5_c5 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o5_c5"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o5_c5"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o5_c5"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c5_c4
   _item_description.description  "The c5_c4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c5_c4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c5_c4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c5_c4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c3_o3
   _item_description.description  "The c3_o3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c3_o3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c3_o3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c3_o3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o3_p
   _item_description.description  "The o3_p covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o3_p"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o3_p"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o3_p"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.p_o1p
   _item_description.description  "The p_o1p covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.p_o1p"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.p_o1p"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.p_o1p"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.p_o2p
   _item_description.description  "The p_o2p covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.p_o2p"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.p_o2p"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.p_o2p"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c1_n9_1
   _item_description.description  "The c1_n9_1 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c1_n9_1"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c1_n9_1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c1_n9_1"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.n1_c2
   _item_description.description  "The n1_c2 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.n1_c2"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.n1_c2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.n1_c2"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.n1_c6
   _item_description.description  "The n1_c6 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.n1_c6"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.n1_c6"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.n1_c6"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.n9_c4
   _item_description.description  "The n9_c4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.n9_c4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.n9_c4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.n9_c4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.n9_c8
   _item_description.description  "The n9_c8 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.n9_c8"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.n9_c8"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.n9_c8"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c1_c2_c3
   _item_description.description  "The c1_c2_c3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c1_c2_c3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c1_c2_c3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c1_c2_c3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c2_c3_c4
   _item_description.description  "The c2_c3_c4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c2_c3_c4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c2_c3_c4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c2_c3_c4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c3_c4_o4
   _item_description.description  "The c3_c4_o4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c3_c4_o4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c3_c4_o4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c3_c4_o4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c4_o4_c1
   _item_description.description  "The c4_o4_c1 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c4_o4_c1"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c4_o4_c1"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c4_o4_c1"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o4_c1_c2
   _item_description.description  "The o4_c1_c2 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o4_c1_c2"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o4_c1_c2"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o4_c1_c2"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.p_o5_c5
   _item_description.description  "The p_o5_c5 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.p_o5_c5"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.p_o5_c5"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.p_o5_c5"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o5_c5_c4
   _item_description.description  "The o5_c5_c4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o5_c5_c4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o5_c5_c4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o5_c5_c4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c5_c4_c3
   _item_description.description  "The c5_c4_c3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c5_c4_c3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c5_c4_c3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c5_c4_c3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c4_c3_o3
   _item_description.description  "The c4_c3_o3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c4_c3_o3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c4_c3_o3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c4_c3_o3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c3_o3_p
   _item_description.description  "The c3_o3_p covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c3_o3_p"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c3_o3_p"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c3_o3_p"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o3_p_o5
   _item_description.description  "The o3_p_o5 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o3_p_o5"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o3_p_o5"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o3_p_o5"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o4_c1_n1_9
   _item_description.description  "The o4_c1_n1_9 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o4_c1_n1_9"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4
   _item_description.description  "The c1_n1_9_c2_4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c1_n1_9_c2_4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c5_c4_o4
   _item_description.description  "The c5_c4_o4 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c5_c4_o4"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c5_c4_o4"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c5_c4_o4"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c2_c3_o3
   _item_description.description  "The c2_c3_o3 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c2_c3_o3"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c2_c3_o3"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c2_c3_o3"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.o1p_p_o2p
   _item_description.description  "The o1p_p_o2p covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.o1p_p_o2p"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.o1p_p_o2p"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.o1p_p_o2p"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c2_c1_n1_9
   _item_description.description  "The c2_c1_n1_9 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c2_c1_n1_9"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c2_c1_n1_9"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c2_c1_n1_9"
   #
save_
#
save__pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8
   _item_description.description  "The c1_n1_9_c6_8 covalent element of this monomer."
   #
   _item.name            "_pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8"
   _item.category_id     pdbx_sugar_phosphate_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_ndb_sugar_phosphate_geometry.c1_n1_9_c6_8"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8"
   #
save_
#
save_pdbx_nmr_computing
   _category.description     
; The table in this section is used to describe the software
  that was used for data collection, data processing, data analysis,
  structure calculations and refinement. The description should include
  both the name of the software and the version used.
;

   _category.id              pdbx_nmr_computing
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nmr_computing.entry_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  " This example describes the software used in the MCP-1 study."
   _category_examples.case    
;
_pdbx_nmr_computing.entry_id              1ABC
_pdbx_nmr_computing.collection            UXNMR
_pdbx_nmr_computing.collection_version    940501.3
_pdbx_nmr_computing.processing            FELIX
_pdbx_nmr_computing.processing_version    1.1
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_nmr_computing
   #
save_
#
save__pdbx_nmr_computing.entry_id
   _item_description.description  "The entry ID for the structure determination."
   #
   _item.name            "_pdbx_nmr_computing.entry_id"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nmr_computing.entry_id"
   _item_linked.parent_name  "_entry.id"
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.entry_id"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.entry_id"
   #
save_
#
save__pdbx_nmr_computing.collection
   _item_description.description  "Enter the name of the software used for data collection."
   #
   _item.name            "_pdbx_nmr_computing.collection"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     UXNMR    
     XWINNMR  
   #
   loop_
   _item_enumeration.value
     XWINNMR  
     UXNMR    
     VNMR     
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.collection"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.collection"
   #
save_
#
save__pdbx_nmr_computing.collection_version
   _item_description.description  "Enter the version of the software used for data collection."
   #
   _item.name            "_pdbx_nmr_computing.collection_version"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     940501.3  
          2.1  
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.collection_version"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.collection_version"
   #
save_
#
save__pdbx_nmr_computing.processing
   _item_description.description  "Enter the name of the software used for data processing."
   #
   _item.name            "_pdbx_nmr_computing.processing"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     XWINNMR  
     FELIX95  
     FELIX98  
     NMRPipe  
     AZARA    
   #
   loop_
   _item_enumeration.value
     UXNMR    
     XWINNMR  
     FELIX    
     FELIX95  
     FELIX98  
     NMRPipe  
     AZARA    
     FT_NMR   
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.processing"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.processing"
   #
save_
#
save__pdbx_nmr_computing.processing_version
   _item_description.description  "Enter the version of the software used for data processing."
   #
   _item.name            "_pdbx_nmr_computing.processing_version"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  2.1
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.processing_version"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.processing_version"
   #
save_
#
save__pdbx_nmr_computing.data_analysis
   _item_description.description  "Enter the name of the software used for data analysis."
   #
   _item.name            "_pdbx_nmr_computing.data_analysis"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     AURELIA  
     NMRPip?  
     NMRCap?  
     ANSIG    
   #
   loop_
   _item_enumeration.value
     ANSIG    
     AURELIA  
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.data_analysis"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.data_analysis"
   #
save_
#
save__pdbx_nmr_computing.data_analysis_version
   _item_description.description  "Enter the version of the software used for data analysis."
   #
   _item.name            "_pdbx_nmr_computing.data_analysis_version"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  3.3
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.data_analysis_version"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.data_analysis_version"
   #
save_
#
save__pdbx_nmr_computing.structure_solution
   _item_description.description  "Enter the name of the software used to calculate the structure."
   #
   _item.name            "_pdbx_nmr_computing.structure_solution"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     X-PLOR  
     DIANA   
     DSPACE  
     DISGEO  
   #
   loop_
   _item_enumeration.value
     X-PLOR    
     DIANA     
     DYANA     
     DSPACE    
     DISGEO    
     DGII      
     DISMAN    
     DINOSAUR  
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.structure_solution"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.structure_solution"
   #
save_
#
save__pdbx_nmr_computing.structure_solution_version
   _item_description.description  "Enter the version of the software used to calculate the structure."
   #
   _item.name            "_pdbx_nmr_computing.structure_solution_version"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  3.1
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.structure_solution_version"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.structure_solution_version"
   #
save_
#
save__pdbx_nmr_computing.refinement
   _item_description.description  "Enter the name of the software used for refinement."
   #
   _item.name            "_pdbx_nmr_computing.refinement"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     DISCOVER  
     GROMOS    
     CHARMM    
   #
   loop_
   _item_enumeration.value
     X-PLOR    
     DISCOVER  
     GROMOS    
     CHARMM    
     SA        
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.refinement"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.refinement"
   #
save_
#
save__pdbx_nmr_computing.refinement_version
   _item_description.description  "Enter the version of the software used for refinement."
   #
   _item.name            "_pdbx_nmr_computing.refinement_version"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  3.1
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.refinement_version"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.refinement_version"
   #
save_
#
save__pdbx_nmr_computing.iterative_relaxation_matrix
   _item_description.description  "Enter the name of the software used for iterative relaxation matrix methods."
   #
   _item.name            "_pdbx_nmr_computing.iterative_relaxation_matrix"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     IRMA       
     CORMA      
     MARDIGRAS  
   #
   loop_
   _item_enumeration.value
     IRMA       
     CORMA      
     MARDIGRAS  
     X-PLOR     
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.iterative_relaxation_matrix"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.iterative_relaxation_matrix"
   #
save_
#
save__pdbx_nmr_computing.iterative_relaxation_matrix_version
   _item_description.description  "Enter the version of the software used for iterative relaxation matrix methods."
   #
   _item.name            "_pdbx_nmr_computing.iterative_relaxation_matrix_version"
   _item.category_id     pdbx_nmr_computing
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  2.2
   #
   _item_aliases.alias_name  "_rcsb_nmr_computing.iterative_relaxation_matrix_version"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_nmr_computing.iterative_relaxation_matrix_version"
   #
save_
#
save_pdbx_audit_conform_extension
   _category.description     
;              Data items in the PDBX_AUDIT_CONFORM_EXTENSION category describe
               extension dictionary versions against which the data names appearing
               the current data block are conformant.
;

   _category.id              pdbx_audit_conform_extension
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_audit_conform_extension.extension_dict_name"  
     "_pdbx_audit_conform_extension.extension_dict_version"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - Conforming to EMD V 1.0 extension dictionary.
;

   _category_examples.case    
;
    _pdbx_audit_conform_extension.extension_dict_name         EMD
    _pdbx_audit_conform_extension.extension_dict_version      1.0
    _pdbx_audit_conform_extension.extension_dict_location     http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v5_next.dic
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_audit_conform_extension
   #
save_
#
save__pdbx_audit_conform_extension.extension_dict_location
   _item_description.description  
;              A file name or uniform resource locator (URL) for the
               file containing the extension dictionary.
;

   #
   _item.name            "_pdbx_audit_conform_extension.extension_dict_location"
   _item.category_id     pdbx_audit_conform_extension
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_audit_conform_extension.extension_dict_location"
   #
save_
#
save__pdbx_audit_conform_extension.extension_dict_name
   _item_description.description  "              An identifier for the extension dictionary to which the current data block conforms."
   #
   _item.name            "_pdbx_audit_conform_extension.extension_dict_name"
   _item.category_id     pdbx_audit_conform_extension
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_enumeration.value   EMD
   _item_enumeration.detail  "EMDB extension dictionary"
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_audit_conform_extension.extension_dict_name"
   #
save_
#
save__pdbx_audit_conform_extension.extension_dict_version
   _item_description.description  "              The version number of the extension dictionary to which the currrent data block conforms."
   #
   _item.name            "_pdbx_audit_conform_extension.extension_dict_version"
   _item.category_id     pdbx_audit_conform_extension
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_audit_conform_extension.extension_dict_version"
   #
save_
#
save_pdbx_dcc_mapman
   _category.description     
;       Data items in the category record details from the output of mapman
        used by the DCC program.
;

   _category.id              pdbx_dcc_mapman
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_dcc_mapman.pdbid"
   #
   loop_
   _category_group.id
     inclusive_group  
     dcc_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_dcc_mapman
   #
save_
#
save__pdbx_dcc_mapman.pdbid
   _item_description.description  "       The PDB id code."
   #
   _item.name            "_pdbx_dcc_mapman.pdbid"
   _item.category_id     pdbx_dcc_mapman
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_mapman.details
   _item_description.description  "       The details of the use of mapman by the DCC program."
   #
   _item.name            "_pdbx_dcc_mapman.details"
   _item.category_id     pdbx_dcc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_dcc_rscc_mapman
   _category.description     
;       Data items in this category record residual map properties such as
        correlation, real space Rfactors and the Zscore calculated from
        refmac and mapman.
;

   _category.id              pdbx_dcc_rscc_mapman
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_dcc_rscc_mapman.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     dcc_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_dcc_rscc_mapman
   #
save_
#
save__pdbx_dcc_rscc_mapman.id
   _item_description.description  "       The ordered number in the output list."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.id"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_rscc_mapman.model_id
   _item_description.description  "       The component model identifier for this analysis."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.model_id"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_rscc_mapman.pdb_id
   _item_description.description  "       The PDB id code."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.pdb_id"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_rscc_mapman.auth_asym_id
   _item_description.description  "       The author provided chain id."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.auth_asym_id"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_rscc_mapman.auth_comp_id
   _item_description.description  "       The author provided compound ID (residue name)."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.auth_comp_id"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_rscc_mapman.auth_seq_id
   _item_description.description  "       The author provided residue number."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.auth_seq_id"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_rscc_mapman.label_alt_id
   _item_description.description  "       The author provided alternate location identifier."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.label_alt_id"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_rscc_mapman.label_ins_code
   _item_description.description  "       PDB insertion code."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.label_ins_code"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_rscc_mapman.correlation
   _item_description.description  
;       The real space electron density correlation coefficient (RSCC)
        for the residue.
;

   #
   _item.name            "_pdbx_dcc_rscc_mapman.correlation"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_rscc_mapman.real_space_R
   _item_description.description  "       The Real Space Rfactor (RSR) for the residue."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.real_space_R"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_rscc_mapman.weighted_real_space_R
   _item_description.description  "       The weighted Real Space Rfactor (RSR/RSCC) for the residue."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.weighted_real_space_R"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_rscc_mapman.real_space_Zscore
   _item_description.description  "       The Zscore of the Real Space Rfactor (RSRZ) for the residue."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.real_space_Zscore"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_rscc_mapman.Biso_mean
   _item_description.description  "       The occupancy weighted average isotropic B factors for the residue."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.Biso_mean"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_rscc_mapman.occupancy_mean
   _item_description.description  "       The average occupancy for the residue."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.occupancy_mean"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_rscc_mapman.flag
   _item_description.description  "       Residue with density problem will be flagged as P."
   #
   _item.name            "_pdbx_dcc_rscc_mapman.flag"
   _item.category_id     pdbx_dcc_rscc_mapman
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_dcc_rscc_mapman_overall
   _category.description     
;       Data items in the category record overall map properties such
	as correlation, real space Rfactors and the Zscore calculated
	from refmac and mapman.
;

   _category.id              pdbx_dcc_rscc_mapman_overall
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_dcc_rscc_mapman_overall.pdbid"
   #
   loop_
   _category_group.id
     inclusive_group  
     dcc_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_dcc_rscc_mapman_overall
   #
save_
#
save__pdbx_dcc_rscc_mapman_overall.pdbid
   _item_description.description  "       The PDB id code."
   #
   _item.name            "_pdbx_dcc_rscc_mapman_overall.pdbid"
   _item.category_id     pdbx_dcc_rscc_mapman_overall
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_rscc_mapman_overall.correlation
   _item_description.description  
;       The overall real space electron density correlation coefficient
	(RSCC) for the structure.
;

   #
   _item.name            "_pdbx_dcc_rscc_mapman_overall.correlation"
   _item.category_id     pdbx_dcc_rscc_mapman_overall
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_rscc_mapman_overall.correlation_sigma
   _item_description.description  
;       The overall standard deviation of the real space electron density
	correlation coefficient (RSCC) for the structure.
;

   #
   _item.name            "_pdbx_dcc_rscc_mapman_overall.correlation_sigma"
   _item.category_id     pdbx_dcc_rscc_mapman_overall
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_rscc_mapman_overall.real_space_R
   _item_description.description  "       The overall Real Space Rfactor (RSR) for the structure."
   #
   _item.name            "_pdbx_dcc_rscc_mapman_overall.real_space_R"
   _item.category_id     pdbx_dcc_rscc_mapman_overall
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_rscc_mapman_overall.real_space_R_sigma
   _item_description.description  
;       The overall standard deviation of the Real Space Rfactor (RSR)
	for the structure.
;

   #
   _item.name            "_pdbx_dcc_rscc_mapman_overall.real_space_R_sigma"
   _item.category_id     pdbx_dcc_rscc_mapman_overall
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save_pdbx_dcc_density
   _category.description     
;       Data items in the category record various overall metrics
	calculated by DCC and various wrapped programs (such as Xtriage,
	pointless, REFMAC ...).
;

   _category.id              pdbx_dcc_density
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_dcc_density.pdbid"
   #
   loop_
   _category_group.id
     inclusive_group  
     dcc_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_dcc_density
   #
save_
#
save__pdbx_dcc_density.DCC_version
   _item_description.description  "       The version of the DCC program."
   #
   _item.name            "_pdbx_dcc_density.DCC_version"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.pdbid
   _item_description.description  "       The PDB id code."
   #
   _item.name            "_pdbx_dcc_density.pdbid"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_density.pdbtype
   _item_description.description  
;       The keywords of the structure (taken from
	_struct_keywords.pdbx_keywords).
;

   #
   _item.name            "_pdbx_dcc_density.pdbtype"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.unit_cell
   _item_description.description  
;       The unit cell parameters (a b c alpha beta gamma) separated
	by a space.
;

   #
   _item.name            "_pdbx_dcc_density.unit_cell"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.space_group_name_H-M
   _item_description.description  "       Hermann-Mauguin space-group symbol reported in the model file."
   #
   _item.name            "_pdbx_dcc_density.space_group_name_H-M"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.space_group_pointless
   _item_description.description  
;       Hermann-Mauguin space-group symbol calculated by the POINTLESS
	program using the structure factor file.
;

   #
   _item.name            "_pdbx_dcc_density.space_group_pointless"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.ls_d_res_high
   _item_description.description  "       The highest resolution limit reported in the model file."
   #
   _item.name            "_pdbx_dcc_density.ls_d_res_high"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.ls_d_res_high_sf
   _item_description.description  
;       The highest resolution limit calculated from the structure
	factor file.
;

   #
   _item.name            "_pdbx_dcc_density.ls_d_res_high_sf"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.ls_d_res_low_sf
   _item_description.description  
;       The lowest resolution limit calculated from the structure
	factor file.
;

   #
   _item.name            "_pdbx_dcc_density.ls_d_res_low_sf"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.R_value_R_work
   _item_description.description  "       The Rwork reported in the model file."
   #
   _item.name            "_pdbx_dcc_density.R_value_R_work"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.R_value_R_free
   _item_description.description  "       The Rfree reported in the model file."
   #
   _item.name            "_pdbx_dcc_density.R_value_R_free"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.working_set_count
   _item_description.description  
;       The number of unique reflections for refinement (working set)
	reported in the model file.
;

   #
   _item.name            "_pdbx_dcc_density.working_set_count"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density.free_set_count
   _item_description.description  
;       The number of unique reflections for calculating Rfree
	(testing set) reported in the model file.
;

   #
   _item.name            "_pdbx_dcc_density.free_set_count"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density.occupancy_min
   _item_description.description  "       The minimum occupancy reported in the model file."
   #
   _item.name            "_pdbx_dcc_density.occupancy_min"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.occupancy_max
   _item_description.description  "       The maximum occupancy reported in the model file."
   #
   _item.name            "_pdbx_dcc_density.occupancy_max"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.occupancy_mean
   _item_description.description  "       The averaged occupancy reported in the model file."
   #
   _item.name            "_pdbx_dcc_density.occupancy_mean"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Biso_min
   _item_description.description  "       The minimum isotropic B factor reported in the model file."
   #
   _item.name            "_pdbx_dcc_density.Biso_min"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Biso_max
   _item_description.description  "       The maximum isotropic B factor reported in the model file."
   #
   _item.name            "_pdbx_dcc_density.Biso_max"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Biso_mean
   _item_description.description  
;       The occupancy weighted mean isotropic B factor reported in the
	model file.
;

   #
   _item.name            "_pdbx_dcc_density.Biso_mean"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.B_wilson
   _item_description.description  
;       The estimated B factor from the structure factor file by the
	Wilson plot (from Xtriage).
;

   #
   _item.name            "_pdbx_dcc_density.B_wilson"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.B_wilson_scale
   _item_description.description  
;       The scale factor for calculating the B factor by the Wilson plot
	(from Xtriage).
;

   #
   _item.name            "_pdbx_dcc_density.B_wilson_scale"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.mean_I2_over_mean_I_square
   _item_description.description  
;       Value of <I^2>/<I>^2 calculated by Xtriage using acentric
	reflections.(untwinned: 2.000; perfect twin 1.500).
;

   #
   _item.name            "_pdbx_dcc_density.mean_I2_over_mean_I_square"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.mean_F_square_over_mean_F2
   _item_description.description  
;       Value of <F>^2/<F^2> calculated by Xtriage using acentric
	reflections.(untwinned: 0.785; perfect twin 0.885).
;

   #
   _item.name            "_pdbx_dcc_density.mean_F_square_over_mean_F2"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.mean_E2_1_abs
   _item_description.description  
;       Value of <|E^2 - 1|> calculated by Xtriage using acentric
	reflections.(untwinned: 0.736; perfect twin 0.541).
;

   #
   _item.name            "_pdbx_dcc_density.mean_E2_1_abs"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Padilla-Yeates_L_mean
   _item_description.description  
;       Value of <|L|> calculated by Xtriage using acentric reflections.
	(untwinned: 0.500; perfect twin: 0.375).
;

   #
   _item.name            "_pdbx_dcc_density.Padilla-Yeates_L_mean"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Padilla-Yeates_L2_mean
   _item_description.description  
;       Value of <L^2> calculated by Xtriage using acentric reflections.
	(untwinned: 0.333; perfect twin: 0.200).
;

   #
   _item.name            "_pdbx_dcc_density.Padilla-Yeates_L2_mean"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Padilla-Yeates_L2_mean_pointless
   _item_description.description  
;       Value of <L^2> calculated by Pointless using acentric reflections.
	(untwinned: 0.333; perfect twin: 0.200).
;

   #
   _item.name            "_pdbx_dcc_density.Padilla-Yeates_L2_mean_pointless"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Z_score_L_test
   _item_description.description  
;       Multivariate Z score for the L-test calculated by Xtriage using
	acentric reflections. It is a quality measure of the given spread
	in intensities. Good to reasonable data are expected to have a
	Z score lower than 3.5.
;

   #
   _item.name            "_pdbx_dcc_density.Z_score_L_test"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.twin_type
   _item_description.description  
;       Type of twin (merohedral,Pseudo-merohedral or non-merohedral)
	determined by Xtriage.
;

   #
   _item.name            "_pdbx_dcc_density.twin_type"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.twin_operator_xtriage
   _item_description.description  "       A list of the twin operators determined by Xtriage."
   #
   _item.name            "_pdbx_dcc_density.twin_operator_xtriage"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_dcc_density.twin_fraction_xtriage
   _item_description.description  "       The twin fraction determined by Xtriage."
   #
   _item.name            "_pdbx_dcc_density.twin_fraction_xtriage"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.twin_Rfactor
   _item_description.description  
;       The Rfactor calculated by Xtriage using the twin operator related
	data. (Smaller values indicate twins).
;

   #
   _item.name            "_pdbx_dcc_density.twin_Rfactor"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.I_over_sigI_resh
   _item_description.description  "       The <I/SigmaI> at the highest resolution bin calculated by Xtriage."
   #
   _item.name            "_pdbx_dcc_density.I_over_sigI_resh"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.I_over_sigI_diff
   _item_description.description  
;       The difference of the <I/SigmaI> in the last two points of the
	plot of <I/SigmaI> vs resolution (expected to be negative).
;

   #
   _item.name            "_pdbx_dcc_density.I_over_sigI_diff"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.I_over_sigI_mean
   _item_description.description  "       The overall mean value of <I/SigmaI> for the reflections."
   #
   _item.name            "_pdbx_dcc_density.I_over_sigI_mean"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.ice_ring
   _item_description.description  
;       Boolean whether ice ring exists (Y) or not (N) as determined
	by Xtriage.
;

   #
   _item.name            "_pdbx_dcc_density.ice_ring"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.anisotropy
   _item_description.description  
;       The anisotropy ( [MaxAnisoB-MinAnisoB]/[MaxAnisoB] ) calculated
	by Xtriage.
;

   #
   _item.name            "_pdbx_dcc_density.anisotropy"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Z-score
   _item_description.description  
;       Z-scores are computed (by Xtriage) on the basis of a Bernoulli
	model assuming independence of weak reflections with respect to
	anisotropy.
;

   #
   _item.name            "_pdbx_dcc_density.Z-score"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.prob_peak_value
   _item_description.description  
;       The probability to tell the existence of translational pseudo
	symmetry. p_values smaller than 0.05 (1e-3) might indicate weak
	(strong) translational pseudo symmetry (by Xtriage).
;

   #
   _item.name            "_pdbx_dcc_density.prob_peak_value"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.translational_pseudo_symmetry
   _item_description.description  
;       Boolean whether translational pseudo symmetry exist (Y) or
	not (N) as determined by Xtriage.
;

   #
   _item.name            "_pdbx_dcc_density.translational_pseudo_symmetry"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.wavelength
   _item_description.description  "       The wavelength reported from the model file."
   #
   _item.name            "_pdbx_dcc_density.wavelength"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.B_solvent
   _item_description.description  
;       One of the scale factors used in the bulk solvent correction
	(from REFMAC).
;

   #
   _item.name            "_pdbx_dcc_density.B_solvent"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.K_solvent
   _item_description.description  
;       One of the scale factors used in the bulk solvent correction
	(from REFMAC).
;

   #
   _item.name            "_pdbx_dcc_density.K_solvent"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.TLS_refinement_reported
   _item_description.description  "       Whether TLS was used in refinement. Y for yes, and N for no."
   #
   _item.name            "_pdbx_dcc_density.TLS_refinement_reported"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.partial_B_value_correction_attempted
   _item_description.description  
;       Whether attempt to convert the partial to full B factors before
	validation.
;

   #
   _item.name            "_pdbx_dcc_density.partial_B_value_correction_attempted"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.partial_B_value_correction_success
   _item_description.description  
;       Whether the conversion of partial B to full B factor is
	successful (Y) or not (N).
;

   #
   _item.name            "_pdbx_dcc_density.partial_B_value_correction_success"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.reflection_status_archived
   _item_description.description  "       Whether the status is of reflection is archived (Y) or not (N)."
   #
   _item.name            "_pdbx_dcc_density.reflection_status_archived"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.reflection_status_used
   _item_description.description  "       Whether the status of the reflection is used (Y) or not (N)."
   #
   _item.name            "_pdbx_dcc_density.reflection_status_used"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.iso_B_value_type
   _item_description.description  "       The type of B factors (partial or full) for the residue."
   #
   _item.name            "_pdbx_dcc_density.iso_B_value_type"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.reflns_twin
   _item_description.description  "       Boolean (Y/N) whether the twin is reported."
   #
   _item.name            "_pdbx_dcc_density.reflns_twin"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.twin_by_xtriage
   _item_description.description  "       Boolean (Y/N) whether twin is detected by Xtriage."
   #
   _item.name            "_pdbx_dcc_density.twin_by_xtriage"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.twin_operator
   _item_description.description  "       Twin operators determined by REFMAC."
   #
   _item.name            "_pdbx_dcc_density.twin_operator"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.twin_fraction
   _item_description.description  "       Twin fractions determined by REFMAC."
   #
   _item.name            "_pdbx_dcc_density.twin_fraction"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density.tls_group_number
   _item_description.description  "       Number of TLS groups used in refinement."
   #
   _item.name            "_pdbx_dcc_density.tls_group_number"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density.ncs_group_number
   _item_description.description  "       Number of NCS groups used in refinement."
   #
   _item.name            "_pdbx_dcc_density.ncs_group_number"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density.mtrix_number
   _item_description.description  "       Number of matrix for the NCS groups used in refinement."
   #
   _item.name            "_pdbx_dcc_density.mtrix_number"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density.Matthew_coeff
   _item_description.description  "       The Matthew coefficient."
   #
   _item.name            "_pdbx_dcc_density.Matthew_coeff"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.solvent_content
   _item_description.description  "       The solvent content."
   #
   _item.name            "_pdbx_dcc_density.solvent_content"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Cruickshank_dpi_xyz
   _item_description.description  "       The DPI on the model determined by REFMAC."
   #
   _item.name            "_pdbx_dcc_density.Cruickshank_dpi_xyz"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.dpi_free_R
   _item_description.description  "       The DPI calculated based on the free set, determined by REFMAC."
   #
   _item.name            "_pdbx_dcc_density.dpi_free_R"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.fom
   _item_description.description  "       The mean figure of merit after refinement."
   #
   _item.name            "_pdbx_dcc_density.fom"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.correlation_overall
   _item_description.description  "       The overall electron density correlation coefficient."
   #
   _item.name            "_pdbx_dcc_density.correlation_overall"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.real_space_R_overall
   _item_description.description  "       The overall real space R factor."
   #
   _item.name            "_pdbx_dcc_density.real_space_R_overall"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.mFo-DFc-3sigma_positive
   _item_description.description  "       The number of electron density positive peaks larger than 3 sigma."
   #
   _item.name            "_pdbx_dcc_density.mFo-DFc-3sigma_positive"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density.mFo-DFc-6sigma_positive
   _item_description.description  "       The number of electron density positive peaks larger than 6 sigma."
   #
   _item.name            "_pdbx_dcc_density.mFo-DFc-6sigma_positive"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density.mFo-DFc-3sigma_negative
   _item_description.description  "       The number of electron density negative peaks less than 3 sigma."
   #
   _item.name            "_pdbx_dcc_density.mFo-DFc-3sigma_negative"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density.mFo-DFc-6sigma_negative
   _item_description.description  "       The number of electron density negative peaks less than 6 sigma."
   #
   _item.name            "_pdbx_dcc_density.mFo-DFc-6sigma_negative"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density.Bmean-Bwilson
   _item_description.description  
;       The difference between the isotropic B factor and the Bfators
	from Wilson plot.
;

   #
   _item.name            "_pdbx_dcc_density.Bmean-Bwilson"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.Rfree-Rwork
   _item_description.description  "       The difference between reported Rfree and reported Rwork."
   #
   _item.name            "_pdbx_dcc_density.Rfree-Rwork"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density.error
   _item_description.description  "       Details of any error or warning messages."
   #
   _item.name            "_pdbx_dcc_density.error"
   _item.category_id     pdbx_dcc_density
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_dcc_geometry
   _category.description     
;       Data items in the category record the overall deviations about
	geometry (such as bond length, angle, dihedral, chirality,
	planarity). These data are calculated with the phenix module
	model_vs_data.
;

   _category.id              pdbx_dcc_geometry
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_dcc_geometry.pdbid"
   #
   loop_
   _category_group.id
     inclusive_group  
     dcc_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_dcc_geometry
   #
save_
#
save__pdbx_dcc_geometry.pdbid
   _item_description.description  "       The PDB id code."
   #
   _item.name            "_pdbx_dcc_geometry.pdbid"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_geometry.Ramachandran_outlier_percent
   _item_description.description  "       Percentage of outliers in Ramachandran plot."
   #
   _item.name            "_pdbx_dcc_geometry.Ramachandran_outlier_percent"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.Ramachandran_outlier_number
   _item_description.description  "       Number of outliers in Ramachandran plot."
   #
   _item.name            "_pdbx_dcc_geometry.Ramachandran_outlier_number"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_geometry.Ramachandran_allowed_percent
   _item_description.description  "       Percentage of allowed residues in Ramachandran plot."
   #
   _item.name            "_pdbx_dcc_geometry.Ramachandran_allowed_percent"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.Ramachandran_allowed_number
   _item_description.description  "       Number of allowed residues in Ramachandran plot."
   #
   _item.name            "_pdbx_dcc_geometry.Ramachandran_allowed_number"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_geometry.Ramachandran_favored_percent
   _item_description.description  "       Percentage of favored residues in Ramachandran plot."
   #
   _item.name            "_pdbx_dcc_geometry.Ramachandran_favored_percent"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.Ramachandran_favored_number
   _item_description.description  "       Number of favored residues in Ramachandran plot."
   #
   _item.name            "_pdbx_dcc_geometry.Ramachandran_favored_number"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_geometry.rotamer_outliers_percent
   _item_description.description  "       Percentage of rotamer outliers."
   #
   _item.name            "_pdbx_dcc_geometry.rotamer_outliers_percent"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.rotamer_outliers_number
   _item_description.description  "       Number of rotamer outliers."
   #
   _item.name            "_pdbx_dcc_geometry.rotamer_outliers_number"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_geometry.cbeta_deviations
   _item_description.description  "       Number of Cbeta deviations >0.25A."
   #
   _item.name            "_pdbx_dcc_geometry.cbeta_deviations"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_geometry.all_atom_clashscore
   _item_description.description  
;       All atom score is determined by steric overlaps >0.4A per 1000
	atoms.
;

   #
   _item.name            "_pdbx_dcc_geometry.all_atom_clashscore"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.overall_score
   _item_description.description  "       The overall score for the geometry (the smaller the better)."
   #
   _item.name            "_pdbx_dcc_geometry.overall_score"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.bond_overall_rms
   _item_description.description  "       The overall root mean square deviation for bond lengths (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.bond_overall_rms"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.bond_overall_max
   _item_description.description  "       The maximum root mean square deviation for bond lengths (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.bond_overall_max"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.bond_ligand_rms
   _item_description.description  "       The overall root mean square deviation for bond lengths (ligand only)."
   #
   _item.name            "_pdbx_dcc_geometry.bond_ligand_rms"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.bond_ligand_max
   _item_description.description  "       The maximum root mean square deviation for bond lengths (ligand only)."
   #
   _item.name            "_pdbx_dcc_geometry.bond_ligand_max"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.angle_overall_rms
   _item_description.description  "       The overall root mean square deviation for bond angles (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.angle_overall_rms"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.angle_overall_max
   _item_description.description  "       The maximum root mean square deviation for bond angles (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.angle_overall_max"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.angle_ligand_rms
   _item_description.description  "       The overall root mean square deviation for bond angles (ligand only)."
   #
   _item.name            "_pdbx_dcc_geometry.angle_ligand_rms"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.angle_ligand_max
   _item_description.description  "       The maximum root mean square deviation for bond angles (ligand only)."
   #
   _item.name            "_pdbx_dcc_geometry.angle_ligand_max"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.dihedral_overall_rms
   _item_description.description  "       The overall root mean square deviation for dihedrals (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.dihedral_overall_rms"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.dihedral_overall_max
   _item_description.description  "       The maximum root mean square deviation for dihedrals (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.dihedral_overall_max"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.chirality_overall_rms
   _item_description.description  "       The overall root mean square deviation for chirality (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.chirality_overall_rms"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.chirality_overall_max
   _item_description.description  "       The maximum root mean square deviation for chirality (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.chirality_overall_max"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.planarity_overall_rms
   _item_description.description  "       The overall root mean square deviation for planarity (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.planarity_overall_rms"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.planarity_overall_max
   _item_description.description  "       The maximum root mean square deviation for planarity (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.planarity_overall_max"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_geometry.non-bonded_rms
   _item_description.description  "       The overall on-bonded distance (all atoms)."
   #
   _item.name            "_pdbx_dcc_geometry.non-bonded_rms"
   _item.category_id     pdbx_dcc_geometry
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save_pdbx_dcc_density_corr
   _category.description     
;       Data items in the category record calculated metrics from various
	programs (such as phenix, refmac, cns, sfcheck).
;

   _category.id              pdbx_dcc_density_corr
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_dcc_density_corr.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     dcc_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_dcc_density_corr
   #
save_
#
save__pdbx_dcc_density_corr.ordinal
   _item_description.description  "       The ordered number in the output list."
   #
   _item.name            "_pdbx_dcc_density_corr.ordinal"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density_corr.program
   _item_description.description  "       The program used to calculate the metrics in this category."
   #
   _item.name            "_pdbx_dcc_density_corr.program"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_dcc_density_corr.ls_d_res_high
   _item_description.description  
;       The highest resolution limit in calculating the metrics in
	this category.
;

   #
   _item.name            "_pdbx_dcc_density_corr.ls_d_res_high"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density_corr.ls_d_res_low
   _item_description.description  
;       The lowest resolution limit in calculating the metrics in
	this category.
;

   #
   _item.name            "_pdbx_dcc_density_corr.ls_d_res_low"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density_corr.ls_R_factor_R_all
   _item_description.description  "       The calculated Rfactor using all the data."
   #
   _item.name            "_pdbx_dcc_density_corr.ls_R_factor_R_all"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density_corr.ls_R_factor_R_work
   _item_description.description  "       The calculated Rfactor using the working set data."
   #
   _item.name            "_pdbx_dcc_density_corr.ls_R_factor_R_work"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density_corr.ls_R_factor_R_free
   _item_description.description  "       The calculated Rfree using the test set data."
   #
   _item.name            "_pdbx_dcc_density_corr.ls_R_factor_R_free"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density_corr.ls_number_reflns_obs
   _item_description.description  "       The number of unique reflections (work+test sets)."
   #
   _item.name            "_pdbx_dcc_density_corr.ls_number_reflns_obs"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density_corr.ls_percent_reflns_obs
   _item_description.description  "       The percentage of unique reflections (work+test sets)."
   #
   _item.name            "_pdbx_dcc_density_corr.ls_percent_reflns_obs"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density_corr.ls_number_reflns_R_free
   _item_description.description  "       The number of reflections for the test set only."
   #
   _item.name            "_pdbx_dcc_density_corr.ls_number_reflns_R_free"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_density_corr.correlation_coeff_Fo_to_Fc
   _item_description.description  
;       The correlations between the observed and calculated structure
	factors.
;

   #
   _item.name            "_pdbx_dcc_density_corr.correlation_coeff_Fo_to_Fc"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density_corr.real_space_R
   _item_description.description  "       The overall real space R factor."
   #
   _item.name            "_pdbx_dcc_density_corr.real_space_R"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density_corr.correlation
   _item_description.description  "       The overall real space density correlation coefficient."
   #
   _item.name            "_pdbx_dcc_density_corr.correlation"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_density_corr.details
   _item_description.description  "       Any additional details of the calculations."
   #
   _item.name            "_pdbx_dcc_density_corr.details"
   _item.category_id     pdbx_dcc_density_corr
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_dcc_map
   _category.description     
;       Data items in the category record residual map properties such as
	Real Space electron density Correlation Coefficient (RSCC), real space R
	factors (RSR) and the Zscores for each residue, the main/side chains.
;

   _category.id              pdbx_dcc_map
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_dcc_map.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     dcc_group        
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_dcc_map
   #
save_
#
save__pdbx_dcc_map.id
   _item_description.description  "       The ordered number of residue in the output list."
   #
   _item.name            "_pdbx_dcc_map.id"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_dcc_map.model_id
   _item_description.description  "       The component model identifier for this analysis."
   #
   _item.name            "_pdbx_dcc_map.model_id"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_map.pdb_id
   _item_description.description  "       The  PDB id code (four characters)."
   #
   _item.name            "_pdbx_dcc_map.pdb_id"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_map.auth_asym_id
   _item_description.description  "       The author provided chain id."
   #
   _item.name            "_pdbx_dcc_map.auth_asym_id"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_map.auth_comp_id
   _item_description.description  "       The author provided compound ID (residue name)."
   #
   _item.name            "_pdbx_dcc_map.auth_comp_id"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_map.auth_seq_id
   _item_description.description  "       The author provided residue number."
   #
   _item.name            "_pdbx_dcc_map.auth_seq_id"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_map.label_alt_id
   _item_description.description  "       Author provided alternate location identifier."
   #
   _item.name            "_pdbx_dcc_map.label_alt_id"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_map.label_ins_code
   _item_description.description  "       The PDB insertion code."
   #
   _item.name            "_pdbx_dcc_map.label_ins_code"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_dcc_map.RSCC
   _item_description.description  
;       The Real Space electron density Correlation Coefficient for the
	residue. It is defined as
	RSCC=(<xy>-<x><y>)/[sqrt(<x**2>-<x>**2)*sqrt(<y**2>-<y>**2)]
	where x is the observed density from the (2mFo-DFc) map and y is the
	calculated density from the Fc map
;

   #
   _item.name            "_pdbx_dcc_map.RSCC"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSR
   _item_description.description  
;       The Real space Rfactor (RSR) for the residue. It is defined as
	RSR=sum(|x-y|/x+y|) which is the summation over all grid points
	around the residue, where x is the observed density from the
	(2mFo-DFc) map and y is the calculated density from the Fc map.
;

   #
   _item.name            "_pdbx_dcc_map.RSR"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.weighted_RSR
   _item_description.description  "       The weighted Real Space Rfactor (defined as RSR/RSCC) for the residue."
   #
   _item.name            "_pdbx_dcc_map.weighted_RSR"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSRZ
   _item_description.description  
;       Zscore of the Real Space Rfactor (RSRZ) for the residue. It is defined
	as (RSR-<RSR>)/sigma_RSR, where <RSR> and sigma_RSR are for the whole map,
	RSR is for the residue.
;

   #
   _item.name            "_pdbx_dcc_map.RSRZ"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.weighted_RSRZ
   _item_description.description  
;       Zscore of weighted Real Space Rfactor for the residue. It is defined as
	(wRSR-<wRSR>)/sigma_wRSR,  where <wRSR> and sigma_wRSR are for the whole map,
	wRSR is for the residue.
;

   #
   _item.name            "_pdbx_dcc_map.weighted_RSRZ"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.Biso_mean
   _item_description.description  
;       The occupancy weighted average isotropic B factors for the residue.
	It is defined as (SUM B*Q)/(SUM Q), where B is the isotropic B factor
	for each atom and Q is the occupancy.
;

   #
   _item.name            "_pdbx_dcc_map.Biso_mean"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.occupancy_mean
   _item_description.description  "       The averaged occupancy for the residue."
   #
   _item.name            "_pdbx_dcc_map.occupancy_mean"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSCC_main_chain
   _item_description.description  "       The Real Space electron density Correlation Coefficient for the main chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSCC_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSR_main_chain
   _item_description.description  "       The Real space Rfactor (RSR) for the main chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSR_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.wRSR_main_chain
   _item_description.description  "       The weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms."
   #
   _item.name            "_pdbx_dcc_map.wRSR_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSRZ_main_chain
   _item_description.description  "       Zscore of the Real Space Rfactor (RSRZ) for the main chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSRZ_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.wRSRZ_main_chain
   _item_description.description  "       Zscore of weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms."
   #
   _item.name            "_pdbx_dcc_map.wRSRZ_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.Biso_mean_main_chain
   _item_description.description  "       The occupancy weighted average isotropic B factors for the main chain atoms."
   #
   _item.name            "_pdbx_dcc_map.Biso_mean_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.occupancy_mean_main_chain
   _item_description.description  "       The averaged occupancy forthe main chain atoms."
   #
   _item.name            "_pdbx_dcc_map.occupancy_mean_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSCC_side_chain
   _item_description.description  "       The Real Space electron density Correlation Coefficient for the side chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSCC_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSR_side_chain
   _item_description.description  "       The Real space Rfactor (RSR) for the side chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSR_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.wRSR_side_chain
   _item_description.description  "       The weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms."
   #
   _item.name            "_pdbx_dcc_map.wRSR_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSRZ_side_chain
   _item_description.description  "       Zscore of the Real Space Rfactor (RSRZ) for the side chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSRZ_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.wRSRZ_side_chain
   _item_description.description  "       Zscore of weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms."
   #
   _item.name            "_pdbx_dcc_map.wRSRZ_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.Biso_mean_side_chain
   _item_description.description  "       The occupancy weighted average isotropic B factors for the side chain atoms."
   #
   _item.name            "_pdbx_dcc_map.Biso_mean_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.occupancy_mean_side_chain
   _item_description.description  "       The averaged occupancy forthe side chain atoms."
   #
   _item.name            "_pdbx_dcc_map.occupancy_mean_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSCC_phosphate_group
   _item_description.description  "       The Real Space electron density Correlation Coefficient for the phosphate atoms."
   #
   _item.name            "_pdbx_dcc_map.RSCC_phosphate_group"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSR_phosphate_group
   _item_description.description  "       The Real space Rfactor (RSR) for the phosphate atoms."
   #
   _item.name            "_pdbx_dcc_map.RSR_phosphate_group"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.wRSR_phosphate_group
   _item_description.description  "       The weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms."
   #
   _item.name            "_pdbx_dcc_map.wRSR_phosphate_group"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSRZ_phosphate_group
   _item_description.description  "       Zscore of the Real Space Rfactor (RSRZ) for the phosphate atoms."
   #
   _item.name            "_pdbx_dcc_map.RSRZ_phosphate_group"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.wRSRZ_phosphate_group
   _item_description.description  "       Zscore of weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms."
   #
   _item.name            "_pdbx_dcc_map.wRSRZ_phosphate_group"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.Biso_mean_phosphate_group
   _item_description.description  "       The occupancy weighted average isotropic B factors for the phosphate atoms."
   #
   _item.name            "_pdbx_dcc_map.Biso_mean_phosphate_group"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.occupancy_mean_phosphate_group
   _item_description.description  "       The averaged occupancy forthe phosphate atoms."
   #
   _item.name            "_pdbx_dcc_map.occupancy_mean_phosphate_group"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.shift
   _item_description.description  
;       Defined in sfcheck (displacement/sigma_of_displacement).
	Displacement of atoms from electron density is estimated from the
	difference (Fobs - Fcal) map. The displacement vector is the ratio
	of the gradient of difference density to the curvature. The amplitude
	of the displacement vector is an indicator of the positional error.
;

   #
   _item.name            "_pdbx_dcc_map.shift"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.shift_main_chain
   _item_description.description  "       The same as _pdbx_dcc_map.density_shift, but it is for main chain."
   #
   _item.name            "_pdbx_dcc_map.shift_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.shift_side_chain
   _item_description.description  "       The same as _pdbx_dcc_map.density_shift, but it is for side chain."
   #
   _item.name            "_pdbx_dcc_map.shift_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.density_connectivity
   _item_description.description  
;       Defined in sfcheck. It is the product of the (2Fobs-Fcal) electron
	density values for the backbone atoms N, CA and C, and in the case of
	RNA/DNA, for P, O5', C5', C3', O3'. Low values of this index indicate
	breaks in the backbone electron density which may be due to flexibility
	of the chain or incorrect tracing.
;

   #
   _item.name            "_pdbx_dcc_map.density_connectivity"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.density_index_main_chain
   _item_description.description  
;       Defined in sfcheck. It is the mean density of the main chain atoms
	divided by the mean density of the map.
;

   #
   _item.name            "_pdbx_dcc_map.density_index_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.density_index_side_chain
   _item_description.description  
;       Defined in sfcheck. It is the mean density of the side chain atoms
	divided by the mean density of the map.
;

   #
   _item.name            "_pdbx_dcc_map.density_index_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSZD
   _item_description.description  
;       The real space difference density Z score
	(defined as Delta_rho/sigma(Delta_rho)) from Tickle (2012). It is
	related to the model accuracy. RSZD>3, significant extra positive
	density around the residue; RSZD<-3, significant extra negative
	density around the residue.
;

   #
   _item.name            "_pdbx_dcc_map.RSZD"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSZO
   _item_description.description  
;       The real space observed density Z score (defined as <rho_obs>/sigma(Delta_rho))
	from Tickle (2012). It is related to the model precision (B factors).
	Small or large value means weak or strong density for the residue.
;

   #
   _item.name            "_pdbx_dcc_map.RSZO"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSZO_Zscore
   _item_description.description  "       The Zscore of RSZO (or the Zscore of <rho_obs>/sigma(Delta_rho))."
   #
   _item.name            "_pdbx_dcc_map.RSZO_Zscore"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.LLDF
   _item_description.description  
;       It is the Ligand Local Density Function defined as the
	(<RsR>_local - RsR_Ligand)/sigma_RsR, where <RsR>_local is the
	mean RSR of polymer residues in 5 angstroms (including the
	crystallographic symmetry) surrounding the ligand, and sigma_RsR
	is sigma value calculated from the surrounding residues.
;

   #
   _item.name            "_pdbx_dcc_map.LLDF"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSZD_main_chain
   _item_description.description  "       The same as _pdbx_dcc_map.RSZD, use for the main chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSZD_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSZO_main_chain
   _item_description.description  "       The same as _pdbx_dcc_map.RSZO, use for the main chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSZO_main_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSZD_side_chain
   _item_description.description  "       The same as _pdbx_dcc_map.RSZD, use for the side chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSZD_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSZO_side_chain
   _item_description.description  "       The same as _pdbx_dcc_map.RSZO, use for the side chain atoms."
   #
   _item.name            "_pdbx_dcc_map.RSZO_side_chain"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSZD_phosphate_group
   _item_description.description  
;       The same as _pdbx_dcc_map.RSZD, use for the phosphate atoms of
        nucleic acids.
;

   #
   _item.name            "_pdbx_dcc_map.RSZD_phosphate_group"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.RSZO_phosphate_group
   _item_description.description  
;       The same as _pdbx_dcc_map.RSZO, use for the phosphate atoms of
        nucleic acids.
;

   #
   _item.name            "_pdbx_dcc_map.RSZO_phosphate_group"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_dcc_map.quality_indicator
   _item_description.description  
;       The value indicates any problems with this group of atoms. If given
	as 'd', it means there is problem of local model accuracy. If given
	as 'w', it means weak density (there is problem of local model
        precision). If given as 'dw', both then problems exist.
;

   #
   _item.name            "_pdbx_dcc_map.quality_indicator"
   _item.category_id     pdbx_dcc_map
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_deposit_group
   _category.description     
;              Data items in the pdbx_deposit_group category provide identifiers
            and related information for groups of entries deposited in a collection.
;

   _category.id              pdbx_deposit_group
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_deposit_group.group_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - Deposition collection
;

   _category_examples.case    
;
    _pdbx_deposit_group.group_id          B_0000000001
;

   #
save_
#
save__pdbx_deposit_group.group_id
   _item_description.description  "              A unique identifier for a group of entries deposited as a collection."
   #
   _item.name            "_pdbx_deposit_group.group_id"
   _item.category_id     pdbx_deposit_group
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_deposit_group.group_title
   _item_description.description  "              A title to describe the group of entries deposited in the collection."
   #
   _item.name            "_pdbx_deposit_group.group_title"
   _item.category_id     pdbx_deposit_group
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_deposit_group.group_description
   _item_description.description  "              A description of the contents of entries in the collection."
   #
   _item.name            "_pdbx_deposit_group.group_description"
   _item.category_id     pdbx_deposit_group
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_deposit_group.group_type
   _item_description.description  "              Text to describe a grouping of entries in multiple collections"
   #
   _item.name            "_pdbx_deposit_group.group_type"
   _item.category_id     pdbx_deposit_group
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "changed state"  .  
     "ground state"   .  
     undefined        .  
   #
save_
#
save_pdbx_deposit_group_index
   _category.description     
;              Data items in the pdbx_deposit_group_index category provides details
            about the individual data files in the collection of deposited entries.
;

   _category.id              pdbx_deposit_group_index
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_deposit_group_index.group_id"  
     "_pdbx_deposit_group_index.ordinal_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - Deposition collection
;

   _category_examples.case    
;
loop_
_pdbx_deposit_group_index.ordinal_id
_pdbx_deposit_group_index.group_id
_pdbx_deposit_group_index.dep_set_id
_pdbx_deposit_group_index.pdb_id_code
_pdbx_deposit_group_index.group_file_name
_pdbx_deposit_group_index.group_file_timestamp
_pdbx_deposit_group_index.auth_file_label
_pdbx_deposit_group_index.auth_file_content_type
_pdbx_deposit_group_index.auth_file_format_type
_pdbx_deposit_group_index.auth_file_name
_pdbx_deposit_group_index.auth_file_size
1  B_1000000001 D_2000000001 1ABC myset.tar.gz 2016-01-02:10:02 model1 model               cif model-file-1.cif  4000002
2  B_1000000001 D_2000000001 1ABC myset.tar.gz 2016-01-02:10:02 sf1    'structure factors' cif sf-file-1.cif    53000022
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_deposit_group_index
   #
save_
#
save__pdbx_deposit_group_index.group_id
   _item_description.description  "              A unique identifier for a group of entries deposited as a collection."
   #
   _item.name            "_pdbx_deposit_group_index.group_id"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_deposit_group_index.group_id"
   _item_linked.parent_name  "_pdbx_deposit_group.group_id"
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.group_id"
   #
save_
#
save__pdbx_deposit_group_index.ordinal_id
   _item_description.description  "              A unique identifier for the index entry within the deposition group."
   #
   _item.name            "_pdbx_deposit_group_index.ordinal_id"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.ordinal_id"
   #
save_
#
save__pdbx_deposit_group_index.dep_set_id
   _item_description.description  "              An internal identifier for a deposited data set."
   #
   _item.name            "_pdbx_deposit_group_index.dep_set_id"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.dep_set_id"
   #
save_
#
save__pdbx_deposit_group_index.pdb_id_code
   _item_description.description  "              A PDB accession code."
   #
   _item.name            "_pdbx_deposit_group_index.pdb_id_code"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.pdb_id_code"
   #
save_
#
save__pdbx_deposit_group_index.group_file_name
   _item_description.description  "              A file name of the group of collected structures."
   #
   _item.name            "_pdbx_deposit_group_index.group_file_name"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  big-set.tar.gz
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.group_file_name"
   #
save_
#
save__pdbx_deposit_group_index.group_file_timestamp
   _item_description.description  "              A file timestamp of the group of collected structures."
   #
   _item.name            "_pdbx_deposit_group_index.group_file_timestamp"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.group_file_timestamp"
   #
save_
#
save__pdbx_deposit_group_index.auth_file_label
   _item_description.description  "              A contributor label for this data file within the collection."
   #
   _item.name            "_pdbx_deposit_group_index.auth_file_label"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  file1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.auth_file_label"
   #
save_
#
save__pdbx_deposit_group_index.auth_file_content_type
   _item_description.description  "              The data content type for this data file within the collection."
   #
   _item.name            "_pdbx_deposit_group_index.auth_file_content_type"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  model
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     model                "coordinate model"  
     "structure factors"  "structure factor amplitudes or intensities"  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.auth_file_content_type"
   #
save_
#
save__pdbx_deposit_group_index.auth_file_format_type
   _item_description.description  "              The data format for this data file within the collection."
   #
   _item.name            "_pdbx_deposit_group_index.auth_file_format_type"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  mmcif
   #
   _item_enumeration.value   cif
   _item_enumeration.detail  PDBx/mmCIF
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.auth_file_format_type"
   #
save_
#
save__pdbx_deposit_group_index.auth_file_name
   _item_description.description  "              The file name for this data file within the collection."
   #
   _item.name            "_pdbx_deposit_group_index.auth_file_name"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  file-1.cif
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.auth_file_name"
   #
save_
#
save__pdbx_deposit_group_index.auth_file_size
   _item_description.description  "              The file size (bytes) for this data file within the collection."
   #
   _item.name            "_pdbx_deposit_group_index.auth_file_size"
   _item.category_id     pdbx_deposit_group_index
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  15000232
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_deposit_group_index.auth_file_size"
   #
save_
#
save_pdbx_struct_assembly_auth_evidence
   _category.description     
;       Provides author supplied evidentiary support for assemblies
        in pdbx_struct_assembly.
;

   _category.id              pdbx_struct_assembly_auth_evidence
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_struct_assembly_auth_evidence.id"  
     "_pdbx_struct_assembly_auth_evidence.assembly_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_struct_assembly_auth_evidence.id
    _pdbx_struct_assembly_auth_evidence.assembly_id
    _pdbx_struct_assembly_auth_evidence.experimental_support
    _pdbx_struct_assembly_auth_evidence.details
    1 1 'cross-linking'  .
    2 1 'gel filtration' 'Elutes as a dimer'
    3 2 'cross-linking'  .
;

   #
save_
#
save__pdbx_struct_assembly_auth_evidence.id
   _item_description.description  "       Identifies a unique record in pdbx_struct_assembly_auth_evidence."
   #
   _item.name            "_pdbx_struct_assembly_auth_evidence.id"
   _item.category_id     pdbx_struct_assembly_auth_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_struct_assembly_auth_evidence.assembly_id
   _item_description.description  "       This item references an assembly in pdbx_struct_assembly"
   #
   _item.name            "_pdbx_struct_assembly_auth_evidence.assembly_id"
   _item.category_id     pdbx_struct_assembly_auth_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_struct_assembly_auth_evidence.assembly_id"
   _item_linked.parent_name  "_pdbx_struct_assembly.id"
   #
save_
#
save__pdbx_struct_assembly_auth_evidence.experimental_support
   _item_description.description  "   Provides the experimental method to determine the state of this assembly"
   #
   _item.name            "_pdbx_struct_assembly_auth_evidence.experimental_support"
   _item.category_id     pdbx_struct_assembly_auth_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "gel filtration"  
     "light scattering"  
     homology  
     "equilibrium centrifugation"  
     "mass spectrometry"  
     SAXS  
     immunoprecipitation  
     "isothermal titration calorimetry"  
     cross-linking  
     "native gel electrophoresis"  
     microscopy  
     "assay for oligomerization"  
     "scanning transmission electron microscopy"  
     "surface plasmon resonance"  
     "fluorescence resonance energy transfer"  
     "NMR relaxation study"  
     "NMR Distance Restraints"  
     "electron microscopy"  
     none  
   #
save_
#
save__pdbx_struct_assembly_auth_evidence.details
   _item_description.description  "   Provides any additional information regarding the evidence of this assembly"
   #
   _item.name            "_pdbx_struct_assembly_auth_evidence.details"
   _item.category_id     pdbx_struct_assembly_auth_evidence
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_struct_assembly_auth_classification
   _category.description     
;       Provides reason a particular assembly in pdbx_struct_assembly is
        of interest.
;

   _category.id              pdbx_struct_assembly_auth_classification
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_struct_assembly_auth_classification.assembly_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_struct_assembly_auth_classification.assembly_id
    _pdbx_struct_assembly_auth_classification.reason_for_interest
    1 'biologically relevant'
    2 designed
;

   #
save_
#
save__pdbx_struct_assembly_auth_classification.assembly_id
   _item_description.description  "       This item references an assembly in pdbx_struct_assembly"
   #
   _item.name            "_pdbx_struct_assembly_auth_classification.assembly_id"
   _item.category_id     pdbx_struct_assembly_auth_classification
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_linked.child_name   "_pdbx_struct_assembly_auth_classification.assembly_id"
   _item_linked.parent_name  "_pdbx_struct_assembly.id"
   #
save_
#
save__pdbx_struct_assembly_auth_classification.reason_for_interest
   _item_description.description  "   Provides the reason that a particular assembly is being studied"
   #
   _item.name            "_pdbx_struct_assembly_auth_classification.reason_for_interest"
   _item.category_id     pdbx_struct_assembly_auth_classification
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "biologically relevant"  
     "crystal packing"  
     designed  
     undetermined  
   #
save_
#
save__pdbx_phasing_MR.d_res_high_fit
   _item_description.description  
;       The highest resolution limit used for rigid body
        refinement after molecular replacement (MR) solution.
;

   #
   _item.name            "_pdbx_phasing_MR.d_res_high_fit"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_phasing_MR.d_res_high_fit"
   #
save_
#
save__pdbx_phasing_MR.d_res_low_fit
   _item_description.description  
;       The lowest resolution limit used for rigid body
        refinement after molecular replacement (MR) solution.
;

   #
   _item.name            "_pdbx_phasing_MR.d_res_low_fit"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_phasing_MR.d_res_low_fit"
   #
save_
#
save__pdbx_phasing_MR.zscore_rotation
   _item_description.description  
;       It is computed by comparing the LLG values from the rotation
        search with LLG values for a set of random rotations. The mean and
        the RMS deviation from the mean are computed from the random set,
        then the Z-score for a search peak is defined as its LLG minus the
        mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing
        the boundaries of molecular replacement with maximum likelihood."
        Acta Cryst. D57, 1373-1382
;

   #
   _item.name            "_pdbx_phasing_MR.zscore_rotation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_phasing_MR.zscore_rotation"
   #
save_
#
save__pdbx_phasing_MR.LL_gain_rotation
   _item_description.description  
;       The log-likelihood gain after rotation. Read, R.J. (2001). "Pushing
        the boundaries of molecular replacement with maximum likelihood."
        Acta Cryst. D57, 1373-1382
;

   #
   _item.name            "_pdbx_phasing_MR.LL_gain_rotation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_phasing_MR.LL_gain_rotation"
   #
save_
#
save__pdbx_phasing_MR.zscore_translation
   _item_description.description  
;       It is computed by comparing the LLG values from the translation
        search with LLG values for a set of random translations. The mean
        and the RMS deviation from the mean are computed from the random set,
        then the Z-score for a search peak is defined as its LLG minus
        the mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing
        the boundaries of molecular replacement with maximum likelihood."
        Acta Cryst. D57, 1373-1382
;

   #
   _item.name            "_pdbx_phasing_MR.zscore_translation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_phasing_MR.zscore_translation"
   #
save_
#
save__pdbx_phasing_MR.LL_gain_translation
   _item_description.description  
;       The log-likelihood gain after translation. Read, R.J. (2001). "Pushing
        the boundaries of molecular replacement with maximum likelihood."
         Acta Cryst. D57, 1373-1382
;

   #
   _item.name            "_pdbx_phasing_MR.LL_gain_translation"
   _item.category_id     pdbx_phasing_MR
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_phasing_MR.LL_gain_translation"
   #
save_
#
save__reflns_shell.pdbx_number_anomalous
   _item_description.description  
;       This item is a duplicate of _reflns_shell.number_unique_all,
        but only for the observed Friedel pairs.
;

   #
   _item.name            "_reflns_shell.pdbx_number_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns_shell.pdbx_number_anomalous"
   #
save_
#
save__reflns_shell.pdbx_Rrim_I_all_anomalous
   _item_description.description  
;       This item is the duplicate of _reflns_shell.pdbx_Rrim_I_all, but
        is limited to observed Friedel pairs.
;

   #
   _item.name            "_reflns_shell.pdbx_Rrim_I_all_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_reflns_shell.pdbx_Rrim_I_all_anomalous"
   _pdbx_item_range.minimum  0
   _pdbx_item_range.maximum  0.435
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns_shell.pdbx_Rrim_I_all_anomalous"
   #
save_
#
save__reflns_shell.pdbx_Rpim_I_all_anomalous
   _item_description.description  
;       This item serves the same purpose as
        _reflns_shell.pdbx_Rpim_I_all, but applies to observed Friedel pairs
        only.
;

   #
   _item.name            "_reflns_shell.pdbx_Rpim_I_all_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_reflns_shell.pdbx_Rpim_I_all_anomalous"
   _pdbx_item_range.minimum  0
   _pdbx_item_range.maximum  1.0
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns_shell.pdbx_Rpim_I_all_anomalous"
   #
save_
#
save__reflns_shell.pdbx_Rmerge_I_all_anomalous
   _item_description.description  
;       This item is the same as _reflns_shell.pdbx_Rmerge_I_all, but
        applies to observed Friedel pairs only.
;

   #
   _item.name            "_reflns_shell.pdbx_Rmerge_I_all_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns_shell.pdbx_Rmerge_I_all_anomalous"
   #
save_
#
save__reflns.pdbx_number_anomalous
   _item_description.description  
;       This item is the same as _reflns.number_obs, but applies to
        observed Friedel pairs only.
;

   #
   _item.name            "_reflns.pdbx_number_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns.pdbx_number_anomalous"
   #
save_
#
save__reflns.pdbx_Rrim_I_all_anomalous
   _item_description.description  
;       This item is the same as _reflns.pdbx_Rrim_I_all,
	but applies to the observed Friedel pairs only.
;

   #
   _item.name            "_reflns.pdbx_Rrim_I_all_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_reflns.pdbx_Rrim_I_all_anomalous"
   _pdbx_item_range.minimum  0
   _pdbx_item_range.maximum  0.435
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns.pdbx_Rrim_I_all_anomalous"
   #
save_
#
save__reflns.pdbx_Rpim_I_all_anomalous
   _item_description.description  
;       This item is the same as _reflns.pdbx_Rpim_I_all, but applies only
        to observed Friedel pairs.
;

   #
   _item.name            "_reflns.pdbx_Rpim_I_all_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_reflns.pdbx_Rpim_I_all_anomalous"
   _pdbx_item_range.minimum  0
   _pdbx_item_range.maximum  0.173
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns.pdbx_Rpim_I_all_anomalous"
   #
save_
#
save__reflns.pdbx_Rmerge_I_anomalous
   _item_description.description  
;       This item is the same as _reflns.pdbx_Rmerge_I, but applies only
        to observed Friedel pairs.
;

   #
   _item.name            "_reflns.pdbx_Rmerge_I_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_reflns.pdbx_Rmerge_I_anomalous"
   #
save_
#
save_pdbx_crystal_alignment
   _category.description     
;      Data in the PDBX_CRYSTAL_ALIGNMENT are produced by log files from
       programs during indexing
;

   _category.id              pdbx_crystal_alignment
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_crystal_alignment.crystal_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_crystal_alignment
   #
save_
#
save__pdbx_crystal_alignment.crystal_id
   _item_description.description  "       The identifer of the crystal."
   #
   _item.name            "_pdbx_crystal_alignment.crystal_id"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_crystal_alignment.oscillation_range
   _item_description.description  "       The actual oscillation angle (normally <1.0 degree)."
   #
   _item.name            "_pdbx_crystal_alignment.oscillation_range"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.oscillation_start
   _item_description.description  "       Starting oscillation angle (in degrees)  ."
   #
   _item.name            "_pdbx_crystal_alignment.oscillation_start"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.oscillation_end
   _item_description.description  "       Ending oscillation angle (in degrees) (default end = start + range)."
   #
   _item.name            "_pdbx_crystal_alignment.oscillation_end"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.xbeam
   _item_description.description  "       Distance (mm) from the edge of data to beam spot (in X direction)."
   #
   _item.name            "_pdbx_crystal_alignment.xbeam"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.xbeam_esd
   _item_description.description  "       The estimated deviation of xbeam (mm)."
   #
   _item.name            "_pdbx_crystal_alignment.xbeam_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.ybeam
   _item_description.description  "       Distance from (mm) the edge of data to beam spot (in Y direction)."
   #
   _item.name            "_pdbx_crystal_alignment.ybeam"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.ybeam_esd
   _item_description.description  "       The estimated deviation of ybeam (mm)."
   #
   _item.name            "_pdbx_crystal_alignment.ybeam_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.crysx_spindle
   _item_description.description  "       Crystal mis-orientation angle (in degree) on x axis (spindle)."
   #
   _item.name            "_pdbx_crystal_alignment.crysx_spindle"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.crysx_spindle_esd
   _item_description.description  "       The estimated deviation of orientation angle (in degree) on x axis."
   #
   _item.name            "_pdbx_crystal_alignment.crysx_spindle_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.crysy_vertical
   _item_description.description  "       Crystal mis-orientation angle (in degree) on y axis (vertical)."
   #
   _item.name            "_pdbx_crystal_alignment.crysy_vertical"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.crysy_vertical_esd
   _item_description.description  "       The estimated deviation of orientation angle (in degree) on y axis."
   #
   _item.name            "_pdbx_crystal_alignment.crysy_vertical_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.crysz_beam
   _item_description.description  "       Crystal mis-orientation angle (in degree) on z axis  (in beam)."
   #
   _item.name            "_pdbx_crystal_alignment.crysz_beam"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.crysz_beam_esd
   _item_description.description  "       The estimated deviation of orientation angle (in degree) on yzaxis."
   #
   _item.name            "_pdbx_crystal_alignment.crysz_beam_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.crystal_to_detector_distance
   _item_description.description  "       Distance (mm) from crystal to detector."
   #
   _item.name            "_pdbx_crystal_alignment.crystal_to_detector_distance"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.crystal_to_detector_distance_esd
   _item_description.description  "       The estimated deviation of distance (mm) from crystal to detector."
   #
   _item.name            "_pdbx_crystal_alignment.crystal_to_detector_distance_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_crystal_alignment.crossfire_x
   _item_description.description  
;       Angular spread (in degrees) of incident X-ray along the
        horizontal (x) direction. Default is 0.
;

   #
   _item.name            "_pdbx_crystal_alignment.crossfire_x"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_exptl_crystal.pdbx_mosaic_method"
   _item_related.function_code  associated_value
   #
save_
#
save__pdbx_crystal_alignment.crossfire_x_esd
   _item_description.description  
;       The estimated deviation of angular spread (in degrees) of
        incident X-ray along the horizontal (x) direction.
;

   #
   _item.name            "_pdbx_crystal_alignment.crossfire_x_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_pdbx_crystal_alignment.crossfire_x"
   _item_related.function_code  associated_esd
   #
save_
#
save__pdbx_crystal_alignment.crossfire_y
   _item_description.description  
;       Angular spread (in degrees) of incident X-ray along the
        vertical (y) direction. Default is 0.
;

   #
   _item.name            "_pdbx_crystal_alignment.crossfire_y"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_exptl_crystal.pdbx_mosaic_method"
   _item_related.function_code  associated_value
   #
save_
#
save__pdbx_crystal_alignment.crossfire_y_esd
   _item_description.description  
;       The estimated deviation of angular spread (in degrees) of
        incident X-ray along the vertical (y) direction.
;

   #
   _item.name            "_pdbx_crystal_alignment.crossfire_y_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_pdbx_crystal_alignment.crossfire_y"
   _item_related.function_code  associated_esd
   #
save_
#
save__pdbx_crystal_alignment.crossfire_xy
   _item_description.description  
;       Correlated xy component of the beam spread. This tends to be
        zero within error (in degrees^2).
;

   #
   _item.name            "_pdbx_crystal_alignment.crossfire_xy"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_exptl_crystal.pdbx_mosaic_method"
   _item_related.function_code  associated_value
   #
save_
#
save__pdbx_crystal_alignment.crossfire_xy_esd
   _item_description.description  
;       The estimated deviation of correlated xy component of the beam
        spread (in degrees^2).
;

   #
   _item.name            "_pdbx_crystal_alignment.crossfire_xy_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_related.related_name   "_pdbx_crystal_alignment.crossfire_xy"
   _item_related.function_code  associated_esd
   #
save_
#
save__pdbx_crystal_alignment.overall_beam_divergence
   _item_description.description  
;
    Isotropic distribution of photon angles from the source impacting on the
    crystal in degrees. Note this is typically a derived quantity, inferred
    from measuring the radial profile of the measured reflections, and it may
    be convolved with effects from the bandpass.
;

   #
   _item.name            "_pdbx_crystal_alignment.overall_beam_divergence"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
   _item_related.related_name   "_exptl_crystal.pdbx_mosaic_method"
   _item_related.function_code  associated_value
   #
save_
#
save__pdbx_crystal_alignment.overall_beam_divergence_esd
   _item_description.description  "    The uncertainty in the beam divergence estimate."
   #
   _item.name            "_pdbx_crystal_alignment.overall_beam_divergence_esd"
   _item.category_id     pdbx_crystal_alignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
   _item_related.related_name   "_pdbx_crystal_alignment.overall_beam_divergence"
   _item_related.function_code  associated_esd
   #
save_
#
save_pdbx_audit_revision_history
   _category.description     
;              Data items in the PDBX_AUDIT_REVISION_HISTORY category record
               the revision history for a data entry.
;

   _category.id              pdbx_audit_revision_history
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_audit_revision_history.ordinal"  
     "_pdbx_audit_revision_history.data_content_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    loop_
    _pdbx_audit_revision_history.ordinal
    _pdbx_audit_revision_history.data_content_type
    _pdbx_audit_revision_history.major_revision
    _pdbx_audit_revision_history.minor_revision
    _pdbx_audit_revision_history.revision_date
    _pdbx_audit_revision_history.internal_version
    _pdbx_audit_revision_history.internal_deposition_id
    _pdbx_audit_revision_history.internal_part_number
    _pdbx_audit_revision_history.part_number    
    1 'Structure model' 1 0 2017-03-01 4 D_123456789 ? ?
    2 'Structure model' 1 1 2017-03-08 6 D_123456789 ? ?
    3 'Half map'        1 0 2017-03-01 2 D_123456789 1 1
    4 'Half map'        1 0 2017-03-01 2 D_123456789 2 2
;

   #
   _pdbx_category_context.type         CHEM_COMP_INT
   _pdbx_category_context.category_id  pdbx_audit_revision_history
   #
save_
#
save__pdbx_audit_revision_history.ordinal
   _item_description.description  "              A unique identifier for the pdbx_audit_revision_history record."
   #
   _item.name            "_pdbx_audit_revision_history.ordinal"
   _item.category_id     pdbx_audit_revision_history
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_pdbx_audit_revision_history.ordinal"
   #
save_
#
save__pdbx_audit_revision_history.data_content_type
   _item_description.description  "              The type of file that the pdbx_audit_revision_history record refers to."
   #
   _item.name            "_pdbx_audit_revision_history.data_content_type"
   _item.category_id     pdbx_audit_revision_history
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Structure model"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Structure model"     "Coordinate model file"  
     "NMR restraints"      "NMR restraints file"  
     "NMR shifts"          "NMR chemical shifts file"  
     "Structure factors"   "Diffraction structure factors file"  
     "Chemical component"  "Chemical component definition file"  
     "Primary map"         "EM primary map"  
     Image                 "Image that represents primary map"  
     "Half map"            "EM half map"  
     "Additional map"      "EM map"  
     FSC                   "EM Fourier Shell Correlation data"  
     Mask                  "EM mask map"  
     "EM metadata"         "Data describing EM experimental data"  
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_pdbx_audit_revision_history.data_content_type"
   #
save_
#
save__pdbx_audit_revision_history.major_revision
   _item_description.description  "              The major version number of deposition release."
   #
   _item.name            "_pdbx_audit_revision_history.major_revision"
   _item.category_id     pdbx_audit_revision_history
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_related.related_name   "_pdbx_version.major_version"
   _item_related.function_code  replaces
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_pdbx_audit_revision_history.major_revision"
   #
save_
#
save__pdbx_audit_revision_history.minor_revision
   _item_description.description  "              The minor version number of deposition release."
   #
   _item.name            "_pdbx_audit_revision_history.minor_revision"
   _item.category_id     pdbx_audit_revision_history
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_related.related_name   "_pdbx_version.minor_version"
   _item_related.function_code  replaces
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_pdbx_audit_revision_history.minor_revision"
   #
save_
#
save__pdbx_audit_revision_history.revision_date
   _item_description.description  "              The release date of the revision"
   #
   _item.name            "_pdbx_audit_revision_history.revision_date"
   _item.category_id     pdbx_audit_revision_history
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  2017-03-08
   #
   _item_related.related_name   "_pdbx_version.revision_date"
   _item_related.function_code  replaces
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_pdbx_audit_revision_history.revision_date"
   #
save_
#
save__pdbx_audit_revision_history.internal_version
   _item_description.description  "              An internal version number corresponding to millestone file"
   #
   _item.name            "_pdbx_audit_revision_history.internal_version"
   _item.category_id     pdbx_audit_revision_history
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  13
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_audit_revision_history.internal_version"
   #
save_
#
save__pdbx_audit_revision_history.internal_deposition_id
   _item_description.description  "              The deposition id that corresponds to this millestone file"
   #
   _item.name            "_pdbx_audit_revision_history.internal_deposition_id"
   _item.category_id     pdbx_audit_revision_history
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  D_123456789
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_audit_revision_history.internal_deposition_id"
   #
save_
#
save__pdbx_audit_revision_history.internal_part_number
   _item_description.description  "              The internal part number of the content_type file correspondng to this milestone file"
   #
   _item.name            "_pdbx_audit_revision_history.internal_part_number"
   _item.category_id     pdbx_audit_revision_history
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_audit_revision_history.internal_part_number"
   #
save_
#
save__pdbx_audit_revision_history.part_number
   _item_description.description  "              The part number of the content_type file correspondng to this milestone file"
   #
   _item.name            "_pdbx_audit_revision_history.part_number"
   _item.category_id     pdbx_audit_revision_history
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _pdbx_item_context.type       EMDB_PUBLIC
   _pdbx_item_context.item_name  "_pdbx_audit_revision_history.part_number"
   #
save_
#
save_pdbx_audit_revision_group
   _category.description     
;              Data items in the PDBX_AUDIT_revision_group category
               report the content groups associated with a PDBX_AUDIT_REVISION_HISTORY
               record.
;

   _category.id              pdbx_audit_revision_group
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_audit_revision_group.ordinal"  
     "_pdbx_audit_revision_group.revision_ordinal"  
     "_pdbx_audit_revision_group.data_content_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    loop_
    _pdbx_audit_revision_group.ordinal
    _pdbx_audit_revision_group.revision_ordinal
    _pdbx_audit_revision_group.data_content_type
    _pdbx_audit_revision_group.group
    1 2 'Structure Model' citation
    2 3 'Structure Model' sample
;

   #
   _pdbx_category_context.type         CHEM_COMP_INT,EMDB_PUBLIC
   _pdbx_category_context.category_id  pdbx_audit_revision_group
   #
save_
#
save__pdbx_audit_revision_group.ordinal
   _item_description.description  "              A unique identifier for the pdbx_audit_revision_group record."
   #
   _item.name            "_pdbx_audit_revision_group.ordinal"
   _item.category_id     pdbx_audit_revision_group
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_audit_revision_group.revision_ordinal
   _item_description.description  "              A pointer to  _pdbx_audit_revision_history.ordinal"
   #
   _item.name            "_pdbx_audit_revision_group.revision_ordinal"
   _item.category_id     pdbx_audit_revision_group
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_linked.child_name   "_pdbx_audit_revision_group.revision_ordinal"
   _item_linked.parent_name  "_pdbx_audit_revision_history.ordinal"
   #
save_
#
save__pdbx_audit_revision_group.data_content_type
   _item_description.description  "              The type of file that the pdbx_audit_revision_history record refers to."
   #
   _item.name            "_pdbx_audit_revision_group.data_content_type"
   _item.category_id     pdbx_audit_revision_group
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Structure model"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Structure model"     "Coordinate model file"  
     "NMR restraints"      "NMR restraints file"  
     "NMR shifts"          "NMR chemical shifts file"  
     "Structure factors"   "Diffraction structure factors file"  
     "Chemical component"  "Chemical component definition file"  
     "Primary map"         "EM primary map"  
     Image                 "Image that represents primary map"  
     "Half map"            "EM half map"  
     "Additional map"      "EM map"  
     FSC                   "EM Fourier Shell Correlation data"  
     Mask                  "EM mask map"  
     "EM metadata"         "Data describing EM experimental data"  
   #
   _item_linked.child_name   "_pdbx_audit_revision_group.data_content_type"
   _item_linked.parent_name  "_pdbx_audit_revision_history.data_content_type"
   #
save_
#
save__pdbx_audit_revision_group.group
   _item_description.description  "              The collection of categories updated with this revision."
   #
   _item.name            "_pdbx_audit_revision_group.group"
   _item.category_id     pdbx_audit_revision_group
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  citation
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Advisory                      "Categories describing caveats and other validation outliers"  
     "Atomic model"                "Categories describing the model coordinates"  
     "Author supporting evidence"  "Categories supporting author provided experimental evidence"  
     "Data collection"             "Categories describing the data collection experiment and summary statistics"  
     "Data processing"             "Categories describing data processing"  
     "Database references"         "Categories describing citation and correspondences with related archives"  
     "Derived calculations"        "Categories describing secondary structurem linkages, binding sites and quaternary structure"  
     "Experimental data"           "Method-specific experimental data"  
     "Experimental preparation"    "Categories describing the experimental sample preparation"  
     "Non-polymer description"     "Categories describing non-polymer chemical description"  
     Other                         "Unclassified categories (legacy)"  
     "Polymer sequence"            "Categories describing the polymer sample sequences"  
     "Refinement description"      "Categories pertaining to the refinement of the model"  
     "Structure summary"           "Categories that describe the title, authorship and molecular description"  
     "Experimental summary"        "Categories that describe the title, authorship and molecular description"  
     "Source and taxonomy"         "Categories describing the sample source"  
     "Version format compliance"   "Categories to conform to the version of the mmCIF dictionary"  
   #
   _item_related.related_name   "_pdbx_version.revision_type"
   _item_related.function_code  replaces
   #
save_
#
save_pdbx_audit_revision_category
   _category.description     
;              Data items in the PDBX_AUDIT_REVISION_CATEGORY category
               report the data categories associated with a PDBX_AUDIT_REVISION_HISTORY record.
;

   _category.id              pdbx_audit_revision_category
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_audit_revision_category.ordinal"  
     "_pdbx_audit_revision_category.revision_ordinal"  
     "_pdbx_audit_revision_category.data_content_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    loop_
    _pdbx_audit_revision_category.ordinal
    _pdbx_audit_revision_category.revision_ordinal
    _pdbx_audit_revision_category.data_content_type
    _pdbx_audit_revision_category.category
    1 1 'Structure Model' 'audit_author'
    2 1 'Structure Model' 'citation'
    3 1 'Structure Model' 'citation_author'
    4 2 'Structure Model' 'citation'
;

   #
   _pdbx_category_context.type         CHEM_COMP_INT,EMDB_PUBLIC
   _pdbx_category_context.category_id  pdbx_audit_revision_category
   #
save_
#
save__pdbx_audit_revision_category.ordinal
   _item_description.description  "              A unique identifier for the pdbx_audit_revision_category record."
   #
   _item.name            "_pdbx_audit_revision_category.ordinal"
   _item.category_id     pdbx_audit_revision_category
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_audit_revision_category.revision_ordinal
   _item_description.description  "              A pointer to  _pdbx_audit_revision_history.ordinal"
   #
   _item.name            "_pdbx_audit_revision_category.revision_ordinal"
   _item.category_id     pdbx_audit_revision_category
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_linked.child_name   "_pdbx_audit_revision_category.revision_ordinal"
   _item_linked.parent_name  "_pdbx_audit_revision_history.ordinal"
   #
save_
#
save__pdbx_audit_revision_category.data_content_type
   _item_description.description  "              The type of file that the pdbx_audit_revision_history record refers to."
   #
   _item.name            "_pdbx_audit_revision_category.data_content_type"
   _item.category_id     pdbx_audit_revision_category
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Structure model"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Structure model"     "Coordinate model file"  
     "NMR restraints"      "NMR restraints file"  
     "NMR shifts"          "NMR chemical shifts file"  
     "Structure factors"   "Diffraction structure factors file"  
     "Chemical component"  "Chemical component definition file"  
     "Primary map"         "EM primary map"  
     Image                 "Image that represents primary map"  
     "Half map"            "EM half map"  
     "Additional map"      "EM map"  
     FSC                   "EM Fourier Shell Correlation data"  
     Mask                  "EM mask map"  
     "EM metadata"         "Data describing EM experimental data"  
   #
   _item_linked.child_name   "_pdbx_audit_revision_category.data_content_type"
   _item_linked.parent_name  "_pdbx_audit_revision_history.data_content_type"
   #
save_
#
save__pdbx_audit_revision_category.category
   _item_description.description  "              The category updated in the pdbx_audit_revision_category record."
   #
   _item.name            "_pdbx_audit_revision_category.category"
   _item.category_id     pdbx_audit_revision_category
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     audit_author  
     citation      
   #
save_
#
save_pdbx_audit_revision_details
   _category.description     
;              Data items in the PDBX_audit_revision_details category
               record descriptions of changes associated with
 	           PDBX_AUDIT_REVISION_HISTORY records.
;

   _category.id              pdbx_audit_revision_details
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_audit_revision_details.ordinal"  
     "_pdbx_audit_revision_details.revision_ordinal"  
     "_pdbx_audit_revision_details.data_content_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    loop_
    _pdbx_audit_revision_details.ordinal
    _pdbx_audit_revision_details.revision_ordinal
    _pdbx_audit_revision_details.data_content_type
    _pdbx_audit_revision_details.provider
    _pdbx_audit_revision_details.type
    _pdbx_audit_revision_details.description
    1 1 'Structure Model' repository 'Initial release'        ?
    2 7 'Structure Model' author     'Coordinate replacement' 'Remodeling of inhibitor'
;

   #
   _pdbx_category_context.type         CHEM_COMP_INT,EMDB_PUBLIC
   _pdbx_category_context.category_id  pdbx_audit_revision_details
   #
save_
#
save__pdbx_audit_revision_details.ordinal
   _item_description.description  "              A unique identifier for the pdbx_audit_revision_details record."
   #
   _item.name            "_pdbx_audit_revision_details.ordinal"
   _item.category_id     pdbx_audit_revision_details
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_audit_revision_details.revision_ordinal
   _item_description.description  "              A pointer to  _pdbx_audit_revision_history.ordinal"
   #
   _item.name            "_pdbx_audit_revision_details.revision_ordinal"
   _item.category_id     pdbx_audit_revision_details
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_linked.child_name   "_pdbx_audit_revision_details.revision_ordinal"
   _item_linked.parent_name  "_pdbx_audit_revision_history.ordinal"
   #
save_
#
save__pdbx_audit_revision_details.data_content_type
   _item_description.description  "              The type of file that the pdbx_audit_revision_history record refers to."
   #
   _item.name            "_pdbx_audit_revision_details.data_content_type"
   _item.category_id     pdbx_audit_revision_details
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Structure model"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Structure model"     "Coordinate model file"  
     "NMR restraints"      "NMR restraints file"  
     "NMR shifts"          "NMR chemical shifts file"  
     "Structure factors"   "Diffraction structure factors file"  
     "Chemical component"  "Chemical component definition file"  
     "Primary map"         "EM primary map"  
     Image                 "Image that represents primary map"  
     "Half map"            "EM half map"  
     "Additional map"      "EM map"  
     FSC                   "EM Fourier Shell Correlation data"  
     Mask                  "EM mask map"  
     "EM metadata"         "Data describing EM experimental data"  
   #
   _item_linked.child_name   "_pdbx_audit_revision_details.data_content_type"
   _item_linked.parent_name  "_pdbx_audit_revision_history.data_content_type"
   #
save_
#
save__pdbx_audit_revision_details.provider
   _item_description.description  "              The provider of the revision."
   #
   _item.name            "_pdbx_audit_revision_details.provider"
   _item.category_id     pdbx_audit_revision_details
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     repository  
     author      
   #
   _item_examples.case  repository
   #
save_
#
save__pdbx_audit_revision_details.type
   _item_description.description  "              A type classification of the revision"
   #
   _item.name            "_pdbx_audit_revision_details.type"
   _item.category_id     pdbx_audit_revision_details
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "Initial release"  
     "Coordinate replacement"  
     Obsolete  
     Remediation  
     "Data added"  
     "Data removed"  
     "Data updated"  
   #
   _item_examples.case  "Initial release"
   #
save_
#
save__pdbx_audit_revision_details.description
   _item_description.description  "              Additional details describing the revision."
   #
   _item.name            "_pdbx_audit_revision_details.description"
   _item.category_id     pdbx_audit_revision_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_related.related_name   "_pdbx_version.details"
   _item_related.function_code  replaces
   #
save_
#
save__pdbx_audit_revision_details.details
   _item_description.description  "              Further details describing the revision."
   #
   _item.name            "_pdbx_audit_revision_details.details"
   _item.category_id     pdbx_audit_revision_details
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_audit_revision_item
   _category.description     
;              Data items in the PDBX_AUDIT_REVISION_ITEM category
               report the data items associated with a PDBX_AUDIT_REVISION_HISTORY record.
;

   _category.id              pdbx_audit_revision_item
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_audit_revision_item.ordinal"  
     "_pdbx_audit_revision_item.revision_ordinal"  
     "_pdbx_audit_revision_item.data_content_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    loop_
    _pdbx_audit_revision_item.ordinal
    _pdbx_audit_revision_item.revision_ordinal
    _pdbx_audit_revision_item.data_content_type
    _pdbx_audit_revision_item.item
    1 1 'Structure model' '_atom_site.type_symbol'
;

   #
   _pdbx_category_context.type         CHEM_COMP_INT,EMDB_PUBLIC
   _pdbx_category_context.category_id  pdbx_audit_revision_item
   #
save_
#
save__pdbx_audit_revision_item.ordinal
   _item_description.description  "              A unique identifier for the pdbx_audit_revision_item record."
   #
   _item.name            "_pdbx_audit_revision_item.ordinal"
   _item.category_id     pdbx_audit_revision_item
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_audit_revision_item.revision_ordinal
   _item_description.description  "              A pointer to  _pdbx_audit_revision_history.ordinal"
   #
   _item.name            "_pdbx_audit_revision_item.revision_ordinal"
   _item.category_id     pdbx_audit_revision_item
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_linked.child_name   "_pdbx_audit_revision_item.revision_ordinal"
   _item_linked.parent_name  "_pdbx_audit_revision_history.ordinal"
   #
save_
#
save__pdbx_audit_revision_item.data_content_type
   _item_description.description  "              The type of file that the pdbx_audit_revision_history record refers to."
   #
   _item.name            "_pdbx_audit_revision_item.data_content_type"
   _item.category_id     pdbx_audit_revision_item
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Structure model"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Structure model"     "Coordinate model file"  
     "NMR restraints"      "NMR restraints file"  
     "NMR shifts"          "NMR chemical shifts file"  
     "Structure factors"   "Diffraction structure factors file"  
     "Chemical component"  "Chemical component definition file"  
     "Primary map"         "EM primary map"  
     Image                 "Image that represents primary map"  
     "Half map"            "EM half map"  
     "Additional map"      "EM map"  
     FSC                   "EM Fourier Shell Correlation data"  
     Mask                  "EM mask map"  
     "EM metadata"         "Data describing EM experimental data"  
   #
   _item_linked.child_name   "_pdbx_audit_revision_item.data_content_type"
   _item_linked.parent_name  "_pdbx_audit_revision_history.data_content_type"
   #
save_
#
save__pdbx_audit_revision_item.item
   _item_description.description  "              A high level explanation the author has provided for submitting a revision."
   #
   _item.name            "_pdbx_audit_revision_item.item"
   _item.category_id     pdbx_audit_revision_item
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  "_atom_site.type_symbol"
   #
save_
#
save_pdbx_supporting_exp_data_set
   _category.description     
;              Data items in the PDBX_SUPPORTING_EXP_DATA_SET category record
               to experimental data set dependencies for this entry.
;

   _category.id              pdbx_supporting_exp_data_set
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_supporting_exp_data_set.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
     database_group   
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
     _pdbx_supporting_exp_data_set.ordinal
     _pdbx_supporting_exp_data_set.data_content_type
     _pdbx_supporting_exp_data_set.data_version_major
     _pdbx_supporting_exp_data_set.data_version_minor
     _pdbx_supporting_exp_data_set.details
     1  'X-ray structure factor amplitudes'  1 2 ?
;

   #
save_
#
save__pdbx_supporting_exp_data_set.ordinal
   _item_description.description  
;        Ordinal identifier for each experimental data set.
;

   #
   _item.name            "_pdbx_supporting_exp_data_set.ordinal"
   _item.category_id     pdbx_supporting_exp_data_set
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_supporting_exp_data_set.data_content_type
   _item_description.description  
;        The type of the experimenatal data set.
;

   #
   _item.name            "_pdbx_supporting_exp_data_set.data_content_type"
   _item.category_id     pdbx_supporting_exp_data_set
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "X-ray structure factor amplitudes"  
     "NMR chemical shifts"  
     "NMR restraints"  
   #
save_
#
save__pdbx_supporting_exp_data_set.data_version_major
   _item_description.description  "        The major version on data of the experimental data content on which this entry depends."
   #
   _item.name            "_pdbx_supporting_exp_data_set.data_version_major"
   _item.category_id     pdbx_supporting_exp_data_set
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     2  
     1  
   #
save_
#
save__pdbx_supporting_exp_data_set.data_version_minor
   _item_description.description  "        The major version on data of the experimental data content on which this entry depends."
   #
   _item.name            "_pdbx_supporting_exp_data_set.data_version_minor"
   _item.category_id     pdbx_supporting_exp_data_set
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_supporting_exp_data_set.details
   _item_description.description  
;        Additional details describing the content of the supporting data set and its application to
         the current investigation.
;

   #
   _item.name            "_pdbx_supporting_exp_data_set.details"
   _item.category_id     pdbx_supporting_exp_data_set
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_database_doi
   _category.description     
;             Data items in the PDBX_DATABASE_DOI category record the
              DOI of this entry.
;

   _category.id              pdbx_database_doi
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_database_doi.db_name"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - pdbx_database_doi
;

   _category_examples.case    
;
loop_
_pdbx_database_doi.db_name
_pdbx_database_doi.db_DOI
PDB 10.2210/pdb6YOX/pdb
;

   #
save_
#
save__pdbx_database_doi.db_name
   _item_description.description  "              An abbreviation that identifies the database."
   #
   _item.name            "_pdbx_database_doi.db_name"
   _item.category_id     pdbx_database_doi
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     EMDB  "Electron Microscopy Data Bank"  
     PDB   "Protein Data Bank"  
     BMRB  "Biological Magnetic Reference Data Bank"  
   #
   _item_linked.child_name   "_pdbx_database_doi.db_name"
   _item_linked.parent_name  "_database_2.database_id"
   #
save_
#
save__pdbx_database_doi.db_DOI
   _item_description.description  "              The DOI for the entry in the associated database."
   #
   _item.name            "_pdbx_database_doi.db_DOI"
   _item.category_id     pdbx_database_doi
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_examples.case  10.2210/pdb6YOX/pdb
   #
save_
#
save_pdbx_audit_conform
   _category.description     
;              Data items in the PDBX_AUDIT_CONFORM category describe the
               dictionary versions against which the data names appearing in
               the current data block are conformant.
;

   _category.id              pdbx_audit_conform
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_audit_conform.dict_name"  
     "_pdbx_audit_conform.dict_version"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - Data file conforming to the current PDBx/mmCIF dictionary.
;

   _category_examples.case    
;
_pdbx_audit_conform.dict_name     mmcif_pdbx.dic
_pdbx_audit_conform.dict_version  5.339
_pdbx_audit_conform.dict_location https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic
;

   #
save_
#
save__pdbx_audit_conform.dict_location
   _item_description.description  
;              A file name or uniform resource locator (URL) for the
               dictionary to which the current data block conforms.
;

   #
   _item.name            "_pdbx_audit_conform.dict_location"
   _item.category_id     pdbx_audit_conform
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_audit_conform.dict_name
   _item_description.description  "              The dictionary name defining data names used in this file."
   #
   _item.name            "_pdbx_audit_conform.dict_name"
   _item.category_id     pdbx_audit_conform
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_audit_conform.dict_version
   _item_description.description  
;              The version number of the dictionary to which the current
               data block conforms.
;

   #
   _item.name            "_pdbx_audit_conform.dict_version"
   _item.category_id     pdbx_audit_conform
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__exptl_crystal_grow.temp
   _item_description.description  
;              The temperature in kelvins at which the crystal was grown.
               If more than one temperature was employed during the
               crystallization process, the final temperature should be noted
               here and the protocol  involving multiple temperatures should be
               described in _exptl_crystal_grow.details.
;

   #
   _item.name            "_exptl_crystal_grow.temp"
   _item.category_id     exptl_crystal_grow
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_exptl_crystal_grow.temp"
   _pdbx_item.mandatory_code  yes
   #
   _item_range.maximum  350.0
   _item_range.minimum  150.0
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_exptl_crystal_grow.temp"  277  277  
     "_exptl_crystal_grow.temp"  277  316  
     "_exptl_crystal_grow.temp"  316  316  
   #
   _item_related.related_name   "_exptl_crystal_grow.temp_esd"
   _item_related.function_code  associated_esd
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  kelvins
   #
save_
#
save__refine_ls_shell.R_factor_R_free
   _item_description.description  
;              Residual factor R for reflections that satisfy the resolution
               limits established by _refine_ls_shell.d_res_high and
               _refine_ls_shell.d_res_low and the observation limit
               established by _reflns.observed_criterion, and that were
               used as the test reflections (i.e. were excluded from the
               refinement) when the refinement included the calculation
               of a 'free' R factor. Details of how reflections were assigned
               to the working and test sets are given in _reflns.R_free_details.

                   sum|F~obs~ - F~calc~|
               R = ---------------------
                        sum|F~obs~|

               F~obs~  = the observed structure-factor amplitudes
               F~calc~ = the calculated structure-factor amplitudes

               sum is taken over the specified reflections
;

   #
   _item.name            "_refine_ls_shell.R_factor_R_free"
   _item.category_id     refine_ls_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     10.0  0.0  
      0.0  0.0  
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_refine_ls_shell.wR_factor_R_free"       alternate         
     "_refine_ls_shell.R_factor_R_free_error"  associated_error  
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_refine_ls_shell.R_factor_R_free"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_refine_ls_shell.R_factor_R_free"
   _pdbx_item_description.description  "Within the indicated shell,  the number of reflections that satisfy both resolution limits and observation criterion, but not used throughout  structural solution and refinement. i.e. the data pre-allocated for cross-validation R-free calculation"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_refine_ls_shell.R_factor_R_free"   0.1   0.1  
     "_refine_ls_shell.R_factor_R_free"   0.1  0.45  
     "_refine_ls_shell.R_factor_R_free"  0.45  0.45  
     "_refine_ls_shell.R_factor_R_free"     0     0  
     "_refine_ls_shell.R_factor_R_free"     0     1  
     "_refine_ls_shell.R_factor_R_free"     1     1  
   #
save_
#
save__reflns_shell.percent_possible_all
   _item_description.description  
;              The percentage of geometrically possible reflections represented
               by all reflections measured for this shell.
;

   #
   _item.name            "_reflns_shell.percent_possible_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_percent_possible_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   _pdbx_item_description.name         "_reflns_shell.percent_possible_all"
   _pdbx_item_description.description  "Percentage of possible reflections collected in this resolution shell"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.percent_possible_all"   20   20  
     "_reflns_shell.percent_possible_all"   20  100  
     "_reflns_shell.percent_possible_all"  100  100  
   #
save_
#
save__reflns_shell.Rmerge_I_all
   _item_description.description  
;              The value of Rmerge(I) for all reflections in a given shell.

                           sum~i~(sum~j~|I~j~ - <I>|)
               Rmerge(I) = --------------------------
                               sum~i~(sum~j~<I>)

               I~j~ = the intensity of the jth observation of reflection i
               <I>  = the mean of the intensities of all observations of
                      reflection i

               sum~i~ is taken over all reflections
               sum~j~ is taken over all observations of each reflection
;

   #
   _item.name            "_reflns_shell.Rmerge_I_all"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_Rmerge_I_all"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
save_
#
save__reflns_shell.Rmerge_I_obs
   _item_description.description  
;              The value of Rmerge(I) for reflections classified as 'observed'
               (see _reflns.observed_criterion) in a given shell.

                           sum~i~(sum~j~|I~j~ - <I>|)
               Rmerge(I) = --------------------------
                               sum~i~(sum~j~<I>)

               I~j~ = the intensity of the jth observation of reflection i
               <I>  = the mean of the intensities of all observations of
                      reflection i

               sum~i~ is taken over all reflections
               sum~j~ is taken over all observations of each reflection
;

   #
   _item.name            "_reflns_shell.Rmerge_I_obs"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_reflns_shell_Rmerge_I_obs"
   _item_aliases.dictionary  cif_core.dic
   _item_aliases.version     2.0.1
   #
   _item_range.maximum  10.0
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_reflns_shell.Rmerge_I_obs"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_reflns_shell.Rmerge_I_obs"
   _pdbx_item_description.description  "For this resolution shell, provide the Rmerge of data collection as a decimal number"
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.Rmerge_I_obs"  0.01  0.01  
     "_reflns_shell.Rmerge_I_obs"  0.01   1.8  
     "_reflns_shell.Rmerge_I_obs"   1.8   1.8  
   #
save_
#
save__reflns.pdbx_Rmerge_I_obs
   _item_description.description  
;     The R value for merging intensities satisfying the observed
      criteria in this data set.
;

   #
   _item.name            "_reflns.pdbx_Rmerge_I_obs"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _pdbx_item.name            "_reflns.pdbx_Rmerge_I_obs"
   _pdbx_item.mandatory_code  no
   #
   _pdbx_item_description.name         "_reflns.pdbx_Rmerge_I_obs"
   _pdbx_item_description.description  "Provide the Rmerge of data collection as a decimal number.  This is sometimes referred to the linear R-factor"
   #
   _item_aliases.alias_name  "_reflns.ndb_Rmerge_I_obs"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.pdbx_Rmerge_I_obs"  0.01  0.01  
     "_reflns.pdbx_Rmerge_I_obs"  0.01   0.2  
     "_reflns.pdbx_Rmerge_I_obs"   0.2   0.2  
   #
   _item_range.minimum  0.0
   _item_range.maximum  10.0
   #
save_
#
save__reflns.pdbx_Rmerge_I_all
   _item_description.description  "     The R value for merging all intensities in this data set."
   #
   _item.name            "_reflns.pdbx_Rmerge_I_all"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__reflns.pdbx_Rsym_value
   _item_description.description  "              The R sym value as a decimal number."
   #
   _item.name            "_reflns.pdbx_Rsym_value"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_examples.case  0.02
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_reflns.ndb_Rsym_value"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
   _pdbx_item.name            "_reflns.pdbx_Rsym_value"
   _pdbx_item.mandatory_code  no
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns.pdbx_Rsym_value"  0.01  0.01  
     "_reflns.pdbx_Rsym_value"  0.01   0.2  
     "_reflns.pdbx_Rsym_value"   0.2   0.2  
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__reflns_shell.pdbx_Rsym_value
   _item_description.description  "              R sym value in percent."
   #
   _item.name            "_reflns_shell.pdbx_Rsym_value"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_reflns_shell.pdbx_Rsym_value"  0.01  0.01  
     "_reflns_shell.pdbx_Rsym_value"  0.01   1.8  
     "_reflns_shell.pdbx_Rsym_value"   1.8   1.8  
   #
   _item_aliases.alias_name  "_reflns_shell.ndb_Rsym_value"
   _item_aliases.dictionary  cif_rcsb.dic
   _item_aliases.version     1.1
   #
save_
#
save__diffrn.pdbx_serial_crystal_experiment
   _item_description.description  "        Y/N if using serial crystallography experiment in which multiple crystals contribute to each diffraction frame in the experiment."
   #
   _item.name            "_diffrn.pdbx_serial_crystal_experiment"
   _item.category_id     diffrn
   _item.mandatory_code  no
   #
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Y  
     N  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_diffrn.pdbx_serial_crystal_experiment"  N  .  
     "_diffrn.pdbx_serial_crystal_experiment"  Y  .  
   #
save_
#
save_pdbx_serial_crystallography_measurement
   _category.description     
;              Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_MEASUREMENT category record
               details the beam that is impinging on the sample
;

   _category.id              pdbx_serial_crystallography_measurement
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_serial_crystallography_measurement.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     xfel_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    _pdbx_serial_crystallography_measurement.diffrn_id                1
    _pdbx_serial_crystallography_measurement.pulse_duration           45
    _pdbx_serial_crystallography_measurement.photons_per_pulse        0.17
    _pdbx_serial_crystallography_measurement.focal_spot_size          1.8
    _pdbx_serial_crystallography_measurement.collection_time_total   16.95
;

   #
save_
#
save__pdbx_serial_crystallography_measurement.diffrn_id
   _item_description.description  
;              The data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_pdbx_serial_crystallography_measurement.diffrn_id"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_serial_crystallography_measurement.diffrn_id"
   _item_linked.parent_name  "_diffrn.id"
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_serial_crystallography_measurement.pulse_energy
   _item_description.description  "              The energy/pulse of the X-ray pulse impacting the sample measured in microjoules."
   #
   _item.name            "_pdbx_serial_crystallography_measurement.pulse_energy"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  microjoules
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_measurement.pulse_duration
   _item_description.description  
;              The average duration (femtoseconds)
	       of the pulse energy measured at the sample.
;

   #
   _item.name            "_pdbx_serial_crystallography_measurement.pulse_duration"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  femtoseconds
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_measurement.xfel_pulse_repetition_rate
   _item_description.description  "              For FEL experiments, the pulse repetition rate measured in cycles per seconds."
   #
   _item.name            "_pdbx_serial_crystallography_measurement.xfel_pulse_repetition_rate"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  hertz
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_measurement.pulse_photon_energy
   _item_description.description  "             The photon energy of the X-ray pulse measured in KeV."
   #
   _item.name            "_pdbx_serial_crystallography_measurement.pulse_photon_energy"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kiloelectron_volts
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_measurement.photons_per_pulse
   _item_description.description  "              The photons per pulse measured in  (tera photons (10^(12)^)/pulse units)."
   #
   _item.name            "_pdbx_serial_crystallography_measurement.photons_per_pulse"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  teraphotons_per_pulse
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_measurement.source_size
   _item_description.description  "              The dimension of the source beam measured at the source (micrometres squared)."
   #
   _item.name            "_pdbx_serial_crystallography_measurement.source_size"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  micrometres_squared
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_measurement.source_distance
   _item_description.description  "              The distance from source to the sample along the optical axis (metres)."
   #
   _item.name            "_pdbx_serial_crystallography_measurement.source_distance"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  metres
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_measurement.focal_spot_size
   _item_description.description  
;           The focal spot size of the beam
            impinging on the sample (micrometres squared).
;

   #
   _item.name            "_pdbx_serial_crystallography_measurement.focal_spot_size"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  micrometres_squared
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_measurement.collimation
   _item_description.description  "              The collimation or type of focusing optics applied to the radiation."
   #
   _item.name            "_pdbx_serial_crystallography_measurement.collimation"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Kirkpatrick-Baez mirrors"  
     "Beryllium compound refractive lenses"  
     "Fresnel zone plates"  
   #
save_
#
save__pdbx_serial_crystallography_measurement.collection_time_total
   _item_description.description  "           The total number of hours required to measure this data set."
   #
   _item.name            "_pdbx_serial_crystallography_measurement.collection_time_total"
   _item.category_id     pdbx_serial_crystallography_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  hours
   #
   _item_examples.case  120.0
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save_pdbx_serial_crystallography_sample_delivery
   _category.description     
;              Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY category
               record general details about the sample delivery
;

   _category.id              pdbx_serial_crystallography_sample_delivery
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_serial_crystallography_sample_delivery.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     xfel_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    _pdbx_serial_crystallography_sample_delivery.diffrn_id   1
    _pdbx_serial_crystallography_sample_delivery.description 'LCP injector'
;

   #
save_
#
save__pdbx_serial_crystallography_sample_delivery.diffrn_id
   _item_description.description  
;              The data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery.diffrn_id"
   _item.category_id     pdbx_serial_crystallography_sample_delivery
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_serial_crystallography_sample_delivery.diffrn_id"
   _item_linked.parent_name  "_diffrn.id"
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery.description
   _item_description.description  
;              The description of the mechanism by which the specimen in placed in the path
               of the source.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery.description"
   _item.category_id     pdbx_serial_crystallography_sample_delivery
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "fixed target"  
     electrospin  
     MESH  
     CoMESH  
     "gas dynamic virtual nozzle"  
     "LCP injector"  
     "addressable microarray"  
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery.method
   _item_description.description  
;              The description of the mechanism by which the specimen in placed in the path
               of the source.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery.method"
   _item.category_id     pdbx_serial_crystallography_sample_delivery
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     "fixed target"  
     injection  
   #
save_
#
save_pdbx_serial_crystallography_sample_delivery_injection
   _category.description     
;              Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_INJECTION
               category record details about sample delivery by injection
;

   _category.id              pdbx_serial_crystallography_sample_delivery_injection
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_serial_crystallography_sample_delivery_injection.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     xfel_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    _pdbx_serial_crystallography_sample_delivery_injection.diffrn_id               1
    _pdbx_serial_crystallography_sample_delivery_injection.description             'microextrusion injector'
    _pdbx_serial_crystallography_sample_delivery_injection.injector_diameter       50
    _pdbx_serial_crystallography_sample_delivery_injection.flow_rate               0.22
    _pdbx_serial_crystallography_sample_delivery_injection.carrier_solvent         'liquid'
;

   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.diffrn_id
   _item_description.description  
;              The data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.diffrn_id"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_serial_crystallography_sample_delivery_injection.diffrn_id"
   _item_linked.parent_name  "_diffrn.id"
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.description
   _item_description.description  
;              For continuous sample flow experiments, a description of the injector used
               to move the sample into the beam.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.description"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "microextrusion injector"
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.injector_diameter
   _item_description.description  
;              For continuous sample flow experiments, the diameter of the
               injector in micrometres.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.injector_diameter"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  micrometres
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.injector_temperature
   _item_description.description  
;              For continuous sample flow experiments, the temperature in
               Kelvins of the speciman injected. This may be different from
               the temperature of the sample.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.injector_temperature"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  kelvins
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     370.0  100.0  
     370.0  370.0  
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.injector_pressure
   _item_description.description  
;              For continuous sample flow experiments, the mean pressure
               in kilopascals at which the sample is injected into the beam.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.injector_pressure"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  kilopascals
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.flow_rate
   _item_description.description  
;              For continuous sample flow experiments, the flow rate of
               solution being injected  measured in ul/min.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.flow_rate"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  microliters_per_min
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.carrier_solvent
   _item_description.description  
;              For continuous sample flow experiments, the carrier buffer used
               to move the sample into the beam. Should include protein
               concentration.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.carrier_solvent"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     LCP     
     grease  
     liquid  
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.crystal_concentration
   _item_description.description  
;              For continuous sample flow experiments, the concentration of
               crystals in the solution being injected.

               The concentration is measured in million crystals/ml.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.crystal_concentration"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.preparation
   _item_description.description  "              Details of crystal growth and preparation of the crystals"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.preparation"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Crystals transfered to carrier solvent at room temperature"
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.power_by
   _item_description.description  "              Sample deliver driving force, e.g. Gas, Electronic Potential"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.power_by"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     syringe  
     gas  
     "electronic potential"  
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.injector_nozzle
   _item_description.description  "              The type of nozzle to deliver and focus sample jet"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.injector_nozzle"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     gas   
     GDVN  
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.jet_diameter
   _item_description.description  "              Diameter in micrometres of jet stream of sample delivery"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.jet_diameter"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  micrometres
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_injection.filter_size
   _item_description.description  "              The size of filter in micrometres in filtering crystals"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_injection.filter_size"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_injection
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  micrometres
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save_pdbx_serial_crystallography_sample_delivery_fixed_target
   _category.description     
;              Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_FIXED_TARGET
               category record details about sample delivery using a fixed taget.
;

   _category.id              pdbx_serial_crystallography_sample_delivery_fixed_target
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_serial_crystallography_sample_delivery_fixed_target.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     xfel_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    _pdbx_serial_crystallography_sample_delivery_fixed_target.diffrn_id          1
    _pdbx_serial_crystallography_sample_delivery_fixed_target.sample_holding     mesh
    _pdbx_serial_crystallography_sample_delivery_fixed_target.support_base       goniometer
    _pdbx_serial_crystallography_sample_delivery_fixed_target.crystals_per_unit  7
;

   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.diffrn_id
   _item_description.description  
;              The data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.diffrn_id"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_serial_crystallography_sample_delivery_fixed_target.diffrn_id"
   _item_linked.parent_name  "_diffrn.id"
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.description
   _item_description.description  "              For a fixed target sample, a description of sample preparation"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.description"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.sample_holding
   _item_description.description  "              For a fixed target sample, mechanism to hold sample in the beam"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.sample_holding"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     mesh  
     loop  
     grid  
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.support_base
   _item_description.description  "              Type of base holding the support"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.support_base"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  goniometer
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.sample_unit_size
   _item_description.description  
;              Size of pore in grid supporting sample. Diameter or length in micrometres,
               e.g. pore diameter
;

   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.sample_unit_size"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  micrometres
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.crystals_per_unit
   _item_description.description  "              The number of crystals per dropplet or pore in fixed target"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.crystals_per_unit"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.sample_solvent
   _item_description.description  "              The sample solution content and concentration"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.sample_solvent"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.sample_dehydration_prevention
   _item_description.description  "              Method to prevent dehydration of sample"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.sample_dehydration_prevention"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     seal  
     "humidifed gas"  
     "flash freezing"  
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.motion_control
   _item_description.description  "              Device used to control movement of the fixed sample"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.motion_control"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  DMC-4080
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.velocity_horizontal
   _item_description.description  "              Velocity of sample horizontally relative to a perpendicular beam in millimetres/second"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.velocity_horizontal"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.velocity_vertical
   _item_description.description  "              Velocity of sample vertically relative to a perpendicular beam in millimetres/second"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.velocity_vertical"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__pdbx_serial_crystallography_sample_delivery_fixed_target.details
   _item_description.description  "              Any details pertinent to the fixed sample target"
   #
   _item.name            "_pdbx_serial_crystallography_sample_delivery_fixed_target.details"
   _item.category_id     pdbx_serial_crystallography_sample_delivery_fixed_target
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__diffrn_detector.pdbx_frequency
   _item_description.description  "              The operating frequency of the detector (Hz) used in data collection."
   #
   _item.name            "_diffrn_detector.pdbx_frequency"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save_pdbx_serial_crystallography_data_reduction
   _category.description     
;              Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_DATA_REDUCTION category record
               details about data processing that are unique to XFEL experiments.
               These will compliment data recorded in category pdbx_diffrn_merge_stat.
;

   _category.id              pdbx_serial_crystallography_data_reduction
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_serial_crystallography_data_reduction.diffrn_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     xfel_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    _pdbx_serial_crystallography_data_reduction.diffrn_id           1
    _pdbx_serial_crystallography_data_reduction.frames_total        7324430
    _pdbx_serial_crystallography_data_reduction.crystal_hits         1797503
    _pdbx_serial_crystallography_data_reduction.frames_indexed      578620
;

   #
save_
#
save__pdbx_serial_crystallography_data_reduction.diffrn_id
   _item_description.description  
;              The data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.diffrn_id"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_serial_crystallography_data_reduction.diffrn_id"
   _item_linked.parent_name  "_diffrn.id"
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.frames_total
   _item_description.description  
;           The total number of data frames collected for this
            data set.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.frames_total"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
      20  
     100  
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.xfel_pulse_events
   _item_description.description  "           For FEL experiments, the number of pulse events in the dataset."
   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.xfel_pulse_events"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.frame_hits
   _item_description.description  
;           For experiments in which samples are provided in a
            continuous stream, the total number of data frames collected
            in which the sample was hit.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.frame_hits"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1200  
     5750  
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.crystal_hits
   _item_description.description  
;           For experiments in which samples are provided in a
            continuous stream, the total number of frames collected
            in which the crystal was hit.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.crystal_hits"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1200  
     5750  
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.droplet_hits
   _item_description.description  
;           For experiments in which samples are provided in a
            continuous stream, the total number of frames collected
            in which a droplet was hit.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.droplet_hits"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1200  
     5750  
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.frames_failed_index
   _item_description.description  
;           For experiments in which samples are provided in a
            continuous stream, the total number of data frames collected
            that contained a "hit" but failed to index.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.frames_failed_index"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1200  
     5750  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     0  0  
     .  0  
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.frames_indexed
   _item_description.description  
;           For experiments in which samples are provided in a
            continuous stream, the total number of data frames collected
            that were indexed.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.frames_indexed"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1200  
     5750  
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.lattices_indexed
   _item_description.description  
;           For experiments in which samples are provided in a
            continuous stream, the total number of lattices indexed.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.lattices_indexed"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1200  
     5750  
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.xfel_run_numbers
   _item_description.description  
;              For FEL experiments, in which data collection was performed
	       in batches, indicates which subset of the data collected
               were used in producing this dataset.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.xfel_run_numbers"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_serial_crystallography_data_reduction.lattices_merged
   _item_description.description  
;           For experiments in which samples are provided in a
            continuous stream, the total number of crystal lattices
            that were merged in the final dataset.  Can be
            less than frames_indexed depending on filtering during merging or
	    can be more than frames_indexed if there are multiple lattices.
	    per frame.
;

   #
   _item.name            "_pdbx_serial_crystallography_data_reduction.lattices_merged"
   _item.category_id     pdbx_serial_crystallography_data_reduction
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1200  
     5750  
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__cell.pdbx_esd_method
   _item_description.description  "              How the estimated standard deviation was determined."
   #
   _item.name            "_cell.pdbx_esd_method"
   _item.category_id     cell
   _item.mandatory_code  no
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_cell.angle_alpha_esd"  associated_value  
     "_cell.angle_beta_esd"   associated_value  
     "_cell.angle_gamma_esd"  associated_value  
     "_cell.length_a_esd"     associated_value  
     "_cell.length_b_esd"     associated_value  
     "_cell.length_c_esd"     associated_value  
   #
   _item_sub_category.id  cell_angle_esd
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "single crystal"  "ESD for a single crystal"  
     window            "ESD from measuring the unit cell using a moving window across many frames"  
     "scan varying"    "Error using a scan varying restraint across the crystal as a whole"  
     propagated        "Propagated error from several crystals"  
     population        "Standard deviation from a population of many crystals, for example from serial crystallography"  
     refined           "Errors are derived from a refined fit of the cell parameters to the data and represent the precision of that fit"  
   #
save_
#
save__reflns.pdbx_CC_split_method
   _item_description.description  
;             Method for selecting half datasets used in computing Rsplit,
              CC1/2 and CCstar.

              The following enumerated values are used:

              by_observation: unmerged reflection intensities are randomly
              divided into two half-sets of nearly equal size. As recommended
	      in Karplus PA, Diederichs K. Linking crystallographic model and
	      data quality. Science. 2012;336(6084):1030-1033.

              by_lattice: often used in serial crystallography, crystals are
	      pre-sorted into two half datasets of nearly equal size (such as
	      by odd vs. even crystal number).
;

   #
   _item.name            "_reflns.pdbx_CC_split_method"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     by_observation  "Karplus and Diederichs method"  
     by_lattice      "Lattice pre-sort method"  
   #
save_
#
save_pdbx_audit_support
   _category.description     
;              Data items in the PDBX_AUDIT_SUPPORT category record details about
               funding support for the entry.
;

   _category.id              pdbx_audit_support
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_audit_support.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     audit_group      
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
     _pdbx_audit_support.ordinal
     _pdbx_audit_support.funding_organization
     _pdbx_audit_support.grant_number
     _pdbx_audit_support.country
     1  'National Institutes of Health/National Institute of General Medical Sciences' '1R01GM072999-01' 'United States'
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  pdbx_audit_support
   #
save_
#
save__pdbx_audit_support.funding_organization
   _item_description.description  
;              The name of the organization providing funding support for the
               entry.
;

   #
   _item.name            "_pdbx_audit_support.funding_organization"
   _item.category_id     pdbx_audit_support
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_pdbx_audit_support.funding_organization"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "National Institutes of Health"  
     "Wellcome Trust"  
     "National Institutes of Health/National Institute of General Medical Sciences"  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_audit_support.funding_organization"  "Aarhus University Research Foundation"                                                                                    Denmark  
     "_pdbx_audit_support.funding_organization"  "Academia Sinica (Taiwan)"                                                                                                 Taiwan  
     "_pdbx_audit_support.funding_organization"  "Academy of Finland"                                                                                                       Finland  
     "_pdbx_audit_support.funding_organization"  "Accelerated Early staGe drug dIScovery (AEGIS)"                                                                           "European Union"  
     "_pdbx_audit_support.funding_organization"  "Adaptimmune Ltd"                                                                                                          "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "The French Muscular Dystrophy Telethon (AFM-Telethon)"                                                                    France  
     "_pdbx_audit_support.funding_organization"  "Agencia Estatal de Investigacion (AEI)"                                                                                   Spain  
     "_pdbx_audit_support.funding_organization"  "Agencia Nacional de Investigacion e Innovacion (ANII)"                                                                    Uruguay  
     "_pdbx_audit_support.funding_organization"  "Agencia Nacional de Promocion Cientifica y Tecnologica (FONCYT)"                                                          Argentina  
     "_pdbx_audit_support.funding_organization"  "Agence Nationale de la Recherche (ANR)"                                                                                   France  
     "_pdbx_audit_support.funding_organization"  "Agence Nationale de Recherches Sur le Sida et les Hepatites Virales (ANRS)"                                               France  
     "_pdbx_audit_support.funding_organization"  "Ake Wiberg Foundation"                                                                                                    "European Union"  
     "_pdbx_audit_support.funding_organization"  "Alexander von Humboldt Foundation"                                                                                        Germany  
     "_pdbx_audit_support.funding_organization"  "Aligning Science Across Parkinsons (ASAP)"                                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "Almirall, LLC"                                                                                                            "United States"  
     "_pdbx_audit_support.funding_organization"  "Alexs Lemonade Stand Foundation for Cancer"                                                                               "United States"  
     "_pdbx_audit_support.funding_organization"  "Alzheimer Forschung Initiative e.V."                                                                                      Germany  
     "_pdbx_audit_support.funding_organization"  "Alzheimers Drug Discovery Foundation (ADDF)"                                                                              "United States"  
     "_pdbx_audit_support.funding_organization"  "Alzheimers Research UK (ARUK)"                                                                                            "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "American Cancer Society"                                                                                                  "United States"  
     "_pdbx_audit_support.funding_organization"  "American Diabetes Association"                                                                                            "United States"  
     "_pdbx_audit_support.funding_organization"  "American Epilepsy Society"                                                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "American Heart Association"                                                                                               "United States"  
     "_pdbx_audit_support.funding_organization"  "Amyloidosis Foundation"                                                                                                   "United States"  
     "_pdbx_audit_support.funding_organization"  "Aprea Therapeutics AB"                                                                                                    Sweden  
     "_pdbx_audit_support.funding_organization"  ATIP-Avenir                                                                                                                France  
     "_pdbx_audit_support.funding_organization"  "Australian Research Council (ARC)"                                                                                        Australia  
     "_pdbx_audit_support.funding_organization"  "Australian Science and Industry Endowment Fund (SIEF)"                                                                    Australia  
     "_pdbx_audit_support.funding_organization"  "Austrian Research Promotion Agency"                                                                                       Austria  
     "_pdbx_audit_support.funding_organization"  "Austrian Science Fund"                                                                                                    Austria  
     "_pdbx_audit_support.funding_organization"  "Autonomous Community of Madrid"                                                                                           Spain  
     "_pdbx_audit_support.funding_organization"  Baden-Wuerttemberg-Stiftung                                                                                                Germany  
     "_pdbx_audit_support.funding_organization"  "Banting Postdoctoral Fellowships"                                                                                         Canada  
     "_pdbx_audit_support.funding_organization"  "Bavarian State Ministry for Education, Culture, Science and Arts"                                                         Germany  
     "_pdbx_audit_support.funding_organization"  "Becton-Dickinson and Company"                                                                                             "United States"  
     "_pdbx_audit_support.funding_organization"  "Belgian Foundation against Cancer"                                                                                        Netherlands  
     "_pdbx_audit_support.funding_organization"  "Belarusian Republican Foundation for Fundamental Research"                                                                Belarus  
     "_pdbx_audit_support.funding_organization"  "BigC Cancer Charity"                                                                                                      "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Bill & Melinda Gates Foundation"                                                                                          "United States"  
     "_pdbx_audit_support.funding_organization"  "Biotechnology and Biological Sciences Research Council (BBSRC)"                                                           "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Birkbeck College"                                                                                                         "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  Bloodwise                                                                                                                  "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Board of Research in Nuclear Sciences (BRNS)"                                                                             India  
     "_pdbx_audit_support.funding_organization"  "Boehringer Ingelheim Fonds (BIF)"                                                                                         Germany  
     "_pdbx_audit_support.funding_organization"  "Breast Cancer Now"                                                                                                        "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Brain & Behavior Research Foundation"                                                                                     "United States"  
     "_pdbx_audit_support.funding_organization"  "Branco Weiss Fellowship - Society in Science"                                                                             Switzerland  
     "_pdbx_audit_support.funding_organization"  "Brazilian National Council for Scientific and Technological Development (CNPq)"                                           Brazil  
     "_pdbx_audit_support.funding_organization"  "British Heart Foundation"                                                                                                 "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Brookhaven National Laboratory (BNL)"                                                                                     "United States"  
     "_pdbx_audit_support.funding_organization"  "Bulgarian National Science Fund"                                                                                          Bulgaria  
     "_pdbx_audit_support.funding_organization"  "Burroughs Wellcome Fund"                                                                                                  "United States"  
     "_pdbx_audit_support.funding_organization"  "Business Finland"                                                                                                         Finland  
     "_pdbx_audit_support.funding_organization"  "CAMS Innovation Fund for Medical Sciences (CIFMS)"                                                                        "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Canada Excellence Research Chair Award"                                                                                   Canada  
     "_pdbx_audit_support.funding_organization"  "Canada Foundation for Innovation"                                                                                         Canada  
     "_pdbx_audit_support.funding_organization"  "Canada Research Chairs"                                                                                                   Canada  
     "_pdbx_audit_support.funding_organization"  "Canadian Glycomics Network (GLYCONET)"                                                                                    Canada  
     "_pdbx_audit_support.funding_organization"  "Canadian Institutes of Health Research (CIHR)"                                                                            Canada  
     "_pdbx_audit_support.funding_organization"  "Canadian Institute for Advanced Research (CIFAR)"                                                                         Canada  
     "_pdbx_audit_support.funding_organization"  "Cancer Council WA"                                                                                                        Australia  
     "_pdbx_audit_support.funding_organization"  Cancerfonden                                                                                                               Sweden  
     "_pdbx_audit_support.funding_organization"  CancerGenomiCs.nl                                                                                                          Netherlands  
     "_pdbx_audit_support.funding_organization"  "Cancer and Polio Research Fund"                                                                                           "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Cancer Prevention and Research Institute of Texas (CPRIT)"                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "Cancer Research UK"                                                                                                       "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Carl Trygger Foundation"                                                                                                  Sweden  
     "_pdbx_audit_support.funding_organization"  "Centre National de la Recherche Scientifique (CNRS)"                                                                      France  
     "_pdbx_audit_support.funding_organization"  "Chan Zuckerberg Initiative"                                                                                               "United States"  
     "_pdbx_audit_support.funding_organization"  "CHDI Foundation"                                                                                                          "United States"  
     "_pdbx_audit_support.funding_organization"  "Childrens Discovery Institute of Washington University and St. Louis Childrens Hospital"                                  "United States"  
     "_pdbx_audit_support.funding_organization"  "Chinese Academy of Sciences"                                                                                              China  
     "_pdbx_audit_support.funding_organization"  "Chinese Scholarship Council"                                                                                              China  
     "_pdbx_audit_support.funding_organization"  "Christian Doppler Forschungsgesellschaft"                                                                                 Austria  
     "_pdbx_audit_support.funding_organization"  "CIFAR Azrieli Global Scholars"                                                                                            Canada  
     "_pdbx_audit_support.funding_organization"  "Clas Groschinsky Memorial Fund"                                                                                           Sweden  
     "_pdbx_audit_support.funding_organization"  "Columbia Technology Ventures"                                                                                             "United States"  
     "_pdbx_audit_support.funding_organization"  "Comision Nacional Cientifica y Technologica (CONICYT)"                                                                    Chile  
     "_pdbx_audit_support.funding_organization"  "Commonwealth Scholarship Commission (United Kingdom)"                                                                     "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Commonwealth Scientific and Industrial Research Organisation (CSIRO)"                                                     Australia  
     "_pdbx_audit_support.funding_organization"  "Compagnia di San Paolo Foundation"                                                                                        Italy  
     "_pdbx_audit_support.funding_organization"  "Comunidad de Madrid"                                                                                                      Spain  
     "_pdbx_audit_support.funding_organization"  "Consejo Nacional de Ciencia y Tecnologia (CONACYT)"                                                                       Mexico  
     "_pdbx_audit_support.funding_organization"  "Consortia for HIV/AIDS Vaccine Development"                                                                               "United States"  
     "_pdbx_audit_support.funding_organization"  "Coordination for the Improvement of Higher Education Personnel"                                                           Brazil  
     "_pdbx_audit_support.funding_organization"  "Council of Scientific & Industrial Research (CSIR)"                                                                       India  
     "_pdbx_audit_support.funding_organization"  "Crohns and Colitis Foundation"                                                                                            "United States"  
     "_pdbx_audit_support.funding_organization"  "Croatian Science Foundation"                                                                                              Croatia  
     "_pdbx_audit_support.funding_organization"  "CRDF Global"                                                                                                              "United States"  
     "_pdbx_audit_support.funding_organization"  "Cystic Fibrosis Foundation"                                                                                               "United States"  
     "_pdbx_audit_support.funding_organization"  "Cystic Fibrosis Trust"                                                                                                    "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Czech Academy of Sciences"                                                                                                "Czech Republic"  
     "_pdbx_audit_support.funding_organization"  "Czech Science Foundation"                                                                                                 "Czech Republic"  
     "_pdbx_audit_support.funding_organization"  "Danish Agency for Science Technology and Innovation"                                                                      Denmark  
     "_pdbx_audit_support.funding_organization"  "Danish Council for Independent Research"                                                                                  Denmark  
     "_pdbx_audit_support.funding_organization"  "Danish National Research Foundation"                                                                                      Denmark  
     "_pdbx_audit_support.funding_organization"  DanScatt                                                                                                                   Denmark  
     "_pdbx_audit_support.funding_organization"  "Damon Runyon Cancer Research Foundation"                                                                                  "United States"  
     "_pdbx_audit_support.funding_organization"  "David and Lucile Packard Foundation"                                                                                      "United States"  
     "_pdbx_audit_support.funding_organization"  "Defence Science and Technology Laboratory (DSTL)"                                                                         "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Defense Advanced Research Projects Agency (DARPA)"                                                                        "United States"  
     "_pdbx_audit_support.funding_organization"  "Defense Threat Reduction Agency (DTRA)"                                                                                   "United States"  
     "_pdbx_audit_support.funding_organization"  "Dementia Research Institute (DRI)"                                                                                        "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Department of Education of the Basque Government"                                                                         Spain  
     "_pdbx_audit_support.funding_organization"  "Department of Defense (DOD, United States)"                                                                               "United States"  
     "_pdbx_audit_support.funding_organization"  "Department of Energy (DOE, United States)"                                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "Department of Biotechnology (DBT, India)"                                                                                 India  
     "_pdbx_audit_support.funding_organization"  "Department of Health & Human Services (HHS)"                                                                              "United States"  
     "_pdbx_audit_support.funding_organization"  "Department of Science and Innovation, South Africa"                                                                       "South Africa"  
     "_pdbx_audit_support.funding_organization"  "Department of Science & Technology (DST, India)"                                                                          India  
     "_pdbx_audit_support.funding_organization"  "Department of Veterans Affairs (VA, United States)"                                                                       "United States"  
     "_pdbx_audit_support.funding_organization"  "Diamond Light Source"                                                                                                     "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "DOC Fellowship of the Austrian Academy of Sciences"                                                                       Austria  
     "_pdbx_audit_support.funding_organization"  "Dorothea Schloezer Program from the Georg-August University of Goettingen"                                                Germany  
     "_pdbx_audit_support.funding_organization"  "Dutch Kidney Foundation"                                                                                                  Netherlands  
     "_pdbx_audit_support.funding_organization"  "Ecole polytechnique"                                                                                                      France  
     "_pdbx_audit_support.funding_organization"  "EIPOD fellowship under Marie Sklodowska-Curie Actions COFUND"                                                             Germany  
     "_pdbx_audit_support.funding_organization"  "The Ehlers-Danlos Society"                                                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "Elite Network of Bavaria"                                                                                                 Germany  
     "_pdbx_audit_support.funding_organization"  "Emergence program from Universite Grenoble Alpes"                                                                         France  
     "_pdbx_audit_support.funding_organization"  "Emerson Collective"                                                                                                       "United States"  
     "_pdbx_audit_support.funding_organization"  "Engineering and Physical Sciences Research Council"                                                                       "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Enterprise Ireland"                                                                                                       Ireland  
     "_pdbx_audit_support.funding_organization"  "Erik, Karin and Gosta Selander Foundation"                                                                                Sweden  
     "_pdbx_audit_support.funding_organization"  "ETH Zurich"                                                                                                               Switzerland  
     "_pdbx_audit_support.funding_organization"  "Estonian Research Council"                                                                                                Estonia  
     "_pdbx_audit_support.funding_organization"  "European Commission"                                                                                                      "European Union"  
     "_pdbx_audit_support.funding_organization"  "European Communitys Seventh Framework Programme"                                                                          "European Union"  
     "_pdbx_audit_support.funding_organization"  "European Cooperation in Science and Technology (COST) action"                                                             "European Union"  
     "_pdbx_audit_support.funding_organization"  "European Foundation for the Study of Diabetes (EFSD)"                                                                     "European Union"  
     "_pdbx_audit_support.funding_organization"  "European Institute of Chemistry and Biology (IECB)"                                                                       France  
     "_pdbx_audit_support.funding_organization"  "European Molecular Biology Organization (EMBO)"                                                                           "European Union"  
     "_pdbx_audit_support.funding_organization"  "European Regional Development Fund"                                                                                       "European Union"  
     "_pdbx_audit_support.funding_organization"  "European Research Council (ERC)"                                                                                          "European Union"  
     "_pdbx_audit_support.funding_organization"  "European Union (EU)"                                                                                                      "European Union"  
     "_pdbx_audit_support.funding_organization"  "F. Hoffmann-La Roche LTD"                                                                                                 Switzerland  
     "_pdbx_audit_support.funding_organization"  "Finnish Cultural Foundation"                                                                                              Finland  
     "_pdbx_audit_support.funding_organization"  "Flanders Innovation & Entrepreneurship (VLAIO)"                                                                           Belgium  
     "_pdbx_audit_support.funding_organization"  "Florence Instruct-ERIC Center"                                                                                            Italy  
     "_pdbx_audit_support.funding_organization"  "Fondation ARC"                                                                                                            France  
     "_pdbx_audit_support.funding_organization"  "Foundation for Barnes-Jewish Hospital"                                                                                    "United States"  
     "_pdbx_audit_support.funding_organization"  "Foundation for Medical Research (France)"                                                                                 France  
     "_pdbx_audit_support.funding_organization"  "Foundation for Polish Science"                                                                                            Poland  
     "_pdbx_audit_support.funding_organization"  "Fondation pour la Recherche Medicale (FRM)"                                                                               France  
     "_pdbx_audit_support.funding_organization"  "Foundation for Science and Technology (FCT)"                                                                              Portugal  
     "_pdbx_audit_support.funding_organization"  "Foundation for Science and Technology (FST)"                                                                              "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Fondazione CARIPLO"                                                                                                       Italy  
     "_pdbx_audit_support.funding_organization"  "Fondazione Ricerca Fibrosi Cistica"                                                                                       Italy  
     "_pdbx_audit_support.funding_organization"  "Fonds de Recherche du Quebec - Nature et Technologies (FRQNT)"                                                            Canada  
     "_pdbx_audit_support.funding_organization"  "Fonds de Recherche du Quebec - Sante (FRQS)"                                                                              Canada  
     "_pdbx_audit_support.funding_organization"  "Fonds National de la Recherche Scientifique (FNRS)"                                                                       Belgium  
     "_pdbx_audit_support.funding_organization"  "Fonds de la Recherche Scientifique (FNRS)"                                                                                Belgium  
     "_pdbx_audit_support.funding_organization"  "Fraunhofer Cluster of Excellence Immune-Mediated Diseases"                                                                Germany  
     "_pdbx_audit_support.funding_organization"  "French Alternative Energies and Atomic Energy Commission (CEA)"                                                           France  
     "_pdbx_audit_support.funding_organization"  "French Infrastructure for Integrated Structural Biology (FRISBI)"                                                         France  
     "_pdbx_audit_support.funding_organization"  "French League Against Cancer"                                                                                             France  
     "_pdbx_audit_support.funding_organization"  "French Ministry of Armed Forces"                                                                                          France  
     "_pdbx_audit_support.funding_organization"  "French Muscular Dystrophy Association"                                                                                    France  
     "_pdbx_audit_support.funding_organization"  "French National Institute of Agricultural Research (INRAE)"                                                               France  
     "_pdbx_audit_support.funding_organization"  "French National Research Agency"                                                                                          France  
     "_pdbx_audit_support.funding_organization"  "Friedreichs Ataxia Research Alliance (FARA)"                                                                              "United States"  
     "_pdbx_audit_support.funding_organization"  "Fundacao para a Ciencia e a Tecnologia"                                                                                   Portugal  
     "_pdbx_audit_support.funding_organization"  "Future Leader Fellowship"                                                                                                 "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Gatsby Charitable Foundation"                                                                                             "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "General Secretariat for Research and Technology (GSRT)"                                                                   "European Union"  
     "_pdbx_audit_support.funding_organization"  "Generalitat de Catalunya"                                                                                                 Spain  
     "_pdbx_audit_support.funding_organization"  "Generalitat Valenciana"                                                                                                   Spain  
     "_pdbx_audit_support.funding_organization"  "German Academic Scholarship Foundation"                                                                                   Germany  
     "_pdbx_audit_support.funding_organization"  "German Federal Ministry for Economic Affairs and Energy"                                                                  Germany  
     "_pdbx_audit_support.funding_organization"  "German Federal Ministry for Education and Research"                                                                       Germany  
     "_pdbx_audit_support.funding_organization"  "German-Israeli Foundation for Research and Development"                                                                   Germany  
     "_pdbx_audit_support.funding_organization"  "German Research Foundation (DFG)"                                                                                         Germany  
     "_pdbx_audit_support.funding_organization"  "Germanys Excellence Strategy"                                                                                             Germany  
     "_pdbx_audit_support.funding_organization"  "Gerty Cori Programme, Medical Faculty, University of Munster"                                                             Germany  
     "_pdbx_audit_support.funding_organization"  "Ghent University Special Research Fund (BOF)"                                                                             Belgium  
     "_pdbx_audit_support.funding_organization"  "GHR Foundation"                                                                                                           "United States"  
     "_pdbx_audit_support.funding_organization"  "Global Challenges Research Fund"                                                                                          "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Global Health Innovative Technology Fund"                                                                                 Japan  
     "_pdbx_audit_support.funding_organization"  "Grant Agency of the Czech Republic"                                                                                       "Czech Republic"  
     "_pdbx_audit_support.funding_organization"  "Grenoble Alliance for Integrated Structural Cell Biology (GRAL)"                                                          France  
     "_pdbx_audit_support.funding_organization"  "Grenoble Instruct-ERIC Center (ISBG)"                                                                                     France  
     "_pdbx_audit_support.funding_organization"  "H2020 Marie Curie Actions of the European Commission"                                                                     "European Union"  
     "_pdbx_audit_support.funding_organization"  Health-Holland                                                                                                             Netherlands  
     "_pdbx_audit_support.funding_organization"  "Health Research Council (HRC)"                                                                                            "New Zealand"  
     "_pdbx_audit_support.funding_organization"  "Helen Hay Whitney Foundation"                                                                                             "United States"  
     "_pdbx_audit_support.funding_organization"  "Hellenic Foundation for Research and Innovation (HFRI)"                                                                   Greece  
     "_pdbx_audit_support.funding_organization"  "Helmholtz Association"                                                                                                    Germany  
     "_pdbx_audit_support.funding_organization"  "Heritage Medical Research Institute"                                                                                      "United States"  
     "_pdbx_audit_support.funding_organization"  "Herman Frasch Foundation"                                                                                                 "United States"  
     "_pdbx_audit_support.funding_organization"  "Hessian Ministry of Science, Higher Education and Art (HMWK)"                                                             Germany  
     "_pdbx_audit_support.funding_organization"  "Heidelberg ImmunoTherapeutics GmbH"                                                                                       Germany  
     "_pdbx_audit_support.funding_organization"  "Higher Education Funding Council for England"                                                                             "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Howard Hughes Medical Institute (HHMI)"                                                                                   "United States"  
     "_pdbx_audit_support.funding_organization"  "Human Frontier Science Program (HFSP)"                                                                                    France  
     "_pdbx_audit_support.funding_organization"  "Hungarian Academy of Sciences"                                                                                            Hungary  
     "_pdbx_audit_support.funding_organization"  "Hungarian Ministry of Finance"                                                                                            Hungary  
     "_pdbx_audit_support.funding_organization"  "Hungarian National Research, Development and Innovation Office"                                                           Hungary  
     "_pdbx_audit_support.funding_organization"  "IdEx Universite Paris Cite"                                                                                               France  
     "_pdbx_audit_support.funding_organization"  "Imperial College London"                                                                                                  "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Independent Research Fund Denmark - Medical Sciences"                                                                     Denmark  
     "_pdbx_audit_support.funding_organization"  "Independent Research Fund Denmark - Technology and Production Sciences"                                                   Denmark  
     "_pdbx_audit_support.funding_organization"  "Indian Council of Medical Research"                                                                                       India  
     "_pdbx_audit_support.funding_organization"  Innoviris                                                                                                                  Belgium  
     "_pdbx_audit_support.funding_organization"  "Instruct-ERIC Center (Strasbourg Centre)"                                                                                 France  
     "_pdbx_audit_support.funding_organization"  "Instruct-ERIC Center (Helsinki)"                                                                                          Finland  
     "_pdbx_audit_support.funding_organization"  iNEXT                                                                                                                      "European Union"  
     "_pdbx_audit_support.funding_organization"  iNEXT-Discovery                                                                                                            "European Union"  
     "_pdbx_audit_support.funding_organization"  Innosuisse                                                                                                                 "European Union"  
     "_pdbx_audit_support.funding_organization"  "Innovate UK"                                                                                                              "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Innovative Medicines Initiative"                                                                                          Switzerland  
     "_pdbx_audit_support.funding_organization"  "Institut Laue-Langevin"                                                                                                   France  
     "_pdbx_audit_support.funding_organization"  "Institut National de la Sante et de la Recherche Medicale (INSERM)"                                                       France  
     "_pdbx_audit_support.funding_organization"  "Institut National du Cancer (inCA)"                                                                                       France  
     "_pdbx_audit_support.funding_organization"  "Institute for Integrative Biology of the Cell (I2BC)"                                                                     France  
     "_pdbx_audit_support.funding_organization"  "Institute of Chemical Physics Russian Academy of Science"                                                                 "Russian Federation"  
     "_pdbx_audit_support.funding_organization"  "International AIDS Vaccine Initiative"                                                                                    "United States"  
     "_pdbx_audit_support.funding_organization"  "Irish Research Council"                                                                                                   Ireland  
     "_pdbx_audit_support.funding_organization"  "Isaac Newton Trust"                                                                                                       "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Israel Ministry of Science and Technology"                                                                                Israel  
     "_pdbx_audit_support.funding_organization"  "Israel Science Foundation"                                                                                                Israel  
     "_pdbx_audit_support.funding_organization"  "Italian Association for Cancer Research"                                                                                  Italy  
     "_pdbx_audit_support.funding_organization"  "Italian Ministry of Education"                                                                                            Italy  
     "_pdbx_audit_support.funding_organization"  "Italian Ministry of Health"                                                                                               Italy  
     "_pdbx_audit_support.funding_organization"  "Italian Medicines Agency"                                                                                                 Italy  
     "_pdbx_audit_support.funding_organization"  "Italian National Research Council (CNR)"                                                                                  Italy  
     "_pdbx_audit_support.funding_organization"  "Jacob and Lena Joels Memorial Foundation, Hebrew University of Jerusalem"                                                 Israel  
     "_pdbx_audit_support.funding_organization"  "Jack Ma Foundation"                                                                                                       China  
     "_pdbx_audit_support.funding_organization"  "Jane and Aatos Erkko Foundation"                                                                                          Finland  
     "_pdbx_audit_support.funding_organization"  "Jane Coffin Childs (JCC) Fund"                                                                                            "United States"  
     "_pdbx_audit_support.funding_organization"  "Japan Agency for Medical Research and Development (AMED)"                                                                 Japan  
     "_pdbx_audit_support.funding_organization"  "Japan Science and Technology"                                                                                             Japan  
     "_pdbx_audit_support.funding_organization"  "Japan Society for the Promotion of Science (JSPS)"                                                                        Japan  
     "_pdbx_audit_support.funding_organization"  "Jardine Foundation"                                                                                                       "Hong Kong"  
     "_pdbx_audit_support.funding_organization"  "Joachim Herz Stiftung"                                                                                                    Germany  
     "_pdbx_audit_support.funding_organization"  "John Innes Foundation"                                                                                                    "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Johns Hopkins University"                                                                                                 "United States"  
     "_pdbx_audit_support.funding_organization"  "Joint Supercomputer Center of the Russian Academy of Sciences"                                                            "Russian Federation"  
     "_pdbx_audit_support.funding_organization"  "Junta de Castilla y Leon, Consejeria de Educacion y Cultura y Fondo Social Europeo"                                       Spain  
     "_pdbx_audit_support.funding_organization"  "Kay Kendall Leukaemia Fund"                                                                                               "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Kempe Foundation"                                                                                                         Sweden  
     "_pdbx_audit_support.funding_organization"  "Kidney Research UK"                                                                                                       "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Knut and Alice Wallenberg Foundation"                                                                                     Sweden  
     "_pdbx_audit_support.funding_organization"  "KU Leuven"                                                                                                                Belgium  
     "_pdbx_audit_support.funding_organization"  "La Caixa Foundation"                                                                                                      Spain  
     "_pdbx_audit_support.funding_organization"  "La ligue contre le cancer"                                                                                                France  
     "_pdbx_audit_support.funding_organization"  "La Region Occitanie"                                                                                                      Italy  
     "_pdbx_audit_support.funding_organization"  "Laboratories of Excellence (LabEx)"                                                                                       France  
     "_pdbx_audit_support.funding_organization"  "Leducq Foundation"                                                                                                        France  
     "_pdbx_audit_support.funding_organization"  "Leibniz Association"                                                                                                      Germany  
     "_pdbx_audit_support.funding_organization"  "Leukemia & Lymphoma Society"                                                                                              "United States"  
     "_pdbx_audit_support.funding_organization"  "Leverhulme Trust"                                                                                                         "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Life Sciences Research Foundation"                                                                                        "United States"  
     "_pdbx_audit_support.funding_organization"  LOreal-UNESCO                                                                                                              France  
     "_pdbx_audit_support.funding_organization"  "Louis-Jeantet Foundation"                                                                                                 Switzerland  
     "_pdbx_audit_support.funding_organization"  "LOEWE Center DRUID"                                                                                                       Germany  
     "_pdbx_audit_support.funding_organization"  "Ludwig Institute for Cancer Research (LICR)"                                                                              "United States"  
     "_pdbx_audit_support.funding_organization"  Lundbeckfonden                                                                                                             Denmark  
     "_pdbx_audit_support.funding_organization"  "Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg"                                               Luxembourg  
     "_pdbx_audit_support.funding_organization"  "Lustgarten Foundation"                                                                                                    "United States"  
     "_pdbx_audit_support.funding_organization"  "Maersk Foundation"                                                                                                        Denmark  
     "_pdbx_audit_support.funding_organization"  "Marie Sklodowska-Curie Actions, FragNET ITN"                                                                              "European Union"  
     "_pdbx_audit_support.funding_organization"  "Marsden Fund"                                                                                                             "New Zealand"  
     "_pdbx_audit_support.funding_organization"  "Maryland Stem Cell Research Fund"                                                                                         "United States"  
     "_pdbx_audit_support.funding_organization"  "Massachusetts Consortium on Pathogen Readiness (MassCPR)"                                                                 "United States"  
     "_pdbx_audit_support.funding_organization"  "Max IV Laboratory"                                                                                                        Sweden  
     "_pdbx_audit_support.funding_organization"  "Max Planck Bristol Centre for Minimal Biology - University of Bristol"                                                    "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Max Planck Society"                                                                                                       Germany  
     "_pdbx_audit_support.funding_organization"  "Medical Research Council (MRC, Canada)"                                                                                   Canada  
     "_pdbx_audit_support.funding_organization"  "McKnight Foundation"                                                                                                      "United States"  
     "_pdbx_audit_support.funding_organization"  "Medical Research Council (MRC, United Kingdom)"                                                                           "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Mercatus Center"                                                                                                          "United States"  
     "_pdbx_audit_support.funding_organization"  "Michael J. Fox Foundation"                                                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "Minas Gerais State Agency for Research and Development (FAPEMIG)"                                                         Brazil  
     "_pdbx_audit_support.funding_organization"  "Ministerio de Ciencia e Innovacion (MCIN)"                                                                                Spain  
     "_pdbx_audit_support.funding_organization"  "Ministero dell Universita e della Ricerca"                                                                                Italy  
     "_pdbx_audit_support.funding_organization"  "Ministry of Agriculture, Forestry and Fisheries (MAFF)"                                                                   Japan  
     "_pdbx_audit_support.funding_organization"  "Ministry of Business, Innovation and Employment (New Zealand)"                                                            "New Zealand"  
     "_pdbx_audit_support.funding_organization"  "Ministry of Economy and Competitiveness (MINECO)"                                                                         Spain  
     "_pdbx_audit_support.funding_organization"  "Ministry of Education (MoE, China)"                                                                                       China  
     "_pdbx_audit_support.funding_organization"  "Ministry of Education (MoE, Czech Republic)"                                                                              "Czech Republic"  
     "_pdbx_audit_support.funding_organization"  "Ministry of Education (MoE, Korea)"                                                                                       "Korea, Republic Of"  
     "_pdbx_audit_support.funding_organization"  "Ministry of Education (MoE, Singapore)"                                                                                   Singapore  
     "_pdbx_audit_support.funding_organization"  "Ministry of Education and Science of the Republic of Kazakhstan"                                                          Kazakhstan  
     "_pdbx_audit_support.funding_organization"  "Ministry of Education and Science of the Russian Federation"                                                              "Russian Federation"  
     "_pdbx_audit_support.funding_organization"  "Ministry of Education, Culture, Sports, Science and Technology (Japan)"                                                   Japan  
     "_pdbx_audit_support.funding_organization"  "Ministry of Education, Youth and Sports of the Czech Republic"                                                            "Czech Republic"  
     "_pdbx_audit_support.funding_organization"  "Ministry of Human Capacities"                                                                                             Hungary  
     "_pdbx_audit_support.funding_organization"  "Ministry of Science and Higher Education of the Russian Federation"                                                       "Russian Federation"  
     "_pdbx_audit_support.funding_organization"  "Ministry of Science, Education and Sports of the Republic of Croatia"                                                     Croatia  
     "_pdbx_audit_support.funding_organization"  "Ministry of Science, ICT and Future Planning (MSIP)"                                                                      "Korea, Republic Of"  
     "_pdbx_audit_support.funding_organization"  "Ministry of Science, Technology and Innovation (MOSTI, Malaysia)"                                                         Malaysia  
     "_pdbx_audit_support.funding_organization"  "Ministry of Science and Higher Education (Poland)"                                                                        Poland  
     "_pdbx_audit_support.funding_organization"  "Ministry of Science and Technology (MoST, China)"                                                                         China  
     "_pdbx_audit_support.funding_organization"  "Ministry of Science and Technology (MoST, Taiwan)"                                                                        Taiwan  
     "_pdbx_audit_support.funding_organization"  "Mizutani Foundation for Glycoscience"                                                                                     Japan  
     "_pdbx_audit_support.funding_organization"  "Molecular and Cell Biology and Postgenomic Technologies"                                                                  Hungary  
     "_pdbx_audit_support.funding_organization"  "Monash Warwick Alliance"                                                                                                  Australia  
     "_pdbx_audit_support.funding_organization"  "Monash University/ARC Centre of Excellence in Advanced Molecular Imaging Alliance"                                        Australia  
     "_pdbx_audit_support.funding_organization"  "Montpellier University of Excellence (MUSE)"                                                                              France  
     "_pdbx_audit_support.funding_organization"  "National Aeronautics and Space Administration (NASA, United States)"                                                      "United States"  
     "_pdbx_audit_support.funding_organization"  "National Authority for Scientific Research in Romania (ANCS)"                                                             Romania  
     "_pdbx_audit_support.funding_organization"  "National Basic Research Program of China (973 Program)"                                                                   China  
     "_pdbx_audit_support.funding_organization"  "National Center for Genetic Engineering and Biotechnology (Thailand)"                                                     Thailand  
     "_pdbx_audit_support.funding_organization"  "National Center for Research and Development (Poland)"                                                                    Poland  
     "_pdbx_audit_support.funding_organization"  "National Fund for Scientific Research"                                                                                    Belgium  
     "_pdbx_audit_support.funding_organization"  "National Health and Medical Research Council (NHMRC, Australia)"                                                          Australia  
     "_pdbx_audit_support.funding_organization"  "National Institute of Food and Agriculture (NIFA, United States)"                                                         "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/Eunice Kennedy Shriver National Institute of Child Health & Human Development (NIH/NICHD)"  "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/John E. Fogarty International Center (NIH/FIC)"                                             "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Cancer Institute (NIH/NCI)"                                                        "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Center for Advancing Translational Sciences (NIH/NCATS)"                           "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Center for Complementary and Integrative Health (NIH/NCCIH)"                       "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Center for Research Resources (NIH/NCRR)"                                          "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Eye Institute (NIH/NEI)"                                                           "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI)"                                      "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Human Genome Research Institute (NIH/NHGRI)"                                       "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)"                          "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIH/NIAMS)"          "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute on Alcohol Abuse and Alcoholism (NIH/NIAAA)"                             "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute of Biomedical Imaging and Bioengineering (NIH/NIBIB)"                    "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute of Dental and Craniofacial Research (NIH/NIDCR)"                         "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute of Diabetes and Digestive and Kidney Disease (NIH/NIDDK)"                "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS)"                            "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)"                                 "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute of Mental Health (NIH/NIMH)"                                             "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute on Minority Health and Health Disparities (NIH/NIMHD)"                   "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS)"                        "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute on Deafness and Other Communication Disorders (NIH/NIDCD)"               "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute on Drug Abuse (NIH/NIDA)"                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Library of Medicine (NIH/NLM)"                                                     "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/National Institute on Aging (NIH/NIA)"                                                      "United States"  
     "_pdbx_audit_support.funding_organization"  "National Institutes of Health/Office of the Director"                                                                     "United States"  
     "_pdbx_audit_support.funding_organization"  "National Natural Science Foundation of China (NSFC)"                                                                      China  
     "_pdbx_audit_support.funding_organization"  "National Research Council (NRC, Argentina)"                                                                               Argentina  
     "_pdbx_audit_support.funding_organization"  "National Research Development and Innovation Office (NKFIH)"                                                              Hungary  
     "_pdbx_audit_support.funding_organization"  "National Research Foundation (NRF, Korea)"                                                                                "Korea, Republic Of"  
     "_pdbx_audit_support.funding_organization"  "National Research Foundation (NRF, Singapore)"                                                                            Singapore  
     "_pdbx_audit_support.funding_organization"  "National Research Foundation in South Africa"                                                                             "South Africa"  
     "_pdbx_audit_support.funding_organization"  "National Science Council (NSC, Taiwan)"                                                                                   Taiwan  
     "_pdbx_audit_support.funding_organization"  "National Science Foundation (NSF, China)"                                                                                 China  
     "_pdbx_audit_support.funding_organization"  "National Science Foundation (NSF, United States)"                                                                         "United States"  
     "_pdbx_audit_support.funding_organization"  "National Virtual Biotechnology Laboratory (NVBL)"                                                                         "United States"  
     "_pdbx_audit_support.funding_organization"  "National Scientific and Technical Research Council (CONICET)"                                                             Argentina  
     "_pdbx_audit_support.funding_organization"  "NATO Science for Peace and Security Program"                                                                              Belgium  
     "_pdbx_audit_support.funding_organization"  "Natural Environment Research Council (NERC)"                                                                              "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Natural Sciences and Engineering Research Council (NSERC, Canada)"                                                        Canada  
     "_pdbx_audit_support.funding_organization"  "Netherlands Organisation for Scientific Research (NWO)"                                                                   Netherlands  
     "_pdbx_audit_support.funding_organization"  "NextGenerationEU-MUR PNRR Extended Partnership initiative on Emerging Infectious Diseases (INF-ACT)"                      Italy  
     "_pdbx_audit_support.funding_organization"  "New Energy and Industrial Technology Development Organization (NEDO)"                                                     Japan  
     "_pdbx_audit_support.funding_organization"  "Norwegian Cancer Society"                                                                                                 Norway  
     "_pdbx_audit_support.funding_organization"  "Norwegian Research Council"                                                                                               Norway  
     "_pdbx_audit_support.funding_organization"  "Not funded"                                                                                                               .  
     "_pdbx_audit_support.funding_organization"  "Novartis FreeNovation"                                                                                                    .  
     "_pdbx_audit_support.funding_organization"  "Novo Nordisk Foundation"                                                                                                  Denmark  
     "_pdbx_audit_support.funding_organization"  "Obel Family Foundation"                                                                                                   Denmark  
     "_pdbx_audit_support.funding_organization"  "Office of Naval Research (ONR)"                                                                                           "United States"  
     "_pdbx_audit_support.funding_organization"  "Oncode Institute"                                                                                                         Netherlands  
     "_pdbx_audit_support.funding_organization"  "Ontario Early Researcher Awards"                                                                                          Canada  
     "_pdbx_audit_support.funding_organization"  "Ontario Institute for Cancer Research"                                                                                    Canada  
     "_pdbx_audit_support.funding_organization"  "Ontario Ministry of Colleges and Universities"                                                                            Canada  
     "_pdbx_audit_support.funding_organization"  "Ontario Research Fund"                                                                                                    Canada  
     "_pdbx_audit_support.funding_organization"  OpenPlant                                                                                                                  "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Other government"                                                                                                         .  
     "_pdbx_audit_support.funding_organization"  "Other private"                                                                                                            .  
     "_pdbx_audit_support.funding_organization"  "Palacky University in Olomouc"                                                                                            "Czech Republic"  
     "_pdbx_audit_support.funding_organization"  "Parker Institute for Cancer Immunotherapy"                                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "Partnership for Structural Biology (PSB)"                                                                                 France  
     "_pdbx_audit_support.funding_organization"  "Pasteur Institute"                                                                                                        France  
     "_pdbx_audit_support.funding_organization"  "Polish National Science Centre"                                                                                           Poland  
     "_pdbx_audit_support.funding_organization"  "Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPIIT)"                                         Mexico  
     "_pdbx_audit_support.funding_organization"  "Promedica Siftung"                                                                                                        Switzerland  
     "_pdbx_audit_support.funding_organization"  "Qatar Foundation"                                                                                                         Qatar  
     "_pdbx_audit_support.funding_organization"  "Queen Mary University of London"                                                                                          "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Region Auvergne Rhone Alpes"                                                                                              France  
     "_pdbx_audit_support.funding_organization"  "Regione Lazio (Italy)"                                                                                                    Italy  
     "_pdbx_audit_support.funding_organization"  "Research Council of Lithuania"                                                                                            Lithuania  
     "_pdbx_audit_support.funding_organization"  "Research Council of Norway"                                                                                               Norway  
     "_pdbx_audit_support.funding_organization"  "Research England"                                                                                                         "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Research Foundation - Flanders (FWO)"                                                                                     Belgium  
     "_pdbx_audit_support.funding_organization"  "Richard and Susan Smith Family Foundation"                                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "Rita Allen Foundation"                                                                                                    "United States"  
     "_pdbx_audit_support.funding_organization"  "Robert A. Welch Foundation"                                                                                               "United States"  
     "_pdbx_audit_support.funding_organization"  "Roechling Stiftung"                                                                                                       Germany  
     "_pdbx_audit_support.funding_organization"  "ROME Therapeutics, Inc."                                                                                                  "United States"  
     "_pdbx_audit_support.funding_organization"  "Rosetrees Trust"                                                                                                          "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Royal Society"                                                                                                            "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Royal Society of New Zealand"                                                                                             "New Zealand"  
     "_pdbx_audit_support.funding_organization"  "Rural Development Administration"                                                                                         "United States"  
     "_pdbx_audit_support.funding_organization"  "Russian Federation President Grant"                                                                                       "Russian Federation"  
     "_pdbx_audit_support.funding_organization"  "Russian Foundation for Basic Research"                                                                                    "Russian Federation"  
     "_pdbx_audit_support.funding_organization"  "Russian Science Foundation"                                                                                               "Russian Federation"  
     "_pdbx_audit_support.funding_organization"  "Samsung Science and Technology Foundation"                                                                                "Korea, Republic Of"  
     "_pdbx_audit_support.funding_organization"  "Sao Paulo Research Foundation (FAPESP)"                                                                                   Brazil  
     "_pdbx_audit_support.funding_organization"  "Sarcoma UK"                                                                                                               "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Saudi Ministry of Education"                                                                                              "Saudi Arabia"  
     "_pdbx_audit_support.funding_organization"  "Science and Engineering Research Board (SERB)"                                                                            India  
     "_pdbx_audit_support.funding_organization"  "Science Foundation Ireland"                                                                                               Ireland  
     "_pdbx_audit_support.funding_organization"  "Science and Technology Funding Council"                                                                                   "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Seneca Foundation"                                                                                                        "United States"  
     "_pdbx_audit_support.funding_organization"  "Service public de Wallonie"                                                                                               Belgium  
     "_pdbx_audit_support.funding_organization"  "Shapiro-Silverberg Fund for the Advancement of Translational Research"                                                    "United States"  
     "_pdbx_audit_support.funding_organization"  "Shirley Boyde Foundation"                                                                                                 "Hong Kong"  
     "_pdbx_audit_support.funding_organization"  "Sigrid Juselius Foundation"                                                                                               Finland  
     "_pdbx_audit_support.funding_organization"  "Simons Foundation"                                                                                                        "United States"  
     "_pdbx_audit_support.funding_organization"  "South African Medical Research Council self-initiated research grant (SAMRC SIR Grant)"                                   "South Africa"  
     "_pdbx_audit_support.funding_organization"  "Spanish Ministry of Economy and Competitiveness"                                                                          Spain  
     "_pdbx_audit_support.funding_organization"  "Spanish Ministry of Science, Innovation, and Universities"                                                                Spain  
     "_pdbx_audit_support.funding_organization"  "Spanish National Research Council"                                                                                        Spain  
     "_pdbx_audit_support.funding_organization"  "Spar Nord Foundation"                                                                                                     Denmark  
     "_pdbx_audit_support.funding_organization"  "Slovenian Research Agency"                                                                                                Slovenia  
     "_pdbx_audit_support.funding_organization"  "St. Petersburg State University"                                                                                          "Russian Federation"  
     "_pdbx_audit_support.funding_organization"  "Sven and Dagmar Salens Foundation"                                                                                        Sweden  
     "_pdbx_audit_support.funding_organization"  "Sven och Lilly Lawskis fond for naturvetenskaplig forskning"                                                              Sweden  
     "_pdbx_audit_support.funding_organization"  "Swedish Energy Agency"                                                                                                    Sweden  
     "_pdbx_audit_support.funding_organization"  "Swedish Research Council"                                                                                                 Sweden  
     "_pdbx_audit_support.funding_organization"  "Swiss Cancer League"                                                                                                      Switzerland  
     "_pdbx_audit_support.funding_organization"  "Swiss Nanoscience Institute"                                                                                              Switzerland  
     "_pdbx_audit_support.funding_organization"  "Swiss National Science Foundation"                                                                                        Switzerland  
     "_pdbx_audit_support.funding_organization"  "Swiss State Secretariat for Education, Research and Innovation"                                                           Switzerland  
     "_pdbx_audit_support.funding_organization"  "Synchrotron Light Research Institute (SLRI)"                                                                              Thailand  
     "_pdbx_audit_support.funding_organization"  "Technology Agency of the Czech Republic"                                                                                  "Czech Republic"  
     "_pdbx_audit_support.funding_organization"  "Techical University of Denmark (DTU)"                                                                                     Denmark  
     "_pdbx_audit_support.funding_organization"  "TESS Research Foundation"                                                                                                 "United States"  
     "_pdbx_audit_support.funding_organization"  "The Australian Cancer Research Fund"                                                                                      Australia  
     "_pdbx_audit_support.funding_organization"  "The Brian M. Davis Charitable Foundation Centenary Fellowship"                                                            Australia  
     "_pdbx_audit_support.funding_organization"  "The Carlsberg Foundation"                                                                                                 Denmark  
     "_pdbx_audit_support.funding_organization"  "The Carnegie Trust for the Universities of Scotland"                                                                      "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "The Comammox Research Platform"                                                                                           Austria  
     "_pdbx_audit_support.funding_organization"  "The Crafoord Foundation"                                                                                                  Sweden  
     "_pdbx_audit_support.funding_organization"  "The Foundation for Barnes-Jewish Hospital"                                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "The Francis Crick Institute"                                                                                              "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "The Giovanni Armenise-Harvard Foundation"                                                                                 "United States"  
     "_pdbx_audit_support.funding_organization"  "The Grant Agency of The University of South Bohemia"                                                                      "Czech Republic"  
     "_pdbx_audit_support.funding_organization"  "The G. Harold and Leila Y. Mathers Foundation"                                                                            "United States"  
     "_pdbx_audit_support.funding_organization"  "The Helen and Milton A. Kimmelman Center for Biomolecular Structure and Assembly"                                         Israel  
     "_pdbx_audit_support.funding_organization"  "The Hospital For Sick Children Foundation"                                                                                Canada  
     "_pdbx_audit_support.funding_organization"  "The Institute of Cancer Research (ICR)"                                                                                   "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "The Lister Institute of Preventive Medicine"                                                                              "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "The Mark Foundation"                                                                                                      "United States"  
     "_pdbx_audit_support.funding_organization"  "The Pew Charitable Trusts"                                                                                                "United States"  
     "_pdbx_audit_support.funding_organization"  "The Robertson Foundation"                                                                                                 "United States"  
     "_pdbx_audit_support.funding_organization"  "The Structural Genomics Consortium (SGC)"                                                                                 Canada  
     "_pdbx_audit_support.funding_organization"  "The Swedish Foundation for Strategic Research"                                                                            Sweden  
     "_pdbx_audit_support.funding_organization"  "The Swedish Society of Medicine"                                                                                          Sweden  
     "_pdbx_audit_support.funding_organization"  "The Thailand Research Fund (TRF)"                                                                                         Thailand  
     "_pdbx_audit_support.funding_organization"  "The Vallee Foundation Inc."                                                                                               "United States"  
     "_pdbx_audit_support.funding_organization"  "The Walter and Eliza Hall Institute of Medical Research"                                                                  Australia  
     "_pdbx_audit_support.funding_organization"  "The Yanmar Environmental Sustainability Support Association"                                                              Japan  
     "_pdbx_audit_support.funding_organization"  "The University Grants Committee, Research Grants Council (RGC)"                                                           "Hong Kong"  
     "_pdbx_audit_support.funding_organization"  "Tobacco-Related Disease Research Program (TRDRP)"                                                                         "United States"  
     "_pdbx_audit_support.funding_organization"  "Tower Cancer Research Foundation"                                                                                         "United States"  
     "_pdbx_audit_support.funding_organization"  "Translational Therapeutics Accelerator (TRx)"                                                                             "United States"  
     "_pdbx_audit_support.funding_organization"  "Tuberous Sclerosis Association"                                                                                           "United States"  
     "_pdbx_audit_support.funding_organization"  "UK Research and Innovation (UKRI)"                                                                                        "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "United States - Israel Binational Science Foundation (BSF)"                                                               "United States"  
     "_pdbx_audit_support.funding_organization"  "United States Department of Agriculture (USDA)"                                                                           "United States"  
     "_pdbx_audit_support.funding_organization"  "Universite de Toulouse"                                                                                                   France  
     "_pdbx_audit_support.funding_organization"  "University of Alicante"                                                                                                   Spain  
     "_pdbx_audit_support.funding_organization"  "University of Bologna"                                                                                                    Italy  
     "_pdbx_audit_support.funding_organization"  "University of Cambridge"                                                                                                  "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "University of College London"                                                                                             "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "University of Helsinki"                                                                                                   Finland  
     "_pdbx_audit_support.funding_organization"  "University of Helsinki Research Foundation"                                                                               Finland  
     "_pdbx_audit_support.funding_organization"  "University of Naples Federico II"                                                                                         Italy  
     "_pdbx_audit_support.funding_organization"  "University of Oxford, Medical Sciences Internal Fund (MSIF)"                                                              "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "University of Patras"                                                                                                     Greece  
     "_pdbx_audit_support.funding_organization"  "University and Research - University of Milan"                                                                            Italy  
     "_pdbx_audit_support.funding_organization"  "University of Southampton"                                                                                                "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "University of Vienna Research Platform Comammox"                                                                          Austria  
     "_pdbx_audit_support.funding_organization"  "University of Warwick"                                                                                                    "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "University of Zurich"                                                                                                     Switzerland  
     "_pdbx_audit_support.funding_organization"  "Uppsala Antibiotic Center"                                                                                                Sweden  
     "_pdbx_audit_support.funding_organization"  "USC Zumberge Award"                                                                                                       "United States"  
     "_pdbx_audit_support.funding_organization"  "V Foundation for Cancer Research"                                                                                         "United States"  
     "_pdbx_audit_support.funding_organization"  "Velux Stiftung"                                                                                                           Switzerland  
     "_pdbx_audit_support.funding_organization"  "Vidyasirimedhi Institute of Science and Technology (VISTEC)"                                                              Thailand  
     "_pdbx_audit_support.funding_organization"  "Vienna Science and Technology Fund (WWTF)"                                                                                Austria  
     "_pdbx_audit_support.funding_organization"  Vinnova                                                                                                                    Sweden  
     "_pdbx_audit_support.funding_organization"  "Volkswagen Foundation"                                                                                                    Germany  
     "_pdbx_audit_support.funding_organization"  "Vrije Universiteit Brussel"                                                                                               Belgium  
     "_pdbx_audit_support.funding_organization"  "W. M. Keck Foundation"                                                                                                    "United States"  
     "_pdbx_audit_support.funding_organization"  "Walloon Excellence in Lifesciences & BIOtechnology (WELBIO)"                                                              Belgium  
     "_pdbx_audit_support.funding_organization"  "Welch Foundation"                                                                                                         "United States"  
     "_pdbx_audit_support.funding_organization"  "Wellcome Trust"                                                                                                           "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Wenner-Gren Foundation"                                                                                                   "United States"  
     "_pdbx_audit_support.funding_organization"  "Weston Havens Foundation"                                                                                                 "United States"  
     "_pdbx_audit_support.funding_organization"  "Willowcroft Foundation"                                                                                                   "United States"  
     "_pdbx_audit_support.funding_organization"  "Wolfson Foundation"                                                                                                       "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "World Health Organization (WHO)"                                                                                          "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Worldwide Cancer Research"                                                                                                "United Kingdom"  
     "_pdbx_audit_support.funding_organization"  "Yousef Jameel Scholarship"                                                                                                Egypt  
   #
save_
#
save__pdbx_audit_support.country
   _item_description.description  "              The country/region providing the funding support for the entry."
   #
   _item.name            "_pdbx_audit_support.country"
   _item.category_id     pdbx_audit_support
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_audit_support.country"  "United Kingdom"                                .  
     "_pdbx_audit_support.country"  "United States"                                 .  
     "_pdbx_audit_support.country"  Japan                                           .  
     "_pdbx_audit_support.country"  Afghanistan                                     .  
     "_pdbx_audit_support.country"  "Aland Islands"                                 .  
     "_pdbx_audit_support.country"  Albania                                         .  
     "_pdbx_audit_support.country"  Algeria                                         .  
     "_pdbx_audit_support.country"  "American Samoa"                                .  
     "_pdbx_audit_support.country"  Andorra                                         .  
     "_pdbx_audit_support.country"  Angola                                          .  
     "_pdbx_audit_support.country"  Anguilla                                        .  
     "_pdbx_audit_support.country"  Antarctica                                      .  
     "_pdbx_audit_support.country"  "Antigua And Barbuda"                           .  
     "_pdbx_audit_support.country"  Argentina                                       .  
     "_pdbx_audit_support.country"  Armenia                                         .  
     "_pdbx_audit_support.country"  Aruba                                           .  
     "_pdbx_audit_support.country"  Australia                                       .  
     "_pdbx_audit_support.country"  Austria                                         .  
     "_pdbx_audit_support.country"  Azerbaijan                                      .  
     "_pdbx_audit_support.country"  Bahamas                                         .  
     "_pdbx_audit_support.country"  Bahrain                                         .  
     "_pdbx_audit_support.country"  Bangladesh                                      .  
     "_pdbx_audit_support.country"  Barbados                                        .  
     "_pdbx_audit_support.country"  Belarus                                         .  
     "_pdbx_audit_support.country"  Belgium                                         .  
     "_pdbx_audit_support.country"  Belize                                          .  
     "_pdbx_audit_support.country"  Benin                                           .  
     "_pdbx_audit_support.country"  Bermuda                                         .  
     "_pdbx_audit_support.country"  Bhutan                                          .  
     "_pdbx_audit_support.country"  "Bolivia, Plurinational State Of"               .  
     "_pdbx_audit_support.country"  "Bonaire, Sint Eustatius And Saba"              .  
     "_pdbx_audit_support.country"  "Bosnia And Herzegovina"                        .  
     "_pdbx_audit_support.country"  Botswana                                        .  
     "_pdbx_audit_support.country"  "Bouvet Island"                                 .  
     "_pdbx_audit_support.country"  Brazil                                          .  
     "_pdbx_audit_support.country"  "British Indian Ocean Territory"                .  
     "_pdbx_audit_support.country"  "Brunei Darussalam"                             .  
     "_pdbx_audit_support.country"  Bulgaria                                        .  
     "_pdbx_audit_support.country"  "Burkina Faso"                                  .  
     "_pdbx_audit_support.country"  Burundi                                         .  
     "_pdbx_audit_support.country"  Cambodia                                        .  
     "_pdbx_audit_support.country"  Cameroon                                        .  
     "_pdbx_audit_support.country"  Canada                                          .  
     "_pdbx_audit_support.country"  "Cape Verde"                                    .  
     "_pdbx_audit_support.country"  "Cayman Islands"                                .  
     "_pdbx_audit_support.country"  "Central African Republic"                      .  
     "_pdbx_audit_support.country"  Chad                                            .  
     "_pdbx_audit_support.country"  Chile                                           .  
     "_pdbx_audit_support.country"  China                                           .  
     "_pdbx_audit_support.country"  "Christmas Island"                              .  
     "_pdbx_audit_support.country"  "Cocos (Keeling) Islands"                       .  
     "_pdbx_audit_support.country"  Colombia                                        .  
     "_pdbx_audit_support.country"  Comoros                                         .  
     "_pdbx_audit_support.country"  Congo                                           .  
     "_pdbx_audit_support.country"  "Congo, The Democratic Republic Of The"         .  
     "_pdbx_audit_support.country"  "Cook Islands"                                  .  
     "_pdbx_audit_support.country"  "Costa Rica"                                    .  
     "_pdbx_audit_support.country"  "Cote D'Ivoire"                                 .  
     "_pdbx_audit_support.country"  Croatia                                         .  
     "_pdbx_audit_support.country"  Cuba                                            .  
     "_pdbx_audit_support.country"  Curacao                                         .  
     "_pdbx_audit_support.country"  Cyprus                                          .  
     "_pdbx_audit_support.country"  "Czech Republic"                                .  
     "_pdbx_audit_support.country"  Denmark                                         .  
     "_pdbx_audit_support.country"  Djibouti                                        .  
     "_pdbx_audit_support.country"  Dominica                                        .  
     "_pdbx_audit_support.country"  "Dominican Republic"                            .  
     "_pdbx_audit_support.country"  Ecuador                                         .  
     "_pdbx_audit_support.country"  Egypt                                           .  
     "_pdbx_audit_support.country"  "El Salvador"                                   .  
     "_pdbx_audit_support.country"  "Equatorial Guinea"                             .  
     "_pdbx_audit_support.country"  Eritrea                                         .  
     "_pdbx_audit_support.country"  Estonia                                         .  
     "_pdbx_audit_support.country"  Ethiopia                                        .  
     "_pdbx_audit_support.country"  "European Union"                                .  
     "_pdbx_audit_support.country"  "Falkland Islands (Malvinas)"                   .  
     "_pdbx_audit_support.country"  "Faroe Islands"                                 .  
     "_pdbx_audit_support.country"  Fiji                                            .  
     "_pdbx_audit_support.country"  Finland                                         .  
     "_pdbx_audit_support.country"  France                                          .  
     "_pdbx_audit_support.country"  "French Guiana"                                 .  
     "_pdbx_audit_support.country"  "French Polynesia"                              .  
     "_pdbx_audit_support.country"  "French Southern Territories"                   .  
     "_pdbx_audit_support.country"  Gabon                                           .  
     "_pdbx_audit_support.country"  Gambia                                          .  
     "_pdbx_audit_support.country"  Georgia                                         .  
     "_pdbx_audit_support.country"  Germany                                         .  
     "_pdbx_audit_support.country"  Ghana                                           .  
     "_pdbx_audit_support.country"  Gibraltar                                       .  
     "_pdbx_audit_support.country"  Greece                                          .  
     "_pdbx_audit_support.country"  Greenland                                       .  
     "_pdbx_audit_support.country"  Grenada                                         .  
     "_pdbx_audit_support.country"  Guadeloupe                                      .  
     "_pdbx_audit_support.country"  Guam                                            .  
     "_pdbx_audit_support.country"  Guatemala                                       .  
     "_pdbx_audit_support.country"  Guernsey                                        .  
     "_pdbx_audit_support.country"  Guinea                                          .  
     "_pdbx_audit_support.country"  Guinea-Bissau                                   .  
     "_pdbx_audit_support.country"  Guyana                                          .  
     "_pdbx_audit_support.country"  Haiti                                           .  
     "_pdbx_audit_support.country"  "Heard Island And Mcdonald Islands"             .  
     "_pdbx_audit_support.country"  "Holy See (Vatican City State)"                 .  
     "_pdbx_audit_support.country"  Honduras                                        .  
     "_pdbx_audit_support.country"  "Hong Kong"                                     .  
     "_pdbx_audit_support.country"  Hungary                                         .  
     "_pdbx_audit_support.country"  Iceland                                         .  
     "_pdbx_audit_support.country"  India                                           .  
     "_pdbx_audit_support.country"  Indonesia                                       .  
     "_pdbx_audit_support.country"  "Iran, Islamic Republic Of"                     .  
     "_pdbx_audit_support.country"  Iraq                                            .  
     "_pdbx_audit_support.country"  Ireland                                         .  
     "_pdbx_audit_support.country"  "Isle Of Man"                                   .  
     "_pdbx_audit_support.country"  Israel                                          .  
     "_pdbx_audit_support.country"  Italy                                           .  
     "_pdbx_audit_support.country"  Jamaica                                         .  
     "_pdbx_audit_support.country"  Jersey                                          .  
     "_pdbx_audit_support.country"  Jordan                                          .  
     "_pdbx_audit_support.country"  Kazakhstan                                      .  
     "_pdbx_audit_support.country"  Kenya                                           .  
     "_pdbx_audit_support.country"  Kiribati                                        .  
     "_pdbx_audit_support.country"  "Korea, Democratic People's Republic Of"        .  
     "_pdbx_audit_support.country"  "Korea, Republic Of"                            .  
     "_pdbx_audit_support.country"  Kuwait                                          .  
     "_pdbx_audit_support.country"  Kyrgyzstan                                      .  
     "_pdbx_audit_support.country"  "Lao People's Democratic Republic"              .  
     "_pdbx_audit_support.country"  Latvia                                          .  
     "_pdbx_audit_support.country"  Lebanon                                         .  
     "_pdbx_audit_support.country"  Lesotho                                         .  
     "_pdbx_audit_support.country"  Liberia                                         .  
     "_pdbx_audit_support.country"  Libya                                           .  
     "_pdbx_audit_support.country"  Liechtenstein                                   .  
     "_pdbx_audit_support.country"  Lithuania                                       .  
     "_pdbx_audit_support.country"  Luxembourg                                      .  
     "_pdbx_audit_support.country"  Macao                                           .  
     "_pdbx_audit_support.country"  Macedonia                                       .  
     "_pdbx_audit_support.country"  Madagascar                                      .  
     "_pdbx_audit_support.country"  Malawi                                          .  
     "_pdbx_audit_support.country"  Malaysia                                        .  
     "_pdbx_audit_support.country"  Maldives                                        .  
     "_pdbx_audit_support.country"  Mali                                            .  
     "_pdbx_audit_support.country"  Malta                                           .  
     "_pdbx_audit_support.country"  "Marshall Islands"                              .  
     "_pdbx_audit_support.country"  Martinique                                      .  
     "_pdbx_audit_support.country"  Mauritania                                      .  
     "_pdbx_audit_support.country"  Mauritius                                       .  
     "_pdbx_audit_support.country"  Mayotte                                         .  
     "_pdbx_audit_support.country"  Mexico                                          .  
     "_pdbx_audit_support.country"  "Micronesia, Federated States Of"               .  
     "_pdbx_audit_support.country"  "Moldova, Republic Of"                          .  
     "_pdbx_audit_support.country"  Monaco                                          .  
     "_pdbx_audit_support.country"  Mongolia                                        .  
     "_pdbx_audit_support.country"  Montenegro                                      .  
     "_pdbx_audit_support.country"  Montserrat                                      .  
     "_pdbx_audit_support.country"  Morocco                                         .  
     "_pdbx_audit_support.country"  Mozambique                                      .  
     "_pdbx_audit_support.country"  Myanmar                                         .  
     "_pdbx_audit_support.country"  Namibia                                         .  
     "_pdbx_audit_support.country"  Nauru                                           .  
     "_pdbx_audit_support.country"  Nepal                                           .  
     "_pdbx_audit_support.country"  Netherlands                                     .  
     "_pdbx_audit_support.country"  "New Caledonia"                                 .  
     "_pdbx_audit_support.country"  "New Zealand"                                   .  
     "_pdbx_audit_support.country"  Nicaragua                                       .  
     "_pdbx_audit_support.country"  Niger                                           .  
     "_pdbx_audit_support.country"  Nigeria                                         .  
     "_pdbx_audit_support.country"  Niue                                            .  
     "_pdbx_audit_support.country"  "Norfolk Island"                                .  
     "_pdbx_audit_support.country"  "Northern Mariana Islands"                      .  
     "_pdbx_audit_support.country"  Norway                                          .  
     "_pdbx_audit_support.country"  Oman                                            .  
     "_pdbx_audit_support.country"  Pakistan                                        .  
     "_pdbx_audit_support.country"  Palau                                           .  
     "_pdbx_audit_support.country"  "Palestinian Territory"                         .  
     "_pdbx_audit_support.country"  Panama                                          .  
     "_pdbx_audit_support.country"  "Papua New Guinea"                              .  
     "_pdbx_audit_support.country"  Paraguay                                        .  
     "_pdbx_audit_support.country"  Peru                                            .  
     "_pdbx_audit_support.country"  Philippines                                     .  
     "_pdbx_audit_support.country"  Pitcairn                                        .  
     "_pdbx_audit_support.country"  Poland                                          .  
     "_pdbx_audit_support.country"  Portugal                                        .  
     "_pdbx_audit_support.country"  "Puerto Rico"                                   .  
     "_pdbx_audit_support.country"  Qatar                                           .  
     "_pdbx_audit_support.country"  Reunion                                         .  
     "_pdbx_audit_support.country"  Romania                                         .  
     "_pdbx_audit_support.country"  "Russian Federation"                            .  
     "_pdbx_audit_support.country"  Rwanda                                          .  
     "_pdbx_audit_support.country"  "Saint Barthelemy"                              .  
     "_pdbx_audit_support.country"  "Saint Helena, Ascension And Tristan Da Cunha"  .  
     "_pdbx_audit_support.country"  "Saint Kitts And Nevis"                         .  
     "_pdbx_audit_support.country"  "Saint Lucia"                                   .  
     "_pdbx_audit_support.country"  "Saint Martin (French Part)"                    .  
     "_pdbx_audit_support.country"  "Saint Pierre And Miquelon"                     .  
     "_pdbx_audit_support.country"  "Saint Vincent And The Grenadines"              .  
     "_pdbx_audit_support.country"  Samoa                                           .  
     "_pdbx_audit_support.country"  "San Marino"                                    .  
     "_pdbx_audit_support.country"  "Sao Tome And Principe"                         .  
     "_pdbx_audit_support.country"  "Saudi Arabia"                                  .  
     "_pdbx_audit_support.country"  Senegal                                         .  
     "_pdbx_audit_support.country"  Serbia                                          .  
     "_pdbx_audit_support.country"  Seychelles                                      .  
     "_pdbx_audit_support.country"  "Sierra Leone"                                  .  
     "_pdbx_audit_support.country"  Singapore                                       .  
     "_pdbx_audit_support.country"  "Sint Maarten (Dutch Part)"                     .  
     "_pdbx_audit_support.country"  Slovakia                                        .  
     "_pdbx_audit_support.country"  Slovenia                                        .  
     "_pdbx_audit_support.country"  "Solomon Islands"                               .  
     "_pdbx_audit_support.country"  Somalia                                         .  
     "_pdbx_audit_support.country"  "South Africa"                                  .  
     "_pdbx_audit_support.country"  "South Georgia And The South Sandwich Islands"  .  
     "_pdbx_audit_support.country"  "South Sudan"                                   .  
     "_pdbx_audit_support.country"  Spain                                           .  
     "_pdbx_audit_support.country"  "Sri Lanka"                                     .  
     "_pdbx_audit_support.country"  Sudan                                           .  
     "_pdbx_audit_support.country"  Suriname                                        .  
     "_pdbx_audit_support.country"  "Svalbard And Jan Mayen"                        .  
     "_pdbx_audit_support.country"  Swaziland                                       .  
     "_pdbx_audit_support.country"  Sweden                                          .  
     "_pdbx_audit_support.country"  Switzerland                                     .  
     "_pdbx_audit_support.country"  "Syrian Arab Republic"                          .  
     "_pdbx_audit_support.country"  Taiwan                                          .  
     "_pdbx_audit_support.country"  Tajikistan                                      .  
     "_pdbx_audit_support.country"  "Tanzania, United Republic Of"                  .  
     "_pdbx_audit_support.country"  Thailand                                        .  
     "_pdbx_audit_support.country"  Timor-Leste                                     .  
     "_pdbx_audit_support.country"  Togo                                            .  
     "_pdbx_audit_support.country"  Tokelau                                         .  
     "_pdbx_audit_support.country"  Tonga                                           .  
     "_pdbx_audit_support.country"  "Trinidad And Tobago"                           .  
     "_pdbx_audit_support.country"  Tunisia                                         .  
     "_pdbx_audit_support.country"  Turkey                                          .  
     "_pdbx_audit_support.country"  Turkmenistan                                    .  
     "_pdbx_audit_support.country"  "Turks And Caicos Islands"                      .  
     "_pdbx_audit_support.country"  Tuvalu                                          .  
     "_pdbx_audit_support.country"  Uganda                                          .  
     "_pdbx_audit_support.country"  Ukraine                                         .  
     "_pdbx_audit_support.country"  "United Arab Emirates"                          .  
     "_pdbx_audit_support.country"  "United States Minor Outlying Islands"          .  
     "_pdbx_audit_support.country"  Uruguay                                         .  
     "_pdbx_audit_support.country"  Uzbekistan                                      .  
     "_pdbx_audit_support.country"  Vanuatu                                         .  
     "_pdbx_audit_support.country"  "Venezuela, Bolivarian Republic Of"             .  
     "_pdbx_audit_support.country"  "Viet Nam"                                      .  
     "_pdbx_audit_support.country"  "Virgin Islands, British"                       .  
     "_pdbx_audit_support.country"  "Virgin Islands, U.S."                          .  
     "_pdbx_audit_support.country"  "Wallis And Futuna"                             .  
     "_pdbx_audit_support.country"  "Western Sahara"                                .  
     "_pdbx_audit_support.country"  Yemen                                           .  
     "_pdbx_audit_support.country"  Zambia                                          .  
     "_pdbx_audit_support.country"  Zimbabwe                                        .  
   #
save_
#
save__pdbx_audit_support.grant_number
   _item_description.description  "              The grant number associated with this source of support."
   #
   _item.name            "_pdbx_audit_support.grant_number"
   _item.category_id     pdbx_audit_support
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_audit_support.details
   _item_description.description  "              Additional details regarding the funding of this entry"
   #
   _item.name            "_pdbx_audit_support.details"
   _item.category_id     pdbx_audit_support
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_audit_support.details"
   #
save_
#
save__pdbx_audit_support.ordinal
   _item_description.description  "              A unique sequential integer identifier for each source of support for this entry."
   #
   _item.name            "_pdbx_audit_support.ordinal"
   _item.category_id     pdbx_audit_support
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save__struct_conn.pdbx_ptnr1_atom_stereo_config
   _item_description.description  "              The chiral configuration of the first atom making the linkage."
   #
   _item.name            "_struct_conn.pdbx_ptnr1_atom_stereo_config"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__struct_conn.pdbx_ptnr1_leaving_atom_id
   _item_description.description  "              The leaving atom that is removed from first atom making the linkage."
   #
   _item.name            "_struct_conn.pdbx_ptnr1_leaving_atom_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr1_leaving_atom_id"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__struct_conn.pdbx_ptnr2_atom_stereo_config
   _item_description.description  "              The chiral configuration of the second atom making the linkage."
   #
   _item.name            "_struct_conn.pdbx_ptnr2_atom_stereo_config"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__struct_conn.pdbx_ptnr2_leaving_atom_id
   _item_description.description  
;              The leaving atom that is removed from second atom making the linkage.
;

   #
   _item.name            "_struct_conn.pdbx_ptnr2_leaving_atom_id"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_struct_conn.pdbx_ptnr2_leaving_atom_id"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__struct_conn.pdbx_role
   _item_description.description  "              The chemical or structural role of the interaction"
   #
   _item.name            "_struct_conn.pdbx_role"
   _item.category_id     struct_conn
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_examples.case
     N-Glycosylation  
     O-Glycosylation  
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     N-Glycosylation  .  
     O-Glycosylation  .  
     S-Glycosylation  .  
     C-Mannosylation  .  
   #
save_
#
save_pdbx_entity_branch_list
   _category.description     
;              Data items in the PDBX_ENTITY_BRANCH_LIST category specify the list
               of monomers in a branched entity.  Allowance is made for the possibility
               of microheterogeneity in a sample by allowing a given sequence
               number to be correlated with more than one monomer ID. The
               corresponding ATOM_SITE entries should reflect this
               heterogeneity.
;

   _category.id              pdbx_entity_branch_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_entity_branch_list.entity_id"  
     "_pdbx_entity_branch_list.num"  
     "_pdbx_entity_branch_list.comp_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
     branch_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
    _pdbx_entity_branch_list.entity_id
    _pdbx_entity_branch_list.num
    _pdbx_entity_branch_list.comp_id
    _pdbx_entity_branch_list.hetero
    2 1  NAG   n
    2 2  GAL   n
    2 3  FUC   n
    2 4  FUC   n
;

   #
save_
#
save__pdbx_entity_branch_list.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_entity_branch_list.entity_id"
   _item.category_id     pdbx_entity_branch_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_branch_list.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_entity_branch_list.hetero
   _item_description.description  
;              A flag to indicate whether this monomer in the entity is
               heterogeneous in sequence.
;

   #
   _item.name            "_pdbx_entity_branch_list.hetero"
   _item.category_id     pdbx_entity_branch_list
   _item.mandatory_code  no
   #
   _item_default.value  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "sequence is not heterogeneous at this monomer"  
     n    'abbreviation for "no"'  
     yes  "sequence is heterogeneous at this monomer"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__pdbx_entity_branch_list.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp.id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_entity_branch_list.comp_id"
   _item.category_id     pdbx_entity_branch_list
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_entity_branch_list.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_entity_branch_list.num
   _item_description.description  
;              The value pair  _pdbx_entity_branch_list.num and _pdbx_entity_branch_list.comp_id
               must uniquely identify a record in the PDBX_ENTITY_BRANCH_LIST list.
;

   #
   _item.name            "_pdbx_entity_branch_list.num"
   _item.category_id     pdbx_entity_branch_list
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save_pdbx_entity_branch_link
   _category.description     
;              Data items in the PDBX_ENTITY_BRANCH_LINK category give details about
               the linkages between components within a branched entity.
;

   _category.id              pdbx_entity_branch_link
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_branch_link.link_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
     branch_group     
   #
   _category_examples.detail  
;
    Example 1 - base on PDB entry 2WMG
;

   _category_examples.case    
;
    loop_
    _pdbx_entity_branch_link.link_id
    _pdbx_entity_branch_link.entity_id
    _pdbx_entity_branch_link.entity_branch_list_num_1
    _pdbx_entity_branch_link.comp_id_1
    _pdbx_entity_branch_link.atom_id_1
    _pdbx_entity_branch_link.leaving_atom_id_1
    _pdbx_entity_branch_link.atom_stereo_config_1
    _pdbx_entity_branch_link.entity_branch_list_num_2
    _pdbx_entity_branch_link.comp_id_2
    _pdbx_entity_branch_link.atom_id_2
    _pdbx_entity_branch_link.leaving_atom_id_2
    _pdbx_entity_branch_link.atom_stereo_config_2
    _pdbx_entity_branch_link.value_order
    _pdbx_entity_branch_link.details
    1 2 1 NAG O4 HO4 ? 2 GAL C1 O1 R sing ?
    2 2 2 GAL O2 HO2 ? 3 FUC C1 O1 R sing ?
    3 2 1 NAG O3 HO3 ? 4 FUC C1 O1 R sing ?
;

   #
save_
#
save__pdbx_entity_branch_link.link_id
   _item_description.description  
;              The value of _pdbx_entity_branch_link.link_id uniquely identifies
               linkages within the branched entity.
;

   #
   _item.name            "_pdbx_entity_branch_link.link_id"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_entity_branch_link.details
   _item_description.description  "              A description of special aspects of this linkage."
   #
   _item.name            "_pdbx_entity_branch_link.details"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_entity_branch_link.entity_id
   _item_description.description  
;              The entity id for this branched entity.

               This data item is a pointer to _pdbx_entity_branch_list.entity_id
               in the PDBX_ENTITY_BRANCH_LIST category.
;

   #
   _item.name            "_pdbx_entity_branch_link.entity_id"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_branch_link.entity_id"
   _item_linked.parent_name  "_pdbx_entity_branch_list.entity_id"
   #
save_
#
save__pdbx_entity_branch_link.entity_branch_list_num_1
   _item_description.description  
;              The component number for the first component making the linkage.

               This data item is a pointer to _pdbx_entity_branch_list.num
               in the PDBX_ENTITY_BRANCH_LIST category.
;

   #
   _item.name            "_pdbx_entity_branch_link.entity_branch_list_num_1"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_entity_branch_link.entity_branch_list_num_1"
   _item_linked.parent_name  "_pdbx_entity_branch_list.num"
   #
save_
#
save__pdbx_entity_branch_link.entity_branch_list_num_2
   _item_description.description  
;              The component number for the second component making the linkage.

               This data item is a pointer to _pdbx_entity_branch_list.num
               in the PDBX_ENTITY_BRANCH_LIST category.
;

   #
   _item.name            "_pdbx_entity_branch_link.entity_branch_list_num_2"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_entity_branch_link.entity_branch_list_num_2"
   _item_linked.parent_name  "_pdbx_entity_branch_list.num"
   #
save_
#
save__pdbx_entity_branch_link.comp_id_1
   _item_description.description  
;              The component identifier for the first component making the linkage.

               This data item is a pointer to _pdbx_entity_branch_list.comp_id
               in the PDBX_ENTITY_BRANCH_LIST category.
;

   #
   _item.name            "_pdbx_entity_branch_link.comp_id_1"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_entity_branch_link.comp_id_2
   _item_description.description  
;              The component identifier for the second component making the linkage.

               This data item is a pointer to _pdbx_entity_branch_list.comp_id
               in the PDBX_ENTITY_BRANCH_LIST category.
;

   #
   _item.name            "_pdbx_entity_branch_link.comp_id_2"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_entity_branch_link.atom_id_1
   _item_description.description  "              The atom identifier/name for the first atom making the linkage."
   #
   _item.name            "_pdbx_entity_branch_link.atom_id_1"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_entity_branch_link.atom_id_1"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_entity_branch_link.leaving_atom_id_1
   _item_description.description  
;              The leaving atom identifier/name bonded to the first atom making the linkage.
;

   #
   _item.name            "_pdbx_entity_branch_link.leaving_atom_id_1"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_entity_branch_link.leaving_atom_id_1"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_entity_branch_link.atom_stereo_config_1
   _item_description.description  "              The chiral configuration of the first atom making the linkage."
   #
   _item.name            "_pdbx_entity_branch_link.atom_stereo_config_1"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__pdbx_entity_branch_link.atom_id_2
   _item_description.description  "              The atom identifier/name for the second atom making the linkage."
   #
   _item.name            "_pdbx_entity_branch_link.atom_id_2"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_entity_branch_link.atom_id_2"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_entity_branch_link.leaving_atom_id_2
   _item_description.description  "              The leaving atom identifier/name bonded to the second atom making the linkage."
   #
   _item.name            "_pdbx_entity_branch_link.leaving_atom_id_2"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_entity_branch_link.leaving_atom_id_2"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_entity_branch_link.atom_stereo_config_2
   _item_description.description  "              The chiral configuration of the second atom making the linkage."
   #
   _item.name            "_pdbx_entity_branch_link.atom_stereo_config_2"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  N
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     R  "rectus - right handed configuration"  
     S  "sinister - left handed configuration"  
     N  none  
   #
save_
#
save__pdbx_entity_branch_link.value_order
   _item_description.description  "              The bond order target for the chemical linkage."
   #
   _item.name            "_pdbx_entity_branch_link.value_order"
   _item.category_id     pdbx_entity_branch_link
   _item.mandatory_code  no
   #
   _item_default.value  sing
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     sing  "single bond"  
     doub  "double bond"  
     trip  "triple bond"  
     quad  "quadruple bond"  
     arom  "aromatic bond"  
     poly  "polymeric bond"  
     delo  "delocalised double bond"  
     pi    "pi bond"  
   #
save_
#
save_pdbx_entity_branch
   _category.description     
;              Data items in the PDBX_ENTITY_BRANCH category specify the list
               of branched entities and the type.
;

   _category.id              pdbx_entity_branch
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_branch.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
     branch_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_entity_branch.entity_id
    _pdbx_entity_branch.type
      2  oligosaccharide
;

   #
save_
#
save__pdbx_entity_branch.entity_id
   _item_description.description  
;              The entity id for this branched entity.

               This data item is a pointer to _entity.id
;

   #
   _item.name            "_pdbx_entity_branch.entity_id"
   _item.category_id     pdbx_entity_branch
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_branch.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_entity_branch.type
   _item_description.description  "              The type of this branched oligosaccharide."
   #
   _item.name            "_pdbx_entity_branch.type"
   _item.category_id     pdbx_entity_branch
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_enumeration.value   oligosaccharide
   _item_enumeration.detail  .
   #
save_
#
save_pdbx_branch_scheme
   _category.description     
;              The PDBX_BRANCH_SCHEME category provides residue level nomenclature
  	       mapping for branch chain entities.
;

   _category.id              pdbx_branch_scheme
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_branch_scheme.asym_id"  
     "_pdbx_branch_scheme.entity_id"  
     "_pdbx_branch_scheme.num"  
     "_pdbx_branch_scheme.mon_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     entity_group     
     pdbx_group       
     branch_group     
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
     loop_
     _pdbx_branch_scheme.asym_id
     _pdbx_branch_scheme.entity_id
     _pdbx_branch_scheme.mon_id
     _pdbx_branch_scheme.num
     _pdbx_branch_scheme.pdb_asym_id
     _pdbx_branch_scheme.pdb_mon_id
     _pdbx_branch_scheme.pdb_seq_num
     _pdbx_branch_scheme.auth_mon_id
     _pdbx_branch_scheme.auth_asym_id
     _pdbx_branch_scheme.auth_seq_num
     _pdbx_branch_scheme.hetero
     B  2 NAG 1 B NAG 1  NAG A 1592 n
     B  2 GAL 2 B GAL 2  GAL A 1591 n
     B  2 FUC 3 B FUC 3  FUC A 1590 n
     B  2 FUC 4 B FUC 4  FUC A 1593 n
;

   #
save_
#
save__pdbx_branch_scheme.entity_id
   _item_description.description  "              This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_branch_scheme.entity_id"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_branch_scheme.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_branch_scheme.hetero
   _item_description.description  
;              A flag to indicate whether this monomer in the entity is
               heterogeneous in sequence.
;

   #
   _item.name            "_pdbx_branch_scheme.hetero"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  no
   #
   _item_default.value  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     no   "sequence is not heterogeneous at this monomer"  
     n    'abbreviation for "no"'  
     yes  "sequence is heterogeneous at this monomer"  
     y    'abbreviation for "yes"'  
   #
save_
#
save__pdbx_branch_scheme.asym_id
   _item_description.description  "    Pointer to _atom_site.label_asym_id."
   #
   _item.name            "_pdbx_branch_scheme.asym_id"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_branch_scheme.asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   loop_
   _item_examples.case
     1    
     A    
     2B3  
   #
save_
#
save__pdbx_branch_scheme.mon_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_comp_id in the
               PDBX_ENTITY_BRANCH_LIST category.
;

   #
   _item.name            "_pdbx_branch_scheme.mon_id"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_branch_scheme.mon_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_branch_scheme.num
   _item_description.description  
;              This data item is a pointer to _pdbx_entity_branch_list.num in the
               PDBX_ENTITY_BRANCH_LIST category.

;

   #
   _item.name            "_pdbx_branch_scheme.num"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_branch_scheme.num"
   _item_linked.parent_name  "_pdbx_entity_branch_list.num"
   #
save_
#
save__pdbx_branch_scheme.pdb_asym_id
   _item_description.description  
;              This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_branch_scheme.pdb_asym_id"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_branch_scheme.pdb_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_branch_scheme.pdb_seq_num
   _item_description.description  
;              This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_branch_scheme.pdb_seq_num"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_branch_scheme.pdb_seq_num"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_branch_scheme.pdb_ins_code
   _item_description.description  
;              This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_branch_scheme.pdb_ins_code"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_branch_scheme.pdb_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_branch_scheme.pdb_mon_id
   _item_description.description  
;              This data item is a pointer to _atom_site.auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_branch_scheme.pdb_mon_id"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_branch_scheme.pdb_mon_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_branch_scheme.auth_asym_id
   _item_description.description  
;              This data item is a pointer to _atom_site.pdbx_auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_branch_scheme.auth_asym_id"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_branch_scheme.auth_seq_num
   _item_description.description  
;              This data item is a pointer to _atom_site.pdbx_auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_branch_scheme.auth_seq_num"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_branch_scheme.auth_mon_id
   _item_description.description  
;              This data item is a pointer to _atom_site.pdbx_auth_comp_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_branch_scheme.auth_mon_id"
   _item.category_id     pdbx_branch_scheme
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__entity_name_com.pdbx_provenance
   _item_description.description  "              Provides the provenance of the name in the _entity_name_com.name field"
   #
   _item.name            "_entity_name_com.pdbx_provenance"
   _item.category_id     entity_name_com
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     UNIPROT  "UniProt provided"  
     AUTHOR   "Author provided"  
   #
save_
#
save_pdbx_chem_comp_related
   _category.description     "PDBX_CHEM_COMP_RELATED describes the relationship between two chemical components."
   _category.id              pdbx_chem_comp_related
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_related.comp_id"  
     "_pdbx_chem_comp_related.related_comp_id"  
     "_pdbx_chem_comp_related.relationship_type"  
   #
   loop_
   _category_group.id
     inclusive_group             
     pdbx_group                  
     chem_comp_group             
     chem_comp_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_chem_comp_related.comp_id             SGN
    _pdbx_chem_comp_related.related_comp_id     GLC
    _pdbx_chem_comp_related.relationship_type   "Carbohydrate core"
    _pdbx_chem_comp_related.details             ?
;

   #
save_
#
save__pdbx_chem_comp_related.comp_id
   _item_description.description  "The chemical component for which this relationship applies."
   #
   _item.name            "_pdbx_chem_comp_related.comp_id"
   _item.category_id     pdbx_chem_comp_related
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_related.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_chem_comp_related.related_comp_id
   _item_description.description  "The related chemical component for which this chemical component is based."
   #
   _item.name            "_pdbx_chem_comp_related.related_comp_id"
   _item.category_id     pdbx_chem_comp_related
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_chem_comp_related.relationship_type
   _item_description.description  "Describes the type of relationship"
   #
   _item.name            "_pdbx_chem_comp_related.relationship_type"
   _item.category_id     pdbx_chem_comp_related
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Carbohydrate core"  "References a common core carbohydrate structure"  
     Precursor            "The related component is a precursor for this one"  
   #
save_
#
save__pdbx_chem_comp_related.details
   _item_description.description  "Describes the type of relationship"
   #
   _item.name            "_pdbx_chem_comp_related.details"
   _item.category_id     pdbx_chem_comp_related
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_chem_comp_atom_related
   _category.description     "PDBX_CHEM_COMP_ATOM_RELATED provides atom level nomenclature mapping between two related chemical components."
   _category.id              pdbx_chem_comp_atom_related
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_atom_related.comp_id"  
     "_pdbx_chem_comp_atom_related.ordinal"  
     "_pdbx_chem_comp_atom_related.related_comp_id"  
   #
   loop_
   _category_group.id
     inclusive_group             
     pdbx_group                  
     chem_comp_group             
     chem_comp_dictionary_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_chem_comp_atom_related.ordinal
    _pdbx_chem_comp_atom_related.comp_id
    _pdbx_chem_comp_atom_related.atom_id
    _pdbx_chem_comp_atom_related.related_comp_id
    _pdbx_chem_comp_atom_related.related_atom_id
    _pdbx_chem_comp_atom_related.related_type
     1 SGN C1    GLC C1   'Carbohydrate core'
     2 SGN C2    GLC C2   'Carbohydrate core'
     3 SGN C3    GLC C3   'Carbohydrate core'
     4 SGN C4    GLC C4   'Carbohydrate core'
     5 SGN C5    GLC C5   'Carbohydrate core'
     6 SGN C6    GLC C6   'Carbohydrate core'
     7 SGN N     GLC ?    'Carbohydrate core'
     8 SGN O1    GLC O1   'Carbohydrate core'
     9 SGN O3    GLC O3   'Carbohydrate core'
    10 SGN O4    GLC O4   'Carbohydrate core'
    11 SGN O5    GLC O5   'Carbohydrate core'
    12 SGN O6    GLC O6   'Carbohydrate core'
    13 SGN S1    GLC ?    'Carbohydrate core'
    14 SGN O1S   GLC ?    'Carbohydrate core'
    15 SGN O2S   GLC ?    'Carbohydrate core'
    16 SGN O3S   GLC ?    'Carbohydrate core'
    17 SGN S2    GLC ?    'Carbohydrate core'
    18 SGN O4S   GLC ?    'Carbohydrate core'
    19 SGN O5S   GLC ?    'Carbohydrate core'
    20 SGN O6S   GLC ?    'Carbohydrate core'
    21 SGN H1    GLC H1   'Carbohydrate core'
    22 SGN H2    GLC H2   'Carbohydrate core'
    23 SGN H3    GLC H3   'Carbohydrate core'
    24 SGN H4    GLC H4   'Carbohydrate core'
    25 SGN H5    GLC H5   'Carbohydrate core'
    26 SGN H61   GLC H61  'Carbohydrate core'
    27 SGN H62   GLC H62  'Carbohydrate core'
    28 SGN HN    GLC ?    'Carbohydrate core'
    29 SGN HO1   GLC HO1  'Carbohydrate core'
    30 SGN HO3   GLC HO3  'Carbohydrate core'
    31 SGN HO4   GLC HO4  'Carbohydrate core'
    32 SGN HOS3  GLC ?    'Carbohydrate core'
    33 SGN HOS6  GLC ?    'Carbohydrate core'
    #
;

   #
save_
#
save__pdbx_chem_comp_atom_related.comp_id
   _item_description.description  "The chemical component for which this relationship applies."
   #
   _item.name            "_pdbx_chem_comp_atom_related.comp_id"
   _item.category_id     pdbx_chem_comp_atom_related
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_related.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
save_
#
save__pdbx_chem_comp_atom_related.related_comp_id
   _item_description.description  "The related chemical component for which this chemical component is based."
   #
   _item.name            "_pdbx_chem_comp_atom_related.related_comp_id"
   _item.category_id     pdbx_chem_comp_atom_related
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_chem_comp_atom_related.ordinal
   _item_description.description  
;
               An ordinal index for this category
;

   #
   _item.name            "_pdbx_chem_comp_atom_related.ordinal"
   _item.category_id     pdbx_chem_comp_atom_related
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_chem_comp_atom_related.atom_id
   _item_description.description  
;              The atom identifier/name for the atom mapping
;

   #
   _item.name            "_pdbx_chem_comp_atom_related.atom_id"
   _item.category_id     pdbx_chem_comp_atom_related
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_related.atom_id"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_chem_comp_atom_related.related_atom_id
   _item_description.description  "              The atom identifier/name for the atom mapping in the related chemical component"
   #
   _item.name            "_pdbx_chem_comp_atom_related.related_atom_id"
   _item.category_id     pdbx_chem_comp_atom_related
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
save_
#
save__pdbx_chem_comp_atom_related.related_type
   _item_description.description  "Describes the type of relationship"
   #
   _item.name            "_pdbx_chem_comp_atom_related.related_type"
   _item.category_id     pdbx_chem_comp_atom_related
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Carbohydrate core"  "References a core carbohydrate structure"  
     Precursor            "The related component is a precursor for this one"  
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_related.related_type"
   _item_linked.parent_name  "_pdbx_chem_comp_related.relationship_type"
   #
save_
#
save__chem_comp_atom.pdbx_stnd_atom_id
   _item_description.description  
;              A standard identifier for the atom. This data item is used when
               IUPAC/IUBMB nomenclature exists for labeling atoms.
;

   #
   _item.name            "_chem_comp_atom.pdbx_stnd_atom_id"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_chem_comp_atom.pdbx_stnd_atom_id"
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]
   _item_description.description  
;             Principal axis 1 (X component) of ellipsoid fitted to the
              diffraction cut-off surface. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_sub_category.id          unit_vector
   _item_sub_category.pdbx_label  aniso_axis_1
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_axis_1_ortho[1]"                    gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_axis_1_ortho[1]"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]
   _item_description.description  
;             Principal axis 1 (Y component) of ellipsoid fitted to the
              diffraction cut-off surface. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_sub_category.id          unit_vector
   _item_sub_category.pdbx_label  aniso_axis_1
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_axis_1_ortho[2]"                    gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_axis_1_ortho[2]"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]
   _item_description.description  
;             Principal axis 1 (Z component) of ellipsoid fitted to the
              diffraction cut-off surface. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_sub_category.id          unit_vector
   _item_sub_category.pdbx_label  aniso_axis_1
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_axis_1_ortho[3]"                    gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_axis_1_ortho[3]"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]
   _item_description.description  
;             Principal axis 2 (X component) of ellipsoid fitted to the
              diffraction cut-off surface. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_sub_category.id          unit_vector
   _item_sub_category.pdbx_label  aniso_axis_2
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_axis_2_ortho[1]"                    gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_axis_2_ortho[1]"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]
   _item_description.description  
;             Principal axis 2 (Y component) of ellipsoid fitted to the
              diffraction cut-off surface. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_sub_category.id          unit_vector
   _item_sub_category.pdbx_label  aniso_axis_2
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_axis_2_ortho[2]"                    gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_axis_2_ortho[2]"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]
   _item_description.description  
;             Principal axis 2 (Z component) of ellipsoid fitted to the
              diffraction cut-off surface. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_sub_category.id          unit_vector
   _item_sub_category.pdbx_label  aniso_axis_2
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_axis_2_ortho[3]"                    gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_axis_2_ortho[3]"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]
   _item_description.description  
;             Principal axis 3 (X component) of ellipsoid fitted to the
              diffraction cut-off surface. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_sub_category.id          unit_vector
   _item_sub_category.pdbx_label  aniso_axis_3
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_axis_3_ortho[1]"                    gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_axis_3_ortho[1]"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]
   _item_description.description  
;             Principal axis 3 (Y component) of ellipsoid fitted to the
              diffraction cut-off surface. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_sub_category.id          unit_vector
   _item_sub_category.pdbx_label  aniso_axis_3
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_axis_3_ortho[2]"                    gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_axis_3_ortho[2]"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]
   _item_description.description  
;             Principal axis 3 (Z component) of ellipsoid fitted to the
              diffraction cut-off surface. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_sub_category.id          unit_vector
   _item_sub_category.pdbx_label  aniso_axis_3
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_axis_3_ortho[3]"                    gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_axis_3_ortho[3]"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_1
   _item_description.description  
;             Anisotropic diffraction limit along principal axis 1 (of
              ellipsoid fitted to the diffraction cut-off surface).
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_1"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_diffrn_limit_1"       gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_1"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_2
   _item_description.description  
;             Anisotropic diffraction limit along principal axis 2 (of
              ellipsoid fitted to the diffraction cut-off surface)
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_2"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_diffrn_limit_2"       gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_2"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_diffraction_limit_3
   _item_description.description  
;             Anisotropic diffraction limit along principal axis 3 (of
              ellipsoid fitted to the diffraction cut-off surface)
;

   #
   _item.name            "_reflns.pdbx_aniso_diffraction_limit_3"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_aniso_diffrn_limit_3"       gphl-proc-extension.dic        0.0  
     "_reflns.gphl_aniso_diffraction_limit_3"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]
   _item_description.description  
;             X component of the first eigenvector of the diffraction
              anisotropy tensor. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_sub_category.id
   _item_sub_category.pdbx_label
     unit_vector         aniso_B_tensor_1  
     eigendecomposition  aniso_B_tensor    
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvector_1_ortho[1]"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]
   _item_description.description  
;             Y component of the first eigenvector of the diffraction
              anisotropy tensor. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_sub_category.id
   _item_sub_category.pdbx_label
     unit_vector         aniso_B_tensor_1  
     eigendecomposition  aniso_B_tensor    
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvector_1_ortho[2]"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]
   _item_description.description  
;             Z component of the first eigenvector of the diffraction
              anisotropy tensor. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_sub_category.id
   _item_sub_category.pdbx_label
     unit_vector         aniso_B_tensor_1  
     eigendecomposition  aniso_B_tensor    
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvector_1_ortho[3]"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]
   _item_description.description  
;             X component of the second eigenvector of the diffraction
              anisotropy tensor. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_sub_category.id
   _item_sub_category.pdbx_label
     unit_vector         aniso_B_tensor_2  
     eigendecomposition  aniso_B_tensor    
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvector_2_ortho[1]"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]
   _item_description.description  
;             Y component of the second eigenvector of the diffraction
              anisotropy tensor. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_sub_category.id
   _item_sub_category.pdbx_label
     unit_vector         aniso_B_tensor_2  
     eigendecomposition  aniso_B_tensor    
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvector_2_ortho[2]"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]
   _item_description.description  
;             Z component of the second eigenvector of the diffraction
              anisotropy tensor. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_sub_category.id
   _item_sub_category.pdbx_label
     unit_vector         aniso_B_tensor_2  
     eigendecomposition  aniso_B_tensor    
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvector_2_ortho[3]"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]
   _item_description.description  
;             X component of the third eigenvector of the diffraction
              anisotropy tensor. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_sub_category.id
   _item_sub_category.pdbx_label
     unit_vector         aniso_B_tensor_3  
     eigendecomposition  aniso_B_tensor    
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvector_3_ortho[1]"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]
   _item_description.description  
;             Y component of the third eigenvector of the diffraction
              anisotropy tensor. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_sub_category.id
   _item_sub_category.pdbx_label
     unit_vector         aniso_B_tensor_3  
     eigendecomposition  aniso_B_tensor    
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvector_3_ortho[2]"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]
   _item_description.description  
;             Z component of the third eigenvector of the diffraction
              anisotropy tensor. The applicable orthogonalization
              convention is that specified by
              _reflns.pdbx_orthogonalization_convention.
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_sub_category.id
   _item_sub_category.pdbx_label
     unit_vector         aniso_B_tensor_3  
     eigendecomposition  aniso_B_tensor    
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvector_3_ortho[3]"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvalue_1
   _item_description.description  
;             Eigen-B-factor along the first eigenvector of the
              diffraction anisotropy tensor
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvalue_1"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _item_sub_category.id          eigendecomposition
   _item_sub_category.pdbx_label  aniso_B_tensor
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvalue_1"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvalue_2
   _item_description.description  
;             Eigen-B-factor along the second eigenvector of the
              diffraction anisotropy tensor
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvalue_2"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _item_sub_category.id          eigendecomposition
   _item_sub_category.pdbx_label  aniso_B_tensor
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvalue_2"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_aniso_B_tensor_eigenvalue_3
   _item_description.description  
;             Eigen-B-factor along the third eigenvector of the
              diffraction anisotropy tensor
;

   #
   _item.name            "_reflns.pdbx_aniso_B_tensor_eigenvalue_3"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_squared
   #
   _item_sub_category.id          eigendecomposition
   _item_sub_category.pdbx_label  aniso_B_tensor
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns.gphl_aniso_B_tensor_eigenvalue_3"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_orthogonalization_convention
   _item_description.description  
;             Description of orthogonalization convention used. The
              notation can make use of unit cell axes "a", "b" and "c"
              and the reciprocal unit cell axes "astar", "bstar" and
              "cstar". Upper case letters "X", "Y" and "Z" denote the
              orthogonal axes, while lower case "x" stands for "cross
              product".
;

   #
   _item.name            "_reflns.pdbx_orthogonalization_convention"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_enumeration.value   pdb
   _item_enumeration.detail  "X along a, Y along (cstar x a), Z along cstar, with origins conincident"
   #
   _item_aliases.alias_name  "_reflns.gphl_orthogonalization_convention"
   _item_aliases.dictionary  gphl-proc-aniso-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_percent_possible_ellipsoidal
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique data
               within the intersection of (1) a sphere (defined by the
               diffraction limits, _reflns.d_resolution_high and
               _reflns.d_resolution_low) and (2) the ellipsoid
               (described by __reflns.pdbx_aniso_diffraction_limit_*
               items), relative to all possible symmetry-unique
               reflections within that intersection.
;

   #
   _item.name            "_reflns.pdbx_percent_possible_ellipsoidal"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_percent_possible_ellipsoidal_obs"  gphl-proc-extension.dic        0.0  
     "_reflns.gphl_percent_possible_ellipsoidal_obs"  gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_percent_possible_spherical
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique data
               within the sphere defined by the diffraction limits
               (_reflns.d_resolution_high and
               _reflns.d_resolution_low) relative to all possible
               symmetry-unique reflections within that sphere.

               In the absence of an anisotropy description this is
               identical to _reflns.percent_possible_obs.
;

   #
   _item.name            "_reflns.pdbx_percent_possible_spherical"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_percent_possible_spherical_obs"  gphl-proc-extension.dic        0.0  
     "_reflns.gphl_percent_possible_spherical"      gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_percent_possible_ellipsoidal_anomalous
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique
               anomalous difference data within the intersection of
               (1) a sphere (defined by the diffraction limits,
               _reflns.d_resolution_high and _reflns.d_resolution_low)
               and (2) the ellipsoid (described by
               __reflns.pdbx_aniso_diffraction_limit_* items),
               relative to all possible symmetry-unique anomalous
               difference data within that intersection.
;

   #
   _item.name            "_reflns.pdbx_percent_possible_ellipsoidal_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_percent_possible_ellipsoidal_obs_anomalous"  gphl-proc-extension.dic        0.0  
     "_reflns.gphl_percent_possible_ellipsoidal_anomalous"      gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_percent_possible_spherical_anomalous
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique
               anomalous difference data within the sphere defined by
               the diffraction limits (_reflns.d_resolution_high and
               _reflns.d_resolution_low) relative to all possible
               symmetry-unique anomalous difference data within that
               sphere.

               In the absence of an anisotropy description this is
               identical to _reflns.pdbx_percent_possible_anomalous.
;

   #
   _item.name            "_reflns.pdbx_percent_possible_spherical_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_percent_possible_spherical_obs_anomalous"  gphl-proc-extension.dic        0.0  
     "_reflns.gphl_percent_possible_spherical_anomalous"      gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns_shell.pdbx_percent_possible_ellipsoidal
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique data
               within the intersection of (1) a spherical shell
               (defined by its diffraction limits,
               _reflns_shell.d_resolution_high and
               _reflns_shell.d_resolution_low) and (2) the ellipsoid
               (described by __reflns.pdbx_aniso_diffraction_limit_*
               items), relative to all possible symmetry-unique
               reflections within that intersection.
;

   #
   _item.name            "_reflns_shell.pdbx_percent_possible_ellipsoidal"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns_shell.gphl_percent_possible_ellipsoidal_all"  gphl-proc-extension.dic        0.0  
     "_reflns_shell.gphl_percent_possible_ellipsoidal"      gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns_shell.pdbx_percent_possible_spherical
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique data
               within the spherical shell defined by its diffraction
               limits (_reflns_shell.d_resolution_high and
               _reflns_shell.d_resolution_low) relative to all
               possible symmetry-unique reflections within that shell.

               In the absence of an anisotropy description this is
               identical to _reflns_shell.percent_possible_all.
;

   #
   _item.name            "_reflns_shell.pdbx_percent_possible_spherical"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns_shell.gphl_percent_possible_spherical_all"  gphl-proc-extension.dic        0.0  
     "_reflns_shell.gphl_percent_possible_spherical"      gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique
               anomalous difference data within the intersection of
               (1) a spherical shell (defined by its diffraction
               limits, _reflns_shell.d_resolution_high and
               _reflns_shell.d_resolution_low) and (2) the ellipsoid
               (described by __reflns.pdbx_aniso_diffraction_limit_*
               items), relative to all possible symmetry-unique
               anomalous difference data within that intersection.
;

   #
   _item.name            "_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns_shell.gphl_percent_possible_ellipsoidal_obs_anomalous"  gphl-proc-extension.dic        0.0  
     "_reflns_shell.gphl_percent_possible_ellipsoidal_anomalous"      gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns_shell.pdbx_percent_possible_spherical_anomalous
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique
               anomalous difference data within the spherical shell
               defined by its diffraction limits
               (_reflns_shell.d_resolution_high and
               _reflns_shell.d_resolution_low) relative to all
               possible symmetry-unique anomalous difference data
               within that shell.

               In the absence of an anisotropy description this is
               identical to _reflns.pdbx_percent_possible_anomalous.
;

   #
   _item.name            "_reflns_shell.pdbx_percent_possible_spherical_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns_shell.gphl_percent_possible_spherical_obs_anomalous"  gphl-proc-extension.dic        0.0  
     "_reflns_shell.gphl_percent_possible_spherical"                gphl-proc-aniso-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_redundancy_anomalous
   _item_description.description  
;              The overall redundancy of anomalous difference data
               within the sphere defined by the diffraction limits
               (_reflns.d_resolution_high and
               _reflns.d_resolution_low), i.e. data for which
               intensities for both instances of a Friedel pair are
               available for an acentric reflection.
;

   #
   _item.name            "_reflns.pdbx_redundancy_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_reflns.gphl_redundancy_anomalous"
   _item_aliases.dictionary  gphl-proc-anomalous-stats-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_CC_half_anomalous
   _item_description.description  
;              The overall correlation coefficient between two randomly
               chosen half-sets of anomalous intensity differences,
               I(+)-I(-) for anomalous data within the sphere defined
               by the diffraction limits (_reflns.d_resolution_high and
               _reflns.d_resolution_low), i.e. data for which
               intensities for both instances of a Friedel pair are
               available for an acentric reflection.
;

   #
   _item.name            "_reflns.pdbx_CC_half_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns.gphl_CC_half_anomalous"
   _item_aliases.dictionary  gphl-proc-anomalous-stats-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_absDiff_over_sigma_anomalous
   _item_description.description  
;              The overall mean ratio of absolute anomalous intensity
               differences to their standard deviation within the
               sphere defined by the diffraction limits
               (_reflns.d_resolution_high and
               _reflns.d_resolution_low) and using data for which
               intensities for both instances of a Friedel pair are
               available for an acentric reflection.

                    |Dano|
                 -------------
                  sigma(Dano)

               with

                 Dano        = I(+) - I(-)
                 sigma(Dano) = sqrt( sigma(I(+))^2 + sigma(I(-))^2 )
;

   #
   _item.name            "_reflns.pdbx_absDiff_over_sigma_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns.gphl_absDiff_over_sigma_anomalous"
   _item_aliases.dictionary  gphl-proc-anomalous-stats-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_percent_possible_anomalous
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique
               anomalous difference data within the sphere defined by
               the diffraction limits (_reflns.d_resolution_high and
               _reflns.d_resolution_low) relative to all possible
               symmetry-unique anomalous difference data within that
               sphere.
;

   #
   _item.name            "_reflns.pdbx_percent_possible_anomalous"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns.gphl_percent_possible_obs_anomalous"  gphl-proc-extension.dic                  0.0  
     "_reflns.gphl_percent_possible_anomalous"      gphl-proc-anomalous-stats-extension.dic  0.0  
   #
save_
#
save__reflns_shell.pdbx_redundancy_anomalous
   _item_description.description  
;              The redundancy of anomalous difference data within the
               spherical shell (defined by its diffraction limits
               _reflns_shell.d_resolution_high and
               _reflns_shell.d_resolution_low), i.e. data for which
               intensities for both instances of a Friedel pair are
               available for an acentric reflection.
;

   #
   _item.name            "_reflns_shell.pdbx_redundancy_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_reflns_shell.gphl_redundancy_anomalous"
   _item_aliases.dictionary  gphl-proc-anomalous-stats-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns_shell.pdbx_CC_half_anomalous
   _item_description.description  
;              The correlation coefficient within the spherical shell
               (defined by its diffraction limits
               _reflns_shell.d_resolution_high and
               _reflns_shell.d_resolution_low) between two randomly
               chosen half-sets of anomalous intensity differences,
               I(+)-I(-) for anomalous data, i.e. data for which
               intensities for both instances of a Friedel pair are
               available for an acentric reflection.
;

   #
   _item.name            "_reflns_shell.pdbx_CC_half_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
   _item_aliases.alias_name  "_reflns_shell.gphl_CC_half_anomalous"
   _item_aliases.dictionary  gphl-proc-anomalous-stats-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns_shell.pdbx_absDiff_over_sigma_anomalous
   _item_description.description  
;              The mean ratio of absolute anomalous intensity
               differences to their standard deviation within the
               spherical shell (defined by its diffraction limits
               _reflns_shell.d_resolution_high and
               _reflns_shell.d_resolution_low).

                    |Dano|
                 -------------
                  sigma(Dano)

               with

                 Dano        = I(+) - I(-)
                 sigma(Dano) = sqrt( sigma(I(+))^2 + sigma(I(-))^2 )
;

   #
   _item.name            "_reflns_shell.pdbx_absDiff_over_sigma_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0  0.0  
     0.0    .  
   #
   _item_aliases.alias_name  "_reflns_shell.gphl_absDiff_over_sigma_anomalous"
   _item_aliases.dictionary  gphl-proc-anomalous-stats-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns_shell.pdbx_percent_possible_anomalous
   _item_description.description  
;              Completeness (as a percentage) of symmetry-unique
               anomalous difference data within the spherical shell
               defined by its diffraction limits
               (_reflns_shell.d_resolution_high and
               _reflns_shell.d_resolution_low) relative to all
               possible symmetry-unique anomalous difference data
               within that shell.
;

   #
   _item.name            "_reflns_shell.pdbx_percent_possible_anomalous"
   _item.category_id     reflns_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
   loop_
   _item_aliases.alias_name
   _item_aliases.dictionary
   _item_aliases.version
     "_reflns_shell.gphl_percent_possible_obs_anomalous"  gphl-proc-extension.dic                  0.0  
     "_reflns_shell.gphl_percent_possible_anomalous"      gphl-proc-anomalous-stats-extension.dic  0.0  
   #
save_
#
save__reflns.pdbx_observed_signal_threshold
   _item_description.description  
;             The threshold value for _refln.pdbx_signal as used to
              define the status of an individual reflection according
              to the description in _refln.pdbx_signal_status.
;

   #
   _item.name            "_reflns.pdbx_observed_signal_threshold"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_reflns.gphl_observed_signal_threshold"
   _item_aliases.dictionary  gphl-proc-signal-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_signal_type
   _item_description.description  
;             Type of signal used for
              _reflns.pdbx_observed_signal_threshold and _refln.pdbx_signal

              In the enumeration details:

                 Imean is the inverse-variance weighted mean intensity of all
                 measurements for a given symmetry-unique reflection

                 Ihalf is the inverse-variance weighted mean intensity of a
                 random half-selection of all measurements for a
                 given symmetry-unique reflection
;

   #
   _item.name            "_reflns.pdbx_signal_type"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "local <I/sigmaI>"  "Local weighted average Imean/sigma(Imean)"  
     "local wCC_half"    "Local weighted Pearson product-moment correlation coefficient of Ihalf/sigma(Imean) values"  
   #
   _item_aliases.alias_name  "_reflns.gphl_signal_type"
   _item_aliases.dictionary  gphl-proc-signal-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_signal_details
   _item_description.description  
;             Further details about the calculation of the values
              assigned to _refln.pdbx_signal
;

   #
   _item.name            "_reflns.pdbx_signal_details"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_aliases.alias_name  "_reflns.gphl_signal_details"
   _item_aliases.dictionary  gphl-proc-signal-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__reflns.pdbx_signal_software_id
   _item_description.description  "              The software used to calculate the values of _refln.pdbx_signal"
   #
   _item.name            "_reflns.pdbx_signal_software_id"
   _item.category_id     reflns
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_linked.child_name   "_reflns.pdbx_signal_software_id"
   _item_linked.parent_name  "_software.name"
   #
   _item_aliases.alias_name  "_reflns.gphl_signal_details"
   _item_aliases.dictionary  gphl-proc-signal-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save_pdbx_refln_signal_binning
   _category.description     
;              The binning of the per-reflection signal generated by the
               software specified by _reflns.pdbx_signal_software_id.
               If any reflections have a signal >= to the highest threshold
               specified, an additional bin should be inferred to hold them.
;

   _category.id              pdbx_refln_signal_binning
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_refln_signal_binning.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     refln_group      
   #
   _category_examples.detail  
;
    Examples 1 - based on an internal STARANISO run
;

   _category_examples.case    
;
     loop_
     _pdbx_refln_signal_binning.ordinal
     _pdbx_refln_signal_binning.upper_threshold
     1     1.20
     2     7.22
     3    19.00
     4    36.81
     5    48.87
     6    53.84
     7    57.69
;

   #
save_
#
save__pdbx_refln_signal_binning.ordinal
   _item_description.description  
;              The ordinal number of the bin, ordered from lowest signal
               to highest.
;

   #
   _item.name            "_pdbx_refln_signal_binning.ordinal"
   _item.category_id     pdbx_refln_signal_binning
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_range.minimum  0
   _item_range.maximum  .
   #
   _item_aliases.alias_name  "_gphl_refln_signal_binning.ordinal"
   _item_aliases.dictionary  gphl-proc-signal-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__pdbx_refln_signal_binning.upper_threshold
   _item_description.description  "              The upper (exclusive) threshold of the bin."
   #
   _item.name            "_pdbx_refln_signal_binning.upper_threshold"
   _item.category_id     pdbx_refln_signal_binning
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_gphl_refln_signal_binning.upper_threshold"
   _item_aliases.dictionary  gphl-proc-signal-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__refln.pdbx_signal
   _item_description.description  
;              The signal value for this reflection as defined by
               _reflns.pdbx_signal_type and _reflns.pdbx_signal_details
               as calculated by _reflns.pdbx_signal_software_id.
;

   #
   _item.name            "_refln.pdbx_signal"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_refln.gphl_signal"
   _item_aliases.dictionary  gphl-proc-signal-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__refln.pdbx_signal_status
   _item_description.description  
;              The status of a reflection related to _refln.pdbx_signal.

               A measured reflection counts as observed if:
                  _refln.pdbx_signal >= _reflns.pdbx_observed_signal_threshold
               and unobserved if:
                  _refln.pdbx_signal <  _reflns.pdbx_observed_signal_threshold

               An unmeasured but observable reflection is one that has not
               been measured, but the data processing has determined that it
               would have been expected to be observed had it been measured.

               An unmeasured and unobservable reflection is one that the data
               processing has determined would not have been expected to be
               observed.

               In datasets in which _refln.pdbx_signal has been populated, a null
               (?) value for this item indicates an unmeasured reflection for
               which it is not known whether it is observable or not.
;

   #
   _item.name            "_refln.pdbx_signal_status"
   _item.category_id     refln
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _pdbx_item_enumeration_details.closed_flag  yes
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     m  "Measured reflection"  
     o  "Unmeasured but observable reflection"  
     u  "Unmeasured and unobservable reflection"  
   #
   _item_aliases.alias_name  "_refln.gphl_signal"
   _item_aliases.dictionary  gphl-proc-signal-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__diffrn_refln.pdbx_detector_x
   _item_description.description  
;              Detector coordinate (in pixels) along the X-direction
               for this reflection. This is often the position where
               the calculated reflection centroid is predicted to occur.

               The detector X-direction is most often along the fast
               changing array index of the 2D diffraction array, while
               the Y-coordinate is along the slow changing array
               index.
;

   #
   _item.name            "_diffrn_refln.pdbx_detector_x"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_diffrn_refln.gphl_detector_x"
   _item_aliases.dictionary  gphl-proc-unmerged-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__diffrn_refln.pdbx_detector_y
   _item_description.description  
;              Detector coordinate (in pixels) along the Y-direction
               for this reflection. This is often the position where
               the calculated reflection centroid is predicted to occur.

               The detector X-direction is most often along the fast
               changing array index of the 2D diffraction array, while
               the Y-coordinate is along the slow changing array
               index.
;

   #
   _item.name            "_diffrn_refln.pdbx_detector_y"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_aliases.alias_name  "_diffrn_refln.gphl_detector_y"
   _item_aliases.dictionary  gphl-proc-unmerged-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__diffrn_refln.pdbx_rotation_angle
   _item_description.description  
;              The value of the angle around the scan axis for this
               reflection. This is often the scan angle at which the
               calculated reflection centroid is predicted to occur.
;

   #
   _item.name            "_diffrn_refln.pdbx_rotation_angle"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_aliases.alias_name  "_diffrn_refln.gphl_rotation_angle"
   _item_aliases.dictionary  gphl-proc-unmerged-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save__diffrn_refln.pdbx_scale_value
   _item_description.description  
;              The scale factor applied to an individual reflection
               intensity at the last scaling step before merging
               all measurements belonging to symmetry-unique
               reflections into a merged intensity.
;

   #
   _item.name            "_diffrn_refln.pdbx_scale_value"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_aliases.alias_name  "_diffrn_refln.gphl_scale_value"
   _item_aliases.dictionary  gphl-proc-unmerged-extension.dic
   _item_aliases.version     0.0
   #
save_
#
save_pdbx_sifts_xref_db
   _category.description     "pdbx_sifts_xref_db describes residue-level cross-references to external databases."
   _category.id              pdbx_sifts_xref_db
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_sifts_xref_db.entity_id"  
     "_pdbx_sifts_xref_db.asym_id"  
     "_pdbx_sifts_xref_db.seq_id_ordinal"  
     "_pdbx_sifts_xref_db.seq_id"  
   #
   loop_
   _category_group.id
     inclusive_group           
     pdbx_group                
     reference_sequence_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_sifts_xref_db.entity_id                  1
    _pdbx_sifts_xref_db.asym_id                    A
    _pdbx_sifts_xref_db.seq_id_ordinal             1
    _pdbx_sifts_xref_db.seq_id                     254
    _pdbx_sifts_xref_db.mon_id                     ILE
    _pdbx_sifts_xref_db.mon_id_one_letter_code     I
    _pdbx_sifts_xref_db.unp_res                    I
    _pdbx_sifts_xref_db.unp_num                    50
    _pdbx_sifts_xref_db.unp_acc                    P00720
    _pdbx_sifts_xref_db.unp_segment_id             1
    _pdbx_sifts_xref_db.unp_instance_id            1
    _pdbx_sifts_xref_db.res_type                   .
    _pdbx_sifts_xref_db.observed                   1
    _pdbx_sifts_xref_db.mh_id                      1
    _pdbx_sifts_xref_db.xref_db_name               Pfam
    _pdbx_sifts_xref_db.xref_db_acc                PF14843
    _pdbx_sifts_xref_db.xref_domain_name           .
    _pdbx_sifts_xref_db.xref_db_segment_id         1
    _pdbx_sifts_xref_db.xref_db_instance_id        1
;

   #
save_
#
save__pdbx_sifts_xref_db.entity_id
   _item_description.description  "   This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_sifts_xref_db.entity_id"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sifts_xref_db.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_sifts_xref_db.asym_id
   _item_description.description  
;   This data item is a pointer to _struct_asym.id in the
    STRUCT_ASYM category.
;

   #
   _item.name            "_pdbx_sifts_xref_db.asym_id"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sifts_xref_db.asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
   loop_
   _item_examples.case
     1    
     A    
     2B3  
   #
save_
#
save__pdbx_sifts_xref_db.seq_id_ordinal
   _item_description.description  
;    The value of pdbx_sifts_xref_db.seq_id_ordinal identifies a distinct residue specific cross-reference record
	 in the _pdbx_sifts_xref_db category.
;

   #
   _item.name            "_pdbx_sifts_xref_db.seq_id_ordinal"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_xref_db.seq_id
   _item_description.description  
;   This data item is an effective pointer to _entity_poly_seq.num in the
    ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_sifts_xref_db.seq_id"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_xref_db.mon_id
   _item_description.description  "    This data item is an effective pointer to _entity_poly_seq.mon_id."
   #
   _item.name            "_pdbx_sifts_xref_db.mon_id"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_sifts_xref_db.mon_id_one_letter_code
   _item_description.description  "   Describes the standard polymer component of _pdbx_sifts_xref_db.mon_id as one-letter code"
   #
   _item.name            "_pdbx_sifts_xref_db.mon_id_one_letter_code"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
   _item_examples.detail
     A  alanine  
     R  arginine  
     N  asparagine  
     D  "aspartic acid"  
     C  cysteine  
     Q  glutamine  
     E  "glutamic acid"  
     G  glycine  
     H  histidine  
     I  isoleucine  
     L  leucine  
     K  lysine  
     M  methionine  
     F  phenylalanine  
     P  proline  
     O  pyrrolysine  
     U  selenocysteine  
     S  serine  
     T  threonine  
     W  tryptophan  
     Y  tyrosine  
     V  valine  
     X  other  
   #
save_
#
save__pdbx_sifts_xref_db.unp_res
   _item_description.description  
;    Describes the residue type, in one-letter code, at the corresponding residue position
     of the related UniProt match
;

   #
   _item.name            "_pdbx_sifts_xref_db.unp_res"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
   _item_examples.detail
     A  alanine  
     R  arginine  
     N  asparagine  
     D  "aspartic acid"  
     C  cysteine  
     Q  glutamine  
     E  "glutamic acid"  
     G  glycine  
     H  histidine  
     I  isoleucine  
     L  leucine  
     K  lysine  
     M  methionine  
     F  phenylalanine  
     P  proline  
     U  selenocysteine  
     S  serine  
     T  threonine  
     W  tryptophan  
     Y  tyrosine  
     V  valine  
     X  other  
   #
save_
#
save__pdbx_sifts_xref_db.unp_num
   _item_description.description  
;   The sequence position of the UniProt entry that corresponds
    to the residue mapping.
;

   #
   _item.name            "_pdbx_sifts_xref_db.unp_num"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_xref_db.unp_acc
   _item_description.description  "   The UniProt accession code for the mapped entry"
   #
   _item.name            "_pdbx_sifts_xref_db.unp_acc"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_sifts_xref_db.unp_segment_id
   _item_description.description  
;   The pdbx_sifts_xref_db UniProt segment ID refers to the distinct contiguous residue-range segments with a
    UniProt residue mapping.
;

   #
   _item.name            "_pdbx_sifts_xref_db.unp_segment_id"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_xref_db.unp_instance_id
   _item_description.description  
;   The pdbx_sifts_xref_db UniProt instance ID refers to distinct UniProt residue mappings for a given
    position (i.e. the same segment, residue, asym, & entity).
;

   #
   _item.name            "_pdbx_sifts_xref_db.unp_instance_id"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_xref_db.res_type
   _item_description.description  
;   A description of the difference between the entity sequence position
    residue type and that in the mapped UniProt entry.
;

   #
   _item.name            "_pdbx_sifts_xref_db.res_type"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "engineered mutation"  
     "cloning artifact"  
     variant  
     "expression tag"  
     insertion  
     deletion  
     chromophore  
     linker  
     conflict  
     acetylation  
     amidation  
     "initiating methionine"  
     "modified residue"  
     microheterogeneity  
     "microheterogeneity/modified residue"  
   #
save_
#
save__pdbx_sifts_xref_db.observed
   _item_description.description  "   Describes whether or not a reside has atomic coordinates in the corresponding model."
   #
   _item.name            "_pdbx_sifts_xref_db.observed"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  yes
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
save_
#
save__pdbx_sifts_xref_db.mh_id
   _item_description.description  "   An index value corresponding to the instance of microheterogeneity per residue"
   #
   _item.name            "_pdbx_sifts_xref_db.mh_id"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_xref_db.xref_db_name
   _item_description.description  "   The name of additional external databases with residue level mapping."
   #
   _item.name            "_pdbx_sifts_xref_db.xref_db_name"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_sifts_xref_db.xref_db_acc
   _item_description.description  "   The accession code related to the additional external database entry."
   #
   _item.name            "_pdbx_sifts_xref_db.xref_db_acc"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_sifts_xref_db.xref_domain_name
   _item_description.description  "   The domain name defined by the external database."
   #
   _item.name            "_pdbx_sifts_xref_db.xref_domain_name"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_sifts_xref_db.xref_db_segment_id
   _item_description.description  
;   The pdbx_sifts_xref_db xref segment ID refers to a distinct contiguous residue-range segment for a
    mapping to a specific external database.
;

   #
   _item.name            "_pdbx_sifts_xref_db.xref_db_segment_id"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_xref_db.xref_db_instance_id
   _item_description.description  "   The instance identifier defined by the external database."
   #
   _item.name            "_pdbx_sifts_xref_db.xref_db_instance_id"
   _item.category_id     pdbx_sifts_xref_db
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save_pdbx_sifts_xref_db_segments
   _category.description     "pdbx_sifts_xref_db_segments describes residue-range based cross-references to external databases."
   _category.id              pdbx_sifts_xref_db_segments
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_sifts_xref_db_segments.entity_id"  
     "_pdbx_sifts_xref_db_segments.asym_id"  
     "_pdbx_sifts_xref_db_segments.xref_db"  
     "_pdbx_sifts_xref_db_segments.xref_db_acc"  
     "_pdbx_sifts_xref_db_segments.segment_id"  
     "_pdbx_sifts_xref_db_segments.instance_id"  
     "_pdbx_sifts_xref_db_segments.seq_id_start"  
     "_pdbx_sifts_xref_db_segments.seq_id_end"  
   #
   loop_
   _category_group.id
     inclusive_group           
     pdbx_group                
     reference_sequence_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_sifts_xref_db_segments.entity_id         1
    _pdbx_sifts_xref_db_segments.asym_id           A
    _pdbx_sifts_xref_db_segments.xref_db           SCOP2B
    _pdbx_sifts_xref_db_segments.xref_db_acc       8102030
    _pdbx_sifts_xref_db_segments.domain_name       SF
    _pdbx_sifts_xref_db_segments.segment_id        1
    _pdbx_sifts_xref_db_segments.instance_id       1
    _pdbx_sifts_xref_db_segments.seq_id_start      26
    _pdbx_sifts_xref_db_segments.seq_id_end        252
;

   #
save_
#
save__pdbx_sifts_xref_db_segments.entity_id
   _item_description.description  "   This data item is a pointer to _entity.id in the ENTITY category."
   #
   _item.name            "_pdbx_sifts_xref_db_segments.entity_id"
   _item.category_id     pdbx_sifts_xref_db_segments
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sifts_xref_db_segments.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_sifts_xref_db_segments.asym_id
   _item_description.description  
;   This data item is a pointer to _struct_asym.id in the
    STRUCT_ASYM category.
;

   #
   _item.name            "_pdbx_sifts_xref_db_segments.asym_id"
   _item.category_id     pdbx_sifts_xref_db_segments
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sifts_xref_db_segments.asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
   loop_
   _item_examples.case
     1    
     A    
     2B3  
   #
save_
#
save__pdbx_sifts_xref_db_segments.xref_db
   _item_description.description  "   The name of additional external databases with range level mapping."
   #
   _item.name            "_pdbx_sifts_xref_db_segments.xref_db"
   _item.category_id     pdbx_sifts_xref_db_segments
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_sifts_xref_db_segments.xref_db_acc
   _item_description.description  "   The accession code related to the external database entry."
   #
   _item.name            "_pdbx_sifts_xref_db_segments.xref_db_acc"
   _item.category_id     pdbx_sifts_xref_db_segments
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_sifts_xref_db_segments.domain_name
   _item_description.description  "   The domain name defined by the external database."
   #
   _item.name            "_pdbx_sifts_xref_db_segments.domain_name"
   _item.category_id     pdbx_sifts_xref_db_segments
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_sifts_xref_db_segments.segment_id
   _item_description.description  "   The segment identifier defined by the external database."
   #
   _item.name            "_pdbx_sifts_xref_db_segments.segment_id"
   _item.category_id     pdbx_sifts_xref_db_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_xref_db_segments.instance_id
   _item_description.description  "   The instance identifier defined by the external database."
   #
   _item.name            "_pdbx_sifts_xref_db_segments.instance_id"
   _item.category_id     pdbx_sifts_xref_db_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_xref_db_segments.seq_id_start
   _item_description.description  
;   The sequence position in the entity or biological unit described
    in the data block at which the segment alignment begins.

    This data item is a pointer to _entity_poly_seq.num in the
    ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_sifts_xref_db_segments.seq_id_start"
   _item.category_id     pdbx_sifts_xref_db_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_sifts_xref_db_segments.seq_id_start"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
save_
#
save__pdbx_sifts_xref_db_segments.seq_id_end
   _item_description.description  
;   The sequence position in the entity or biological unit described
    in the data block at which the segment alignment ends.

    This data item is a pointer to _entity_poly_seq.num in the
    ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_sifts_xref_db_segments.seq_id_end"
   _item.category_id     pdbx_sifts_xref_db_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_sifts_xref_db_segments.seq_id_end"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
save_
#
save_pdbx_sifts_unp_segments
   _category.description     "pdbx_sifts_unp_segments describes residue-range based cross-references specific to UniProt."
   _category.id              pdbx_sifts_unp_segments
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_sifts_unp_segments.entity_id"  
     "_pdbx_sifts_unp_segments.asym_id"  
     "_pdbx_sifts_unp_segments.unp_acc"  
     "_pdbx_sifts_unp_segments.segment_id"  
     "_pdbx_sifts_unp_segments.instance_id"  
   #
   loop_
   _category_group.id
     inclusive_group           
     pdbx_group                
     reference_sequence_group  
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    _pdbx_sifts_unp_segments.entity_id             1
    _pdbx_sifts_unp_segments.asym_id               A
    _pdbx_sifts_unp_segments.unp_acc               A0A5J6CYR6
    _pdbx_sifts_unp_segments.segment_id            1
    _pdbx_sifts_unp_segments.instance_id           1
    _pdbx_sifts_unp_segments.unp_start             2
    _pdbx_sifts_unp_segments.unp_end               238
    _pdbx_sifts_unp_segments.seq_id_start          26
    _pdbx_sifts_unp_segments.seq_id_end            260
    _pdbx_sifts_unp_segments.best_mapping          y
    _pdbx_sifts_unp_segments.identity              0.95
;

   #
save_
#
save__pdbx_sifts_unp_segments.entity_id
   _item_description.description  
;   This data item is a pointer to _entity_poly_seq.entity_id in the
    ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_sifts_unp_segments.entity_id"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sifts_unp_segments.entity_id"
   _item_linked.parent_name  "_entity_poly_seq.entity_id"
   #
save_
#
save__pdbx_sifts_unp_segments.asym_id
   _item_description.description  
;   This data item is a pointer to _struct_asym.id in the
    STRUCT_ASYM category.
;

   #
   _item.name            "_pdbx_sifts_unp_segments.asym_id"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_sifts_unp_segments.asym_id"
   _item_linked.parent_name  "_struct_asym.id"
   #
   loop_
   _item_examples.case
     1    
     A    
     2B3  
   #
save_
#
save__pdbx_sifts_unp_segments.unp_acc
   _item_description.description  "   The UniProt accession code related to the SIFTS segment mapping."
   #
   _item.name            "_pdbx_sifts_unp_segments.unp_acc"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_sifts_unp_segments.segment_id
   _item_description.description  "   The UniProt segment defined by the external database."
   #
   _item.name            "_pdbx_sifts_unp_segments.segment_id"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_unp_segments.instance_id
   _item_description.description  "   The UniProt instance identifier."
   #
   _item.name            "_pdbx_sifts_unp_segments.instance_id"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_unp_segments.unp_start
   _item_description.description  
;   The sequence position in the related UniProt entry
    at which the mapping alignment begins.
;

   #
   _item.name            "_pdbx_sifts_unp_segments.unp_start"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_unp_segments.unp_end
   _item_description.description  
;   The sequence position in the related UniProt entry
    at which the mapping alignment ends.
;

   #
   _item.name            "_pdbx_sifts_unp_segments.unp_end"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_sifts_unp_segments.seq_id_start
   _item_description.description  
;   The sequence position in the entity or biological unit described
    in the data block at which the UniProt alignment begins.
;

   #
   _item.name            "_pdbx_sifts_unp_segments.seq_id_start"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_sifts_unp_segments.seq_id_start"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
save_
#
save__pdbx_sifts_unp_segments.seq_id_end
   _item_description.description  
;   The sequence position in the entity or biological unit described
    in the data block at which the UniProt alignment ends.

    This data item is a pointer to _entity_poly_seq.num in the
    ENTITY_POLY_SEQ category.
;

   #
   _item.name            "_pdbx_sifts_unp_segments.seq_id_end"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_sifts_unp_segments.seq_id_end"
   _item_linked.parent_name  "_entity_poly_seq.num"
   #
save_
#
save__pdbx_sifts_unp_segments.best_mapping
   _item_description.description  
;   This code indicates whether the SIFTS UniProt accession and residue range was the best-scoring
    sequence match.
;

   #
   _item.name            "_pdbx_sifts_unp_segments.best_mapping"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  uchar1
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  Yes  
     N  No   
   #
save_
#
save__pdbx_sifts_unp_segments.identity
   _item_description.description  
;   The identity score reports on the sequence identity for the sequence defined by the entity start and end range
    compared to the sequence defined by start and end range of the related UniProt accession.
;

   #
   _item.name            "_pdbx_sifts_unp_segments.identity"
   _item.category_id     pdbx_sifts_unp_segments
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
save_
#
save__atom_site.pdbx_label_index
   _item_description.description  
;   This data item is an ordinal which identifies distinct chemical components in the atom_site category, both
    polymeric and non-polymeric.
;

   #
   _item.name            "_atom_site.pdbx_label_index"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__atom_site.pdbx_sifts_xref_db_name
   _item_description.description  "   The name of additional external databases with residue level mapping."
   #
   _item.name            "_atom_site.pdbx_sifts_xref_db_name"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__atom_site.pdbx_sifts_xref_db_acc
   _item_description.description  "   The accession code related to the additional external database entry."
   #
   _item.name            "_atom_site.pdbx_sifts_xref_db_acc"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__atom_site.pdbx_sifts_xref_db_num
   _item_description.description  
;   The sequence position of the external database entry that corresponds
    to the residue mapping defined by the SIFTS process.
;

   #
   _item.name            "_atom_site.pdbx_sifts_xref_db_num"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__atom_site.pdbx_sifts_xref_db_res
   _item_description.description  "    Describes the residue type of the given UniProt match"
   #
   _item.name            "_atom_site.pdbx_sifts_xref_db_res"
   _item.category_id     atom_site
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
   _item_examples.detail
     A  alanine  
     R  arginine  
     N  asparagine  
     D  "aspartic acid"  
     C  cysteine  
     Q  glutamine  
     E  "glutamic acid"  
     G  glycine  
     H  histidine  
     I  isoleucine  
     L  leucine  
     K  lysine  
     M  methionine  
     F  phenylalanine  
     P  proline  
     U  selenocysteine  
     S  serine  
     T  threonine  
     W  tryptophan  
     Y  tyrosine  
     V  valine  
     O  pyrrolysine  
     X  other  
   #
save_
#
save_pdbx_data_usage
   _category.description     
;    The PDBX_DATA_USAGE category provides information on licensing
     an disclaimers of the file it is in
;

   _category.id              pdbx_data_usage
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_data_usage.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
       loop_
       _pdbx_data_usage.id
       _pdbx_data_usage.type
       _pdbx_data_usage.details
       _pdbx_data_usage.url
       _pdbx_data_usage.name
       1 license "Data in this file are subject to CC0 creative commons license"
       https://creativecommons.org/share-your-work/public-domain/cc0 CC0
       2 disclaimer
       ; You have the right to use this file provided that the license
       remains intact
       ;
       ? ?
;

   #
save_
#
save__pdbx_data_usage.id
   _item_description.description  "              Uniquely identifies an data_usage"
   #
   _item.name            "_pdbx_data_usage.id"
   _item.category_id     pdbx_data_usage
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_data_usage.type
   _item_description.description  "              Describes the type of data_usage."
   #
   _item.name            "_pdbx_data_usage.type"
   _item.category_id     pdbx_data_usage
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  license
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     license     .  
     disclaimer  .  
   #
save_
#
save__pdbx_data_usage.details
   _item_description.description  "             Provides the details of usage for a particular type."
   #
   _item.name            "_pdbx_data_usage.details"
   _item.category_id     pdbx_data_usage
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_data_usage.url
   _item_description.description  
;             Provides the an optional url for more details of the
              particular type.
;

   #
   _item.name            "_pdbx_data_usage.url"
   _item.category_id     pdbx_data_usage
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_data_usage.name
   _item_description.description  "             An optional well known name for the _pdbx_usage_data."
   #
   _item.name            "_pdbx_data_usage.name"
   _item.category_id     pdbx_data_usage
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_entity_remapping
   _category.description     
;              When producing a biological assembly model file, data items in the pdbx_entity_remapping provide a mapping
               from the entity in original model file to this data file.
;

   _category.id              pdbx_entity_remapping
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_entity_remapping.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - 6vjo
;

   _category_examples.case    
;
       loop_
       _pdbx_entity_remapping.entity_id
       _pdbx_entity_remapping.orig_entity_id
       1 1
       2 2
       3 3
;

   #
save_
#
save__pdbx_entity_remapping.entity_id
   _item_description.description  "              Uniquely identifies an _entity.id in this data block."
   #
   _item.name            "_pdbx_entity_remapping.entity_id"
   _item.category_id     pdbx_entity_remapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_entity_remapping.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_entity_remapping.orig_entity_id
   _item_description.description  "              Uniquely identifies an _entity.id in the original model data block."
   #
   _item.name            "_pdbx_entity_remapping.orig_entity_id"
   _item.category_id     pdbx_entity_remapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_pdbx_chain_remapping
   _category.description     
;              When producing a biological assembly model file, data items in the pdbx_chain_remapping provide a mapping
               from the entity in original model file to this data file.
;

   _category.id              pdbx_chain_remapping
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chain_remapping.entity_id"  
     "_pdbx_chain_remapping.label_asym_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - 6vjo
;

   _category_examples.case    
;
loop_
_pdbx_chain_remapping.entity_id
_pdbx_chain_remapping.label_asym_id
_pdbx_chain_remapping.auth_asym_id
_pdbx_chain_remapping.orig_label_asym_id
_pdbx_chain_remapping.orig_auth_asym_id
_pdbx_chain_remapping.applied_operations
       1 A   A   A A 1
       2 B   B   B B 1
       1 A_2 A_2 A A 2
       2 B_2 B_2 B B 2
       1 A_3 A_3 A A 3
       2 B_3 B_3 B B 3
       3 C   A   C A 1
       3 D   B   D B 1
       3 C_2 A_2 C A 2
       3 D_2 B_2 D B 2
       3 C_3 A_3 C A 3
       3 D_3 B_3 D B 3
;

   #
save_
#
save__pdbx_chain_remapping.entity_id
   _item_description.description  "              Identifies an _entity.id in this data block."
   #
   _item.name            "_pdbx_chain_remapping.entity_id"
   _item.category_id     pdbx_chain_remapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_chain_remapping.entity_id"
   _item_linked.parent_name  "_entity.id"
   #
save_
#
save__pdbx_chain_remapping.label_asym_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_chain_remapping.label_asym_id"
   _item.category_id     pdbx_chain_remapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_chain_remapping.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_chain_remapping.auth_asym_id
   _item_description.description  
;              An alternative identifier for _atom_site.label_asym_id. Frequently the
               chain id.
;

   #
   _item.name            "_pdbx_chain_remapping.auth_asym_id"
   _item.category_id     pdbx_chain_remapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_chain_remapping.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_chain_remapping.orig_label_asym_id
   _item_description.description  
;              This data item is a pointer to _struct_asym.id in the
               STRUCT_ASYM category in the original model file.
;

   #
   _item.name            "_pdbx_chain_remapping.orig_label_asym_id"
   _item.category_id     pdbx_chain_remapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_chain_remapping.orig_auth_asym_id
   _item_description.description  
;              An alternative identifier for _atom_site.label_asym_id in the original
               model file. Frequently the author's chain id.
;

   #
   _item.name            "_pdbx_chain_remapping.orig_auth_asym_id"
   _item.category_id     pdbx_chain_remapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_chain_remapping.applied_operations
   _item_description.description  
;              The set of operations identified pdbx_struct_oper_list.id
               that were applied to original atom_site coordinates to produce
	       the coordinates in atom_site in this data block.
;

   #
   _item.name            "_pdbx_chain_remapping.applied_operations"
   _item.category_id     pdbx_chain_remapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_pdbx_initial_refinement_model
   _category.description     "              Data items in the pdbx_initial_refinement_model record the starting model(s) used in structure determination."
   _category.id              pdbx_initial_refinement_model
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_initial_refinement_model.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - hypothetical example
;

   _category_examples.case    
;
       _pdbx_initial_refinement_model.id               1
       _pdbx_initial_refinement_model.entity_id_list   1
       _pdbx_initial_refinement_model.type             'experimental model'
       _pdbx_initial_refinement_model.source_name      PDB
       _pdbx_initial_refinement_model.accession_code   3LTQ
;

   #
   _pdbx_category_context.type         EMDB_PUBLIC
   _pdbx_category_context.category_id  pdbx_initial_refinement_model
   #
save_
#
save__pdbx_initial_refinement_model.id
   _item_description.description  "              A unique identifier for the starting model record."
   #
   _item.name            "_pdbx_initial_refinement_model.id"
   _item.category_id     pdbx_initial_refinement_model
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_initial_refinement_model.entity_id_list
   _item_description.description  "              A comma separated list of entities reflecting the initial model used for refinement"
   #
   _item.name            "_pdbx_initial_refinement_model.entity_id_list"
   _item.category_id     pdbx_initial_refinement_model
   _item.mandatory_code  no
   #
   _item_type.code  entity_id_list
   #
   _pdbx_item_type.code  int_list
   #
   _pdbx_item_description.description  "A comma separated list of macromolecule entities in the current entry for which the specified initial refinement model was used."
   _pdbx_item_description.name         "_pdbx_initial_refinement_model.entity_id_list"
   #
save_
#
save__pdbx_initial_refinement_model.type
   _item_description.description  "              This item describes the type of the initial model was generated"
   #
   _item.name            "_pdbx_initial_refinement_model.type"
   _item.category_id     pdbx_initial_refinement_model
   _item.mandatory_code  yes
   #
   _pdbx_item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "in silico model"  
     "experimental model"  
     "integrative model"  
     other  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
     "_pdbx_initial_refinement_model.type"  "in silico model"  
     "_pdbx_initial_refinement_model.type"  "experimental model"  
     "_pdbx_initial_refinement_model.type"  "integrative model"  
   #
save_
#
save__pdbx_initial_refinement_model.source_name
   _item_description.description  "              This item identifies the resource of initial model used for refinement"
   #
   _item.name            "_pdbx_initial_refinement_model.source_name"
   _item.category_id     pdbx_initial_refinement_model
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     PDB           
     AlphaFold     
     Robetta       
     RoseTTAFold   
     ModelArchive  
     SwissModel    
     Modeller      
     ITasser       
     PDB-Dev       
     PHYRE         
     InsightII     
     Other         
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_initial_refinement_model.source_name"  PDB           .  
     "_pdbx_initial_refinement_model.source_name"  AlphaFold     .  
     "_pdbx_initial_refinement_model.source_name"  Robetta       .  
     "_pdbx_initial_refinement_model.source_name"  RoseTTAFold   .  
     "_pdbx_initial_refinement_model.source_name"  ModelArchive  .  
     "_pdbx_initial_refinement_model.source_name"  SwissModel    .  
     "_pdbx_initial_refinement_model.source_name"  Modeller      .  
     "_pdbx_initial_refinement_model.source_name"  ITasser       .  
     "_pdbx_initial_refinement_model.source_name"  PDB-Dev       .  
     "_pdbx_initial_refinement_model.source_name"  Other         .  
   #
save_
#
save__pdbx_initial_refinement_model.accession_code
   _item_description.description  
;              This item identifies an accession code of the resource where the initial model
               is used
;

   #
   _item.name            "_pdbx_initial_refinement_model.accession_code"
   _item.category_id     pdbx_initial_refinement_model
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_initial_refinement_model.details
   _item_description.description  "              A description of special aspects of the initial model"
   #
   _item.name            "_pdbx_initial_refinement_model.details"
   _item.category_id     pdbx_initial_refinement_model
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__em_3d_fitting.initial_refinement_model_id
   _item_description.description  
;    The value of _em_3d_fitting.initial_refinement_model_id itentifies the id
     in the _pdbx_initial_refinement_model
;

   #
   _item.name            "_em_3d_fitting.initial_refinement_model_id"
   _item.category_id     em_3d_fitting
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_em_3d_fitting.initial_refinement_model_id"
   #
save_
#
save__em_3d_fitting_list.chain_id
   _item_description.description  
; The ID of the biopolymer chain used for fitting, e.g., A.  Please note that
only one chain can be specified per instance.  If all chains of a particular
structure have been used for fitting, this field can be left blank.
;

   #
   _item.name            "_em_3d_fitting_list.chain_id"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  asym_id
   #
save_
#
save__em_3d_fitting_list.chain_residue_range
   _item_description.description  "  The residue ranges of the initial model used in this fitting."
   #
   _item.name            "_em_3d_fitting_list.chain_residue_range"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  int-range
   #
save_
#
save__em_3d_fitting_list.source_name
   _item_description.description  "              This item identifies the resource of initial model used for refinement"
   #
   _item.name            "_em_3d_fitting_list.source_name"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     PDB           
     AlphaFold     
     RoseTTAFold   
     ModelArchive  
     SwissModel    
     Modeller      
     ITasser       
     Other         
   #
save_
#
save__em_3d_fitting_list.type
   _item_description.description  "              This item describes the type of the initial model was generated"
   #
   _item.name            "_em_3d_fitting_list.type"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "in silico model"  
     "experimental model"  
     "integrative model"  
     other  
   #
save_
#
save__em_3d_fitting_list.accession_code
   _item_description.description  
;              This item identifies an accession code of the resource where the initial model
               is used
;

   #
   _item.name            "_em_3d_fitting_list.accession_code"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__em_3d_fitting_list.initial_refinement_model_id
   _item_description.description  
;    The value of _em_3d_fitting.initial_refinement_model_id itentifies the id
     in the _pdbx_initial_refinement_model
;

   #
   _item.name            "_em_3d_fitting_list.initial_refinement_model_id"
   _item.category_id     em_3d_fitting_list
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_em_3d_fitting_list.initial_refinement_model_id"
   _item_linked.parent_name  "_pdbx_initial_refinement_model.id"
   #
save_
#
save_pdbx_investigation
   _category.description     "              The PDBX_INVESTIGATION category provides a information of an investigation associated with this file."
   _category.id              pdbx_investigation
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_investigation.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
       _pdbx_investigation.id                 1
       _pdbx_investigation.type               'Fragment Screening'
       _pdbx_investigation.resource_name      PDB
       _pdbx_investigation.resource_accession FRAG_001
;

   #
save_
#
save__pdbx_investigation.id
   _item_description.description  "              Uniquely identifies an investigation"
   #
   _item.name            "_pdbx_investigation.id"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_investigation.type
   _item_description.description  "              Describes the type of investigation."
   #
   _item.name            "_pdbx_investigation.type"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Fragment Screening"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Fragment Screening"         .  
     "Crystallization Screening"  .  
   #
save_
#
save__pdbx_investigation.resource_name
   _item_description.description  "             The name of the resource archiving this investigation"
   #
   _item.name            "_pdbx_investigation.resource_name"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  PDB
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PDB   .  
     BMRB  .  
     EMDB  .  
   #
save_
#
save__pdbx_investigation.resource_accession
   _item_description.description  "             The accession used to identify this investigation"
   #
   _item.name            "_pdbx_investigation.resource_accession"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  FRAG_001
   #
save_
#
save__pdbx_investigation.details
   _item_description.description  "              Additional details relevant to the investigation."
   #
   _item.name            "_pdbx_investigation.details"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_admin
   _category.description     "  Administration-related data items"
   _category.id              emd_admin
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_admin.emd_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    
;
 _emd_admin.emd_id                  EMD-3200
 _emd_admin.current_status          REL
 _emd_admin.last_update             2011-05-22
 _emd_admin.deposition_date         2008-12-01
 _emd_admin.map_release_date        2009-12-01
 _emd_admin.details                 .
;

   #
save_
#
save__emd_admin.emd_id
   _item_description.description  "  EMD accession code"
   #
   _item.name            "_emd_admin.emd_id"
   _item.category_id     emd_admin
   _item.mandatory_code  yes
   #
   _item_type.code  emd_id
   #
save_
#
save__emd_admin.current_status
   _item_description.description  "   This data item indicates the current status of the entry."
   #
   _item.name            "_emd_admin.current_status"
   _item.category_id     emd_admin
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     PROC    
     WAIT    
     AUTH    
     REUP    
     REPL    
     AUXU    
     AUXS    
     AUCO    
     REFI    
     POLC    
     HPUB    
     HOLD    
     HOLD8W  
     REL     
     WDRN    
     OBS     
   #
save_
#
save__emd_admin.map_hold_date
   _item_description.description  "   Date when the map is due to be released after a specific hold period."
   #
   _item.name            "_emd_admin.map_hold_date"
   _item.category_id     emd_admin
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__emd_admin.last_update
   _item_description.description  "    date of last update to the file"
   #
   _item.name            "_emd_admin.last_update"
   _item.category_id     emd_admin
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__emd_admin.deposition_date
   _item_description.description  "    date of the entry deposition"
   #
   _item.name            "_emd_admin.deposition_date"
   _item.category_id     emd_admin
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__emd_admin.deposition_site
   _item_description.description  "    entry deposition site"
   #
   _item.name            "_emd_admin.deposition_site"
   _item.category_id     emd_admin
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     PDBE  
     RCSB  
     PDBJ  
     PDBC  
   #
save_
#
save__emd_admin.header_release_date
   _item_description.description  "    date of header information release for this entry"
   #
   _item.name            "_emd_admin.header_release_date"
   _item.category_id     emd_admin
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__emd_admin.map_release_date
   _item_description.description  "    date of map release for this entry"
   #
   _item.name            "_emd_admin.map_release_date"
   _item.category_id     emd_admin
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__emd_admin.obsoleted_date
   _item_description.description  "    date that map entry was obsoleted"
   #
   _item.name            "_emd_admin.obsoleted_date"
   _item.category_id     emd_admin
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__emd_admin.details
   _item_description.description  "   EMDB administration details"
   #
   _item.name            "_emd_admin.details"
   _item.category_id     emd_admin
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__emd_admin.title
   _item_description.description  "   Title for the EMDB entry."
   #
   _item.name            "_emd_admin.title"
   _item.category_id     emd_admin
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__emd_admin.replace_existing_entry_flag
   _item_description.description  
; Please indicate whether the current entry is intended to supersede a
previously released entry.  Please contact wwPDB annotation staff using the
"Communication" page if you have any questions regarding how to answer this
question.
;

   #
   _item.name            "_emd_admin.replace_existing_entry_flag"
   _item.category_id     emd_admin
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save_emd_author_list
   _category.description     "   Category to collect the authors of this entry"
   _category.id              emd_author_list
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_author_list.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;
    loop_
    _emd_author_list.ordinal
    _emd_author_list.author
    1 'Miller, A.'
    2 'Smith, J.T.'
;

   #
save_
#
save__emd_author_list.ordinal
   _item_description.description  "  ID 1 correspond to the main author of the entry"
   #
   _item.name            "_emd_author_list.ordinal"
   _item.category_id     emd_author_list
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_author_list.author
   _item_description.description  " Author of the EMDB entry. Please use PDB format, e.g., Taylor, T.G."
   #
   _item.name            "_emd_author_list.author"
   _item.category_id     emd_author_list
   _item.mandatory_code  yes
   #
   _item_type.code  author
   #
   _item_examples.case  "Taylor, D.J."
   #
save_
#
save__emd_author_list.identifier_ORCID
   _item_description.description  "    The Open Researcher and Contributor ID (ORCID)."
   #
   _item.name            "_emd_author_list.identifier_ORCID"
   _item.category_id     emd_author_list
   _item.mandatory_code  no
   #
   _item_type.code  orcid_id
   #
   _item_examples.case  0000-0002-6681-547X
   #
save_
#
save_emd_obsolete
   _category.description     "  List of EMD entries made obsolete by this entry."
   _category.id              emd_obsolete
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_obsolete.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_obsolete.id
   _item_description.description  "   Primary key"
   #
   _item.name            "_emd_obsolete.id"
   _item.category_id     emd_obsolete
   _item.mandatory_code  yes
   #
   _item_type.code  emd_id
   #
save_
#
save__emd_obsolete.date
   _item_description.description  "   Dated when the entry made obsolete the other entry"
   #
   _item.name            "_emd_obsolete.date"
   _item.category_id     emd_obsolete
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__emd_obsolete.entry
   _item_description.description  "   Entry made obsolete"
   #
   _item.name            "_emd_obsolete.entry"
   _item.category_id     emd_obsolete
   _item.mandatory_code  yes
   #
   _item_type.code  emd_id
   #
save_
#
save__emd_obsolete.details
   _item_description.description  "   Details"
   #
   _item.name            "_emd_obsolete.details"
   _item.category_id     emd_obsolete
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_supersede
   _category.description     "  List of newer entries that replace this entry."
   _category.id              emd_supersede
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_supersede.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_supersede.id
   _item_description.description  "   Primary key"
   #
   _item.name            "_emd_supersede.id"
   _item.category_id     emd_supersede
   _item.mandatory_code  yes
   #
   _item_type.code  emd_id
   #
save_
#
save__emd_supersede.date
   _item_description.description  "   Dated when the entry made supersede the other entry"
   #
   _item.name            "_emd_supersede.date"
   _item.category_id     emd_supersede
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__emd_supersede.entry
   _item_description.description  "   Newer entry that replaces this entry"
   #
   _item.name            "_emd_supersede.entry"
   _item.category_id     emd_supersede
   _item.mandatory_code  yes
   #
   _item_type.code  emd_id
   #
save_
#
save__emd_supersede.details
   _item_description.description  "   Details"
   #
   _item.name            "_emd_supersede.details"
   _item.category_id     emd_supersede
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_structure_determination
   _category.description     
;   Data items in the EMD_STRUCTURE_DETERMINATION category provide
    high-level classification of the EM structure determination experiment.
;

   _category.id              emd_structure_determination
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_structure_determination.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_structure_determination.id
   _item_description.description  "    Identifier for the structure determination experiment."
   #
   _item.name            "_emd_structure_determination.id"
   _item.category_id     emd_structure_determination
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _pdbx_item_enumeration.name    "_emd_structure_determination.id"
   _pdbx_item_enumeration.value   1
   _pdbx_item_enumeration.detail  .
   #
save_
#
save__emd_structure_determination.method
   _item_description.description  "    The reconstruction method used in the EM experiment."
   #
   _item.name            "_emd_structure_determination.method"
   _item.category_id     emd_structure_determination
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "SINGLE PARTICLE"  
     HELICAL  
     CRYSTALLOGRAPHY  
     TOMOGRAPHY  
     "SUBTOMOGRAM AVERAGING"  
   #
save_
#
save__emd_structure_determination.aggregation_state
   _item_description.description  
; A description of the sample aggregation/assembly state in the imaged
specimen.
;

   #
   _item.name            "_emd_structure_determination.aggregation_state"
   _item.category_id     emd_structure_determination
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     PARTICLE  
     FILAMENT  
     CELL  
     TISSUE  
     "2D ARRAY"  
     "3D ARRAY"  
     "HELICAL ARRAY"  
   #
save_
#
save__emd_structure_determination.emd_supramolecule_id
   _item_description.description  "  Foreign key to the EMD_SUPRAMOLECULE category"
   #
   _item.name            "_emd_structure_determination.emd_supramolecule_id"
   _item.category_id     emd_structure_determination
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save_emd_structure_determination_xref_supramolecule
   _category.description     "   TODO-category description--category not used"
   _category.id              emd_structure_determination_xref_supramolecule
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_structure_determination_xref_supramolecule.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO-category example--category not used"
   #
save_
#
save__emd_structure_determination_xref_supramolecule.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_structure_determination_xref_supramolecule.id"
   _item.category_id     emd_structure_determination_xref_supramolecule
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_structure_determination_xref_supramolecule.emd_structure_determination_id
   _item_description.description  "  TODO -- item not used"
   #
   _item.name            "_emd_structure_determination_xref_supramolecule.emd_structure_determination_id"
   _item.category_id     emd_structure_determination_xref_supramolecule
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_structure_determination_xref_supramolecule.emd_supramolecule_id
   _item_description.description  "  Foreign key to supramolecule"
   #
   _item.name            "_emd_structure_determination_xref_supramolecule.emd_supramolecule_id"
   _item.category_id     emd_structure_determination_xref_supramolecule
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save_emd_software
   _category.description     
;
Description of the software that was used for data collection, data processing,
data analysis, structure calculations and refinement. The description should
include the name of the software, the author of the software and the version used.
;

   _category.id              emd_software
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_software.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;
   loop_
   _emd_software.id
   _emd_software.name
   _emd_software.version
   _emd_software.category
   _emd_software.details
   1 Leginon 1.3  'IMAGE ACQUISITION'  .
   2 X3D      .    'PARTICLE SELECTION' .
   3 bsoft   1.1  'BACKGROUND MASKING' .
   4 EM2DR2  3.2   RECONSTRUCTION 'em3dr2 -low 20'
   5 erandom  .     'EULER ASSIGNMENT' .
   6 bctf     .     'CTF CORRECTION'  .
   7 chimera 1.6   'MODEL FITTING' .
;

   #
save_
#
save__emd_software.id
   _item_description.description  " Unique identifier for each software description."
   #
   _item.name            "_emd_software.id"
   _item.category_id     emd_software
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_software.emd_image_processing_id
   _item_description.description  "   pointer to _emd_image_processing.id in the EMD_IMAGE_PROCESSING category."
   #
   _item.name            "_emd_software.emd_image_processing_id"
   _item.category_id     emd_software
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_software.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_software.emd_modelling_id
   _item_description.description  "   pointer to _emd_modelling.id in the EMD_MODELLING category."
   #
   _item.name            "_emd_software.emd_modelling_id"
   _item.category_id     emd_software
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_software.emd_modelling_id"
   _item_linked.parent_name  "_emd_modelling.id"
   #
save_
#
save__emd_software.emd_microscopy_id
   _item_description.description  "   pointer to _emd_microscopy.id in the EMD_MICROSCOPY category."
   #
   _item.name            "_emd_software.emd_microscopy_id"
   _item.category_id     emd_software
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_software.emd_microscopy_id"
   _item_linked.parent_name  "_emd_microscopy.id"
   #
save_
#
save__emd_software.category
   _item_description.description  "  The purpose of the software."
   #
   _item.name            "_emd_software.category"
   _item.category_id     emd_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "IMAGE ACQUISITION"  
     "PARTICLE SELECTION"  
     "VOLUME SELECTION"  
     CLASSIFICATION  
     MASKING  
     RECONSTRUCTION  
     "INITIAL EULER ASSIGNMENT"  
     "FINAL EULER ASSIGNMENT"  
     "CTF CORRECTION"  
     "LAYERLINE INDEXING"  
     "DIFFRACTION INDEXING"  
     "MODEL FITTING"  
     "MODEL REFINEMENT"  
     "SERIES ALIGNMENT"  
     "MOLECULAR REPLACEMENT"  
     "LATTICE DISTORTION CORRECTION"  
     "SYMMETRY DETERMINATION"  
     "CRYSTALLOGRAPHY MERGING"  
     OTHER  
   #
save_
#
save__emd_software.name
   _item_description.description  
; The name of the software package used, e.g., RELION.  Depositors are strongly
encouraged to provide a value in this field.
;

   #
   _item.name            "_emd_software.name"
   _item.category_id     emd_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     EMAN          
     Imagic        
     Spider        
     Bsoft         
     UCSF-Chimera  
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_emd_software.name"  3dmod                           .  
     "_emd_software.name"  ADP_EM                          .  
     "_emd_software.name"  AIMLESS                         .  
     "_emd_software.name"  Amber                           .  
     "_emd_software.name"  AmiraFPM                        .  
     "_emd_software.name"  Appion                          .  
     "_emd_software.name"  ARP/wARP                        .  
     "_emd_software.name"  Auto3DEM                        .  
     "_emd_software.name"  AV3                             .  
     "_emd_software.name"  Buccaneer                       .  
     "_emd_software.name"  BUSTER                          .  
     "_emd_software.name"  Bsoft                           .  
     "_emd_software.name"  Build_Fspace                    .  
     "_emd_software.name"  "CCP4 package"                  .  
     "_emd_software.name"  cisTEM                          .  
     "_emd_software.name"  CNS                             .  
     "_emd_software.name"  "Confidence Maps"               .  
     "_emd_software.name"  Coot                            .  
     "_emd_software.name"  Cow                             .  
     "_emd_software.name"  crYOLO                          .  
     "_emd_software.name"  cryoSPARC                       .  
     "_emd_software.name"  CTFFIND                         .  
     "_emd_software.name"  ctfit                           .  
     "_emd_software.name"  CTFPHASEFLIP                    .  
     "_emd_software.name"  CTFTILT                         .  
     "_emd_software.name"  DE-IM                           .  
     "_emd_software.name"  DIALS                           .  
     "_emd_software.name"  DigitalMicrograph               .  
     "_emd_software.name"  DireX                           .  
     "_emd_software.name"  DockEM                          .  
     "_emd_software.name"  "DoG Picker"                    .  
     "_emd_software.name"  Dynamo                          .  
     "_emd_software.name"  emClarity                       .  
     "_emd_software.name"  EM-Menu                         .  
     "_emd_software.name"  EM-Tools                        .  
     "_emd_software.name"  EM3DR                           .  
     "_emd_software.name"  EMAN                            .  
     "_emd_software.name"  EMAN2                           .  
     "_emd_software.name"  EMPFT                           .  
     "_emd_software.name"  EMfit                           .  
     "_emd_software.name"  ERRASER                         .  
     "_emd_software.name"  EPU                             .  
     "_emd_software.name"  eTasED                          .  
     "_emd_software.name"  ETHAN                           .  
     "_emd_software.name"  eTomo                           .  
     "_emd_software.name"  "FEI tomography"                .  
     "_emd_software.name"  FindEM                          .  
     "_emd_software.name"  FitCTF2                         .  
     "_emd_software.name"  Flex-EM                         .  
     "_emd_software.name"  FOCUS                           .  
     "_emd_software.name"  FREALIGN                        .  
     "_emd_software.name"  FREALIX                         .  
     "_emd_software.name"  Gautomatch                      .  
     "_emd_software.name"  Gctf                            .  
     "_emd_software.name"  Gorgon                          .  
     "_emd_software.name"  HADDOCK                         .  
     "_emd_software.name"  HARUSPEX                        .  
     "_emd_software.name"  hsearch_lorentz                 .  
     "_emd_software.name"  I-TASSER                        .  
     "_emd_software.name"  ICON                            .  
     "_emd_software.name"  IHRSR                           .  
     "_emd_software.name"  IMAGIC                          .  
     "_emd_software.name"  IMIRS                           .  
     "_emd_software.name"  IMOD                            .  
     "_emd_software.name"  iMODFIT                         .  
     "_emd_software.name"  IMP                             .  
     "_emd_software.name"  IPET                            .  
     "_emd_software.name"  ISOLDE                          .  
     "_emd_software.name"  J3DR                            .  
     "_emd_software.name"  JADAS                           .  
     "_emd_software.name"  JALIGN                          .  
     "_emd_software.name"  jspr                            .  
     "_emd_software.name"  JSUBTOMO                        .  
     "_emd_software.name"  LAFTER                          .  
     "_emd_software.name"  LIBG                            .  
     "_emd_software.name"  Latitude                        .  
     "_emd_software.name"  Leginon                         .  
     "_emd_software.name"  MATLAB                          .  
     "_emd_software.name"  MDFF                            .  
     "_emd_software.name"  MODELLER                        .  
     "_emd_software.name"  MOLREP                          .  
     "_emd_software.name"  MPSA                            .  
     "_emd_software.name"  "MRC IMAGE PROCESSING PACKAGE"  .  
     "_emd_software.name"  MotionCorr2                     .  
     "_emd_software.name"  NAMD                            .  
     "_emd_software.name"  NOVACTF                         .  
     "_emd_software.name"  novaSTA                         .  
     "_emd_software.name"  O                               .  
     "_emd_software.name"  Pathwalking                     .  
     "_emd_software.name"  PEET                            .  
     "_emd_software.name"  PHENIX                          .  
     "_emd_software.name"  POINTLESS                       .  
     "_emd_software.name"  PowerFit                        .  
     "_emd_software.name"  PRIISM/IVE                      .  
     "_emd_software.name"  PRIME                           .  
     "_emd_software.name"  PROTOMO                         .  
     "_emd_software.name"  PyMOL                           .  
     "_emd_software.name"  PyTom                           .  
     "_emd_software.name"  RAPTOR                          .  
     "_emd_software.name"  Refine_Fspace                   .  
     "_emd_software.name"  REFMAC                          .  
     "_emd_software.name"  ResMap                          .  
     "_emd_software.name"  RELION                          .  
     "_emd_software.name"  RSRef                           .  
     "_emd_software.name"  RobEM                           .  
     "_emd_software.name"  Rosetta                         .  
     "_emd_software.name"  RosettaEM                       .  
     "_emd_software.name"  Ruby-Helix                      .  
     "_emd_software.name"  Scipion                         .  
     "_emd_software.name"  Sculptor                        .  
     "_emd_software.name"  SerialEM                        .  
     "_emd_software.name"  SHELXD                          .  
     "_emd_software.name"  Signature                       .  
     "_emd_software.name"  SIMPLE                          .  
     "_emd_software.name"  Situs                           .  
     "_emd_software.name"  SPARX                           .  
     "_emd_software.name"  SPHIRE                          .  
     "_emd_software.name"  SPIDER                          .  
     "_emd_software.name"  SPRING                          .  
     "_emd_software.name"  STOPGAP                         .  
     "_emd_software.name"  subTOM                          .  
     "_emd_software.name"  SUPER                           .  
     "_emd_software.name"  "Super-sampling SART"           .  
     "_emd_software.name"  TEMPy                           .  
     "_emd_software.name"  TOM                             .  
     "_emd_software.name"  "TOM Toolbox"                   .  
     "_emd_software.name"  TOMO3D                          .  
     "_emd_software.name"  TOMOCTF                         .  
     "_emd_software.name"  TomoAlign                       .  
     "_emd_software.name"  Topaz                           .  
     "_emd_software.name"  "UCSF Chimera"                  .  
     "_emd_software.name"  "UCSF ChimeraX"                 .  
     "_emd_software.name"  "UCSF Tomography"               .  
     "_emd_software.name"  UCSFImage                       .  
     "_emd_software.name"  UCSFImage4                      .  
     "_emd_software.name"  URO                             .  
     "_emd_software.name"  VMD                             .  
     "_emd_software.name"  Warp                            .  
     "_emd_software.name"  X-PLOR                          .  
     "_emd_software.name"  X3D                             .  
     "_emd_software.name"  Xmipp                           .  
   #
save_
#
save__emd_software.version
   _item_description.description  "   The version of the software."
   #
   _item.name            "_emd_software.version"
   _item.category_id     emd_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     9.03  
      2.1  
   #
save_
#
save__emd_software.details
   _item_description.description  "   Details about the software used."
   #
   _item.name            "_emd_software.details"
   _item.category_id     emd_software
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "  EMAN2 e2boxer.py was used to automatically select particle images."
   #
save_
#
save_emd_supramolecule
   _category.description     
;    The EMD_SUPRAMOLECULE category records details about the
     sample or sample subcomponents of the imaged biological specimen.

     For example, the description of a virus:Fab complex assembly in this category would include:
     1: virus:Fab complex assembly  (parent=0)
     2: Fab fragment component   (parent=1)
     3: virus component          (parent=1)
;

   _category.id              emd_supramolecule
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_supramolecule.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_supramolecule.id
   _item_description.description  
;    The value of _emd_supramolecule.id must uniquely identify
     one sample or sample subcomponent component of the imaged specimen.
;

   #
   _item.name            "_emd_supramolecule.id"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_supramolecule.type
   _item_description.description  " The general type of the sample or sample subcomponent."
   #
   _item.name            "_emd_supramolecule.type"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     TISSUE  
     CELL  
     "ORGANELLE OR CELLULAR COMPONENT"  
     COMPLEX  
     VIRUS  
     RIBOSOME  
   #
save_
#
save__emd_supramolecule.emd_map_id
   _item_description.description  "  Explicit reference to a mask or volume or sub-volume by"
   #
   _item.name            "_emd_supramolecule.emd_map_id"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_supramolecule.source
   _item_description.description  
; The type of source (e.g., natural source) for the component (sample or sample
subcomponent)
;

   #
   _item.name            "_emd_supramolecule.source"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     NATURAL  
     RECOMBINANT  
     "MULTIPLE SOURCES"  
     SYNTHETIC  
   #
save_
#
save__emd_supramolecule.name
   _item_description.description  " The name of the sample or sample subcomponent"
   #
   _item.name            "_emd_supramolecule.name"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "Ternary complex of alpha-tubulin with tubulin folding cofactors TBCE and TBCB"  
     "80S Ribosome bound to emetine"  
     "messenger RNA"  
     "initiation factor 2"  
     GroEL  
     "antibody Fab fragment"  
   #
save_
#
save__emd_supramolecule.details
   _item_description.description  " Additional details about the sample or sample subcomponent"
   #
   _item.name            "_emd_supramolecule.details"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Fab fragment generated by proteolytic cleavage of IgG antibody."
   #
save_
#
save__emd_supramolecule.category_go
   _item_description.description  
; The Gene Ontology (GO) identifier(s) for the sample or sample subcomponent.
The GO id is the appropriate identifier used by the Gene Ontology Consortium.
Reference:  Nature Genetics vol 25:25-29 (2000).
;

   #
   _item.name            "_emd_supramolecule.category_go"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     GO:0005876  
     GO:0015630  
   #
save_
#
save__emd_supramolecule.parent_id
   _item_description.description  
;  id of parent assembly, if present/defined.
   This is a category self-referencing pointer to _emd_supramolecule.id in
   the EMD_SUPRAMOLECULE category, enabling hierarchical descriptions
   of the biological assembly and its components. Value of zero if the current
   item is the root (general sample description).
;

   #
   _item.name            "_emd_supramolecule.parent_id"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
save_
#
save__emd_supramolecule.entity_id_list
   _item_description.description  
; Select macromolecules and ligands that are part of the sample or sample
subcomponent being described.  The available macromolecules correspond to those
defined in the Macromolecules section of the Deposition Interface.
;

   #
   _item.name            "_emd_supramolecule.entity_id_list"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__emd_supramolecule.chimera
   _item_description.description  "   An indication if an assembly is contains a chimeric polymer"
   #
   _item.name            "_emd_supramolecule.chimera"
   _item.category_id     emd_supramolecule
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_emd_supramolecule.chimera"
   #
save_
#
save_emd_molecular_mass
   _category.description     
;   Data items in this category record details about the molecular mass of
    an sample or sample subcomponent of the imaged specimen.
;

   _category.id              emd_molecular_mass
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_molecular_mass.emd_supramolecule_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  
; Example 1 - based on PDB entry 1DYL and laboratory records for the
             structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;  loop_
   _emd_molecular_mass.id
   _emd_molecular_mass.emd_supramolecule_id
   _emd_molecular_mass.value
   _emd_molecular_mass.units
   1 1 1.5 MEGADALTONS
;

   #
save_
#
save__emd_molecular_mass.id
   _item_description.description  "  Ordinal key for the emd_molecular_mass category."
   #
   _item.name            "_emd_molecular_mass.id"
   _item.category_id     emd_molecular_mass
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_molecular_mass.emd_supramolecule_id
   _item_description.description  
;    A reference to  _emd_supramolecule.id which uniquely identifies
     one sample or sample subcomponent of the imaged specimen.
;

   #
   _item.name            "_emd_molecular_mass.emd_supramolecule_id"
   _item.category_id     emd_molecular_mass
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_molecular_mass.value
   _item_description.description  "    The molecular mass of the sample or sample subcomponent."
   #
   _item.name            "_emd_molecular_mass.value"
   _item.category_id     emd_molecular_mass
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.53
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_emd_molecular_mass.value"
   _pdbx_item_range.minimum  0.1
   _pdbx_item_range.maximum  10
   #
save_
#
save__emd_molecular_mass.units
   _item_description.description  "    Molecular mass units."
   #
   _item.name            "_emd_molecular_mass.units"
   _item.category_id     emd_molecular_mass
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     MEGADALTONS            
     KILODALTONS/NANOMETER  
   #
save_
#
save__emd_molecular_mass.experimental
   _item_description.description  "    Identifies whether the given molecular mass was derived experimentally."
   #
   _item.name            "_emd_molecular_mass.experimental"
   _item.category_id     emd_molecular_mass
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save_emd_natural_source
   _category.description     
;   Data items in this category record taxonomic details about the natural source for EM
    sample or sample subcomponent.
;

   _category.id              emd_natural_source
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_natural_source.id"  
     "_emd_natural_source.emd_supramolecule_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;  loop_
   _emd_natural_source.id
   _emd_natural_source.emd_supramolecule_id
   _emd_natural_source.ncbi_tax_id
   _emd_natural_source.organism
   _emd_natural_source.strain
   _emd_natural_source.tissue
   _emd_natural_source.organelle
   _emd_natural_source.cellular_location
   _emd_natural_source.organ
   1 8333 'Escherichia coli' K12 . . cytoplasm . .
;

   #
save_
#
save__emd_natural_source.id
   _item_description.description  "  Ordinal key for the emd_natural_source category."
   #
   _item.name            "_emd_natural_source.id"
   _item.category_id     emd_natural_source
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_natural_source.emd_supramolecule_id
   _item_description.description  "  Pointer to the SUPRAMOLECULE category."
   #
   _item.name            "_emd_natural_source.emd_supramolecule_id"
   _item.category_id     emd_natural_source
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_natural_source.ncbi_tax_id
   _item_description.description  "  The NCBI taxonomy id for the natural organism source of the component."
   #
   _item.name            "_emd_natural_source.ncbi_tax_id"
   _item.category_id     emd_natural_source
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   loop_
   _item_examples.case
     10804  
      9606  
   #
save_
#
save__emd_natural_source.organism
   _item_description.description  " The scientific name of the source organism for the component"
   #
   _item.name            "_emd_natural_source.organism"
   _item.category_id     emd_natural_source
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Homo sapiens"  
     "Gallus gallus"  
   #
save_
#
save__emd_natural_source.strain
   _item_description.description  "  The strain of the source organism from which the component was obtained"
   #
   _item.name            "_emd_natural_source.strain"
   _item.category_id     emd_natural_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save__emd_natural_source.organ
   _item_description.description  " The organ of the source organism from which the component was obtained"
   #
   _item.name            "_emd_natural_source.organ"
   _item.category_id     emd_natural_source
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  heart
   #
save_
#
save__emd_natural_source.tissue
   _item_description.description  "  The tissue of the source organism from which the component was obtained."
   #
   _item.name            "_emd_natural_source.tissue"
   _item.category_id     emd_natural_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Cartilage  
     Liver  
     "Eye lens"  
   #
save_
#
save__emd_natural_source.cell
   _item_description.description  "              The cell type from which the component was obtained."
   #
   _item.name            "_emd_natural_source.cell"
   _item.category_id     emd_natural_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     CHO   
     HELA  
     3T3   
   #
save_
#
save__emd_natural_source.organelle
   _item_description.description  "   The organelle from which the component was obtained."
   #
   _item.name            "_emd_natural_source.organelle"
   _item.category_id     emd_natural_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Golgi          
     Mitochondrion  
     Cytoskeleton   
   #
save_
#
save__emd_natural_source.cellular_location
   _item_description.description  "   The cellular location of the component."
   #
   _item.name            "_emd_natural_source.cellular_location"
   _item.category_id     emd_natural_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     cytoplasm  
     "endoplasmic reticulum"  
     "plasma membrane"  
   #
save_
#
save_emd_synthetic_source
   _category.description     
;   Data items in this category record taxonomic details about the synthetic source for EM
    sample or sample subcomponent.
;

   _category.id              emd_synthetic_source
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_synthetic_source.id"  
     "_emd_synthetic_source.emd_supramolecule_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;  loop_
   _emd_synthetic_source.id
   _emd_synthetic_source.emd_supramolecule_id
   _emd_synthetic_source.ncbi_tax_id
   _emd_synthetic_source.organism
   _emd_synthetic_source.strain
   _emd_synthetic_source.tissue
   _emd_synthetic_source.organelle
   _emd_synthetic_source.cellular_location
   _emd_synthetic_source.organ
   1 1  8333 'Escherichia coli' K12 . . . .
;

   #
save_
#
save__emd_synthetic_source.id
   _item_description.description  "  Ordinal key for the emd_synthetic_source category."
   #
   _item.name            "_emd_synthetic_source.id"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_synthetic_source.emd_supramolecule_id
   _item_description.description  "  Pointer to the SUPRAMOLECULE category."
   #
   _item.name            "_emd_synthetic_source.emd_supramolecule_id"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_synthetic_source.ncbi_tax_id
   _item_description.description  "  The NCBI taxonomy id for the synthetic organism source of the component."
   #
   _item.name            "_emd_synthetic_source.ncbi_tax_id"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   loop_
   _item_examples.case
     10804  
      9606  
   #
save_
#
save__emd_synthetic_source.organism
   _item_description.description  " The scientific name of the source organism for the component"
   #
   _item.name            "_emd_synthetic_source.organism"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Homo sapiens"  
     "Gallus gallus"  
   #
save_
#
save__emd_synthetic_source.strain
   _item_description.description  "  The strain of the source organism from which the component was obtained"
   #
   _item.name            "_emd_synthetic_source.strain"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save__emd_synthetic_source.organ
   _item_description.description  " The organ of the source organism from which the component was obtained"
   #
   _item.name            "_emd_synthetic_source.organ"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  heart
   #
save_
#
save__emd_synthetic_source.tissue
   _item_description.description  "  The tissue of the source organism from which the component was obtained."
   #
   _item.name            "_emd_synthetic_source.tissue"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Cartilage  
     Liver  
     "Eye lens"  
   #
save_
#
save__emd_synthetic_source.cell
   _item_description.description  "              The cell type from which the component was obtained."
   #
   _item.name            "_emd_synthetic_source.cell"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     CHO   
     HELA  
     3T3   
   #
save_
#
save__emd_synthetic_source.organelle
   _item_description.description  "   The organelle from which the component was obtained."
   #
   _item.name            "_emd_synthetic_source.organelle"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     Golgi          
     Mitochondrion  
     Cytoskeleton   
   #
save_
#
save__emd_synthetic_source.cellular_location
   _item_description.description  "   The cellular location of the component."
   #
   _item.name            "_emd_synthetic_source.cellular_location"
   _item.category_id     emd_synthetic_source
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     cytoplasm  
     "endoplasmic reticulum"  
     "plasma membrane"  
   #
save_
#
save_emd_recombinant_expression
   _category.description     
;   Data items in this category record details
    about recombinant expression of the sample or sample subcomponent.
;

   _category.id              emd_recombinant_expression
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_recombinant_expression.id"  
     "_emd_recombinant_expression.emd_supramolecule_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;  loop_
   _emd_recombinant_expression.id
   _emd_recombinant_expression.emd_supramolecule_id
   _emd_recombinant_expression.organism
   _emd_recombinant_expression.plasmid
   1 1 'Escherichia coli' pET17c
;

   #
save_
#
save__emd_recombinant_expression.id
   _item_description.description  "   Ordinal identifier"
   #
   _item.name            "_emd_recombinant_expression.id"
   _item.category_id     emd_recombinant_expression
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_recombinant_expression.emd_supramolecule_id
   _item_description.description  "   Pointer to the expressed component described in the SUPRAMOLECULE category."
   #
   _item.name            "_emd_recombinant_expression.emd_supramolecule_id"
   _item.category_id     emd_recombinant_expression
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_recombinant_expression.organism
   _item_description.description  "   Expression system host organism used to produce the component."
   #
   _item.name            "_emd_recombinant_expression.organism"
   _item.category_id     emd_recombinant_expression
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "escherichia coli"  
     "saccharomyces cerevisiae"  
   #
save_
#
save__emd_recombinant_expression.ncbi_tax_id
   _item_description.description  "   The NCBI taxonomy id of the expression host used to produce the component."
   #
   _item.name            "_emd_recombinant_expression.ncbi_tax_id"
   _item.category_id     emd_recombinant_expression
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_recombinant_expression.plasmid
   _item_description.description  "   The plasmid used to produce the component in the expression system."
   #
   _item.name            "_emd_recombinant_expression.plasmid"
   _item.category_id     emd_recombinant_expression
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     pBR322  
     pMB9    
   #
save_
#
save__emd_recombinant_expression.strain
   _item_description.description  
;    The strain of the host organism from which the expresed component was
      obtained, if relevant.
;

   #
   _item.name            "_emd_recombinant_expression.strain"
   _item.category_id     emd_recombinant_expression
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save__emd_recombinant_expression.cell
   _item_description.description  
;    The cell of the host organism from which the expressed component was
      obtained, if relevant.
;

   #
   _item.name            "_emd_recombinant_expression.cell"
   _item.category_id     emd_recombinant_expression
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Potato root"
   #
save_
#
save_emd_virus
   _category.description     "   Data items in this category record details of a virus entity."
   _category.id              emd_virus
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_virus.emd_supramolecule_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1 -- West Nile Virus"
   _category_examples.case    
;  _emd_virus.emd_supramolecule_id    1
   _emd_virus.isolate                    "Rabensburg isolate 97-103 of 1997"
   _emd_virus.enveloped             YES
   _emd_virus.empty                 NO
;

   #
save_
#
save__emd_virus.emd_supramolecule_id
   _item_description.description  "   Pointer to _emd_supramolecule category."
   #
   _item.name            "_emd_virus.emd_supramolecule_id"
   _item.category_id     emd_virus
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_virus.emd_supramolecule_id"
   _item_linked.parent_name  "_emd_supramolecule.id"
   #
save_
#
save__emd_virus.category
   _item_description.description  "   The type of virus."
   #
   _item.name            "_emd_virus.category"
   _item.category_id     emd_virus
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     VIRION  
     SATELLITE  
     PRION  
     VIROID  
     "VIRUS-LIKE PARTICLE"  
   #
save_
#
save__emd_virus.enveloped
   _item_description.description  "    Flag to indicate if the virus is enveloped or not."
   #
   _item.name            "_emd_virus.enveloped"
   _item.category_id     emd_virus
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_virus.empty
   _item_description.description  "  Flag to indicate whether the virus interior is empty or not."
   #
   _item.name            "_emd_virus.empty"
   _item.category_id     emd_virus
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_virus.isolate
   _item_description.description  "    The isolate of the virus."
   #
   _item.name            "_emd_virus.isolate"
   _item.category_id     emd_virus
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     STRAIN       
     SEROTYPE     
     SEROCOMPLEX  
     SUBSPECIES   
     SPECIES      
     OTHER        
   #
save_
#
save_emd_virus_natural_host
   _category.description     "   Data items in this category record details of a virus entity."
   _category.id              emd_virus_natural_host
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_virus_natural_host.emd_supramolecule_id"  
     "_emd_virus_natural_host.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_virus_natural_host.emd_supramolecule_id
   _item_description.description  "   Pointer to _emd_supramolecule.id."
   #
   _item.name            "_emd_virus_natural_host.emd_supramolecule_id"
   _item.category_id     emd_virus_natural_host
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_virus_natural_host.emd_supramolecule_id"
   _item_linked.parent_name  "_emd_supramolecule.id"
   #
save_
#
save__emd_virus_natural_host.id
   _item_description.description  "   Unique identifier for the virus natural host."
   #
   _item.name            "_emd_virus_natural_host.id"
   _item.category_id     emd_virus_natural_host
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_virus_natural_host.organism
   _item_description.description  " The natural host organism for the virus"
   #
   _item.name            "_emd_virus_natural_host.organism"
   _item.category_id     emd_virus_natural_host
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Homo sapiens"  
     "Gallus gallus"  
   #
save_
#
save__emd_virus_natural_host.ncbi_tax_id
   _item_description.description  " The NCBI taxonomy id for the natural host organism of the virus"
   #
   _item.name            "_emd_virus_natural_host.ncbi_tax_id"
   _item.category_id     emd_virus_natural_host
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   loop_
   _item_examples.case
     "Homo sapiens"  
     "Gallus gallus"  
   #
save_
#
save__emd_virus_natural_host.strain
   _item_description.description  " The strain of the natural host organism of the virus"
   #
   _item.name            "_emd_virus_natural_host.strain"
   _item.category_id     emd_virus_natural_host
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save_emd_virus_synthetic
   _category.description     "   Data items in this category record details of a virus entity."
   _category.id              emd_virus_synthetic
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_virus_synthetic.emd_supramolecule_id"  
     "_emd_virus_synthetic.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_virus_synthetic.emd_supramolecule_id
   _item_description.description  "   Pointer to _emd_supramolecule.id."
   #
   _item.name            "_emd_virus_synthetic.emd_supramolecule_id"
   _item.category_id     emd_virus_synthetic
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_virus_synthetic.emd_supramolecule_id"
   _item_linked.parent_name  "_emd_supramolecule.id"
   #
save_
#
save__emd_virus_synthetic.id
   _item_description.description  "   Unique identifier for the virus natural host."
   #
   _item.name            "_emd_virus_synthetic.id"
   _item.category_id     emd_virus_synthetic
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_virus_synthetic.organism
   _item_description.description  " The natural host organism for the virus"
   #
   _item.name            "_emd_virus_synthetic.organism"
   _item.category_id     emd_virus_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Homo sapiens"  
     "Gallus gallus"  
   #
save_
#
save__emd_virus_synthetic.ncbi_tax_id
   _item_description.description  " The NCBI taxonomy id for the natural host organism of the virus"
   #
   _item.name            "_emd_virus_synthetic.ncbi_tax_id"
   _item.category_id     emd_virus_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   loop_
   _item_examples.case
     9606  
      562  
   #
save_
#
save__emd_virus_synthetic.strain
   _item_description.description  " The strain of the natural host organism of the virus"
   #
   _item.name            "_emd_virus_synthetic.strain"
   _item.category_id     emd_virus_synthetic
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     DH5a  
     "BMH 71-18"  
   #
save_
#
save_emd_virus_shell
   _category.description     
;   Data items in the EMD_VIRUS_SHELL category record details
    of the viral shell number, shell diameter, and icosahedral triangulation number.
;

   _category.id              emd_virus_shell
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_virus_shell.emd_supramolecule_id"  
     "_emd_virus_shell.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1 -- Bluetongue Virus"
   _category_examples.case    
;  loop_
   _emd_virus_shell.emd_supramolecule_id
   _emd_virus_shell.id
   _emd_virus_shell.name
   _emd_virus_shell.diameter
   _emd_virus_shell.triangulation
     1 1 'VP7 layer' 348 13
     1 2 'VP3 layer' 348  2
;

   #
save_
#
save__emd_virus_shell.emd_supramolecule_id
   _item_description.description  
;    The value of _emd_virus_shell.emd_supramolecule_id is
     a pointer to _emd_supramolecule.id
     category.
;

   #
   _item.name            "_emd_virus_shell.emd_supramolecule_id"
   _item.category_id     emd_virus_shell
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_virus_shell.emd_supramolecule_id"
   _item_linked.parent_name  "_emd_supramolecule.id"
   #
save_
#
save__emd_virus_shell.id
   _item_description.description  
;    The value of _em_emd_virus_shell.id is a unique identifier for
     one virus shell.
;

   #
   _item.name            "_emd_virus_shell.id"
   _item.category_id     emd_virus_shell
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_virus_shell.name
   _item_description.description  "    The name for this virus shell."
   #
   _item.name            "_emd_virus_shell.name"
   _item.category_id     emd_virus_shell
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__emd_virus_shell.diameter
   _item_description.description  " The diameter of this virus shell in angstroms"
   #
   _item.name            "_emd_virus_shell.diameter"
   _item.category_id     emd_virus_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  524.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_virus_shell.triangulation
   _item_description.description  
; The triangulation number, T, describes the organization of subunits within an
icosahedron. T is defined as T= h^2 + h*k + k^2, where h and k are positive
integers that define the position of the five-fold vertex on the original
hexagonal net.
;

   #
   _item.name            "_emd_virus_shell.triangulation"
   _item.category_id     emd_virus_shell
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  27
   #
save_
#
save_emd_specimen
   _category.description     
;   Data items in the EMD_SPECIMEN category record details
    about specimens prepared for imaging by electron microscopy.
;

   _category.id              emd_specimen
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_specimen.id"  
     "_emd_specimen.emd_structure_determination_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO-Category example"
   #
save_
#
save__emd_specimen.id
   _item_description.description  
;    The item  _emd_specimen.id uniquely identifies a specimen along with
     its preparation methods.
;

   #
   _item.name            "_emd_specimen.id"
   _item.category_id     emd_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_specimen.emd_structure_determination_id
   _item_description.description  " Sample or sample subcomponent described in this specimen preparation section"
   #
   _item.name            "_emd_specimen.emd_structure_determination_id"
   _item.category_id     emd_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_specimen.concentration
   _item_description.description  
;   The concentration (in milligrams per milliliter, mg/ml)
    of the complex in the sample.
;

   #
   _item.name            "_emd_specimen.concentration"
   _item.category_id     emd_specimen
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  mg_per_ml
   #
   _item_examples.case  1.35
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_specimen.details
   _item_description.description  "    A description of any additional details of the specimen preparation."
   #
   _item.name            "_emd_specimen.details"
   _item.category_id     emd_specimen
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "This sample was monodisperse."  
     "Au was deposited at a 30 degree angle to 15 nm thickness."  
     "Colloidal gold particles were deposited by dipping into dilute solution."  
     "The specimen was frozen at high pressure using the bal-tec hpm 010 instrument."  
     "The embedded sample was sectioned at 100 K to 50 nm final thickness."  
   #
save_
#
save__emd_specimen.staining_applied
   _item_description.description  "   'YES' indicates that the specimen has been stained."
   #
   _item.name            "_emd_specimen.staining_applied"
   _item.category_id     emd_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  boolean
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_specimen.embedding_applied
   _item_description.description  "   'YES' indicates that the specimen has been embedded."
   #
   _item.name            "_emd_specimen.embedding_applied"
   _item.category_id     emd_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  boolean
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_specimen.shadowing_applied
   _item_description.description  "   'YES' indicates that the specimen has been shadowed."
   #
   _item.name            "_emd_specimen.shadowing_applied"
   _item.category_id     emd_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  boolean
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_specimen.vitrification_applied
   _item_description.description  " 'YES' indicates the specimen was vitrified by cryopreservation"
   #
   _item.name            "_emd_specimen.vitrification_applied"
   _item.category_id     emd_specimen
   _item.mandatory_code  yes
   #
   _item_type.code  boolean
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save_emd_tomography_preparation
   _category.description     "   Description specimen preparation for imaging using tomography."
   _category.id              emd_tomography_preparation
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_tomography_preparation.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_tomography_preparation.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_tomography_preparation.id"
   _item.category_id     emd_tomography_preparation
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_tomography_preparation.emd_specimen_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_tomography_preparation.emd_specimen_id"
   _item.category_id     emd_tomography_preparation
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_tomography_preparation.emd_specimen_id"
   _item_linked.parent_name  "_emd_specimen.id"
   #
save_
#
save__emd_tomography_preparation.fiducial_markers
   _item_description.description  "  'YES' indicates that fiducial markers were used in the specimen preparation"
   #
   _item.name            "_emd_tomography_preparation.fiducial_markers"
   _item.category_id     emd_tomography_preparation
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_emd_tomography_preparation.fiducial_markers"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_tomography_preparation.high_pressure_freezing
   _item_description.description  " 'YES' indicates that high pressure freezing was used in the specimen preparation"
   #
   _item.name            "_emd_tomography_preparation.high_pressure_freezing"
   _item.category_id     emd_tomography_preparation
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_emd_tomography_preparation.high_pressure_freezing"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_tomography_preparation.sectioning
   _item_description.description  "  The type of sectioning performed during specimen preparation."
   #
   _item.name            "_emd_tomography_preparation.sectioning"
   _item.category_id     emd_tomography_preparation
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_emd_tomography_preparation.sectioning"
   _pdbx_item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "NO SECTIONING"  
     ULTRAMICROTOMY  
     "FOCUSED ION BEAM"  
   #
save_
#
save__emd_tomography_preparation.cryo_protectant
   _item_description.description  " The type of cryo-protectant used during specimen preparation."
   #
   _item.name            "_emd_tomography_preparation.cryo_protectant"
   _item.category_id     emd_tomography_preparation
   _item.mandatory_code  no
   #
   _pdbx_item.name            "_emd_tomography_preparation.cryo_protectant"
   _pdbx_item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "2% glycerol"
   #
save_
#
save__emd_tomography_preparation.details
   _item_description.description  " Any additional details about specimen preparation."
   #
   _item.name            "_emd_tomography_preparation.details"
   _item.category_id     emd_tomography_preparation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;  Axonemes were mixed with 15-nm colloidal gold suspension conjugated with BSA.
   Suspended axonemes plus colloidal gold were loaded onto grids and plunge-frozen
   in liquid ethane with a Leica EM GP automated plunge-freezing device.
;

   #
save_
#
save_emd_high_pressure_freezing
   _category.description     "   Description of high pressure freezing"
   _category.id              emd_high_pressure_freezing
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_high_pressure_freezing.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_high_pressure_freezing.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_high_pressure_freezing.id"
   _item.category_id     emd_high_pressure_freezing
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_high_pressure_freezing.emd_tomography_preparation_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_high_pressure_freezing.emd_tomography_preparation_id"
   _item.category_id     emd_high_pressure_freezing
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_high_pressure_freezing.emd_tomography_preparation_id"
   _item_linked.parent_name  "_emd_tomography_preparation.id"
   #
save_
#
save__emd_high_pressure_freezing.instrument
   _item_description.description  "  The instrument used for high pressure freezing."
   #
   _item.name            "_emd_high_pressure_freezing.instrument"
   _item.category_id     emd_high_pressure_freezing
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Leica EM HP100"
   #
save_
#
save__emd_high_pressure_freezing.details
   _item_description.description  "  Additional details about high pressure freezing."
   #
   _item.name            "_emd_high_pressure_freezing.details"
   _item.category_id     emd_high_pressure_freezing
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
; High pressure freezing chamber was 250 um thick, 3.0 mm diameter,
  with central cavities 1.5 mm x 0.5 mm x 200 um deep.  The chamber
  was pre-coated with 0.5% lecithin in chloroform.
;

   #
save_
#
save_emd_fiducial_markers
   _category.description     "   Description of fiducial markers."
   _category.id              emd_fiducial_markers
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_fiducial_markers.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_fiducial_markers.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_fiducial_markers.id"
   _item.category_id     emd_fiducial_markers
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_fiducial_markers.emd_tomography_preparation_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_fiducial_markers.emd_tomography_preparation_id"
   _item.category_id     emd_fiducial_markers
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_fiducial_markers.emd_tomography_preparation_id"
   _item_linked.parent_name  "_emd_tomography_preparation.id"
   #
save_
#
save__emd_fiducial_markers.manufacturer
   _item_description.description  " Manufacturer source for the fiducial markers"
   #
   _item.name            "_emd_fiducial_markers.manufacturer"
   _item.category_id     emd_fiducial_markers
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  nanoprobes
   #
save_
#
save__emd_fiducial_markers.diameter
   _item_description.description  "  Diameter of the fiducial markers"
   #
   _item.name            "_emd_fiducial_markers.diameter"
   _item.category_id     emd_fiducial_markers
   _item.mandatory_code  yes
   #
   _item_units.code  nanometres
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.1  0.1  
     0.1  100  
     100  100  
   #
   _item_examples.case  14
   #
save_
#
save_emd_sectioning_focused_ion_beam
   _category.description     "   Description of sectioning by focused_ion_beam"
   _category.id              emd_sectioning_focused_ion_beam
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_sectioning_focused_ion_beam.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_sectioning_focused_ion_beam.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_sectioning_focused_ion_beam.id"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_sectioning_focused_ion_beam.emd_tomography_preparation_id
   _item_description.description  " Foreign key relationship to the EMD TOMOGRAPHY PREPARATION category"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.emd_tomography_preparation_id"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_sectioning_focused_ion_beam.emd_tomography_preparation_id"
   _item_linked.parent_name  "_emd_tomography_preparation.id"
   #
save_
#
save__emd_sectioning_focused_ion_beam.instrument
   _item_description.description  "  The instrument used for focused ion beam sectioning"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.instrument"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "FEI Quanta FIB"
   #
save_
#
save__emd_sectioning_focused_ion_beam.ion
   _item_description.description  "  The ion source used to ablate the specimen"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.ion"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "gallium ion"  
     "gold ion"  
     "iridium ion"  
   #
save_
#
save__emd_sectioning_focused_ion_beam.voltage
   _item_description.description  "  Voltage applied to the ion source, in kilovolts"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.voltage"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  kilovolts
   #
   _item_type.code  positive_int
   #
   _item_examples.case  30
   #
save_
#
save__emd_sectioning_focused_ion_beam.current
   _item_description.description  "   Current of the ion beam, in nanoamperes (nA)"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.current"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.001  0.001  
     0.001     20  
        20     20  
   #
save_
#
save__emd_sectioning_focused_ion_beam.dose_rate
   _item_description.description  "  ions per sq centimetre per second"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.dose_rate"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_units.code  ions_per_cm_squared_per_sec
   #
   _item_range.maximum  .
   _item_range.minimum  0
   #
save_
#
save__emd_sectioning_focused_ion_beam.duration
   _item_description.description  "  Milling time in seconds"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.duration"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  seconds
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__emd_sectioning_focused_ion_beam.temperature
   _item_description.description  "  Temperature of the sample during milling, in kelvins"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.temperature"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  kelvins
   #
   _item_type.code  positive_int
   #
   _item_examples.case  100
   #
save_
#
save__emd_sectioning_focused_ion_beam.initial_thickness
   _item_description.description  "  Initial sample thickness"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.initial_thickness"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  nanometres
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100000  100000  
     100000      10  
         10      10  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_sectioning_focused_ion_beam.initial_thickness"    10    10  
     "_emd_sectioning_focused_ion_beam.initial_thickness"    10  1000  
     "_emd_sectioning_focused_ion_beam.initial_thickness"  1000  1000  
   #
save_
#
save__emd_sectioning_focused_ion_beam.final_thickness
   _item_description.description  "  Final sample thickness"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.final_thickness"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  yes
   #
   _item_units.code  nanometres
   #
   _item_type.code  positive_int
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_sectioning_focused_ion_beam.final_thickness"   10   10  
     "_emd_sectioning_focused_ion_beam.final_thickness"   10  300  
     "_emd_sectioning_focused_ion_beam.final_thickness"  300  300  
   #
save_
#
save__emd_sectioning_focused_ion_beam.details
   _item_description.description  "  Additional details about FIB milling"
   #
   _item.name            "_emd_sectioning_focused_ion_beam.details"
   _item.category_id     emd_sectioning_focused_ion_beam
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_sectioning_ultramicrotomy
   _category.description     "   Description of sectioning by ultramicrotomy"
   _category.id              emd_sectioning_ultramicrotomy
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_sectioning_ultramicrotomy.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_sectioning_ultramicrotomy.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_sectioning_ultramicrotomy.id"
   _item.category_id     emd_sectioning_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_sectioning_ultramicrotomy.emd_tomography_preparation_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_sectioning_ultramicrotomy.emd_tomography_preparation_id"
   _item.category_id     emd_sectioning_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_sectioning_ultramicrotomy.emd_tomography_preparation_id"
   _item_linked.parent_name  "_emd_tomography_preparation.id"
   #
save_
#
save__emd_sectioning_ultramicrotomy.instrument
   _item_description.description  " Ultramicrotome instrument used for sectioning"
   #
   _item.name            "_emd_sectioning_ultramicrotomy.instrument"
   _item.category_id     emd_sectioning_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Leica EM UC7"
   #
save_
#
save__emd_sectioning_ultramicrotomy.temperature
   _item_description.description  "  Temperature of the sample during microtome sectioning, in kelvins"
   #
   _item.name            "_emd_sectioning_ultramicrotomy.temperature"
   _item.category_id     emd_sectioning_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_units.code  kelvins
   #
   _item_type.code  positive_int
   #
   _item_examples.case  100
   #
save_
#
save__emd_sectioning_ultramicrotomy.final_thickness
   _item_description.description  "  Final thickness of the sectioned sample, in nanometres"
   #
   _item.name            "_emd_sectioning_ultramicrotomy.final_thickness"
   _item.category_id     emd_sectioning_ultramicrotomy
   _item.mandatory_code  yes
   #
   _item_units.code  nanometres
   #
   _item_type.code  positive_int
   #
   _item_examples.case  60
   #
save_
#
save__emd_sectioning_ultramicrotomy.details
   _item_description.description  "  Additional details about the ultramicrotomy sample preparation"
   #
   _item.name            "_emd_sectioning_ultramicrotomy.details"
   _item.category_id     emd_sectioning_ultramicrotomy
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_crystal_formation
   _category.description     "   Description of growth of a 2D, 3D, or helical crystal array."
   _category.id              emd_crystal_formation
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_crystal_formation.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_crystal_formation.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_crystal_formation.id"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_crystal_formation.emd_specimen_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_crystal_formation.emd_specimen_id"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_crystal_formation.emd_specimen_id"
   _item_linked.parent_name  "_emd_specimen.id"
   #
save_
#
save__emd_crystal_formation.lipid_protein_ratio
   _item_description.description  "  The molar ratio of lipid to protein in the crystallized sample"
   #
   _item.name            "_emd_crystal_formation.lipid_protein_ratio"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  5.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_crystal_formation.lipid_mixture
   _item_description.description  "  Description of the lipid mixture used for crystallization"
   #
   _item.name            "_emd_crystal_formation.lipid_mixture"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "monoolein and monopalmitolein were mixed 1:1"
   #
save_
#
save__emd_crystal_formation.instrument
   _item_description.description  "  Instrument used to prepare the crystalline array"
   #
   _item.name            "_emd_crystal_formation.instrument"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Langmuir trough"  
     "Gryphon LCP"  
   #
save_
#
save__emd_crystal_formation.atmosphere
   _item_description.description  "  The type of atmosphere in which crystals were grown"
   #
   _item.name            "_emd_crystal_formation.atmosphere"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "    Crystallization was performed in an environmental chamber with constant nitrogen gas flow."
   #
save_
#
save__emd_crystal_formation.temperature
   _item_description.description  
;  The value of the temperature in kelvins used for
   growing the crystals.
;

   #
   _item.name            "_emd_crystal_formation.temperature"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  no
   #
   _item_units.code  kelvins
   #
   _item_type.code  positive_int
   #
   _item_examples.case  298
   #
save_
#
save__emd_crystal_formation.time
   _item_description.description  "  Time period for array crystallization, in time unit indicated (min, hr, day, month, year)"
   #
   _item.name            "_emd_crystal_formation.time"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  50
   #
save_
#
save__emd_crystal_formation.time_unit
   _item_description.description  "  Time unit for array crystallization"
   #
   _item.name            "_emd_crystal_formation.time_unit"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     MINUTE  
     HOUR    
     DAY     
     MONTH   
     YEAR    
   #
save_
#
save__emd_crystal_formation.details
   _item_description.description  "   Description of growth of a 2D, 3D, or helical crystal array."
   #
   _item.name            "_emd_crystal_formation.details"
   _item.category_id     emd_crystal_formation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;  Lysozyme (200 mg/ml) was mixed 1 to 1 with precipitant solution (3.5M sodium chloride,
   15% PEG5000, 50 mM sodium acetate pH 4.5). Microcrystals were grown by the hanging drop method.
;

   #
save_
#
save_emd_buffer
   _category.description     "   Buffer category"
   _category.id              emd_buffer
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_buffer.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;
    _emd_buffer.id                 1
    _emd_buffer.emd_specimen_id    1
    _emd_buffer.ph                 7.5
;

   #
save_
#
save__emd_buffer.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_buffer.id"
   _item.category_id     emd_buffer
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_buffer.emd_specimen_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_buffer.emd_specimen_id"
   _item.category_id     emd_buffer
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_buffer.emd_specimen_id"
   _item_linked.parent_name  "_emd_specimen.id"
   #
save_
#
save__emd_buffer.ph
   _item_description.description  "   The pH of the sample buffer"
   #
   _item.name            "_emd_buffer.ph"
   _item.category_id     emd_buffer
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  5.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  14.0
   #
save_
#
save__emd_buffer.details
   _item_description.description  "   Additional details about the buffer."
   #
   _item.name            "_emd_buffer.details"
   _item.category_id     emd_buffer
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Solutions were made fresh from concentrated to avoid microbial contamination"
   #
save_
#
save_emd_buffer_component
   _category.description     "   Buffer category"
   _category.id              emd_buffer_component
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_buffer_component.id"  
     "_emd_buffer_component.emd_buffer_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_buffer_component.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_buffer_component.id"
   _item.category_id     emd_buffer_component
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_buffer_component.emd_buffer_id
   _item_description.description  " Foreign key to the entry category."
   #
   _item.name            "_emd_buffer_component.emd_buffer_id"
   _item.category_id     emd_buffer_component
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_buffer_component.emd_buffer_id"
   _item_linked.parent_name  "_emd_buffer.id"
   #
save_
#
save__emd_buffer_component.formula
   _item_description.description  "formula for buffer component"
   #
   _item.name            "_emd_buffer_component.formula"
   _item.category_id     emd_buffer_component
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  NaCl
   #
save_
#
save__emd_buffer_component.name
   _item_description.description  "name of the buffer component"
   #
   _item.name            "_emd_buffer_component.name"
   _item.category_id     emd_buffer_component
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "sodium chloride"
   #
save_
#
save__emd_buffer_component.concentration
   _item_description.description  "   The concentration of the sample (arbitrary units)."
   #
   _item.name            "_emd_buffer_component.concentration"
   _item.category_id     emd_buffer_component
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  1.35
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_buffer_component.concentration_units
   _item_description.description  "   Units for the sample concentration value."
   #
   _item.name            "_emd_buffer_component.concentration_units"
   _item.category_id     emd_buffer_component
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  mg/mL
   #
save_
#
save_emd_staining
   _category.description     "   Staining category"
   _category.id              emd_staining
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_staining.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;
  _emd_staining.id                   1
  _emd_staining.emd_specimen_id      1
  _emd_staining.material             'Uranyl Acetate'
  _emd_staining.type                 NEGATIVE
;

   #
save_
#
save__emd_staining.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_staining.id"
   _item.category_id     emd_staining
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_staining.emd_specimen_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_staining.emd_specimen_id"
   _item.category_id     emd_staining
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_staining.emd_specimen_id"
   _item_linked.parent_name  "_emd_specimen.id"
   #
save_
#
save__emd_staining.material
   _item_description.description  " The chemical or compound used for staining"
   #
   _item.name            "_emd_staining.material"
   _item.category_id     emd_staining
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Uranyl Acetate"
   #
save_
#
save__emd_staining.type
   _item_description.description  "type of staining"
   #
   _item.name            "_emd_staining.type"
   _item.category_id     emd_staining
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     NEGATIVE  
     POSITIVE  
     NONE      
   #
save_
#
save__emd_staining.details
   _item_description.description  "   Staining procedure used in the specimen preparation."
   #
   _item.name            "_emd_staining.details"
   _item.category_id     emd_staining
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
; Negatively stained EM specimens were prepared using a carbon-sandwich technique
  and uranyl-formate stain.
;

   #
save_
#
save_emd_embedding
   _category.description     "   Sugar embedding category"
   _category.id              emd_embedding
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_embedding.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_embedding.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_embedding.id"
   _item.category_id     emd_embedding
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_embedding.emd_specimen_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_embedding.emd_specimen_id"
   _item.category_id     emd_embedding
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_embedding.emd_specimen_id"
   _item_linked.parent_name  "_emd_specimen.id"
   #
save_
#
save__emd_embedding.material
   _item_description.description  "   The embedding  material."
   #
   _item.name            "_emd_embedding.material"
   _item.category_id     emd_embedding
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "tannin and glucose"
   #
save_
#
save__emd_embedding.details
   _item_description.description  "   Staining procedure used in the specimen preparation."
   #
   _item.name            "_emd_embedding.details"
   _item.category_id     emd_embedding
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
; The crystal suspension was injected into the lens of a drop of buffer containing
  1 % tannin sitting on a carbon film supported by a molybdenum grid.  An equal volume
  of 1% glucose was then added and the solution thoroughly but gently mixed.  The grid
  was then blotted, air dried, and frozen in LN2.
;

   #
save_
#
save_emd_shadowing
   _category.description     "Data items related to shadowing of an EM specimen"
   _category.id              emd_shadowing
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_shadowing.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    " TODO -- category example"
   #
save_
#
save__emd_shadowing.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_shadowing.id"
   _item.category_id     emd_shadowing
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_shadowing.emd_specimen_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_shadowing.emd_specimen_id"
   _item.category_id     emd_shadowing
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_shadowing.emd_specimen_id"
   _item_linked.parent_name  "_emd_specimen.id"
   #
save_
#
save__emd_shadowing.material
   _item_description.description  " The chemical, compound or material used for shadowing"
   #
   _item.name            "_emd_shadowing.material"
   _item.category_id     emd_shadowing
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  Platinum
   #
save_
#
save__emd_shadowing.angle
   _item_description.description  "The shadowing angle (degrees)"
   #
   _item.name            "_emd_shadowing.angle"
   _item.category_id     emd_shadowing
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  20
   #
   _item_range.minimum  0.0
   _item_range.maximum  90.0
   #
save_
#
save__emd_shadowing.thickness
   _item_description.description  "Thickness of the deposited shadow coat, in angstroms."
   #
   _item.name            "_emd_shadowing.thickness"
   _item.category_id     emd_shadowing
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__emd_shadowing.details
   _item_description.description  "Additional details about specimen shadowing"
   #
   _item.name            "_emd_shadowing.details"
   _item.category_id     emd_shadowing
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "rotary shadowing"  
     "directional shadowing"  
     "shadowing was used to create a carbon replica"  
   #
save_
#
save_emd_grid
   _category.description     "Data items related to the specimen support (grid)"
   _category.id              emd_grid
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_grid.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    " TODO--category example"
   #
save_
#
save__emd_grid.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_grid.id"
   _item.category_id     emd_grid
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_grid.emd_specimen_id
   _item_description.description  " Foreign key relationship to the EMD SPECIMEN category"
   #
   _item.name            "_emd_grid.emd_specimen_id"
   _item.category_id     emd_grid
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_grid.emd_specimen_id"
   _item_linked.parent_name  "_emd_specimen.id"
   #
save_
#
save__emd_grid.model
   _item_description.description  "  Company and model of the grid"
   #
   _item.name            "_emd_grid.model"
   _item.category_id     emd_grid
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Quantifoil R2/2"
   #
   loop_
   _item_enumeration.value
     "PELCO Ultrathin Carbon with Lacey Carbon"  
     Quantifoil  
     "Quantifoil R0.6/1"  
     "Quantifoil R1.2/1.3"  
     "Quantifoil R2/1"  
     "Quantifoil R2/2"  
     "Quantifoil R2/4"  
     "Quantifoil R3/3"  
     "Quantifoil R3.5/1"  
     UltrAuFoil  
     "UltrAuFoil R1.2/1.3"  
     "UltrAuFoil R2/2"  
     "UltrAuFoil R0.6/1"  
     C-flat  
     C-flat-1.2/1.3  
     C-flat-1/1  
     C-flat-2/1  
     C-flat-2/2  
     "EMS Lacey Carbon"  
     Homemade  
   #
save_
#
save__emd_grid.material
   _item_description.description  "  The material used in the grid."
   #
   _item.name            "_emd_grid.material"
   _item.category_id     emd_grid
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     COPPER  
     COPPER/PALLADIUM  
     COPPER/RHODIUM  
     GOLD  
     "GRAPHENE OXIDE"  
     NICKEL  
     NICKEL/TITANIUM  
     PLATINUM  
     "SILICON NITRIDE"  
     TUNGSTEN  
     TITANIUM  
     MOLYBDENUM  
   #
save_
#
save__emd_grid.mesh
   _item_description.description  "   The value of the mesh size (divisions per inch) of the em grid."
   #
   _item.name            "_emd_grid.mesh"
   _item.category_id     emd_grid
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  400
   #
save_
#
save__emd_grid.details
   _item_description.description  "   Any additional details concerning the sample support."
   #
   _item.name            "_emd_grid.details"
   _item.category_id     emd_grid
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "The grid was coated with gold prior to use"
   #
save_
#
save_emd_support_film
   _category.description     "Data items to describe films supporting the specimen"
   _category.id              emd_support_film
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_support_film.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
   _emd_support_film.id                        1
   _emd_support_film.material             CARBON
;

   #
save_
#
save__emd_support_film.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_support_film.id"
   _item.category_id     emd_support_film
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_support_film.emd_grid_id
   _item_description.description  "  Pointer to _emd_grid"
   #
   _item.name            "_emd_support_film.emd_grid_id"
   _item.category_id     emd_support_film
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_support_film.emd_grid_id"
   _item_linked.parent_name  "_emd_grid.id"
   #
save_
#
save__emd_support_film.topology
   _item_description.description  "   The topology of the material from which the grid is made."
   #
   _item.name            "_emd_support_film.topology"
   _item.category_id     emd_support_film
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     CONTINUOUS  
     LACEY  
     HOLEY  
     "HOLEY ARRAY"  
   #
save_
#
save__emd_support_film.material
   _item_description.description  "   The support material covering the em grid."
   #
   _item.name            "_emd_support_film.material"
   _item.category_id     emd_support_film
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     CARBON  
     FORMVAR  
     "CELLULOSE ACETATE"  
     FORMVAR  
     GOLD  
     GRAPHENE  
     "GRAPHENE OXIDE"  
     PARLODION  
   #
save_
#
save__emd_support_film.thickness
   _item_description.description  "Thickness of the support film, in angstroms"
   #
   _item.name            "_emd_support_film.thickness"
   _item.category_id     emd_support_film
   _item.mandatory_code  no
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _pdbx_item_range.name     "_emd_support_film.thickness"
   _pdbx_item_range.minimum  1000
   _pdbx_item_range.maximum  20000
   #
save_
#
save_emd_grid_pretreatment
   _category.description     "   Data items describing glow discharge pretreatment for an EM grid"
   _category.id              emd_grid_pretreatment
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_grid_pretreatment.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "Example  1"
   _category_examples.case    TODO-category-example
   #
save_
#
save__emd_grid_pretreatment.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_grid_pretreatment.id"
   _item.category_id     emd_grid_pretreatment
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_grid_pretreatment.emd_grid_id
   _item_description.description  "  Pointer to _emd_grid"
   #
   _item.name            "_emd_grid_pretreatment.emd_grid_id"
   _item.category_id     emd_grid_pretreatment
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_grid_pretreatment.emd_grid_id"
   _item_linked.parent_name  "_emd_grid.id"
   #
save_
#
save__emd_grid_pretreatment.type
   _item_description.description  "Type of grid pretreatment"
   #
   _item.name            "_emd_grid_pretreatment.type"
   _item.category_id     emd_grid_pretreatment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "GLOW DISCHARGE"  
     "PLASMA CLEANING"  
   #
save_
#
save__emd_grid_pretreatment.time
   _item_description.description  "Time period for glow discharge of the em grid, in seconds"
   #
   _item.name            "_emd_grid_pretreatment.time"
   _item.category_id     emd_grid_pretreatment
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_units.code  seconds
   #
   _item_examples.case  60
   #
save_
#
save__emd_grid_pretreatment.atmosphere
   _item_description.description  "   The atmosphere used for glow discharge of the em grid."
   #
   _item.name            "_emd_grid_pretreatment.atmosphere"
   _item.category_id     emd_grid_pretreatment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     AIR        
     AMYLAMINE  
   #
save_
#
save__emd_grid_pretreatment.pressure
   _item_description.description  "Pressure of the glow discharge chamber, in pascals"
   #
   _item.name            "_emd_grid_pretreatment.pressure"
   _item.category_id     emd_grid_pretreatment
   _item.mandatory_code  no
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_examples.case  101325
   #
save_
#
save_emd_vitrification
   _category.description     
; Data items in the EMD_VITRIFICATION category
  record details about the method and cryogen used in
  rapid freezing of the sample on the grid prior to its
  insertion into the electron microscope
;

   _category.id              emd_vitrification
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_vitrification.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;
  _emd_vitrification.id                               1
  _emd_vitrification.cryogen_name                     "ETHANE"
  _emd_vitrification.chamber_humidity                 90
  _emd_vitrification.chamber_temperature              298
  _emd_vitrification.instrument                       VITROBOT
  _emd_vitrification.details
  ; Samples were prepared as thin layers of vitreous ice
  ;
;

   #
save_
#
save__emd_vitrification.id
   _item_description.description  " This data item is the primary key of the category."
   #
   _item.name            "_emd_vitrification.id"
   _item.category_id     emd_vitrification
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_vitrification.emd_specimen_id
   _item_description.description  " This data item is a pointer to _emd_specimen.id in the EMD_SPECIMEN category."
   #
   _item.name            "_emd_vitrification.emd_specimen_id"
   _item.category_id     emd_vitrification
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_vitrification.emd_specimen_id"
   _item_linked.parent_name  "_emd_specimen.id"
   #
save_
#
save__emd_vitrification.cryogen_name
   _item_description.description  " This is the name of the cryogen."
   #
   _item.name            "_emd_vitrification.cryogen_name"
   _item.category_id     emd_vitrification
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     ETHANE  
     ETHANE-PROPANE  
     HELIUM  
     METHANE  
     NITROGEN  
     PROPANE  
     "FREON 22"  
     "FREON 12"  
     OTHER  
   #
save_
#
save__emd_vitrification.chamber_humidity
   _item_description.description  
; Relative humidity (%) of air surrounding the specimen just prior to
vitrification.
;

   #
   _item.name            "_emd_vitrification.chamber_humidity"
   _item.category_id     emd_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0    0.0  
       0.0  100.0  
     100.0  100.0  
   #
   _item_examples.case  90
   #
save_
#
save__emd_vitrification.chamber_temperature
   _item_description.description  "  The temperature (in degrees Kelvin) of the sample just prior to vitrification."
   #
   _item.name            "_emd_vitrification.chamber_temperature"
   _item.category_id     emd_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_examples.case  298
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_emd_vitrification.chamber_temperature"
   _pdbx_item_range.minimum  273
   _pdbx_item_range.maximum  323
   #
save_
#
save__emd_vitrification.instrument
   _item_description.description  " The type of instrument used in the vitrification process."
   #
   _item.name            "_emd_vitrification.instrument"
   _item.category_id     emd_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "EMS-002 RAPID IMMERSION FREEZER"  
     "FEI VITROBOT MARK I"  
     "FEI VITROBOT MARK II"  
     "FEI VITROBOT MARK III"  
     "FEI VITROBOT MARK IV"  
     "GATAN CRYOPLUNGE 3"  
     "HOMEMADE PLUNGER"  
     "LEICA PLUNGER"  
     "LEICA EM GP"  
     "LEICA EM CPC"  
     "LEICA KF80"  
     "REICHERT-JUNG PLUNGER"  
     SPOTITON  
   #
save_
#
save__emd_vitrification.details
   _item_description.description  " The procedure for vitrification."
   #
   _item.name            "_emd_vitrification.details"
   _item.category_id     emd_vitrification
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "blot for 2 seconds before plunging"  
     "Vitrification carried out in argon atmosphere."  
   #
save_
#
save_emd_microscopy
   _category.description     
;  Data items in the EMD_MICROSCOPY category record details about
   the parameters used in imaging the sample in the electron microscope.
;

   _category.id              emd_microscopy
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_microscopy.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "  Example 1 - based on PDB entry 1DYL"
   _category_examples.case    
;
   _emd_microscopy.id                            1
   _emd_microscopy.microscope                    'FEI/PHILIPS CM200FEG'
   _emd_microscopy.specimen_holder_model         'GATAN LIQUID NITROGEN'
   _emd_microscopy.details                        .
   _emd_microscopy.acceleration_voltage           200
   _emd_microscopy.illumination_mode             'bright field'
   _emd_microscopy.imaging_mode                  'low dose'
   _emd_microscopy.nominal_cs                     2.0
   _emd_microscopy.nominal_defocus_min            975
   _emd_microscopy.nominal_defocus_max            7600
   _emd_microscopy.nominal_magnification          50000
   _emd_microscopy.calibrated_magnification       .
   _emd_microscopy.electron_source                FEG
;

   #
save_
#
save__emd_microscopy.id
   _item_description.description  
; The value of _emd_microscopy.id uniquely identifies
  one imaging experiment.
;

   #
   _item.name            "_emd_microscopy.id"
   _item.category_id     emd_microscopy
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_microscopy.emd_specimen_id
   _item_description.description  "  Foreign key to the EMD_SPECIMEN category"
   #
   _item.name            "_emd_microscopy.emd_specimen_id"
   _item.category_id     emd_microscopy
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_microscopy.emd_specimen_id"
   _item_linked.parent_name  "_emd_specimen.id"
   #
save_
#
save__emd_microscopy.microscope
   _item_description.description  "  The microscope model name."
   #
   _item.name            "_emd_microscopy.microscope"
   _item.category_id     emd_microscopy
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "FEI MORGAGNI"  
     "FEI POLARA 300"  
     "FEI TALOS ARCTICA"  
     "FEI TECNAI 10"  
     "FEI TECNAI 12"  
     "FEI TECNAI 20"  
     "FEI TECNAI ARCTICA"  
     "FEI TECNAI F20"  
     "FEI TECNAI F30"  
     "FEI TECNAI SPHERA"  
     "FEI TECNAI SPIRIT"  
     "FEI TITAN"  
     "FEI TITAN KRIOS"  
     "FEI/PHILIPS CM10"  
     "FEI/PHILIPS CM12"  
     "FEI/PHILIPS CM120T"  
     "FEI/PHILIPS CM200FEG"  
     "FEI/PHILIPS CM200FEG/SOPHIE"  
     "FEI/PHILIPS CM200FEG/ST"  
     "FEI/PHILIPS CM200FEG/UT"  
     "FEI/PHILIPS CM200T"  
     "FEI/PHILIPS CM300FEG/HE"  
     "FEI/PHILIPS CM300FEG/ST"  
     "FEI/PHILIPS CM300FEG/T"  
     "FEI/PHILIPS EM400"  
     "FEI/PHILIPS EM420"  
     "HITACHI EF2000"  
     "HITACHI H7600"  
     "HITACHI HF2000"  
     "HITACHI HF3000"  
     "HITACHI H3000 UHVEM"  
     "HITACHI H-9500SD"  
     "JEOL 100CX"  
     "JEOL 1000EES"  
     "JEOL 1010"  
     "JEOL 1200"  
     "JEOL 1200EX"  
     "JEOL 1200EXII"  
     "JEOL 1230"  
     "JEOL 1400"  
     "JEOL 2000EX"  
     "JEOL 2000EXII"  
     "JEOL 2010"  
     "JEOL 2010F"  
     "JEOL 2010HT"  
     "JEOL 2010HC"  
     "JEOL 2010UHR"  
     "JEOL 2011"  
     "JEOL 2100"  
     "JEOL 2100F"  
     "JEOL 2200FS"  
     "JEOL 2200FSC"  
     "JEOL 3000SFF"  
     "JEOL 3100FEF"  
     "JEOL 3100FFC"  
     "JEOL 3200FS"  
     "JEOL 3200FSC"  
     "JEOL KYOTO-3000SFF"  
     "JEOL 3200FSC"  
     "JEOL 4000"  
     "JEOL 4000EX"  
     "JEOL CRYO ARM 200"  
     "JEOL CRYO ARM 300"  
     "TFS GLACIOS"  
     "TFS KRIOS"  
     "TFS TALOS"  
     "TFS TALOS F200C"  
     "TFS TALOS L120C"  
     "TFS TUNDRA"  
     "ZEISS LEO912"  
     "ZEISS LIBRA120PLUS"  
   #
   _pdbx_item.name            "_emd_microscopy.microscope"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save__emd_microscopy.illumination_mode
   _item_description.description  " The mode of illumination."
   #
   _item.name            "_emd_microscopy.illumination_mode"
   _item.category_id     emd_microscopy
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "FLOOD BEAM"  
     "SPOT SCAN"  
     OTHER  
   #
save_
#
save__emd_microscopy.imaging_mode
   _item_description.description  
;  The imaging mode.
;

   #
   _item.name            "_emd_microscopy.imaging_mode"
   _item.category_id     emd_microscopy
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "BRIGHT FIELD"  
     "DARK FIELD"  
     DIFFRACTION  
     OTHER  
   #
save_
#
save__emd_microscopy.electron_source
   _item_description.description  " The source of electrons, e.g. electron gun."
   #
   _item.name            "_emd_microscopy.electron_source"
   _item.category_id     emd_microscopy
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "FIELD EMISSION GUN"  
     LAB6  
     "TUNGSTEN HAIRPIN"  
     OTHER  
   #
save_
#
save__emd_microscopy.acceleration_voltage
   _item_description.description  "  Value of the acceleration voltage (in kV) used for imaging."
   #
   _item.name            "_emd_microscopy.acceleration_voltage"
   _item.category_id     emd_microscopy
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_units.code  kilovolts
   #
   _item_examples.case  300
   #
   _pdbx_item_range.name     "_emd_microscopy.acceleration_voltage"
   _pdbx_item_range.minimum  100
   _pdbx_item_range.maximum  400
   #
save_
#
save__emd_microscopy.c2_aperture_diameter
   _item_description.description  
; The open diameter of the c2 condenser lens,
  in microns.
;

   #
   _item.name            "_emd_microscopy.c2_aperture_diameter"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  microns
   #
   _item_examples.case  100
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       1    1  
       1  150  
     150  150  
   #
   _pdbx_item_range.name     "_emd_microscopy.c2_aperture_diameter"
   _pdbx_item_range.minimum  50
   _pdbx_item_range.maximum  150
   #
save_
#
save__emd_microscopy.nominal_cs
   _item_description.description  
; The spherical aberration coefficient (Cs) of the condenser lens,
  in millimeters.
;

   #
   _item.name            "_emd_microscopy.nominal_cs"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
   _item_examples.case  2.7
   #
   loop_
   _item_range.minimum
   _item_range.maximum
      0   0  
      0  20  
     20  20  
   #
save_
#
save__emd_microscopy.nominal_defocus_min
   _item_description.description  
;   The minimum defocus value of the objective lens (in nanometres) used
    to obtain the recorded images. Negative values refer to overfocus.
;

   #
   _item.name            "_emd_microscopy.nominal_defocus_min"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_examples.case  1200
   #
   _pdbx_item_range.name     "_emd_microscopy.nominal_defocus_min"
   _pdbx_item_range.minimum  -20000
   _pdbx_item_range.maximum  20000
   #
save_
#
save__emd_microscopy.calibrated_defocus_min
   _item_description.description  
;   The minimum calibrated defocus value of the objective lens (in nanometres) used
    to obtain the recorded images. Negative values refer to overfocus.
;

   #
   _item.name            "_emd_microscopy.calibrated_defocus_min"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_examples.case  1200
   #
   _pdbx_item_range.name     "_emd_microscopy.calibrated_defocus_min"
   _pdbx_item_range.minimum  200
   _pdbx_item_range.maximum  10000
   #
save_
#
save__emd_microscopy.nominal_defocus_max
   _item_description.description  
;   The maximum defocus value of the objective lens (in nanometres) used
    to obtain the recorded images. Negative values refer to overfocus.
;

   #
   _item.name            "_emd_microscopy.nominal_defocus_max"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_examples.case  5000
   #
   _pdbx_item_range.name     "_emd_microscopy.nominal_defocus_max"
   _pdbx_item_range.minimum  -20000
   _pdbx_item_range.maximum  20000
   #
save_
#
save__emd_microscopy.calibrated_defocus_max
   _item_description.description  
;   The maximum calibrated defocus value of the objective lens (in nanometres) used
    to obtain the recorded images. Negative values refer to overfocus.
;

   #
   _item.name            "_emd_microscopy.calibrated_defocus_max"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  nanometres
   #
   _item_examples.case  5000
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -30000  -30000  
     -30000   30000  
      30000   30000  
   #
save_
#
save__emd_microscopy.nominal_magnification
   _item_description.description  "  Nominal magnification of the microscope"
   #
   _item.name            "_emd_microscopy.nominal_magnification"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  50000
   #
   _item_range.minimum  1000
   _item_range.maximum  500000
   #
save_
#
save__emd_microscopy.calibrated_magnification
   _item_description.description  "  Calibrated magnification of the microscope"
   #
   _item.name            "_emd_microscopy.calibrated_magnification"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  50230
   #
   _pdbx_item_range.name     "_emd_microscopy.calibrated_magnification"
   _pdbx_item_range.minimum  1000
   _pdbx_item_range.maximum  100000
   #
save_
#
save__emd_microscopy.specimen_holder_model
   _item_description.description  " The name of the model of specimen holder used during imaging."
   #
   _item.name            "_emd_microscopy.specimen_holder_model"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "FEI TITAN KRIOS AUTOGRID HOLDER"  
     "FISCHIONE 2550"  
     "GATAN 626 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"  
     "GATAN 910 MULTI-SPECIMEN SINGLE TILT CRYO TRANSFER HOLDER"  
     "GATAN 914 HIGH TILT LIQUID NITROGEN CRYO TRANSFER TOMOGRAPHY HOLDER"  
     "GATAN 915 DOUBLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"  
     "GATAN CHDT 3504 DOUBLE TILT HIGH RESOLUTION NITROGEN COOLING HOLDER"  
     "GATAN CT3500 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"  
     "GATAN CT3500TR SINGLE TILT ROTATION LIQUID NITROGEN CRYO TRANSFER HOLDER"  
     "GATAN ELSA 698 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"  
     "GATAN HC 3500 SINGLE TILT HEATING/NITROGEN COOLING HOLDER"  
     "GATAN HCHST 3008 SINGLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER"  
     "GATAN HCHDT 3010 DOUBLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER"  
     "GATAN UHRST 3500 SINGLE TILT ULTRA HIGH RESOLUTION NITROGEN COOLING HOLDER"  
     "GATAN ULTDT ULTRA LOW TEMPERATURE DOUBLE TILT HELIUM COOLING HOLDER"  
     "GATAN ULTST ULTRA LOW TEMPERATURE SINGLE TILT HELIUM COOLING HOLDER"  
     "GATAN HELIUM"  
     "GATAN LIQUID NITROGEN"  
     "HOME BUILD"  
     JEOL  
     "JEOL CRYOSPECPORTER"  
     "JEOL 3200FSC CRYOHOLDER"  
     "PHILIPS ROTATION HOLDER"  
     "SIDE ENTRY, EUCENTRIC"  
     "FISCHIONE INSTRUMENTS DUAL AXIS TOMOGRAPHY HOLDER"  
     OTHER  
   #
save_
#
save__emd_microscopy.cooling_holder_cryogen
   _item_description.description  
;    Cryogen type used to maintain the specimen stage temperature during imaging
     in the microscope.
;

   #
   _item.name            "_emd_microscopy.cooling_holder_cryogen"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     HELIUM    
     NITROGEN  
   #
save_
#
save__emd_microscopy.temperature_min
   _item_description.description  
;    The minimum stage temperature (degrees Kelvin) during imaging
     in the microscope.
;

   #
   _item.name            "_emd_microscopy.temperature_min"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_examples.case  70
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_emd_microscopy.temperature_min"
   _pdbx_item_range.minimum  2
   _pdbx_item_range.maximum  310
   #
save_
#
save__emd_microscopy.temperature_max
   _item_description.description  
;    The maximum stage temperature (degrees Kelvin) during imaging
     in the microscope.
;

   #
   _item.name            "_emd_microscopy.temperature_max"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   _item_examples.case  70
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_emd_microscopy.temperature_max"
   _pdbx_item_range.minimum  2
   _pdbx_item_range.maximum  310
   #
save_
#
save__emd_microscopy.alignment_procedure
   _item_description.description  "  The type of procedure used to align the microscope electron beam."
   #
   _item.name            "_emd_microscopy.alignment_procedure"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     NONE  
     BASIC  
     "ZEMLIN TABLEAU"  
     "COMA FREE"  
     OTHER  
   #
save_
#
save__emd_microscopy.residual_tilt
   _item_description.description  "  Residual tilt, in milliradians"
   #
   _item.name            "_emd_microscopy.residual_tilt"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_microscopy.details
   _item_description.description  "  Any additional details about the microscope settings."
   #
   _item.name            "_emd_microscopy.details"
   _item.category_id     emd_microscopy
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " Preliminary grid screening was performed manually."
   #
save_
#
save_emd_specialist_optics
   _category.description     "   Description of a few specialist optics apparatus"
   _category.id              emd_specialist_optics
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_specialist_optics.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    
;  _emd_specialist_optics.id                        1
   _emd_specialist_optics.emd_microscopy_id         1
   _emd_specialist_optics.chr_aberration_corrector 'CEOS manufactured Cc corrector'
   _emd_specialist_optics.phase_plate               ?
   _emd_specialist_optics.sph_aberration_corrector  ?
   _emd_specialist_optics.energyfilter_lower        0
   _emd_specialist_optics.energyfilter_upper        15
   _emd_specialist_optics.energyfilter_name         'GIF Bioquantum'
;

   #
save_
#
save__emd_specialist_optics.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_specialist_optics.id"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_specialist_optics.emd_microscopy_id
   _item_description.description  "  Foreign key to the EMD_MICROSCOPY category"
   #
   _item.name            "_emd_specialist_optics.emd_microscopy_id"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_specialist_optics.phase_plate
   _item_description.description  "  Phase plate information"
   #
   _item.name            "_emd_specialist_optics.phase_plate"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " ZERNIKE PHASE PLATE"
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_emd_specialist_optics.phase_plate"  "ZERNIKE PHASE PLATE"  .  
     "_emd_specialist_optics.phase_plate"  "VOLTA PHASE PLATE"    .  
     "_emd_specialist_optics.phase_plate"  OTHER                  .  
   #
save_
#
save__emd_specialist_optics.sph_aberration_corrector
   _item_description.description  "  Spherical aberration corrector information"
   #
   _item.name            "_emd_specialist_optics.sph_aberration_corrector"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " Microscope was modified with a Cs corrector with two hexapole elements."
   #
save_
#
save__emd_specialist_optics.chr_aberration_corrector
   _item_description.description  "  Chromatic aberration corrector information"
   #
   _item.name            "_emd_specialist_optics.chr_aberration_corrector"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " CEOS manufactured Cc corrector"
   #
save_
#
save__emd_specialist_optics.energyfilter_name
   _item_description.description  "   The type of energy filter spectrometer"
   #
   _item.name            "_emd_specialist_optics.energyfilter_name"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "GIF 200"
   #
   loop_
   _item_enumeration.value
     "GIF Bioquantum"  
     "GIF Quantum ERS"  
     "GIF Quantum ER"  
     "GIF Quantum SE"  
     "GIF Quantum LS"  
     "GIF Tridiem 4K"  
     "GIF Tridiem 2K"  
     "GIF 2002"  
     "GIF 2000"  
     "GIF 200"  
     "TFS Selectris"  
     "TFS Selectris X"  
     "In-column Omega Filter"  
   #
save_
#
save__emd_specialist_optics.energyfilter_lower
   _item_description.description  "   The energy filter range lower value in electron volts (eV) set by spectrometer."
   #
   _item.name            "_emd_specialist_optics.energyfilter_lower"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electron_volts
   #
   _item_examples.case  0
   #
save_
#
save__emd_specialist_optics.energyfilter_upper
   _item_description.description  "   The energy filter range upper value in electron volts (eV) set by spectrometer."
   #
   _item.name            "_emd_specialist_optics.energyfilter_upper"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electron_volts
   #
   _item_examples.case  15
   #
save_
#
save__emd_specialist_optics.energyfilter_slit_width
   _item_description.description  "   The energy filter range slit width in electron volts (eV)."
   #
   _item.name            "_emd_specialist_optics.energyfilter_slit_width"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electron_volts
   #
   _item_examples.case  35
   #
   loop_
   _item_range.minimum
   _item_range.maximum
        0.0     0.0  
        0.0  1000.0  
     1000.0  1000.0  
   #
save_
#
save__emd_specialist_optics.details
   _item_description.description  "  Details on the use of the phase plate"
   #
   _item.name            "_emd_specialist_optics.details"
   _item.category_id     emd_specialist_optics
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  " Phase plate evolution varied between different microscopes used to collect data but positions were shifted once phase evolution progressed past 120 degrees."
   #
save_
#
save_emd_microscopy_crystallography
   _category.description     "   Microscopy parameters relevant only for crystallography"
   _category.id              emd_microscopy_crystallography
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_microscopy_crystallography.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_microscopy_crystallography.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_microscopy_crystallography.id"
   _item.category_id     emd_microscopy_crystallography
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_microscopy_crystallography.emd_microscopy_id
   _item_description.description  "  Foreign key to the EMD_MICROSCOPY category"
   #
   _item.name            "_emd_microscopy_crystallography.emd_microscopy_id"
   _item.category_id     emd_microscopy_crystallography
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_microscopy_crystallography.camera_length
   _item_description.description  
;    The camera length (in millimeters). The camera length is the
     product of the objective focal length and the combined magnification
     of the intermediate and projector lenses when the microscope is
     operated in the diffraction mode.
;

   #
   _item.name            "_emd_microscopy_crystallography.camera_length"
   _item.category_id     emd_microscopy_crystallography
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
   _item_examples.case  800
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_microscopy_crystallography.tilt_angle_list
   _item_description.description  " Comma-separated list of tilt angles (in degrees) used in the electron diffraction experiment."
   #
   _item.name            "_emd_microscopy_crystallography.tilt_angle_list"
   _item.category_id     emd_microscopy_crystallography
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  20,40,50,55
   #
save_
#
save_emd_microscopy_tomography
   _category.description     "   Microscopy parameters only relevant for tomography"
   _category.id              emd_microscopy_tomography
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_microscopy_tomography.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_microscopy_tomography.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_microscopy_tomography.id"
   _item.category_id     emd_microscopy_tomography
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_microscopy_tomography.emd_microscopy_id
   _item_description.description  "  Foreign key to the EMD_MICROSCOPY category"
   #
   _item.name            "_emd_microscopy_tomography.emd_microscopy_id"
   _item.category_id     emd_microscopy_tomography
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_microscopy_tomography.dual_tilt_axis_rotation
   _item_description.description  "  Angular difference between axis1 and axis2 in degrees"
   #
   _item.name            "_emd_microscopy_tomography.dual_tilt_axis_rotation"
   _item.category_id     emd_microscopy_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.minimum  0.0
   _item_range.maximum  180.0
   #
save_
#
save__emd_microscopy_tomography.axis1_min_angle
   _item_description.description  
;  The minimum angle at which the specimen was tilted to obtain
   recorded images (axis 1).
;

   #
   _item.name            "_emd_microscopy_tomography.axis1_min_angle"
   _item.category_id     emd_microscopy_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  -70
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -90.0  -90.0  
     -90.0   90.0  
      90.0   90.0  
   #
save_
#
save__emd_microscopy_tomography.axis1_max_angle
   _item_description.description  
;  The maximum angle at which the specimen was tilted to obtain
   recorded images (axis 1).
;

   #
   _item.name            "_emd_microscopy_tomography.axis1_max_angle"
   _item.category_id     emd_microscopy_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  70
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -90.0  -90.0  
     -90.0   90.0  
      90.0   90.0  
   #
save_
#
save__emd_microscopy_tomography.axis1_angle_increment
   _item_description.description  
;  The angle increment of specimen tilting to obtain the
   recorded images (axis 1).
;

   #
   _item.name            "_emd_microscopy_tomography.axis1_angle_increment"
   _item.category_id     emd_microscopy_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  2
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_microscopy_tomography.axis2_min_angle
   _item_description.description  
;  The minimum angle at which the specimen was tilted to obtain
   recorded images (axis 1).
;

   #
   _item.name            "_emd_microscopy_tomography.axis2_min_angle"
   _item.category_id     emd_microscopy_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  -70
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -90.0  -90.0  
     -90.0   90.0  
      90.0   90.0  
   #
save_
#
save__emd_microscopy_tomography.axis2_max_angle
   _item_description.description  
;  The maximum angle at which the specimen was tilted to obtain
   recorded images (axis 1).
;

   #
   _item.name            "_emd_microscopy_tomography.axis2_max_angle"
   _item.category_id     emd_microscopy_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  70
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -90.0  -90.0  
     -90.0   90.0  
      90.0   90.0  
   #
save_
#
save__emd_microscopy_tomography.axis2_angle_increment
   _item_description.description  
;  The angle increment of specimen tilting to obtain the
   recorded images (axis 1).
;

   #
   _item.name            "_emd_microscopy_tomography.axis2_angle_increment"
   _item.category_id     emd_microscopy_tomography
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _item_units.code  degrees
   #
   _item_examples.case  2
   #
save_
#
save_emd_image_recording
   _category.description     
;  Data items in the EMD_IMAGE_RECORDING category record details
   of the image recording (either film/microdensitometer or electronic detector)
   and parameters for image digitization.
;

   _category.id              emd_image_recording
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_image_recording.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "  Example 1 -  images collected on film"
   _category_examples.case    
;
   _emd_image_recording.id                              1
   _emd_image_recording.emd_microscopy_id               1
   _emd_image_recording.number_real_images              48
   _emd_image_recording.film_or_detector_model          'FEI CETA (4k x 4k)'
   _emd_image_recording.detector_mode                   COUNTING
;

   #
save_
#
save__emd_image_recording.id
   _item_description.description  
;    The item _emd_image_recording.id uniquely identifies
     a set of recorded images.
;

   #
   _item.name            "_emd_image_recording.id"
   _item.category_id     emd_image_recording
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_image_recording.emd_microscopy_id
   _item_description.description  " This data item the id of the microscopy settings used in the imaging."
   #
   _item.name            "_emd_image_recording.emd_microscopy_id"
   _item.category_id     emd_image_recording
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_image_recording.emd_microscopy_id"
   _item_linked.parent_name  "_emd_microscopy.id"
   #
save_
#
save__emd_image_recording.film_or_detector_model
   _item_description.description  
;    The detector type used for recording images.
     Usually film , CCD camera or direct electron detector.
;

   #
   _item.name            "_emd_image_recording.film_or_detector_model"
   _item.category_id     emd_image_recording
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "AGFA SCIENTA FILM"  
     "KODAK 4489 FILM"  
     "KODAK SO-163 FILM"  
     "GENERIC FILM"  
     "GENERIC IMAGE PLATES"  
     "DIRECT ELECTRON APOLLO (4k x 4k)"  
     "DIRECT ELECTRON DE-10 (5k x 4k)"  
     "DIRECT ELECTRON DE-12 (4k x 3k)"  
     "DIRECT ELECTRON DE-16 (4k x 4k)"  
     "DIRECT ELECTRON DE-20 (5k x 3k)"  
     "DIRECT ELECTRON DE-64 (8k x 8k)"  
     "FEI CETA (4k x 4k)"  
     "FEI EAGLE (2k x 2k)"  
     "FEI EAGLE (4k x 4k)"  
     "FEI FALCON I (4k x 4k)"  
     "FEI FALCON II (4k x 4k)"  
     "FEI FALCON III (4k x 4k)"  
     "FEI FALCON IV (4k x 4k)"  
     "GATAN MULTISCAN"  
     "GATAN ORIUS SC200 (2k x 2k)"  
     "GATAN ORIUS SC600 (2.7k x 2.7k)"  
     "GATAN ORIUS SC1000 (4k x 2.7k)"  
     "GATAN ULTRASCAN 1000 (2k x 2k)"  
     "GATAN ULTRASCAN 4000 (4k x 4k)"  
     "GATAN ULTRASCAN 10000 (10k x 10k)"  
     "GATAN K2 (4k x 4k)"  
     "GATAN K2 BASE (4k x 4k)"  
     "GATAN K2 SUMMIT (4k x 4k)"  
     "GATAN K2 IS (4k x 4k)"  
     "GATAN K2 QUANTUM (4k x 4k)"  
     "GATAN K3 (6k x 4k)"  
     "GATAN K3 BIOQUANTUM (6k x 4k)"  
     "GENERIC GATAN (2k x 2k)"  
     "GENERIC GATAN (4k x 4k)"  
     "GENERIC GATAN"  
     "PROSCAN TEM-PIV (2k x 2k)"  
     "SIA 15C (3k x 3k)"  
     "TVIPS TEMCAM-F816 (8k x 8k)"  
     "TVIPS TEMCAM-F415 (4k x 4k)"  
     "TVIPS TEMCAM-F416 (4k x 4k)"  
     "TVIPS TEMCAM-F216 (2k x 2k)"  
     "TVIPS TEMCAM-F224 (2k x 2k)"  
     "GENERIC TVIPS (2k x 2k)"  
     "GENERIC TVIPS (4k x 4k)"  
     "GENERIC TVIPS"  
     "GENERIC CCD (2k x 2k)"  
     "GENERIC CCD (4k x 4k)"  
     "GENERIC CCD"  
     OTHER  
   #
save_
#
save__emd_image_recording.detector_mode
   _item_description.description  "    The detector mode used during image recording."
   #
   _item.name            "_emd_image_recording.detector_mode"
   _item.category_id     emd_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     COUNTING          
     INTEGRATING       
     SUPER-RESOLUTION  
     OTHER             
   #
save_
#
save__emd_image_recording.number_grids_imaged
   _item_description.description  "  Number of grids in the microscopy session"
   #
   _item.name            "_emd_image_recording.number_grids_imaged"
   _item.category_id     emd_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_image_recording.number_real_images
   _item_description.description  "    The number of micrograph images collected."
   #
   _item.name            "_emd_image_recording.number_real_images"
   _item.category_id     emd_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_image_recording.number_diffraction_images
   _item_description.description  "    The number of diffraction images collected."
   #
   _item.name            "_emd_image_recording.number_diffraction_images"
   _item.category_id     emd_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_image_recording.average_exposure_time
   _item_description.description  " The average exposure time for each image."
   #
   _item.name            "_emd_image_recording.average_exposure_time"
   _item.category_id     emd_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
   _item_examples.case  2.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  240.0
   #
   _pdbx_item_range.name     "_emd_image_recording.average_exposure_time"
   _pdbx_item_range.minimum  0
   _pdbx_item_range.maximum  180
   #
save_
#
save__emd_image_recording.average_electron_dose_per_image
   _item_description.description  " The electron dose received by the specimen per image (electrons per square angstrom)."
   #
   _item.name            "_emd_image_recording.average_electron_dose_per_image"
   _item.category_id     emd_image_recording
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  electrons_angstrom_squared
   #
   _item_examples.case  30.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_emd_image_recording.average_electron_dose_per_image"
   _pdbx_item_range.minimum  1
   _pdbx_item_range.maximum  1000
   #
save_
#
save__emd_image_recording.average_electron_dose_per_subtomogram
   _item_description.description  " The average total electron dose received by the specimen for each subtomogram (electrons per square angstrom)."
   #
   _item.name            "_emd_image_recording.average_electron_dose_per_subtomogram"
   _item.category_id     emd_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electrons_angstrom_squared
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0    .  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_image_recording.average_electron_dose_per_subtomogram"  10   10  
     "_emd_image_recording.average_electron_dose_per_subtomogram"  10  200  
   #
save_
#
save__emd_image_recording.details
   _item_description.description  "    Any additional details about image recording."
   #
   _item.name            "_emd_image_recording.details"
   _item.category_id     emd_image_recording
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " Images were collected in movie-mode at 17 frames per second"
   #
save_
#
save_emd_image_digitization
   _category.description     "   Details about the digitization"
   _category.id              emd_image_digitization
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_image_digitization.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_image_digitization.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_image_digitization.id"
   _item.category_id     emd_image_digitization
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_image_digitization.emd_image_recording_id
   _item_description.description  "  Foreign key to the EMD_IMAGE_RECORDING"
   #
   _item.name            "_emd_image_digitization.emd_image_recording_id"
   _item.category_id     emd_image_digitization
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_image_digitization.emd_image_recording_id"
   _item_linked.parent_name  "_emd_image_recording.id"
   #
save_
#
save__emd_image_digitization.scanner
   _item_description.description  "    The scanner model."
   #
   _item.name            "_emd_image_digitization.scanner"
   _item.category_id     emd_image_digitization
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_emd_image_digitization.scanner"
   _pdbx_item.mandatory_code  yes
   #
   loop_
   _item_enumeration.value
     "EIKONIX IEEE 488"  
     "EMIL 10"  
     IMACON  
     OPTRONICS  
     "PERKIN ELMER"  
     "NIKON COOLSCAN"  
     "NIKON SUPER COOLSCAN 9000"  
     "PATCHWORK DENSITOMETER"  
     PRIMESCAN  
     TEMSCAN  
     "ZEISS SCAI"  
     OTHER  
   #
save_
#
save__emd_image_digitization.dimension_width
   _item_description.description  "  Width of the scanned image, in  pixels"
   #
   _item.name            "_emd_image_digitization.dimension_width"
   _item.category_id     emd_image_digitization
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  1034
   #
save_
#
save__emd_image_digitization.dimension_height
   _item_description.description  "  Height of the scanned image, in pixels"
   #
   _item.name            "_emd_image_digitization.dimension_height"
   _item.category_id     emd_image_digitization
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  1034
   #
save_
#
save__emd_image_digitization.sampling_interval
   _item_description.description  "    The sampling step size (microns) of the scanner."
   #
   _item.name            "_emd_image_digitization.sampling_interval"
   _item.category_id     emd_image_digitization
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  microns
   #
   _item_examples.case  1.7
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0    0.0  
       0.0    0.0  
     100.0  100.0  
   #
   _pdbx_item_range.name     "_emd_image_digitization.sampling_interval"
   _pdbx_item_range.minimum  5
   _pdbx_item_range.maximum  15
   #
save_
#
save__emd_image_digitization.frames_per_image
   _item_description.description  "    Total number of time-slice (movie) frames taken per image."
   #
   _item.name            "_emd_image_digitization.frames_per_image"
   _item.category_id     emd_image_digitization
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  10
   #
save_
#
save__emd_image_digitization.used_frames_per_image
   _item_description.description  "    Range of time-slice (movie) frames used for the reconstruction."
   #
   _item.name            "_emd_image_digitization.used_frames_per_image"
   _item.category_id     emd_image_digitization
   _item.mandatory_code  no
   #
   _item_type.code  int-range
   #
   _item_examples.case  2-10
   #
save_
#
save_emd_two_d_crystal_parameters
   _category.description     
;          Data items in the EMD_SYMMETRY_2DX category record
           2D crystal symmetry parameters utilized in a 3DEM reconstruction.
;

   _category.id              emd_two_d_crystal_parameters
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_two_d_crystal_parameters.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_two_d_crystal_parameters.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_two_d_crystal_parameters.id"
   _item.category_id     emd_two_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_two_d_crystal_parameters.emd_image_processing_id
   _item_description.description  "   pointer to _emd_image_processing.id in the EMD_IMAGE_PROCESSING category."
   #
   _item.name            "_emd_two_d_crystal_parameters.emd_image_processing_id"
   _item.category_id     emd_two_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_two_d_crystal_parameters.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_two_d_crystal_parameters.a
   _item_description.description  "      Unit-cell length a in angstroms."
   #
   _item.name            "_emd_two_d_crystal_parameters.a"
   _item.category_id     emd_two_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__emd_two_d_crystal_parameters.b
   _item_description.description  "      Unit-cell length b in angstroms."
   #
   _item.name            "_emd_two_d_crystal_parameters.b"
   _item.category_id     emd_two_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__emd_two_d_crystal_parameters.c
   _item_description.description  "      Thickness of 2D crystal"
   #
   _item.name            "_emd_two_d_crystal_parameters.c"
   _item.category_id     emd_two_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__emd_two_d_crystal_parameters.c_sampling_length
   _item_description.description  "   Length used to sample the reciprocal lattice lines in the c-direction."
   #
   _item.name            "_emd_two_d_crystal_parameters.c_sampling_length"
   _item.category_id     emd_two_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__emd_two_d_crystal_parameters.gamma
   _item_description.description  "      Unit-cell angle gamma in degrees."
   #
   _item.name            "_emd_two_d_crystal_parameters.gamma"
   _item.category_id     emd_two_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_default.value  90.0
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  120.0
   #
save_
#
save__emd_two_d_crystal_parameters.plane_group
   _item_description.description  
;     There are 17 plane groups classified as oblique, rectangular, square, and hexagonal.
      To describe the symmetry of 2D crystals of biological molecules,
      plane groups are expanded to equivalent noncentrosymmetric space groups.
      The 2D crystal plane corresponds to the 'ab' plane of the space group.

      Enumerated space group descriptions include the plane group number in parentheses,
      the H-M plane group symbol, and the plane group class.
;

   #
   _item.name            "_emd_two_d_crystal_parameters.plane_group"
   _item.category_id     emd_two_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "P 1"        "(1) p1,   oblique"  
     "P 2"        "(2) p2,   oblique"  
     "P 1 2"      "(3) pm,   rectangular"  
     "P 1 21"     "(4) pg,   rectangular"  
     "C 1 2"      "(5) cm,   rectangular"  
     "P 2 2 2"    "(6) 2mm,  rectangular"  
     "P 2 2 21"   "(7) p2mg, rectangular"  
     "P 2 21 21"  "(8) p2gg, rectangular"  
     "C 2 2 2"    "(9) c2mm, rectangular"  
     "P 4"        "(10) p4,   square"  
     "P 4 2 2"    "(11) p4mm, square"  
     "P 4 21 2"   "(12) p4gm, square"  
     "P 3"        "(13) p3,   hexagonal"  
     "P 3 1 2"    "(14) p3m1, hexagonal"  
     "P 3 2 1"    "(15) p31m, hexagonal"  
     "P 6"        "(16) p6,   hexagonal"  
     "P 6 2 2"    "(17) p6mm, hexagonal"  
   #
save_
#
save_emd_three_d_crystal_parameters
   _category.description     
;          Data items in the EMD_SYMMETRY_3DX category record
           3D crystal symmetry parameters utilized in 3DEM reconstruction averaging.
;

   _category.id              emd_three_d_crystal_parameters
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_three_d_crystal_parameters.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_three_d_crystal_parameters.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_three_d_crystal_parameters.id"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_three_d_crystal_parameters.emd_image_processing_id
   _item_description.description  "   pointer to _emd_image_processing.id in the EMD_IMAGE_PROCESSING category."
   #
   _item.name            "_emd_three_d_crystal_parameters.emd_image_processing_id"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_three_d_crystal_parameters.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_three_d_crystal_parameters.a
   _item_description.description  "      Unit-cell length a in angstroms."
   #
   _item.name            "_emd_three_d_crystal_parameters.a"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__emd_three_d_crystal_parameters.b
   _item_description.description  "      Unit-cell length b in angstroms."
   #
   _item.name            "_emd_three_d_crystal_parameters.b"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__emd_three_d_crystal_parameters.c
   _item_description.description  "      Unit-cell length c in angstroms."
   #
   _item.name            "_emd_three_d_crystal_parameters.c"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  62.4
   #
save_
#
save__emd_three_d_crystal_parameters.gamma
   _item_description.description  "      Unit-cell angle gamma in degrees."
   #
   _item.name            "_emd_three_d_crystal_parameters.gamma"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_default.value  90.0
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  120.0
   #
save_
#
save__emd_three_d_crystal_parameters.alpha
   _item_description.description  "   Unit-cell angle alpha in degrees."
   #
   _item.name            "_emd_three_d_crystal_parameters.alpha"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_default.value  90.0
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  120.0
   #
save_
#
save__emd_three_d_crystal_parameters.beta
   _item_description.description  "   Unit-cell angle beta in degrees."
   #
   _item.name            "_emd_three_d_crystal_parameters.beta"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_default.value  90.0
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  120.0
   #
save_
#
save__emd_three_d_crystal_parameters.space_group
   _item_description.description  "     Space group name."
   #
   _item.name            "_emd_three_d_crystal_parameters.space_group"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "P 1"  
     "P 21 21 2"  
     "I 4"  
     "H 3"  
   #
save_
#
save__emd_three_d_crystal_parameters.space_group_number
   _item_description.description  "   Space group number."
   #
   _item.name            "_emd_three_d_crystal_parameters.space_group_number"
   _item.category_id     emd_three_d_crystal_parameters
   _item.mandatory_code  yes
   #
   _item_range.maximum  230
   _item_range.minimum  0
   #
   _item_type.code  positive_int
   #
   _item_examples.case  22
   #
save_
#
save_emd_symmetry_point
   _category.description     
;   Data items in the EMD_SYMMETRY_POINT category indicate
    point symmetry imposed in a 3DEM reconstruction.
;

   _category.id              emd_symmetry_point
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_symmetry_point.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_symmetry_point.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_symmetry_point.id"
   _item.category_id     emd_symmetry_point
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_symmetry_point.emd_image_processing_id
   _item_description.description  "   pointer to _emd_image_processing.id in the EMD_IMAGE_PROCESSING category."
   #
   _item.name            "_emd_symmetry_point.emd_image_processing_id"
   _item.category_id     emd_symmetry_point
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_symmetry_point.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_symmetry_point.group
   _item_description.description  " The symmetry type applied to the reconstruction"
   #
   _item.name            "_emd_symmetry_point.group"
   _item.category_id     emd_symmetry_point
   _item.mandatory_code  no
   #
   _item_type.code  point_group
   #
   loop_
   _item_examples.case
     C1  
     C3  
   #
save_
#
save_emd_helical_parameters
   _category.description     
;   Data items in this category record details
    for a helical or filament type 3DEM reconstruction.
;

   _category.id              emd_helical_parameters
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_helical_parameters.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_helical_parameters.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_helical_parameters.id"
   _item.category_id     emd_helical_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_helical_parameters.emd_image_processing_id
   _item_description.description  "   pointer to _emd_image_processing.id in the EMD_IMAGE_PROCESSING category."
   #
   _item.name            "_emd_helical_parameters.emd_image_processing_id"
   _item.category_id     emd_helical_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_helical_parameters.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_helical_parameters.axial_symmetry
   _item_description.description  "   Symmetry of the helical axis, either cyclic (Cn) or dihedral (Dn), where n>=1."
   #
   _item.name            "_emd_helical_parameters.axial_symmetry"
   _item.category_id     emd_helical_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  point_group_helical
   #
   loop_
   _item_examples.case
     C1  
     C3  
     D7  
   #
save_
#
save__emd_helical_parameters.delta_phi
   _item_description.description  "    The angular rotation per helical subunit in degrees. Negative values indicate left-handed helices; positive values indicate right handed helices."
   #
   _item.name            "_emd_helical_parameters.delta_phi"
   _item.category_id     emd_helical_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -180.0  180.0  
      180.0  180.0  
   #
   _item_examples.case  -34.616000
   #
save_
#
save__emd_helical_parameters.delta_z
   _item_description.description  "    The axial rise per subunit in the helical assembly."
   #
   _item.name            "_emd_helical_parameters.delta_z"
   _item.category_id     emd_helical_parameters
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  17.400000
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save_emd_image_processing
   _category.description     
;  Data items in the EMD_IMAGE_PROCESSING category
   record details of the EM image processing procedure.
;

   _category.id              emd_image_processing
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_image_processing.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    "TODO -- category example"
   #
save_
#
save__emd_image_processing.id
   _item_description.description  "  This data item provides a unique identifier for each data processing block."
   #
   _item.name            "_emd_image_processing.id"
   _item.category_id     emd_image_processing
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_image_processing.emd_image_recording_id
   _item_description.description  "  Foreign key to the EMD_IMAGE_RECORDING"
   #
   _item.name            "_emd_image_processing.emd_image_recording_id"
   _item.category_id     emd_image_processing
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_image_processing.emd_image_recording_id"
   _item_linked.parent_name  "_emd_image_recording.id"
   #
save_
#
save__emd_image_processing.details
   _item_description.description  "    Method details."
   #
   _item.name            "_emd_image_processing.details"
   _item.category_id     emd_image_processing
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " The selected images were high-pass filtered and normalized"
   #
save_
#
save_emd_startup_model
   _category.description     
;   The startup model employed to begin refinement of the parameters for
    a 3DEM reconstruction
;

   _category.id              emd_startup_model
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_startup_model.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_startup_model.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_startup_model.id"
   _item.category_id     emd_startup_model
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_startup_model.emd_image_processing_id
   _item_description.description  "  Foreign key to the EMD_IMAGE_PROCESSING category"
   #
   _item.name            "_emd_startup_model.emd_image_processing_id"
   _item.category_id     emd_startup_model
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_startup_model.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_startup_model.type
   _item_description.description  " Type of startup model (map density) used to initiate the reconstruction"
   #
   _item.name            "_emd_startup_model.type"
   _item.category_id     emd_startup_model
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "RANDOM CONICAL TILT"  
     "ORTHOGONAL TILT"  
     "EMDB MAP"  
     "PDB ENTRY"  
     "INSILICO MODEL"  
     NONE  
     OTHER  
   #
save_
#
save__emd_startup_model.random_conical_tilt_number_images
   _item_description.description  "  number of images used to generate the random conical tilt startup model"
   #
   _item.name            "_emd_startup_model.random_conical_tilt_number_images"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  40
   #
save_
#
save__emd_startup_model.random_conical_tilt_angle
   _item_description.description  "  Angular difference between the conical tilt images used to generate the startup model"
   #
   _item.name            "_emd_startup_model.random_conical_tilt_angle"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  60
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0    0.0  
       0.0  180.0  
     180.0  180.0  
   #
save_
#
save__emd_startup_model.orthogonal_tilt_number_images
   _item_description.description  "  number of images used to generate the orthogonal tilt startup model"
   #
   _item.name            "_emd_startup_model.orthogonal_tilt_number_images"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  40
   #
save_
#
save__emd_startup_model.orthogonal_tilt_angle1
   _item_description.description  "  Tilt angle for the 1st image set of the orthogonal tilt pairs"
   #
   _item.name            "_emd_startup_model.orthogonal_tilt_angle1"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  -45
   #
   _item_range.minimum  -180.0
   _item_range.maximum  180.0
   #
save_
#
save__emd_startup_model.orthogonal_tilt_angle2
   _item_description.description  "  Tilt angle for the 2nd image set of the orthogonal tilt pairs"
   #
   _item.name            "_emd_startup_model.orthogonal_tilt_angle2"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  45
   #
   _item_range.minimum  -180.0
   _item_range.maximum  180.0
   #
save_
#
save__emd_startup_model.emdb_id
   _item_description.description  "  EMDB id of the map used as the startup model"
   #
   _item.name            "_emd_startup_model.emdb_id"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  emd_id
   #
save_
#
save__emd_startup_model.pdb_id
   _item_description.description  "  PDB id of the model coordinates used to generate the startup model"
   #
   _item.name            "_emd_startup_model.pdb_id"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  pdb_id
   #
save_
#
save__emd_startup_model.insilico_model
   _item_description.description  '  Description of the "in silico" model used to generate the startup model'
   #
   _item.name            "_emd_startup_model.insilico_model"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__emd_startup_model.other
   _item_description.description  "  Description of other method/source used to generate the startup model"
   #
   _item.name            "_emd_startup_model.other"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__emd_startup_model.details
   _item_description.description  "  Any additional details about generating the startup model"
   #
   _item.name            "_emd_startup_model.details"
   _item.category_id     emd_startup_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_angle_assignment
   _category.description     "   Category to describe the euler angle assignement"
   _category.id              emd_angle_assignment
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_angle_assignment.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
;   _emd_angle_assignment.id                       1
    _emd_angle_assignment.emd_image_processing_id  1
    _emd_angle_assignment.order                    FINAL
    _emd_angle_assignment.type                     'COMMON LINE'
;

   #
save_
#
save__emd_angle_assignment.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_angle_assignment.id"
   _item.category_id     emd_angle_assignment
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_angle_assignment.emd_image_processing_id
   _item_description.description  "  Foreign key to the EMD_IMAGE_PROCESSING category"
   #
   _item.name            "_emd_angle_assignment.emd_image_processing_id"
   _item.category_id     emd_angle_assignment
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_angle_assignment.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_angle_assignment.order
   _item_description.description  "  Stage of the reconstruction in which the angle assignments were made."
   #
   _item.name            "_emd_angle_assignment.order"
   _item.category_id     emd_angle_assignment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     INITIAL  
     FINAL    
   #
save_
#
save__emd_angle_assignment.type
   _item_description.description  "  The procedure used to assigned euler angles."
   #
   _item.name            "_emd_angle_assignment.type"
   _item.category_id     emd_angle_assignment
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "PROJECTION MATCHING"  
     "COMMON LINE"  
     "ANGULAR RECONSTITUTION"  
     "COMMON LINE"  
     "RANDOM ASSIGNMENT"  
     "NOT APPLICABLE"  
     "MAXIMUM LIKELIHOOD"  
     OTHER  
   #
save_
#
save__emd_angle_assignment.projection_matching_number_reference_projections
   _item_description.description  "  Number of reference projections used for euler angle assignment"
   #
   _item.name            "_emd_angle_assignment.projection_matching_number_reference_projections"
   _item.category_id     emd_angle_assignment
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_angle_assignment.projection_matching_merit_function
   _item_description.description  "  Overall figure of merit for projection matching"
   #
   _item.name            "_emd_angle_assignment.projection_matching_merit_function"
   _item.category_id     emd_angle_assignment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Correlation coeficient (CC)"
   #
save_
#
save__emd_angle_assignment.projection_matching_angular_sampling
   _item_description.description  "  Angular sampling of projection matching"
   #
   _item.name            "_emd_angle_assignment.projection_matching_angular_sampling"
   _item.category_id     emd_angle_assignment
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  1.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   _pdbx_item_range.name     "_emd_angle_assignment.projection_matching_angular_sampling"
   _pdbx_item_range.minimum  0
   _pdbx_item_range.maximum  10
   #
save_
#
save__emd_angle_assignment.details
   _item_description.description  "  Any additional details about euler angle assignment"
   #
   _item.name            "_emd_angle_assignment.details"
   _item.category_id     emd_angle_assignment
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_final_reconstruction
   _category.description     
;  Data items in the EMD_FINAL_RECONSTRUCTION category
   record details of the 3D reconstruction procedure.
;

   _category.id              emd_final_reconstruction
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_final_reconstruction.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    "TODO--category example"
   #
save_
#
save__emd_final_reconstruction.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_final_reconstruction.id"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_final_reconstruction.emd_image_processing_id
   _item_description.description  "  Foreign key to the EMD_IMAGE_PROCESSING category"
   #
   _item.name            "_emd_final_reconstruction.emd_image_processing_id"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_final_reconstruction.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_final_reconstruction.number_images_used
   _item_description.description  
; The number of particle or segment images used in the 3d reconstruction. It
  the case of subtomogram averaging, it refers to the number of
  subtomograms used in the final reconstruction. In the case of tomography, it
  refers to the number of tilted images.
;

   #
   _item.name            "_emd_final_reconstruction.number_images_used"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _pdbx_item.name            "_emd_final_reconstruction.number_images_used"
   _pdbx_item.mandatory_code  yes
   #
   _item_examples.case  300
   #
save_
#
save__emd_final_reconstruction.number_classes_used
   _item_description.description  "   This number of classes used in the final 3d reconstruction"
   #
   _item.name            "_emd_final_reconstruction.number_classes_used"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  300
   #
save_
#
save__emd_final_reconstruction.symmetry_type
   _item_description.description  " The symmetry type applied to the reconstruction"
   #
   _item.name            "_emd_final_reconstruction.symmetry_type"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     POINT  
     HELICAL  
     "2D CRYSTAL"  
     "3D CRYSTAL"  
   #
save_
#
save__emd_final_reconstruction.algorithm
   _item_description.description  "    The reconstruction algorithm/technique used to generate the map."
   #
   _item.name            "_emd_final_reconstruction.algorithm"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     "ALGEBRAIC (ARTS)"  
     "SIMULTANEOUS ITERATIVE (SIRT)"  
     "BACK PROJECTION"  
     "EXACT BACK PROJECTION"  
     "FOURIER SPACE"  
   #
save_
#
save__emd_final_reconstruction.resolution
   _item_description.description  "    The final resolution (in angstroms)of the 3d reconstruction."
   #
   _item.name            "_emd_final_reconstruction.resolution"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
   loop_
   _item_examples.case
      8.9  
     10.0  
   #
   _pdbx_item_range.name     "_emd_final_reconstruction.resolution"
   _pdbx_item_range.minimum  1
   _pdbx_item_range.maximum  30
   #
save_
#
save__emd_final_reconstruction.resolution_method
   _item_description.description  
;    The  method used to determine the final resolution
     of the 3d reconstruction.
     The Fourier Shell Correlation criterion as a measure of
     resolution is based on the concept of splitting the (2D)
     data set into two halves; averaging each and comparing them
     using the Fourier Ring Correlation (FRC) technique.
;

   #
   _item.name            "_emd_final_reconstruction.resolution_method"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "FSC at 0.5 cut-off"
   #
   loop_
   _item_enumeration.value
     "FSC 0.5 CUT-OFF"  
     "FSC 0.33 CUT-OFF"  
     "FSC 0.143 CUT-OFF"  
     "FSC 3 SIGMA CUT-OFF"  
     "FSC 1/2 BIT CUT-OFF"  
     "DIFFRACTION PATTERN/LAYERLINES"  
     OTHER  
   #
save_
#
save__emd_final_reconstruction.fsc_type
   _item_description.description  
; ** DEPRECATED **
 Indicates whether the FSC criterion used for resolution determination
 used fully independent maps (gold standard) or semi-indpendent maps.
;

   #
   _item.name            "_emd_final_reconstruction.fsc_type"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Gold standard"
   #
   loop_
   _item_enumeration.value
     "EVEN/ODD MAPS REFINED TOTALLY INDEPENDENT (GOLD STANDARD)"  
     "EVEN/ODD MAPS REFINED AGAINST THE SAME MODEL (SEMI-INDEPENDENT)"  
   #
save_
#
save__emd_final_reconstruction.refinement_type
   _item_description.description  " Indicates details on how the half-maps used for resolution determination (usually by FSC) have been generated."
   #
   _item.name            "_emd_final_reconstruction.refinement_type"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "HALF-MAPS REFINED AGAINST SAME DATA"
   #
   loop_
   _item_enumeration.value
     "HALF-MAPS REFINED AGAINST SAME DATA"  
     "HALF-MAPS REFINED WITH FREQUENCY RANGE OMITTED"  
     "HALF-MAPS REFINED INDEPENDENTLY"  
     "HALF-MAPS REFINED INDEPENDENTLY WITH FREQUENCY RANGE OMITTED"  
     OTHER  
   #
save_
#
save__emd_final_reconstruction.details
   _item_description.description  "    Any additional details about the 3d reconstruction procedure."
   #
   _item.name            "_emd_final_reconstruction.details"
   _item.category_id     emd_final_reconstruction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "    a modified version of SPIDER program was used for the reconstruction"
   #
save_
#
save_emd_final_classification
   _category.description     "   Information about the final 2D/3D classification"
   _category.id              emd_final_classification
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_final_classification.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO -- category example"
   #
save_
#
save__emd_final_classification.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_final_classification.id"
   _item.category_id     emd_final_classification
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_final_classification.emd_image_processing_id
   _item_description.description  "  Foreign key to the EMD_IMAGE_PROCESSING category"
   #
   _item.name            "_emd_final_classification.emd_image_processing_id"
   _item.category_id     emd_final_classification
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_final_classification.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_final_classification.type
   _item_description.description  "  Space (2D/3D) for the classification."
   #
   _item.name            "_emd_final_classification.type"
   _item.category_id     emd_final_classification
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     2D  
     3D  
   #
save_
#
save__emd_final_classification.number_classes
   _item_description.description  "  The number of classes used in the final 2D/3D classification"
   #
   _item.name            "_emd_final_classification.number_classes"
   _item.category_id     emd_final_classification
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  200
   #
save_
#
save__emd_final_classification.average_number_images_per_class
   _item_description.description  "  The average number of images or volumes per class in the final 2D/3D classification"
   #
   _item.name            "_emd_final_classification.average_number_images_per_class"
   _item.category_id     emd_final_classification
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  75
   #
save_
#
save__emd_final_classification.details
   _item_description.description  "  Additional details about the final 2D/3D classification"
   #
   _item.name            "_emd_final_classification.details"
   _item.category_id     emd_final_classification
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
; The final 2D classification had a highly asymmetric distribution owing to preferred orientations
  in the prepared specimen
;

   #
save_
#
save_emd_particle_selection
   _category.description     
;   Data items in this category
    record details of images from scanned micrographs and the
    number of particles selected from a scanned set of micrographs.
;

   _category.id              emd_particle_selection
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_particle_selection.id"  
     "_emd_particle_selection.emd_image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
   _emd_particle_selection.id                             1
   _emd_particle_selection.emd_image_processing_id        1
   _emd_particle_selection.number_particles_selected      5267
   _emd_particle_selection.method                         'INTERACTIVE'
;

   #
save_
#
save__emd_particle_selection.id
   _item_description.description  
;  Ordinal identifier
;

   #
   _item.name            "_emd_particle_selection.id"
   _item.category_id     emd_particle_selection
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_particle_selection.emd_image_processing_id
   _item_description.description  
;  The value of _emd_particle_selection.emd_image_processing_id points to
   the EMD_IMAGE_PROCESSING category.
;

   #
   _item.name            "_emd_particle_selection.emd_image_processing_id"
   _item.category_id     emd_particle_selection
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_particle_selection.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_particle_selection.number_particles_selected
   _item_description.description  "    The number of particles selected from the projection set of images."
   #
   _item.name            "_emd_particle_selection.number_particles_selected"
   _item.category_id     emd_particle_selection
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_examples.case  840
   #
save_
#
save__emd_particle_selection.reference_model
   _item_description.description  "  Description of reference model used for particle selection"
   #
   _item.name            "_emd_particle_selection.reference_model"
   _item.category_id     emd_particle_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__emd_particle_selection.method
   _item_description.description  "    The method used for selecting particles"
   #
   _item.name            "_emd_particle_selection.method"
   _item.category_id     emd_particle_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "particles picked interactively from monitor"
   #
save_
#
save__emd_particle_selection.details
   _item_description.description  
; Additional detail such as description of filters used, if selection was
manual or automated, and/or template details.
;

   #
   _item.name            "_emd_particle_selection.details"
   _item.category_id     emd_particle_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "negative monitor contrast facilitated particle picking"
   #
save_
#
save_emd_volume_selection
   _category.description     "   Volume selection in image processing"
   _category.id              emd_volume_selection
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_volume_selection.id"  
     "_emd_volume_selection.emd_image_processing_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  
;  Example 1 - based on PDB entry 1DYL and laboratory records for the
                structure corresponding to PDB entry 1DYL
;

   _category_examples.case    
;
   _emd_volume_selection.id                             1
   _emd_volume_selection.emd_image_processing_id        1
   _emd_volume_selection.number_volumes_extracted       5267
   _emd_volume_selection.method                         'INTERACTIVE'
;

   #
save_
#
save__emd_volume_selection.id
   _item_description.description  
;  Ordinal identifier
;

   #
   _item.name            "_emd_volume_selection.id"
   _item.category_id     emd_volume_selection
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_volume_selection.emd_image_processing_id
   _item_description.description  
;  The value of _emd_volume_selection.emd_image_processing_id points to
   the EMD_IMAGE_PROCESSING category.
;

   #
   _item.name            "_emd_volume_selection.emd_image_processing_id"
   _item.category_id     emd_volume_selection
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_volume_selection.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_volume_selection.number_tomograms
   _item_description.description  "    The number of tomograms used in the extraction/selection"
   #
   _item.name            "_emd_volume_selection.number_tomograms"
   _item.category_id     emd_volume_selection
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  20
   #
save_
#
save__emd_volume_selection.number_volumes_extracted
   _item_description.description  "    The number of volumes selected from the projection set of images."
   #
   _item.name            "_emd_volume_selection.number_volumes_extracted"
   _item.category_id     emd_volume_selection
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  840
   #
save_
#
save__emd_volume_selection.reference_model
   _item_description.description  "  Description of reference model used for volume selection"
   #
   _item.name            "_emd_volume_selection.reference_model"
   _item.category_id     emd_volume_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__emd_volume_selection.method
   _item_description.description  "    The method used for selecting volumes."
   #
   _item.name            "_emd_volume_selection.method"
   _item.category_id     emd_volume_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "volumes picked interactively"
   #
save_
#
save__emd_volume_selection.details
   _item_description.description  "    Any additional details used for selecting volumes."
   #
   _item.name            "_emd_volume_selection.details"
   _item.category_id     emd_volume_selection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "negative monitor contrast facilitated volume picking"
   #
save_
#
save_emd_ctf_correction
   _category.description     "   Description of the Contrast Transfer Function (CTF) correction"
   _category.id              emd_ctf_correction
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_ctf_correction.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  
;
     Example 1
;

   _category_examples.case    
;
    _emd_ctf_correction.id                                1
    _emd_ctf_correction.emd_image_processing_id           1
    _emd_ctf_correction.simple                            'PHASE FLIPPING ONLY'
;

   #
save_
#
save__emd_ctf_correction.id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_ctf_correction.id"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_ctf_correction.emd_image_processing_id
   _item_description.description  "  Pointer to _emd_image_processing.id"
   #
   _item.name            "_emd_ctf_correction.emd_image_processing_id"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_ctf_correction.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_ctf_correction.simple
   _item_description.description  "  Type of CTF correction applied"
   #
   _item.name            "_emd_ctf_correction.simple"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "PHASE FLIPPING ONLY"  
     "PHASE FLIPPING AND AMPLITUDE CORRECTION"  
     NONE  
   #
save_
#
save__emd_ctf_correction.phase_reversal
   _item_description.description  "  Yes if Phase reversal (flipping) was performed"
   #
   _item.name            "_emd_ctf_correction.phase_reversal"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_ctf_correction.phase_reversal_anisotropic
   _item_description.description  "  Yes if Anisotropic phase reversal (flipping) was performed"
   #
   _item.name            "_emd_ctf_correction.phase_reversal_anisotropic"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_ctf_correction.phase_reversal_correction_space
   _item_description.description  "  CTF phase reversal correction space"
   #
   _item.name            "_emd_ctf_correction.phase_reversal_correction_space"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     REAL        
     RECIPROCAL  
   #
save_
#
save__emd_ctf_correction.amplitude_correction
   _item_description.description  "  Yes if CTF amplitude correction was performed"
   #
   _item.name            "_emd_ctf_correction.amplitude_correction"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_ctf_correction.amplitude_correction_factor
   _item_description.description  "  Amplitude correction factor used in CTF correction"
   #
   _item.name            "_emd_ctf_correction.amplitude_correction_factor"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__emd_ctf_correction.amplitude_correction_space
   _item_description.description  "  CTF amplitude correction space"
   #
   _item.name            "_emd_ctf_correction.amplitude_correction_space"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     REAL        
     RECIPROCAL  
   #
save_
#
save__emd_ctf_correction.correction_operation
   _item_description.description  "  CTF correction operation"
   #
   _item.name            "_emd_ctf_correction.correction_operation"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     MULTIPLICATION  
     DIVISION        
   #
save_
#
save__emd_ctf_correction.details
   _item_description.description  "  Any additional details about CTF correction"
   #
   _item.name            "_emd_ctf_correction.details"
   _item.category_id     emd_ctf_correction
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " CTF amplitude correction was performed following 3D reconstruction"
   #
save_
#
save_emd_crystallography_stats
   _category.description     "   Statistical parameters for electron diffraction measurements"
   _category.id              emd_crystallography_stats
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_crystallography_stats.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO -- category example"
   #
save_
#
save__emd_crystallography_stats.id
   _item_description.description  "  Identifier for this category"
   #
   _item.name            "_emd_crystallography_stats.id"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_crystallography_stats.emd_image_processing_id
   _item_description.description  "  Pointer to _emd_image_processing.id"
   #
   _item.name            "_emd_crystallography_stats.emd_image_processing_id"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_crystallography_stats.emd_image_processing_id"
   _item_linked.parent_name  "_emd_image_processing.id"
   #
save_
#
save__emd_crystallography_stats.number_intensities_measured
   _item_description.description  "  Total number of diffraction intensities measured (before averaging)"
   #
   _item.name            "_emd_crystallography_stats.number_intensities_measured"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  1590
   #
save_
#
save__emd_crystallography_stats.number_structure_factors
   _item_description.description  "  Number of structure factors obtained (merged amplitudes + phases)"
   #
   _item.name            "_emd_crystallography_stats.number_structure_factors"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  325
   #
save_
#
save__emd_crystallography_stats.fourier_space_coverage
   _item_description.description  
;  Completeness of the structure factor data within the defined space group
   at the reported resolution (percent).
;

   #
   _item.name            "_emd_crystallography_stats.fourier_space_coverage"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  89.3
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0  100.0  
     100.0  100.0  
   #
save_
#
save__emd_crystallography_stats.r_sym
   _item_description.description  "  Rsym value (percent)"
   #
   _item.name            "_emd_crystallography_stats.r_sym"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.244
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0  100.0  
     100.0  100.0  
   #
save_
#
save__emd_crystallography_stats.r_merge
   _item_description.description  "  Rmerge value (percent)"
   #
   _item.name            "_emd_crystallography_stats.r_merge"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  0.198
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0  100.0  
     100.0  100.0  
   #
save_
#
save__emd_crystallography_stats.overall_phase_error
   _item_description.description  "  Overall phase error in degrees"
   #
   _item.name            "_emd_crystallography_stats.overall_phase_error"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  17.5
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     0.0    0.0  
     0.0  180.0  
   #
save_
#
save__emd_crystallography_stats.overall_phase_residual
   _item_description.description  " Overall phase residual in degrees"
   #
   _item.name            "_emd_crystallography_stats.overall_phase_residual"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  17.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  180.0
   #
save_
#
save__emd_crystallography_stats.phase_error_rejection_criteria
   _item_description.description  "  Criteria used to reject phases"
   #
   _item.name            "_emd_crystallography_stats.phase_error_rejection_criteria"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "  Structure factors with phase errors higher than 20 degrees were omitted from refinement"
   #
save_
#
save__emd_crystallography_stats.high_resolution
   _item_description.description  "  High resolution limit of the structure factor data, in angstroms"
   #
   _item.name            "_emd_crystallography_stats.high_resolution"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  7.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_crystallography_stats.details
   _item_description.description  "  Any addition details about the structure factor measurements"
   #
   _item.name            "_emd_crystallography_stats.details"
   _item.category_id     emd_crystallography_stats
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  " Phases were obtained from micrograph images of the 2D crystals"
   #
save_
#
save_emd_crystallography_shell
   _category.description     
;   Statistical parameters for electron diffraction measurements
    within a resolution shell
;

   _category.id              emd_crystallography_shell
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_crystallography_shell.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO -- category example"
   #
save_
#
save__emd_crystallography_shell.id
   _item_description.description  "  Unique identifier for the category emd_crystallography_shell"
   #
   _item.name            "_emd_crystallography_shell.id"
   _item.category_id     emd_crystallography_shell
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_crystallography_shell.emd_crystallography_stats_id
   _item_description.description  "  Pointer to _emd_crystallography.stats_id"
   #
   _item.name            "_emd_crystallography_shell.emd_crystallography_stats_id"
   _item.category_id     emd_crystallography_shell
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_crystallography_shell.high_resolution
   _item_description.description  "  High resolution limit for this shell (angstroms)"
   #
   _item.name            "_emd_crystallography_shell.high_resolution"
   _item.category_id     emd_crystallography_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  3.0
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_crystallography_shell.low_resolution
   _item_description.description  "  Low resolution limit for this shell (angstroms)"
   #
   _item.name            "_emd_crystallography_shell.low_resolution"
   _item.category_id     emd_crystallography_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_examples.case  5.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_crystallography_shell.number_structure_factors
   _item_description.description  "  Number of measured structure factors in this resolution shell"
   #
   _item.name            "_emd_crystallography_shell.number_structure_factors"
   _item.category_id     emd_crystallography_shell
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_examples.case  244
   #
save_
#
save__emd_crystallography_shell.phase_residual
   _item_description.description  "  Phase residual for this resolution shell, in degrees"
   #
   _item.name            "_emd_crystallography_shell.phase_residual"
   _item.category_id     emd_crystallography_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  13.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  180.0
   #
save_
#
save__emd_crystallography_shell.fourier_space_coverage
   _item_description.description  "  Completeness of the structure factor data within this resolution shell, in percent"
   #
   _item.name            "_emd_crystallography_shell.fourier_space_coverage"
   _item.category_id     emd_crystallography_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  93.2
   #
   loop_
   _item_range.minimum
   _item_range.maximum
       0.0  100.0  
     100.0  100.0  
   #
save_
#
save__emd_crystallography_shell.multiplicity
   _item_description.description  "  Multiplicity (average number of measurements) for the structure factors in this resolution shell"
   #
   _item.name            "_emd_crystallography_shell.multiplicity"
   _item.category_id     emd_crystallography_shell
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_examples.case  2.5
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save_emd_modelling
   _category.description     
;    Data items record details of the method of fitting atomic
     coordinates from a PDB file into a 3d-em volume map file
;

   _category.id              emd_modelling
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_modelling.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "  Example 1 - based on PDB entry 3IYD"
   _category_examples.case    
;
   _emd_modelling.id                      1
   _emd_modelling.refinement_protocol     'FLEXIBLE FIT'
   _emd_modelling.target_criteria         'map-derived potential energy'
   _emd_modelling.overall_b_value         .
   _emd_modelling.ref_space               REAL
   _emd_modelling.details
   ;A complete ternary complex model was generated by rigid-body fitting of
    multiple PDB entries, followed with a homology modelling step for RNAP.
    The model geometry was regularized with PHENIX and then refined against
    the EM map with Yup.scx using default parameters.
   ;
;

   #
save_
#
save__emd_modelling.id
   _item_description.description  
;    The value of _emd_modelling.id must uniquely identify
     a fitting procedure of atomic coordinates
     into 3DEM reconstructed volume map.
;

   #
   _item.name            "_emd_modelling.id"
   _item.category_id     emd_modelling
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_modelling.refinement_protocol
   _item_description.description  
;    The method used to fit atomic coordinates
     into the 3DEM reconstructed map.
;

   #
   _item.name            "_emd_modelling.refinement_protocol"
   _item.category_id     emd_modelling
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "RIGID BODY FIT"  
     "FLEXIBLE FIT"  
     "BACKBONE TRACE"  
     "AB INITIO MODEL"  
     OTHER  
   #
save_
#
save__emd_modelling.details
   _item_description.description  
;    Any additional details regarding fitting of atomic
     coordinates into the 3d-em volume.
;

   #
   _item.name            "_emd_modelling.details"
   _item.category_id     emd_modelling
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "   Initial local fitting was done using Chimera and then NMFF was used for flexible fitting."
   #
save_
#
save__emd_modelling.target_criteria
   _item_description.description  
; The value used to evaluate the quality of fit of the atomic coordinate to the
3DEM map
;

   #
   _item.name            "_emd_modelling.target_criteria"
   _item.category_id     emd_modelling
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Correlation coefficient"
   #
save_
#
save__emd_modelling.overall_b_value
   _item_description.description  "     The overall B (temperature factor) value for the 3d-em volume."
   #
   _item.name            "_emd_modelling.overall_b_value"
   _item.category_id     emd_modelling
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  200
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__emd_modelling.ref_space
   _item_description.description  
;    A flag to indicate whether fitting was carried out in real
     or reciprocal refinement space.
;

   #
   _item.name            "_emd_modelling.ref_space"
   _item.category_id     emd_modelling
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     REAL        
     RECIPROCAL  
   #
save_
#
save_emd_modelling_initial_model
   _category.description     
;  Data items in the EMD_FIT_LIST category
   lists the methods of fitting atomic coordinates from a PDB file
   into a 3d-em volume map file
;

   _category.id              emd_modelling_initial_model
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_modelling_initial_model.emd_modelling_id"  
     "_emd_modelling_initial_model.id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "  Example 1  -- based on PDB entry 3IYD"
   _category_examples.case    
;  loop_
   _emd_modelling_initial_model.emd_modelling_id
   _emd_modelling_initial_model.id
   _emd_modelling_initial_model.pdb_id
   _emd_modelling_initial_model.pdb_chain_id
   _emd_modelling_initial_model.details
   1 1 1LB2 A,B,J,K
   ;CAP-alphaCTD-DNA complex chains A,J,K duplicated thru 2-fold xtal symmetry
   ;
   1 2 1BDF A,B     'RNAP alpha NTD dimer'
   1 3 2AUK A       'RNAP beta-prime subunit G/Gprime insert'
   1 4 1SIG A       'RNAP sigma70 subunit'
   1 5 3DXJ A,B,C,D,E,F 'Thermus thermophilus RNAP'
;

   #
save_
#
save__emd_modelling_initial_model.id
   _item_description.description  "    This data item is a unique identifier."
   #
   _item.name            "_emd_modelling_initial_model.id"
   _item.category_id     emd_modelling_initial_model
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_modelling_initial_model.emd_modelling_id
   _item_description.description  "    Foreign key to the EMD_MODELLING category"
   #
   _item.name            "_emd_modelling_initial_model.emd_modelling_id"
   _item.category_id     emd_modelling_initial_model
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_modelling_initial_model.emd_modelling_id"
   _item_linked.parent_name  "_emd_modelling.id"
   #
save_
#
save__emd_modelling_initial_model.pdb_id
   _item_description.description  "  The PDB code for the entry used in fitting."
   #
   _item.name            "_emd_modelling_initial_model.pdb_id"
   _item.category_id     emd_modelling_initial_model
   _item.mandatory_code  no
   #
   _item_type.code  pdb_id
   #
   _item_examples.case  1EHZ
   #
save_
#
save__emd_modelling_initial_model.pdb_chain_id
   _item_description.description  
; The ID of the biopolymer chain used for fitting, e.g., A.  Please note that
only one chain can be specified per instance.  If all chains of a particular
structure have been used for fitting, this field can be left blank.
;

   #
   _item.name            "_emd_modelling_initial_model.pdb_chain_id"
   _item.category_id     emd_modelling_initial_model
   _item.mandatory_code  no
   #
   _item_type.code  asym_id
   #
   _item_examples.case  A
   #
save_
#
save__emd_modelling_initial_model.pdb_chain_residue_range
   _item_description.description  "  Residue range for the identified chain."
   #
   _item.name            "_emd_modelling_initial_model.pdb_chain_residue_range"
   _item.category_id     emd_modelling_initial_model
   _item.mandatory_code  no
   #
   _item_type.code  int-range
   #
   _item_examples.case  5-545
   #
save_
#
save__emd_modelling_initial_model.details
   _item_description.description  "  Details about the model used in fitting."
   #
   _item.name            "_emd_modelling_initial_model.details"
   _item.category_id     emd_modelling_initial_model
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "The initial model consisted of the complete biological assembly for PDB entry 2GTL."
   #
save_
#
save_emd_map
   _category.description     
;   Data items in the EMD_MAP category record parameters of the CCP4 binary-format map file header
    (see ftp://ftp.wwpdb.org/pub/emdb/doc/map_format/EMDB_mapFormat_v1.0.pdf),
    parameters derived from the map header, pixel size, contour level, and annotation details from the depositor.
    The map is a three-dimensional array of data-values of the same data-type.
    Important parameters are data-type and  array size in three dimensions
    (i.e. the number of columns, rows and sections).
    Columns are the fastest changing, followed by rows and sections.
;

   _category.id              emd_map
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_map.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "Example 1 - based on map entry EMD-5001"
   _category_examples.case    
;   _emd_map.id                    1
    _emd_map.annotation_details    'D7 structure of Groel at 4.2 Angstrom resolution'
    _emd_map.format                CCP4
    _emd_map.size_kb               32002
    _emd_map.axis_order_fast       X
    _emd_map.axis_order_medium     Y
    _emd_map.axis_order_slow       Z
    _emd_map.cell_alpha            90.0
    _emd_map.cell_beta             90.0
    _emd_map.cell_gamma            90.0
    _emd_map.cell_a                212.0
    _emd_map.cell_b                212.0
    _emd_map.cell_c                212.0
    _emd_map.data_type             'Image stored as Reals'
    _emd_map.dimensions_col        200
    _emd_map.dimensions_row        200
    _emd_map.dimensions_sec        200
    _emd_map.origin_col            -100
    _emd_map.origin_row            -100
    _emd_map.origin_sec            -100
    _emd_map.pixel_spacing_x       1.06
    _emd_map.pixel_spacing_y       1.06
    _emd_map.pixel_spacing_z       1.06
    _emd_map.symmetry_space_group  1
    _emd_map.spacing_x             200
    _emd_map.spacing_y             200
    _emd_map.spacing_z             200
    _emd_map.statistics_minimum    -0.965912
    _emd_map.statistics_maximum    2.42436
    _emd_map.statistics_average    0.0668982
    _emd_map.statistics_std        0.23771
;

   #
save_
#
save__emd_map.id
   _item_description.description  "   Unique id for the EMD_MAP category."
   #
   _item.name            "_emd_map.id"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map.contour_level
   _item_description.description  "   recommended contour level for viewing the map"
   #
   _item.name            "_emd_map.contour_level"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__emd_map.contour_level_source
   _item_description.description  "   source of the recommended contour level"
   #
   _item.name            "_emd_map.contour_level_source"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  author
   #
   loop_
   _item_enumeration.value
     author    
     emdb      
     software  
   #
save_
#
save__emd_map.annotation_details
   _item_description.description  "   map annotation details"
   #
   _item.name            "_emd_map.annotation_details"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__emd_map.file
   _item_description.description  "   Map file name."
   #
   _item.name            "_emd_map.file"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  emd_5470.map.gz
   #
save_
#
save__emd_map.original_file
   _item_description.description  "   Map original file name."
   #
   _item.name            "_emd_map.original_file"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  emd_5470.map.gz
   #
save_
#
save__emd_map.label
   _item_description.description  
;   text stored in the label field of the CCP4 map header
    (WORDS 57-256)
;

   #
   _item.name            "_emd_map.label"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__emd_map.type
   _item_description.description  "   map format"
   #
   _item.name            "_emd_map.type"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "primary map"  
     "additional map"  
     mask  
     "half map"  
     "raw map"  
     "FSC half map mask"  
     "FSC map-model mask"  
     "alignment mask"  
     "focused refinement mask"  
     "3D classification map"  
     "focus refinement map"  
     segmentation  
   #
save_
#
save__emd_map.partition
   _item_description.description  
;   Map or mask filename partition number.
    Internal DepUI item to keep track of actual map names in the filesystem.
;

   #
   _item.name            "_emd_map.partition"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map.format
   _item_description.description  "   map format"
   #
   _item.name            "_emd_map.format"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_enumeration.value  CCP4
   #
save_
#
save__emd_map.size_kb
   _item_description.description  "   map storage size in Kilobytes (before compression)"
   #
   _item.name            "_emd_map.size_kb"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map.axis_order_fast
   _item_description.description  
;    The map axis that corresponds to Columns.
     (CCP4 HEADER WORD 17 MAPC 1=x, 2=y, 3=z)
;

   #
   _item.name            "_emd_map.axis_order_fast"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     X  
     Y  
     Z  
   #
save_
#
save__emd_map.axis_order_medium
   _item_description.description  
;    The map axis that corresponds to Rows.
     (CCP4 map header word 18 MAPR 1=x, 2=y, 3=z)
;

   #
   _item.name            "_emd_map.axis_order_medium"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     X  
     Y  
     Z  
   #
save_
#
save__emd_map.axis_order_slow
   _item_description.description  
;    The map axis that corresponds to Sections.
     (CCP4 map header word 19 MAPS 1=x, 2=y, 3=z)
;

   #
   _item.name            "_emd_map.axis_order_slow"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     X  
     Y  
     Z  
   #
save_
#
save__emd_map.cell_alpha
   _item_description.description  
;    Value of map unit cell angle parameter alpha in degrees.
     (CCP4 map header word 14)
;

   #
   _item.name            "_emd_map.cell_alpha"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
save_
#
save__emd_map.cell_beta
   _item_description.description  
;    Value of map unit cell angle parameter beta in degrees.
     (CCP4 map header word 15)
;

   #
   _item.name            "_emd_map.cell_beta"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
save_
#
save__emd_map.cell_gamma
   _item_description.description  
;    Value of map unit cell angle parameter gamma in degrees.
     (CCP4 map header word 16)
;

   #
   _item.name            "_emd_map.cell_gamma"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_range.maximum  180.0
   _item_range.minimum  0.0
   #
save_
#
save__emd_map.cell_a
   _item_description.description  
;     Map unit cell length parameter a.
      (CCP4 map header word 11)
;

   #
   _item.name            "_emd_map.cell_a"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__emd_map.cell_b
   _item_description.description  
;     Map unit cell length parameter b.
      (CCP4 map header word 12)
;

   #
   _item.name            "_emd_map.cell_b"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__emd_map.cell_c
   _item_description.description  
;     Map unit cell length parameter c.
      (CCP4 map header word 13)
;

   #
   _item.name            "_emd_map.cell_c"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__emd_map.data_type
   _item_description.description  
;   The map data_type describes the data structure of the map voxels.
    (CCP4 map header word 4 MODE)
    EMDB currently holds MODE=0,1,and 2 maps; the majority are MODE=2.
    MAPS with MODES other than 2 and 0 may not work in CCP4 programs.
    MODE = 0: 8 bits, density stored as a signed byte (-128 to 127, ISO/IEC 10967)
    MODE = 1: 16 bits, density stored as a signed integer (-32768 to 32767, ISO/IEC 10967)
    MODE = 2: 32 bits, density stored as a floating point number (IEEE 754)
;

   #
   _item.name            "_emd_map.data_type"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "Image stored as signed byte"  
     "Image stored as signed integer (2 bytes)"  
     "Image stored as floating point number (4 bytes)"  
   #
save_
#
save__emd_map.dimensions_col
   _item_description.description  
;     The number of columns in the map.
      (CCP4 map header word 1 NC)
;

   #
   _item.name            "_emd_map.dimensions_col"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map.dimensions_row
   _item_description.description  
;     The number of rows in the map.
      (CCP4 map header word 2 NR)
;

   #
   _item.name            "_emd_map.dimensions_row"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map.dimensions_sec
   _item_description.description  
;     The number of sections in the map.
      (CCP4 map header word 3 NS)
;

   #
   _item.name            "_emd_map.dimensions_sec"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map.origin_col
   _item_description.description  
;    The position of the first column of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (CCP4 map header word 5 NCSTART)
;

   #
   _item.name            "_emd_map.origin_col"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__emd_map.origin_row
   _item_description.description  
;    The position of the first row of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (CCP4 map header word 6 NRSTART)
;

   #
   _item.name            "_emd_map.origin_row"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__emd_map.origin_sec
   _item_description.description  
;    The position of the first section of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (CCP4 map header word 7 NSSTART)
;

   #
   _item.name            "_emd_map.origin_sec"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__emd_map.limit_col
   _item_description.description  
;    The final column position of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (derived  =  .origin_col + .dimensions_col -1)
;

   #
   _item.name            "_emd_map.limit_col"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__emd_map.limit_row
   _item_description.description  
;    The final row position of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (derived =  .origin_row + .dimensions_row -1)
;

   #
   _item.name            "_emd_map.limit_row"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__emd_map.limit_sec
   _item_description.description  
;    The final section position of the map relative to the
     Cartesian coordinate origin in voxel grid units.
     (derived -- .origin_sec + .dimensions_sec  -1)
;

   #
   _item.name            "_emd_map.limit_sec"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__emd_map.pixel_spacing_x
   _item_description.description  "    The length in angstroms of one voxel along the X axis."
   #
   _item.name            "_emd_map.pixel_spacing_x"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_map.pixel_spacing_x"  0.1  0.1  
     "_emd_map.pixel_spacing_x"  0.1  5.0  
     "_emd_map.pixel_spacing_x"  5.0  5.0  
   #
save_
#
save__emd_map.pixel_spacing_y
   _item_description.description  "    The length in angstroms of one voxel along the Y axis."
   #
   _item.name            "_emd_map.pixel_spacing_y"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_map.pixel_spacing_y"  0.1  0.1  
     "_emd_map.pixel_spacing_y"  0.1  5.0  
     "_emd_map.pixel_spacing_y"  5.0  5.0  
   #
save_
#
save__emd_map.pixel_spacing_z
   _item_description.description  "    The length in angstroms of one voxel along the Z axis."
   #
   _item.name            "_emd_map.pixel_spacing_z"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_map.pixel_spacing_z"  0.1  0.1  
     "_emd_map.pixel_spacing_z"  0.1  5.0  
     "_emd_map.pixel_spacing_z"  5.0  5.0  
   #
save_
#
save__emd_map.symmetry_space_group
   _item_description.description  
;    The space group number for the map.
     The value is 1 unless the sample is crystalline.
     (CCP4 map header word 23 ISPG)
;

   #
   _item.name            "_emd_map.symmetry_space_group"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__emd_map.spacing_x
   _item_description.description  
;    The number of intervals per cell repeat in X.
     (CCP4 map header word 8 NX)
;

   #
   _item.name            "_emd_map.spacing_x"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map.spacing_y
   _item_description.description  
;    The number of intervals per cell repeat in Y.
     (CCP4 map header word 9 NY)
;

   #
   _item.name            "_emd_map.spacing_y"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map.spacing_z
   _item_description.description  
;    The number of intervals per cell repeat in Z.
     (CCP4 map header word 10 NZ)
;

   #
   _item.name            "_emd_map.spacing_z"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map.statistics_minimum
   _item_description.description  "    Minimum density value of the map."
   #
   _item.name            "_emd_map.statistics_minimum"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__emd_map.statistics_maximum
   _item_description.description  "    Maximum density value of the map."
   #
   _item.name            "_emd_map.statistics_maximum"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__emd_map.statistics_average
   _item_description.description  "    Mean (average) density value of the map."
   #
   _item.name            "_emd_map.statistics_average"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__emd_map.statistics_std
   _item_description.description  "    The standard deviation of the map density values."
   #
   _item.name            "_emd_map.statistics_std"
   _item.category_id     emd_map
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__emd_map.endian_type
   _item_description.description  "  map file endian type"
   #
   _item.name            "_emd_map.endian_type"
   _item.category_id     emd_map
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     big     
     little  
   #
save_
#
save_emd_structure_factors
   _category.description     "  Listing of all structure factor files associated with the EM entry"
   _category.id              emd_structure_factors
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_structure_factors.id"  
     "_emd_structure_factors.emd_structure_determination_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
; _emd_structure_factors.emd_structure_determination_id   1
  _emd_structure_factors.id              1
  _emd_structure_factors.file            'emd-1234-sf.cif'
  _emd_structure_factors.details         .
;

   #
save_
#
save__emd_structure_factors.id
   _item_description.description  "  This data item is the unique identifier for the structure factor file."
   #
   _item.name            "_emd_structure_factors.id"
   _item.category_id     emd_structure_factors
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_structure_factors.emd_structure_determination_id
   _item_description.description  "  This data item is a pointer to the EMD_STRUCTURE_DETERMINATION category."
   #
   _item.name            "_emd_structure_factors.emd_structure_determination_id"
   _item.category_id     emd_structure_factors
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_structure_factors.emd_structure_determination_id"
   _item_linked.parent_name  "_emd_structure_determination.id"
   #
save_
#
save__emd_structure_factors.file
   _item_description.description  "  The name of the structure factor file associated with the map entry"
   #
   _item.name            "_emd_structure_factors.file"
   _item.category_id     emd_structure_factors
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__emd_structure_factors.details
   _item_description.description  "  Details about the structure factor file."
   #
   _item.name            "_emd_structure_factors.details"
   _item.category_id     emd_structure_factors
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_layer_lines
   _category.description     "  Listing of all layer line files associated with the EM entry"
   _category.id              emd_layer_lines
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_emd_layer_lines.id"  
     "_emd_layer_lines.emd_structure_determination_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
; _emd_layer_lines.emd_structure_determination_id   1
  _emd_layer_lines.id              1
  _emd_layer_lines.file            'emd-1234-sf.cif'
  _emd_layer_lines.details         .
;

   #
save_
#
save__emd_layer_lines.id
   _item_description.description  "  This data item is the unique identifier for the layer line file."
   #
   _item.name            "_emd_layer_lines.id"
   _item.category_id     emd_layer_lines
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_layer_lines.emd_structure_determination_id
   _item_description.description  "  This data item is a pointer to the EMD_STRUCTURE_DETERMINATION category."
   #
   _item.name            "_emd_layer_lines.emd_structure_determination_id"
   _item.category_id     emd_layer_lines
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
   _item_linked.child_name   "_emd_layer_lines.emd_structure_determination_id"
   _item_linked.parent_name  "_emd_structure_determination.id"
   #
save_
#
save__emd_layer_lines.file
   _item_description.description  "  The name of the layer line file associated with the map entry"
   #
   _item.name            "_emd_layer_lines.file"
   _item.category_id     emd_layer_lines
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__emd_layer_lines.details
   _item_description.description  "  Details about the layer line file."
   #
   _item.name            "_emd_layer_lines.details"
   _item.category_id     emd_layer_lines
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_interpret_figure
   _category.description     "  Listing of all layer line files associated with the EM entry"
   _category.id              emd_interpret_figure
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_interpret_figure.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "   Example 1"
   _category_examples.case    
; _emd_interpret_figure.id              1
  _emd_interpret_figure.file            'emd-1234.png'
  _emd_interpret_figure.details         .
;

   #
save_
#
save__emd_interpret_figure.id
   _item_description.description  "  This data item is the unique identifier for the image file."
   #
   _item.name            "_emd_interpret_figure.id"
   _item.category_id     emd_interpret_figure
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_interpret_figure.file
   _item_description.description  "  The name of the image file associated with the map entry"
   #
   _item.name            "_emd_interpret_figure.file"
   _item.category_id     emd_interpret_figure
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__emd_interpret_figure.details
   _item_description.description  "  Details about the image file."
   #
   _item.name            "_emd_interpret_figure.details"
   _item.category_id     emd_interpret_figure
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_crossreference_auxiliary
   _category.description     
;  Category holds links to raw data sources for the entry, e.g.,
   held by a remote server.
;

   _category.id              emd_crossreference_auxiliary
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_crossreference_auxiliary.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    
;
 loop_
 _emd_crossreference_auxiliary.id
 _emd_crossreference_auxiliary.link
 _emd_crossreference_auxiliary.link_type
 1 http://www.ebi.ac.uk/pdbe/emdb/singleParticledir/SPIDER_FRANK_data  '2D EM Data'
;

   #
save_
#
save__emd_crossreference_auxiliary.id
   _item_description.description  "   Unique identifier for a provided link."
   #
   _item.name            "_emd_crossreference_auxiliary.id"
   _item.category_id     emd_crossreference_auxiliary
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_crossreference_auxiliary.link
   _item_description.description  "   Hyperlink to the auxiliary data."
   #
   _item.name            "_emd_crossreference_auxiliary.link"
   _item.category_id     emd_crossreference_auxiliary
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__emd_crossreference_auxiliary.link_type
   _item_description.description  "   Type of auxiliary data stored at the indicated link."
   #
   _item.name            "_emd_crossreference_auxiliary.link_type"
   _item.category_id     emd_crossreference_auxiliary
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
     "2D EM DATA"  
     "CORRELATIVE LIGHT MICROSCOPY"  
   #
save_
#
save_emd_crossreference
   _category.description     
;  Data items in EMD_CROSSREF reference entries in
   other structural databases related to this map entry.
   Flags indicate whether the related entry is a fitted coordinate model of the map,
   and/or whether the related entry is defined in the same coordinate frame as the map.
;

   _category.id              emd_crossreference
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_crossreference.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "Example 1 -- related entries for ribosome map EMD-5386"
   _category_examples.case    
;
loop_
 _emd_crossreference.id
 _emd_crossreference.db_name
 _emd_crossreference.access_code
 _emd_crossreference.relationship
 _emd_crossreference.details
1 PDB 3J18 'In Frame' 'associated 30S subunit and ligands'
2 PDB 3J19 'In Frame' '50S subunit'
;

   #
save_
#
save__emd_crossreference.id
   _item_description.description  "    The name of the database containing the related entry."
   #
   _item.name            "_emd_crossreference.id"
   _item.category_id     emd_crossreference
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_crossreference.db_name
   _item_description.description  "    The name of the database containing the related entry."
   #
   _item.name            "_emd_crossreference.db_name"
   _item.category_id     emd_crossreference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     PDB   
     EMDB  
   #
save_
#
save__emd_crossreference.access_code
   _item_description.description  "   Unique identifier for a provided link."
   #
   _item.name            "_emd_crossreference.access_code"
   _item.category_id     emd_crossreference
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     1ABC      
     EMD-5002  
   #
save_
#
save__emd_crossreference.details
   _item_description.description  "              A description of the related entry."
   #
   _item.name            "_emd_crossreference.details"
   _item.category_id     emd_crossreference
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "map derived from same data with D7 symmetry imposed"  
     "model derived from X-ray crystal structure 1ABC"  
   #
save_
#
save__emd_crossreference.relationship
   _item_description.description  "    Indicates relationship of this entry with other entries in PDB and EMDB."
   #
   _item.name            "_emd_crossreference.relationship"
   _item.category_id     emd_crossreference
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "IN FRAME"  "Same position/orientation as this map"  
     OTHER       "Other relationship"  
   #
save_
#
save_emd_fsc_curve
   _category.description     
;  Data items in the EMD_VALIDATION_FSC_CURVE category
   record details of the Fourier Shell Correlation (FSC) curve file.
;

   _category.id              emd_fsc_curve
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_fsc_curve.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    " TODO-- category example"
   #
save_
#
save__emd_fsc_curve.file
   _item_description.description  "   FSC file name."
   #
   _item.name            "_emd_fsc_curve.file"
   _item.category_id     emd_fsc_curve
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  emd-5470-fsc.txt
   #
save_
#
save__emd_fsc_curve.id
   _item_description.description  "  This data item provides a unique identifier for each archived FSC curve."
   #
   _item.name            "_emd_fsc_curve.id"
   _item.category_id     emd_fsc_curve
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_fsc_curve.details
   _item_description.description  "    Details about the FSC file."
   #
   _item.name            "_emd_fsc_curve.details"
   _item.category_id     emd_fsc_curve
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_emd_depui
   _category.description     "   Some internal items to power the deposition interface"
   _category.id              emd_depui
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_depui.emd_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  " Example 1"
   _category_examples.case    "   TODO--category example"
   #
save_
#
save__emd_depui.emd_id
   _item_description.description  "  Primary key"
   #
   _item.name            "_emd_depui.emd_id"
   _item.category_id     emd_depui
   _item.mandatory_code  yes
   #
   _item_type.code  emd_id
   #
save_
#
save__emd_depui.same_title_as_pdb
   _item_description.description  
; For a deposition comprising both a map and a model, indicate whether the
title of the EMDB map entry is identical to that of the PDB model entry.
;

   #
   _item.name            "_emd_depui.same_title_as_pdb"
   _item.category_id     emd_depui
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_depui.same_authors_as_pdb
   _item_description.description  
; For a deposition comprising both a map and a model, indicate whether the
author list of the EMDB map entry is identical to that of the PDB model entry.
;

   #
   _item.name            "_emd_depui.same_authors_as_pdb"
   _item.category_id     emd_depui
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_depui.obsolete_instructions
   _item_description.description  
;  Instruction for annotators on why a previous released entry should be obsoleted.
   Example of valid request:
   * Author wants to replace a map that has already been released, following discovery of a processing error
   Examples of invalid requests:
   * Someone other than the author wants to obsolete a map.
   * Legal conflict of interest
   Obsoletion is not required for the following actions:
   * to change released metadata info.
   * to update the map of an HPUB entry.
   * to change the hand of a released map.
   * to deposit an improved version of a released map.
;

   #
   _item.name            "_emd_depui.obsolete_instructions"
   _item.category_id     emd_depui
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__emd_depui.macromolecule_description
   _item_description.description  " Indicates whether the authors are providing a macromolecule level description of their sample"
   #
   _item.name            "_emd_depui.macromolecule_description"
   _item.category_id     emd_depui
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
     YES  
     NO   
   #
save_
#
save__emd_depui.depositor_hold_instructions
   _item_description.description  
; Choose the manner in which you would like the map and associated files (half
maps, additional maps, masks, FSC curves, structure factors, layer lines, and
images) to be released.  Release of these files can be delayed either until
publication of the associated primary citation or until one year after completion of the
deposition. It is the responsibility of the depositor to notify the EMDB when
the primary citation has been published. Please note that map-associated
experimental information and metadata (header data) are made available to the
public when an entry is placed on hold.
;

   #
   _item.name            "_emd_depui.depositor_hold_instructions"
   _item.category_id     emd_depui
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     REL     
     HOLD    
     HOLD8W  
     HPUB    
   #
save_
#
save__emd_depui.composite_map_deposition
   _item_description.description  " Indicates whether the authors have declared that this is a composite map deposition"
   #
   _item.name            "_emd_depui.composite_map_deposition"
   _item.category_id     emd_depui
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "COMPOSITE MAP"  
     NO  
   #
save_
#
save__emd_modelling.initial_refinement_model_id
   _item_description.description  
;    The value of _emd_modelling.initial_refinement_model_id itentifies the id
     in the _pdbx_initial_refinement_model
;

   #
   _item.name            "_emd_modelling.initial_refinement_model_id"
   _item.category_id     emd_modelling
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_emd_modelling.initial_refinement_model_id"
   _item_linked.parent_name  "_pdbx_initial_refinement_model.id"
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_emd_modelling.initial_refinement_model_id"
   #
save_
#
save__emd_modelling_initial_model.chain_id
   _item_description.description  
; The ID of the biopolymer chain used for fitting, e.g., A.  Please note that
only one chain can be specified per instance.  If all chains of a particular
structure have been used for fitting, this field can be left blank.
;

   #
   _item.name            "_emd_modelling_initial_model.chain_id"
   _item.category_id     emd_modelling_initial_model
   _item.mandatory_code  no
   #
   _item_type.code  asym_id
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_emd_modelling_initial_model.chain_id"
   #
save_
#
save__emd_modelling_initial_model.chain_residue_range
   _item_description.description  "  The ranges of the initial model used for for fitting."
   #
   _item.name            "_emd_modelling_initial_model.chain_residue_range"
   _item.category_id     emd_modelling_initial_model
   _item.mandatory_code  no
   #
   _item_type.code  int-range
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_emd_modelling_initial_model.chain_residue_range"
   #
save_
#
save_emd_map_upload
   _category.description     
;   Data items in the emd_map_upload category record author provided map information
    Pixel size, contour level, and annotation details from the depositor.
;

   _category.id              emd_map_upload
   _category.mandatory_code  no
   #
   _category_key.name  "_emd_map_upload.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     emd_group        
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    
;   _emd_map_upload.id                    1
    _emd_map_upload.annotation_details    'D7 structure of Groel at 4.2 Angstrom resolution'
    _emd_map_upload.contour_level         1
    _emd_map_upload.pixel_spacing         1.06
    _emd_map_upload.partition             1
    _emd_map_upload.type                  'primary map'
    _emd_map_upload.file                  'D_001_map_P1.map'
    _emd_map_upload.original_file         'depositors_map.map'
;

   #
save_
#
save__emd_map_upload.id
   _item_description.description  "   Unique id for the emd_map_upload category."
   #
   _item.name            "_emd_map_upload.id"
   _item.category_id     emd_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map_upload.contour_level
   _item_description.description  "   recommended contour level for viewing the map"
   #
   _item.name            "_emd_map_upload.contour_level"
   _item.category_id     emd_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__emd_map_upload.annotation_details
   _item_description.description  "   map annotation details"
   #
   _item.name            "_emd_map_upload.annotation_details"
   _item.category_id     emd_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__emd_map_upload.file
   _item_description.description  "   Map file name."
   #
   _item.name            "_emd_map_upload.file"
   _item.category_id     emd_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  D_001_map_P1.map.V1
   #
save_
#
save__emd_map_upload.original_file
   _item_description.description  "   Map original file name."
   #
   _item.name            "_emd_map_upload.original_file"
   _item.category_id     emd_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  emd_5470.map.gz
   #
save_
#
save__emd_map_upload.type
   _item_description.description  "   map format"
   #
   _item.name            "_emd_map_upload.type"
   _item.category_id     emd_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "primary map"  
     "additional map"  
     mask  
     "half map"  
     "raw map"  
     "FSC half map mask"  
     "FSC map-model mask"  
     "alignment mask"  
     "focused refinement mask"  
     "3D classification map"  
     "focus refinement map"  
     segmentation  
   #
save_
#
save__emd_map_upload.partition
   _item_description.description  
;   Map or mask filename partition number.
    Internal DepUI item to keep track of actual map names in the filesystem.
;

   #
   _item.name            "_emd_map_upload.partition"
   _item.category_id     emd_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  positive_int
   #
save_
#
save__emd_map_upload.pixel_spacing
   _item_description.description  "    The length in Angstroms of one voxel."
   #
   _item.name            "_emd_map_upload.pixel_spacing"
   _item.category_id     emd_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_map_upload.pixel_spacing"  0.1  0.1  
     "_emd_map_upload.pixel_spacing"  0.1  5.0  
     "_emd_map_upload.pixel_spacing"  5.0  5.0  
   #
   _pdbx_item_context.type       WWPDB_DEPRECATED
   _pdbx_item_context.item_name  "_emd_map_upload.pixel_spacing"
   #
   loop_
   _item_related.related_name
   _item_related.function_code
     "_emd_map_upload.pixel_spacing_x"  replacedby  
     "_emd_map_upload.pixel_spacing_y"  replacedby  
     "_emd_map_upload.pixel_spacing_z"  replacedby  
   #
save_
#
save__emd_map_upload.pixel_spacing_x
   _item_description.description  "    The length in Angstroms of one voxel along x."
   #
   _item.name            "_emd_map_upload.pixel_spacing_x"
   _item.category_id     emd_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_map_upload.pixel_spacing_x"  0.1  0.1  
     "_emd_map_upload.pixel_spacing_x"  0.1  5.0  
     "_emd_map_upload.pixel_spacing_x"  5.0  5.0  
   #
save_
#
save__emd_map_upload.pixel_spacing_y
   _item_description.description  "    The length in Angstroms of one voxel along y."
   #
   _item.name            "_emd_map_upload.pixel_spacing_y"
   _item.category_id     emd_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_map_upload.pixel_spacing_y"  0.1  0.1  
     "_emd_map_upload.pixel_spacing_y"  0.1  5.0  
     "_emd_map_upload.pixel_spacing_y"  5.0  5.0  
   #
save_
#
save__emd_map_upload.pixel_spacing_z
   _item_description.description  "    The length in Angstroms of one voxel along z."
   #
   _item.name            "_emd_map_upload.pixel_spacing_z"
   _item.category_id     emd_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_emd_map_upload.pixel_spacing_z"  0.1  0.1  
     "_emd_map_upload.pixel_spacing_z"  0.1  5.0  
     "_emd_map_upload.pixel_spacing_z"  5.0  5.0  
   #
save_
#
save_em_map_upload
   _category.description     
;   Data items in the em_map_upload category record author provided map information
    Pixel size, contour level, and annotation details from the depositor.
;

   _category.id              em_map_upload
   _category.mandatory_code  no
   #
   _category_key.name  "_em_map_upload.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     em_group         
   #
   _category_examples.detail  "Example 1"
   _category_examples.case    
;   _em_map_upload.id                    1
    _em_map_upload.annotation_details    'D7 structure of Groel at 4.2 Angstrom resolution'
    _em_map_upload.contour_level         1
    _em_map_upload.pixel_spacing_x       1.06
    _em_map_upload.pixel_spacing_y       1.06
    _em_map_upload.pixel_spacing_z       1.06
    _em_map_upload.partition             1
    _em_map_upload.type                  'primary map'
    _em_map_upload.file                  'D_001_map_P1.map'
    _em_map_upload.original_file         'depositors_map.map'
;

   #
save_
#
save__em_map_upload.id
   _item_description.description  "   Unique id for the em_map_upload category."
   #
   _item.name            "_em_map_upload.id"
   _item.category_id     em_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__em_map_upload.contour_level
   _item_description.description  "   recommended contour level for viewing the map"
   #
   _item.name            "_em_map_upload.contour_level"
   _item.category_id     em_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__em_map_upload.annotation_details
   _item_description.description  "   map annotation details"
   #
   _item.name            "_em_map_upload.annotation_details"
   _item.category_id     em_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__em_map_upload.file
   _item_description.description  "   Map file name."
   #
   _item.name            "_em_map_upload.file"
   _item.category_id     em_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  D_001_map_P1.map.V1
   #
save_
#
save__em_map_upload.original_file
   _item_description.description  "   Map original file name."
   #
   _item.name            "_em_map_upload.original_file"
   _item.category_id     em_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  emd_5470.map.gz
   #
save_
#
save__em_map_upload.type
   _item_description.description  "   map format"
   #
   _item.name            "_em_map_upload.type"
   _item.category_id     em_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "primary map"  
     "additional map"  
     mask  
     "half map"  
     "raw map"  
     "FSC half map mask"  
     "FSC map-model mask"  
     "alignment mask"  
     "focused refinement mask"  
     "3D classification map"  
     "focus refinement map"  
     segmentation  
   #
save_
#
save__em_map_upload.partition
   _item_description.description  
;   Map or mask filename partition number.
    Internal DepUI item to keep track of actual map names in the filesystem.
;

   #
   _item.name            "_em_map_upload.partition"
   _item.category_id     em_map_upload
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__em_map_upload.pixel_spacing_x
   _item_description.description  "    The length in Angstroms of one voxel along x."
   #
   _item.name            "_em_map_upload.pixel_spacing_x"
   _item.category_id     em_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_map_upload.pixel_spacing_x"  0.1  0.1  
     "_em_map_upload.pixel_spacing_x"  0.1  5.0  
     "_em_map_upload.pixel_spacing_x"  5.0  5.0  
   #
save_
#
save__em_map_upload.pixel_spacing_y
   _item_description.description  "    The length in Angstroms of one voxel along y."
   #
   _item.name            "_em_map_upload.pixel_spacing_y"
   _item.category_id     em_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_map_upload.pixel_spacing_y"  0.1  0.1  
     "_em_map_upload.pixel_spacing_y"  0.1  5.0  
     "_em_map_upload.pixel_spacing_y"  5.0  5.0  
   #
save_
#
save__em_map_upload.pixel_spacing_z
   _item_description.description  "    The length in Angstroms of one voxel along z."
   #
   _item.name            "_em_map_upload.pixel_spacing_z"
   _item.category_id     em_map_upload
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   loop_
   _pdbx_item_range.name
   _pdbx_item_range.minimum
   _pdbx_item_range.maximum
     "_em_map_upload.pixel_spacing_z"  0.1  0.1  
     "_em_map_upload.pixel_spacing_z"  0.1  5.0  
     "_em_map_upload.pixel_spacing_z"  5.0  5.0  
   #
save_
#
save__chem_comp.pdbx_pcm
   _item_description.description  "              A flag to indicate if the CCD can be used to represent a protein modification."
   #
   _item.name            "_chem_comp.pdbx_pcm"
   _item.category_id     chem_comp
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  Y
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Yes - Can be used to represent a protein modification"  
     N  "No - Should never be used to represent a protein modification"  
   #
save_
#
save__chem_comp_atom.pdbx_backbone_atom_flag
   _item_description.description  "              A flag indicating the backbone atoms in polypeptide units."
   #
   _item.name            "_chem_comp_atom.pdbx_backbone_atom_flag"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Yes - a part of the polypeptide backbone"  
     N  "No  - not part of the polypeptide backbone"  
   #
save_
#
save__chem_comp_atom.pdbx_n_terminal_atom_flag
   _item_description.description  "              A flag indicating the N-terminal group atoms in polypeptide units."
   #
   _item.name            "_chem_comp_atom.pdbx_n_terminal_atom_flag"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Yes - a part of the N-terminal group"  
     N  "No  - not part of the N-terminal group"  
   #
save_
#
save__chem_comp_atom.pdbx_c_terminal_atom_flag
   _item_description.description  "              A flag indicating the C-terminal group atoms in polypeptide units."
   #
   _item.name            "_chem_comp_atom.pdbx_c_terminal_atom_flag"
   _item.category_id     chem_comp_atom
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Yes - a part of the C-terminal group"  
     N  "No  - not part of the C-terminal group"  
   #
save_
#
save_pdbx_chem_comp_pcm
   _category.description     
;              Data items in the PDBX_CHEM_COMP_PCM category provide 
               information about the protein modifications that are described 
               by the chemical component.
;

   _category.id              pdbx_chem_comp_pcm
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_pcm.pcm_id"
   #
   loop_
   _category_group.id
     inclusive_group             
     chem_comp_dictionary_group  
     chem_comp_group             
     pdbx_group                  
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    An example of the category for the phosphoserine (SEP) chemical component.
;
  
;
    loop_
    _pdbx_chem_comp_pcm.pcm_id                                        
    _pdbx_chem_comp_pcm.comp_id 			
    _pdbx_chem_comp_pcm.modified_residue_id
    _pdbx_chem_comp_pcm.type                                             
    _pdbx_chem_comp_pcm.category                                      
    _pdbx_chem_comp_pcm.position                             
    _pdbx_chem_comp_pcm.polypeptide_position 
    _pdbx_chem_comp_pcm.comp_id_linking_atom
    _pdbx_chem_comp_pcm.modified_residue_id_linking_atom
    _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
    _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
    1 SEP SER Phosphorylation "Named protein modification" "Amino-acid side chain" "Any position" . . PTM-0253 ?
;
  
     
;
    An example of the category for the Alpha-L-fucopyranose (FUC) chemical component.
;
  
;
    loop_
    _pdbx_chem_comp_pcm.pcm_id                                        
    _pdbx_chem_comp_pcm.comp_id 			
    _pdbx_chem_comp_pcm.modified_residue_id
    _pdbx_chem_comp_pcm.type                                             
    _pdbx_chem_comp_pcm.category                                      
    _pdbx_chem_comp_pcm.position                             
    _pdbx_chem_comp_pcm.polypeptide_position 
    _pdbx_chem_comp_pcm.comp_id_linking_atom
    _pdbx_chem_comp_pcm.modified_residue_id_linking_atom
    _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
    _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
    1 FUC SER None Carbohydrate "Amino-acid side chain" "Any position" C1 OG  ? ?
    2 FUC THR None Carbohydrate "Amino-acid side chain" "Any position" C1 OG1 ? ?
;
  
   #
save_
#
save__pdbx_chem_comp_pcm.pcm_id
   _item_description.description  "          An ordinal index for this category."
   #
   _item.name            "_pdbx_chem_comp_pcm.pcm_id"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_chem_comp_pcm.comp_id
   _item_description.description  "          Chemical component identifier for the CCD that contains the modification group."
   #
   _item.name            "_pdbx_chem_comp_pcm.comp_id"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_chem_comp_pcm.comp_id"
   _item_linked.parent_name  "_chem_comp.id"
   #
   _item_type.code  ucode
   #
   _item_examples.case  SEP
   #
save_
#
save__pdbx_chem_comp_pcm.modified_residue_id
   _item_description.description  "          Chemical component identifier for the amino acid residue that is being modified."
   #
   _item.name            "_pdbx_chem_comp_pcm.modified_residue_id"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   _item_examples.case  SER
   #
save_
#
save__pdbx_chem_comp_pcm.type
   _item_description.description  "          The type of protein modification."
   #
   _item.name            "_pdbx_chem_comp_pcm.type"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  Phosphorylation
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     12-Hydroxyfarnesylation                            .  
     12-Oxomyristoylation                               .  
     12R-Hydroxymyristoylation                          .  
     "14-Hydroxy-10,13-dioxo-7-heptadecenoic acid"      .  
     "(3-Aminopropyl)(5'-adenosyl)phosphono amidation"  .  
     2-Aminoadipylation                                 .  
     2-Aminoethylphosphorylation                        .  
     2-Cholinephosphorylation                           .  
     2-Hydroxyisobutyrylation                           .  
     2-Oxo-5,5-dimethylhexanoylation                    .  
     "2-Oxobutanoic acid"                               .  
     2,3-Dicarboxypropylation                           .  
     3-Oxoalanine                                       .  
     "3-Phenyllactic acid"                              .  
     (3R)-3-Hydroxybutyrylation                         .  
     4-Phosphopantetheine                               .  
     ADP-ribosylation                                   .  
     ADP-riboxanation                                   .  
     AMPylation                                         .  
     Acetamidation                                      .  
     Acetamidomethylation                               .  
     Acetylation                                        .  
     Alanylation                                        .  
     Allysine                                           .  
     Amination                                          .  
     Arachidoylation                                    .  
     Archaeol                                           .  
     Arginylation                                       .  
     Arsenylation                                       .  
     Asparaginylation                                   .  
     Aspartylation                                      .  
     Bacillithiolation                                  .  
     Benzoylation                                       .  
     Benzylation                                        .  
     "Beta-amino acid"                                  .  
     Beta-hydroxybutyrylation                           .  
     Beta-lysylation                                    .  
     Beta-mercaptoethanol                               .  
     Biotinylation                                      .  
     Bromination                                        .  
     Butyrylation                                       .  
     Carbamoylation                                     .  
     Carboxyethylation                                  .  
     Carboxylation                                      .  
     Carboxymethylation                                 .  
     cGMPylation                                        .  
     CMPylation                                         .  
     Chlorination                                       .  
     Cholesterylation                                   .  
     Citrullination                                     .  
     Crotonylation                                      .  
     Cyanation                                          .  
     Cysteinylation                                     .  
     C-Mannosylation                                    .  
     Deamidation                                        .  
     Decanoylation                                      .  
     Decarboxylation                                    .  
     "Dehydroamino acid"                                .  
     Dehydrocoelenterazination                          .  
     Dehydrogenation                                    .  
     Dehydroxylation                                    .  
     Deoxidation                                        .  
     Deoxyhypusine                                      .  
     Diacylglycerol                                     .  
     Dihydroxyacetonation                               .  
     Dimethylamination                                  .  
     Diphosphorylation                                  .  
     Diphthamide                                        .  
     "Dipyrromethane methylation"                       .  
     Dopaminylation                                     .  
     D-alanylation                                      .  
     D-arginylation                                     .  
     D-asparaginylation                                 .  
     D-aspartylation                                    .  
     D-cysteinylation                                   .  
     D-glutaminylation                                  .  
     D-glutamylation                                    .  
     D-histidinylation                                  .  
     D-isoleucylation                                   .  
     D-lactate                                          .  
     D-leucylation                                      .  
     D-lysylation                                       .  
     D-methionylation                                   .  
     D-phenylalanylation                                .  
     D-prolylation                                      .  
     D-serylation                                       .  
     D-threoninylation                                  .  
     D-tryptophanylation                                .  
     D-tyrosination                                     .  
     D-valylation                                       .  
     Ethylation                                         .  
     Ethylsulfanylation                                 .  
     Farnesylation                                      .  
     Fluorination                                       .  
     Formylation                                        .  
     GMPylation                                         .  
     Geranylgeranylation                                .  
     Glutaminylation                                    .  
     Glutamylation                                      .  
     Glutarylation                                      .  
     Glutathionylation                                  .  
     Glycerophosphorylation                             .  
     Glycerylphosphorylethanolamination                 .  
     Glycylation                                        .  
     Heptanoylation                                     .  
     Hexanoylation                                      .  
     Histaminylation                                    .  
     Histidinylation                                    .  
     Hydrogenation                                      .  
     Hydroperoxylation                                  .  
     Hydroxyamination                                   .  
     Hydroxyethylation                                  .  
     Hydroxylation                                      .  
     Hydroxymethylation                                 .  
     Hydroxysulfanylation                               .  
     Hypusine                                           .  
     Iodination                                         .  
     Isoleucylation                                     .  
     Lactoylation                                       .  
     Laurylation                                        .  
     Leucylation                                        .  
     Lipoylation                                        .  
     L-lactate                                          .  
     Lysylation                                         .  
     Malonylation                                       .  
     Methacrylation                                     .  
     Methionylation                                     .  
     Methoxylation                                      .  
     Methylamination                                    .  
     Methylation                                        .  
     Methylsulfanylation                                .  
     Methylsulfation                                    .  
     Myristoylation                                     .  
     N6-benzoyllysine                                   .  
     N6-isonicotinyllysine                              .  
     N6-methacryllysine                                 .  
     "N-pyruvic acid 2-iminylation"                     .  
     N-methylcarbamoylation                             .  
     Nitration                                          .  
     Nitrosylation                                      .  
     None                                               .  
     Noradrenylation                                    .  
     Norleucine                                         .  
     Norvaline                                          .  
     N-Glycosylation                                    .  
     Octanoylation                                      .  
     Oleoylation                                        .  
     Ornithine                                          .  
     Oxidation                                          .  
     O-Glycosylation                                    .  
     Palmitoleoylation                                  .  
     Palmitoylation                                     .  
     Pentadecanoylation                                 .  
     Pentanoylation                                     .  
     Phenylalanylation                                  .  
     "Phosphatidylethanolamine amidation"               .  
     Phosphoenolpyruvate                                .  
     Phosphorylation                                    .  
     Prolylation                                        .  
     Propionylation                                     .  
     "Pyridoxal phosphate"                              .  
     "Pyrrolidone carboxylic acid"                      .  
     "Pyruvic acid"                                     .  
     Retinoylation                                      .  
     Selanylation                                       .  
     Selenomethionine                                   .  
     Serotonylation                                     .  
     Serylation                                         .  
     Stearoylation                                      .  
     Stereoisomerisation                                .  
     "Succinamide ring"                                 .  
     Succination                                        .  
     Succinylation                                      .  
     Sulfanylmethylation                                .  
     Sulfation                                          .  
     Sulfhydration                                      .  
     S-Glycosylation                                    .  
     Tert-butylation                                    .  
     Tert-butyloxycarbonylation                         .  
     Threoninylation                                    .  
     Thyroxine                                          .  
     Triiodothyronine                                   .  
     Triphosphorylation                                 .  
     Tryptophanylation                                  .  
     Tyrosination                                       .  
     UMPylation                                         .  
     Valylation                                         .  
   #
save_
#
save__pdbx_chem_comp_pcm.category
   _item_description.description  "          The category of protein modification."
   #
   _item.name            "_pdbx_chem_comp_pcm.category"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Named protein modification"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     ADP-ribose                        "ADP-ribose protein modifications"  
     "Amino acid"                      "Canonical amino acid linked to a peptide residue"  
     Biotin                            "Biotin protein modifications"  
     Carbohydrate                      "Carbohydrate protein modifications"  
     Chromophore/chromophore-like      "Chromophore or chromophore-like protein modifications"  
     "Covalent chemical modification"  "A diverse range of chemical compounds that form covalent bonds with amino acids. Not covered by any of the other modification categories"  
     Crosslinker                       "Chemical modifications which covalently link two amino-acid residues. Excludes reaction intermediates and modifications covered by other modification categories"  
     Flavin                            "Flavin protein modifications"  
     Heme/heme-like                    "Heme or heme-like protein modifications"  
     Lipid/lipid-like                  "Lipid or lipid-like protein modifications"  
     "Named protein modification"      "All protein modifications that are well defined into known types, have limited diversity, and are not explicitly covered by any other category. It includes PTMs, PCMs, rare amino acids and unnatural amino acids"  
     "Non-standard residue"            "A diverse range of non-standard polypeptide residues that are not considered to be 'Named protein modifications'. These cannot be practically split into two CCDs, which describe the standard polypeptide residue and the modification group, and are not covered by any of the other modification categories"  
     "Nucleotide monophosphate"        "Nucleotide monophosphate protein modifications"  
     "Terminal acetylation"            "Terminal acetylation protein modification"  
     "Terminal amidation"              "Terminal amidation protein modification"  
     "Metal coordination"              "Metal coordination"  
   #
save_
#
save__pdbx_chem_comp_pcm.position
   _item_description.description  "          The position of the modification on the amino acid."
   #
   _item.name            "_pdbx_chem_comp_pcm.position"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Amino acid side chain"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Amino-acid side chain"               "Protein modification occurs on the amino acid side chain"  
     "Amino-acid backbone"                 "Protein modification occurs on the amino acid backbone"  
     "Amino-acid side chain and backbone"  "Protein modification occurs on both the amino acid side chain and backbone"  
   #
save_
#
save__pdbx_chem_comp_pcm.polypeptide_position
   _item_description.description  "          The position of the modification on the polypeptide."
   #
   _item.name            "_pdbx_chem_comp_pcm.polypeptide_position"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Any position"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     C-terminal      "Protein modification can only occur on C-terminus"  
     N-terminal      "Protein modification can only occur on N-terminus"  
     "Any position"  "Protein modification can occur in any position of the polypeptide sequence"  
   #
save_
#
save__pdbx_chem_comp_pcm.comp_id_linking_atom
   _item_description.description  
;              The atom on the modification group that covalently links the 
               modification to the residue that is being modified. This is 
               only added when the protein modification is linked and so the 
               amino acid group and the modification group are described by 
               separate CCDs.
;

   #
   _item.name            "_pdbx_chem_comp_pcm.comp_id_linking_atom"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_examples.case  C1
   #
save_
#
save__pdbx_chem_comp_pcm.modified_residue_id_linking_atom
   _item_description.description  
;              The atom on the polypeptide residue group that covalently links 
               the modification to the residue that is being modified. This is 
               only added when the protein modification is linked and so the 
               amino acid group and the modification group are described by 
               separate CCDs.
;

   #
   _item.name            "_pdbx_chem_comp_pcm.modified_residue_id_linking_atom"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_examples.case  OG
   #
save_
#
save__pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
   _item_description.description  "          The UniProt PTM accession code that is an exact match for the protein modification."
   #
   _item.name            "_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  no
   #
   _item_type.code  uniprot_ptm_id
   #
   _item_examples.case  PTM-0253
   #
save_
#
save__pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
   _item_description.description  "          The UniProt PTM accession code that describes the group of PTMs of which this protein modification is a member."
   #
   _item.name            "_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  no
   #
   _item_type.code  uniprot_ptm_id
   #
   _item_examples.case  PTM-0252
   #
save_
#
save__pdbx_chem_comp_pcm.first_instance_model_db_code
   _item_description.description  "          The PDB Entry ID for the first model that contains the protein modification."
   #
   _item.name            "_pdbx_chem_comp_pcm.first_instance_model_db_code"
   _item.category_id     pdbx_chem_comp_pcm
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  4PEP
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_chem_comp_pcm.first_instance_model_db_code"
   #
save_
#
save__pdbx_entry_details.has_protein_modification
   _item_description.description  "              A flag to indicate if the model contains any protein modifications."
   #
   _item.name            "_pdbx_entry_details.has_protein_modification"
   _item.category_id     pdbx_entry_details
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_examples.case  Y
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  "Protein modifications present"  
     N  "No protein modifications present"  
   #
save_
#
save_pdbx_modification_feature
   _category.description     
;              Data items in the PDBX_MODIFICATION_FEATURE category provides 
               information about all the protein modifications that have been 
               modeled in the entry.
;

   _category.id              pdbx_modification_feature
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_modification_feature.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     struct_group     
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    An example of the category in an entry that contains a disulfide bridge and 
    two phosphoserine modifications.
;
  
;
    loop_
    _pdbx_modification_feature.ordinal
    _pdbx_modification_feature.label_comp_id
    _pdbx_modification_feature.label_asym_id
    _pdbx_modification_feature.label_seq_id
    _pdbx_modification_feature.label_alt_id
    _pdbx_modification_feature.modified_residue_label_comp_id
    _pdbx_modification_feature.modified_residue_label_asym_id
    _pdbx_modification_feature.modified_residue_label_seq_id
    _pdbx_modification_feature.modified_residue_label_alt_id
    _pdbx_modification_feature.auth_comp_id
    _pdbx_modification_feature.auth_asym_id
    _pdbx_modification_feature.auth_seq_id
    _pdbx_modification_feature.PDB_ins_code
    _pdbx_modification_feature.symmetry
    _pdbx_modification_feature.modified_residue_auth_comp_id
    _pdbx_modification_feature.modified_residue_auth_asym_id
    _pdbx_modification_feature.modified_residue_auth_seq_id
    _pdbx_modification_feature.modified_residue_PDB_ins_code
    _pdbx_modification_feature.modified_residue_symmetry
    _pdbx_modification_feature.comp_id_linking_atom
    _pdbx_modification_feature.modified_residue_id_linking_atom
    _pdbx_modification_feature.modified_residue_id
    _pdbx_modification_feature.ref_pcm_id
    _pdbx_modification_feature.ref_comp_id
    _pdbx_modification_feature.type
    _pdbx_modification_feature.category
    1 SEP A 65 ? .   . .  . SEP A 65 ? 1_555 .   . .  . .     .  .  SER 1 SEP Phosphorylation 'Named protein modification'
    2 SEP B 65 ? .   . .  . SEP B 65 ? 1_555 .   . .  . .     .  .  SER 1 SEP Phosphorylation 'Named protein modification'
    3 CYS A 46 ? CYS B 46 ? CYS A 46 ? 1_555 CYS B 46 ? 1_555 SG SG .   . .   None            'Disulfide bridge'
;
  
     
;
    An example of the category in an entry that contains a two cysteine 
    hydroxylation modification sites and two palmitoylation modification sites.
;
  
;
    loop_
    _pdbx_modification_feature.ordinal
    _pdbx_modification_feature.label_comp_id
    _pdbx_modification_feature.label_asym_id
    _pdbx_modification_feature.label_seq_id
    _pdbx_modification_feature.label_alt_id
    _pdbx_modification_feature.modified_residue_label_comp_id
    _pdbx_modification_feature.modified_residue_label_asym_id
    _pdbx_modification_feature.modified_residue_label_seq_id
    _pdbx_modification_feature.modified_residue_label_alt_id
    _pdbx_modification_feature.auth_comp_id
    _pdbx_modification_feature.auth_asym_id
    _pdbx_modification_feature.auth_seq_id
    _pdbx_modification_feature.PDB_ins_code
    _pdbx_modification_feature.symmetry
    _pdbx_modification_feature.modified_residue_auth_comp_id
    _pdbx_modification_feature.modified_residue_auth_asym_id
    _pdbx_modification_feature.modified_residue_auth_seq_id
    _pdbx_modification_feature.modified_residue_PDB_ins_code
    _pdbx_modification_feature.modified_residue_symmetry
    _pdbx_modification_feature.comp_id_linking_atom
    _pdbx_modification_feature.modified_residue_id_linking_atom
    _pdbx_modification_feature.modified_residue_id
    _pdbx_modification_feature.ref_pcm_id
    _pdbx_modification_feature.ref_comp_id
    _pdbx_modification_feature.type
    _pdbx_modification_feature.category
    1 CSO C 32 ? .   . .  . CSO C 32   ? 1_555 .   . .  . .     .  .  CYS 1 CSO Hydroxylation  'Named protein modification'
    2 CSO D 32 ? .   . .  . CSO D 32   ? 1_555 .   . .  . .     .  .  CYS 1 CSO Hydroxylation  'Named protein modification'
    3 PLM E .  ? CYS A 82 ? PLM A 1068 ? 1_555 CYS A 68 ? 1_555 C1 SG CYS 6 PLM Palmitoylation Lipid/lipid-like
    4 PLM F .  ? CYS B 82 ? PLM B 1068 ? 1_555 CYS B 68 ? 1_555 C1 SG CYS 6 PLM Palmitoylation Lipid/lipid-like
;
  
   #
save_
#
save__pdbx_modification_feature.ordinal
   _item_description.description  "          An ordinal index for this category."
   #
   _item.name            "_pdbx_modification_feature.ordinal"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_modification_feature.label_comp_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               describes the protein modification.

               This data item is a pointer to _atom_site.label_comp_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.label_comp_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_modification_feature.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     SEP  
     PLM  
   #
save_
#
save__pdbx_modification_feature.label_asym_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               describes the protein modification.

               This data item is a pointer to _atom_site.label_asym_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.label_asym_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_modification_feature.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_type.code  code
   #
   _item_examples.case  E
   #
save_
#
save__pdbx_modification_feature.label_seq_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               describes the protein modification.

               This data item is a pointer to _atom_site.label_seq_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.label_seq_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_type.code  int
   #
   _item_examples.case  65
   #
save_
#
save__pdbx_modification_feature.label_alt_id
   _item_description.description  
;              A component of the identifier for the chemical component that
               describes the protein modification.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.label_alt_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
save_
#
save__pdbx_modification_feature.modified_residue_label_comp_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               is being modified.

               This data item is a pointer to _atom_site.label_comp_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_label_comp_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.modified_residue_label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_type.code  ucode
   #
   _item_examples.case  CYS
   #
save_
#
save__pdbx_modification_feature.modified_residue_label_asym_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               is being modified.

               This data item is a pointer to _atom_site.label_asym_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_label_asym_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.modified_residue_label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
save_
#
save__pdbx_modification_feature.modified_residue_label_seq_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               is being modified.

               This data item is a pointer to _atom_site.label_seq_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_label_seq_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.modified_residue_label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_type.code  int
   #
   _item_examples.case  82
   #
save_
#
save__pdbx_modification_feature.modified_residue_label_alt_id
   _item_description.description  
;              A component of the identifier for the chemical component that
               is being modified.

               This data item is a pointer to _atom_site.label_alt_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_label_alt_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.modified_residue_label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
save_
#
save__pdbx_modification_feature.auth_comp_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               describes the protein modification.

               This data item is a pointer to _atom_site.auth_comp_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.auth_comp_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_type.code  code
   #
   _item_examples.case  PLM
   #
save_
#
save__pdbx_modification_feature.auth_asym_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               describes the protein modification.

               This data item is a pointer to _atom_site.auth_asym_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.auth_asym_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
save_
#
save__pdbx_modification_feature.auth_seq_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               describes the protein modification.

               This data item is a pointer to _atom_site.auth_seq_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.auth_seq_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_type.code  code
   #
   _item_examples.case  65
   #
save_
#
save__pdbx_modification_feature.PDB_ins_code
   _item_description.description  
;              A component of the identifier for the chemical component that 
               describes the protein modification.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.PDB_ins_code"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_modification_feature.symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               protein modification group.
;

   #
   _item.name            "_pdbx_modification_feature.symmetry"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
   _item_examples.case  1_555
   #
save_
#
save__pdbx_modification_feature.modified_residue_auth_comp_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               is being modified.

               This data item is a pointer to _atom_site.auth_comp_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_auth_comp_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.modified_residue_auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
   _item_type.code  code
   #
   _item_examples.case  CYS
   #
save_
#
save__pdbx_modification_feature.modified_residue_auth_asym_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               is being modified.

               This data item is a pointer to _atom_site.auth_asym_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_auth_asym_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.modified_residue_auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
   _item_type.code  code
   #
   _item_examples.case  A
   #
save_
#
save__pdbx_modification_feature.modified_residue_auth_seq_id
   _item_description.description  
;              A component of the identifier for the chemical component that 
               is being modified.

               This data item is a pointer to _atom_site.auth_seq_id in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_auth_seq_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.modified_residue_auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
   _item_type.code  code
   #
   _item_examples.case  82
   #
save_
#
save__pdbx_modification_feature.modified_residue_PDB_ins_code
   _item_description.description  
;              A component of the identifier for the chemical component that 
               is being modified.

               This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the 
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_PDB_ins_code"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_modification_feature.modified_residue_PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_modification_feature.modified_residue_symmetry
   _item_description.description  
;              Describes the symmetry operation that should be applied to the
               chemical component that is being modified.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_symmetry"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_type.code  symop
   #
   _item_examples.case  1_555
   #
save_
#
save__pdbx_modification_feature.comp_id_linking_atom
   _item_description.description  
;              The atom on the modification group that covalently links the 
               modification to the residue that is being modified. This is 
               only added when the protein modification is linked and so the 
               amino acid group and the modification group are described by 
               separate CCDs.
;

   #
   _item.name            "_pdbx_modification_feature.comp_id_linking_atom"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_examples.case  C1
   #
save_
#
save__pdbx_modification_feature.modified_residue_id_linking_atom
   _item_description.description  
;              The atom on the polypeptide residue group that covalently links 
               the modification to the residue that is being modified. This is 
               only added when the protein modification is linked and so the 
               amino acid group and the modification group are described by 
               separate CCDs.
;

   #
   _item.name            "_pdbx_modification_feature.modified_residue_id_linking_atom"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_examples.case  SG
   #
save_
#
save__pdbx_modification_feature.modified_residue_id
   _item_description.description  "          Chemical component identifier for the amino acid residue that is being modified."
   #
   _item.name            "_pdbx_modification_feature.modified_residue_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   _item_examples.case  CYS
   #
save_
#
save__pdbx_modification_feature.ref_pcm_id
   _item_description.description  
;              A component of the identifier for the unique kind of protein 
               modification.
               
               This data item is a pointer to _pdbx_chem_comp_pcm.pcm_id in the 
               CHEM_COMP_PCM category.
;

   #
   _item.name            "_pdbx_modification_feature.ref_pcm_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_modification_feature.ref_comp_id
   _item_description.description  
;              A component of the identifier for the unique kind of protein 
               modification.
               
               This data item is a pointer to _pdbx_chem_comp_pcm.comp_id in the 
               CHEM_COMP_PCM category.
;

   #
   _item.name            "_pdbx_modification_feature.ref_comp_id"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_examples.case  PLM
   #
save_
#
save__pdbx_modification_feature.type
   _item_description.description  "          The type of protein modification."
   #
   _item.name            "_pdbx_modification_feature.type"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  Phosphorylation
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     12-Hydroxyfarnesylation                            .  
     12-Oxomyristoylation                               .  
     12R-Hydroxymyristoylation                          .  
     "14-Hydroxy-10,13-dioxo-7-heptadecenoic acid"      .  
     "(3-Aminopropyl)(5'-adenosyl)phosphono amidation"  .  
     2-Aminoadipylation                                 .  
     2-Aminoethylphosphorylation                        .  
     2-Cholinephosphorylation                           .  
     2-Hydroxyisobutyrylation                           .  
     2-Oxo-5,5-dimethylhexanoylation                    .  
     "2-Oxobutanoic acid"                               .  
     2,3-Dicarboxypropylation                           .  
     3-Oxoalanine                                       .  
     "3-Phenyllactic acid"                              .  
     (3R)-3-Hydroxybutyrylation                         .  
     4-Phosphopantetheine                               .  
     ADP-ribosylation                                   .  
     ADP-riboxanation                                   .  
     AMPylation                                         .  
     Acetamidation                                      .  
     Acetamidomethylation                               .  
     Acetylation                                        .  
     Alanylation                                        .  
     Allysine                                           .  
     Amination                                          .  
     Arachidoylation                                    .  
     Archaeol                                           .  
     Arginylation                                       .  
     Arsenylation                                       .  
     Asparaginylation                                   .  
     Aspartylation                                      .  
     Bacillithiolation                                  .  
     Benzoylation                                       .  
     Benzylation                                        .  
     "Beta-amino acid"                                  .  
     Beta-hydroxybutyrylation                           .  
     Beta-lysylation                                    .  
     Beta-mercaptoethanol                               .  
     Biotinylation                                      .  
     Bromination                                        .  
     Butyrylation                                       .  
     Carbamoylation                                     .  
     Carboxyethylation                                  .  
     Carboxylation                                      .  
     Carboxymethylation                                 .  
     cGMPylation                                        .  
     CMPylation                                         .  
     Chlorination                                       .  
     Cholesterylation                                   .  
     Citrullination                                     .  
     Crotonylation                                      .  
     Cyanation                                          .  
     Cysteinylation                                     .  
     C-Mannosylation                                    .  
     Deamidation                                        .  
     Decanoylation                                      .  
     Decarboxylation                                    .  
     "Dehydroamino acid"                                .  
     Dehydrocoelenterazination                          .  
     Dehydrogenation                                    .  
     Dehydroxylation                                    .  
     Deoxidation                                        .  
     Deoxyhypusine                                      .  
     Diacylglycerol                                     .  
     Dihydroxyacetonation                               .  
     Dimethylamination                                  .  
     Diphosphorylation                                  .  
     Diphthamide                                        .  
     "Dipyrromethane methylation"                       .  
     Dopaminylation                                     .  
     D-alanylation                                      .  
     D-arginylation                                     .  
     D-asparaginylation                                 .  
     D-aspartylation                                    .  
     D-cysteinylation                                   .  
     D-glutaminylation                                  .  
     D-glutamylation                                    .  
     D-histidinylation                                  .  
     D-isoleucylation                                   .  
     D-lactate                                          .  
     D-leucylation                                      .  
     D-lysylation                                       .  
     D-methionylation                                   .  
     D-phenylalanylation                                .  
     D-prolylation                                      .  
     D-serylation                                       .  
     D-threoninylation                                  .  
     D-tryptophanylation                                .  
     D-tyrosination                                     .  
     D-valylation                                       .  
     Ethylation                                         .  
     Ethylsulfanylation                                 .  
     Farnesylation                                      .  
     Fluorination                                       .  
     Formylation                                        .  
     GMPylation                                         .  
     Geranylgeranylation                                .  
     Glutaminylation                                    .  
     Glutamylation                                      .  
     Glutarylation                                      .  
     Glutathionylation                                  .  
     Glycerophosphorylation                             .  
     Glycerylphosphorylethanolamination                 .  
     Glycylation                                        .  
     Heptanoylation                                     .  
     Hexanoylation                                      .  
     Histaminylation                                    .  
     Histidinylation                                    .  
     Hydrogenation                                      .  
     Hydroperoxylation                                  .  
     Hydroxyamination                                   .  
     Hydroxyethylation                                  .  
     Hydroxylation                                      .  
     Hydroxymethylation                                 .  
     Hydroxysulfanylation                               .  
     Hypusine                                           .  
     Iodination                                         .  
     Isoleucylation                                     .  
     Lactoylation                                       .  
     Laurylation                                        .  
     Leucylation                                        .  
     Lipoylation                                        .  
     L-lactate                                          .  
     Lysylation                                         .  
     Malonylation                                       .  
     Methacrylation                                     .  
     Methionylation                                     .  
     Methoxylation                                      .  
     Methylamination                                    .  
     Methylation                                        .  
     Methylsulfanylation                                .  
     Methylsulfation                                    .  
     Myristoylation                                     .  
     N6-benzoyllysine                                   .  
     N6-isonicotinyllysine                              .  
     N6-methacryllysine                                 .  
     "N-pyruvic acid 2-iminylation"                     .  
     N-methylcarbamoylation                             .  
     Nitration                                          .  
     Nitrosylation                                      .  
     None                                               .  
     Noradrenylation                                    .  
     Norleucine                                         .  
     Norvaline                                          .  
     N-Glycosylation                                    .  
     Octanoylation                                      .  
     Oleoylation                                        .  
     Ornithine                                          .  
     Oxidation                                          .  
     O-Glycosylation                                    .  
     Palmitoleoylation                                  .  
     Palmitoylation                                     .  
     Pentadecanoylation                                 .  
     Pentanoylation                                     .  
     Phenylalanylation                                  .  
     "Phosphatidylethanolamine amidation"               .  
     Phosphoenolpyruvate                                .  
     Phosphorylation                                    .  
     Prolylation                                        .  
     Propionylation                                     .  
     "Pyridoxal phosphate"                              .  
     "Pyrrolidone carboxylic acid"                      .  
     "Pyruvic acid"                                     .  
     Retinoylation                                      .  
     Selanylation                                       .  
     Selenomethionine                                   .  
     Serotonylation                                     .  
     Serylation                                         .  
     Stearoylation                                      .  
     Stereoisomerisation                                .  
     "Succinamide ring"                                 .  
     Succination                                        .  
     Succinylation                                      .  
     Sulfanylmethylation                                .  
     Sulfation                                          .  
     Sulfhydration                                      .  
     S-Glycosylation                                    .  
     Tert-butylation                                    .  
     Tert-butyloxycarbonylation                         .  
     Threoninylation                                    .  
     Thyroxine                                          .  
     Triiodothyronine                                   .  
     Triphosphorylation                                 .  
     Tryptophanylation                                  .  
     Tyrosination                                       .  
     UMPylation                                         .  
     Valylation                                         .  
   #
save_
#
save__pdbx_modification_feature.category
   _item_description.description  "          The category of protein modification."
   #
   _item.name            "_pdbx_modification_feature.category"
   _item.category_id     pdbx_modification_feature
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Named protein modification"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     ADP-ribose                        "ADP-ribose protein modifications"  
     "Amino acid"                      "Canonical amino acid linked to a peptide residue"  
     Biotin                            "Biotin protein modifications"  
     Carbohydrate                      "Carbohydrate protein modifications"  
     Chromophore/chromophore-like      "Chromophore or chromophore-like protein modifications"  
     "Covalent chemical modification"  "A diverse range of chemical compounds that form covalent bonds with amino acids. Not covered by any of the other modification categories"  
     Crosslinker                       "Chemical modifications which covalently link two amino-acid residues. Excludes reaction intermediates and modifications covered by other modification categories"  
     "Disulfide bridge"                "Disulfide bridge protein modifications"  
     Flavin                            "Flavin protein modifications"  
     Heme/heme-like                    "Heme or heme-like protein modifications"  
     "Isopeptide bond"                 "Isopeptide bond protein modifications"  
     Lipid/lipid-like                  "Lipid or lipid-like protein modifications"  
     "Named protein modification"      "All protein modifications that are well defined into known types, have limited diversity, and are not explicitly covered by any other category. It includes PTMs, PCMs, rare amino acids and unnatural amino acids"  
     "Non-standard linkage"            "Non-standard covalent chemical linkages directly between two polypeptide residues"  
     "Non-standard residue"            "A diverse range of non-standard polypeptide residues that are not considered to be 'Named protein modifications'. These cannot be practically split into two CCDs, which describe the standard polypeptide residue and the modification group, and are not covered by any of the other modification categories"  
     "Nucleotide monophosphate"        "Nucleotide monophosphate protein modifications"  
     "Terminal acetylation"            "Terminal acetylation protein modification"  
     "Terminal amidation"              "Terminal amidation protein modification"  
     "Metal coordination"              "Metal coordination"  
   #
save_
#
save_pdbx_nonpoly_feature
   _category.description     
;              Data items in the PDBX_NONPOLY_FEATURE category provide
               a selected list of atom level features for the chemical component.
;

   _category.id              pdbx_nonpoly_feature
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nonpoly_feature.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - based on 1HIP
;

   _category_examples.case    
;
    loop_
    _pdbx_nonpoly_feature.ordinal
    _pdbx_nonpoly_feature.label_asym_id
    _pdbx_nonpoly_feature.label_seq_id
    _pdbx_nonpoly_feature.label_comp_id
    _pdbx_nonpoly_feature.auth_asym_id
    _pdbx_nonpoly_feature.auth_seq_id 
    _pdbx_nonpoly_feature.auth_comp_id
    _pdbx_nonpoly_feature.PDB_ins_code
    _pdbx_nonpoly_feature.type
    _pdbx_nonpoly_feature.value
    _pdbx_nonpoly_feature.provenance   
    1 B . SF4 A 86 SF4 ? 'Group charge' 2 Author
;

   #
save_
#
save__pdbx_nonpoly_feature.ordinal
   _item_description.description  "An ordinal index for this category"
   #
   _item.name            "_pdbx_nonpoly_feature.ordinal"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_feature.label_asym_id
   _item_description.description  "              The identifier of the instance of the STRUCT_ASYM_ID to which this feature applies."
   #
   _item.name            "_pdbx_nonpoly_feature.label_asym_id"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_nonpoly_feature.label_seq_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_feature.label_seq_id"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_feature.label_comp_id
   _item_description.description  
;              This data item is a pointer to id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_nonpoly_feature.label_comp_id"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_nonpoly_feature.auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_feature.auth_asym_id"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_nonpoly_feature.auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_feature.auth_seq_id"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_nonpoly_feature.auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_feature.auth_comp_id"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_nonpoly_feature.PDB_ins_code
   _item_description.description  "              PDB insertion code."
   #
   _item.name            "_pdbx_nonpoly_feature.PDB_ins_code"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_nonpoly_feature.type
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_feature.type"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_enumeration.value   "Group charge"
   _item_enumeration.detail  ?
   #
save_
#
save__pdbx_nonpoly_feature.value
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_feature.value"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_examples.case
     4            
     5            
     tetrahedral  
   #
save_
#
save__pdbx_nonpoly_feature.provenance
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_feature.provenance"
   _item.category_id     pdbx_nonpoly_feature
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PDB     ?  
     Author  ?  
   #
save_
#
save_pdbx_nonpoly_atom_feature
   _category.description     
;              Data items in the PDBX_NONPOLY_ATOM_FEATURE category provide
               a selected list of atom level features for the chemical component.
;

   _category.id              pdbx_nonpoly_atom_feature
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nonpoly_atom_feature.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - based on 1RPT
;

   _category_examples.case    
;
    loop_
    _pdbx_nonpoly_atom_feature.ordinal
    _pdbx_nonpoly_atom_feature.label_asym_id
    _pdbx_nonpoly_atom_feature.label_seq_id
    _pdbx_nonpoly_atom_feature.label_comp_id
    _pdbx_nonpoly_atom_feature.label_atom_id
    _pdbx_nonpoly_atom_feature.label_alt_id
    _pdbx_nonpoly_atom_feature.auth_asym_id
    _pdbx_nonpoly_atom_feature.auth_seq_id 
    _pdbx_nonpoly_atom_feature.auth_comp_id
    _pdbx_nonpoly_atom_feature.auth_atom_id
    _pdbx_nonpoly_atom_feature.PDB_ins_code
    _pdbx_nonpoly_atom_feature.type
    _pdbx_nonpoly_atom_feature.value
    _pdbx_nonpoly_atom_feature.provenance 
    1 D . VO4 V ? A 343 VO4 V ? 'Oxidation state' 5 Author
;

   #
save_
#
save__pdbx_nonpoly_atom_feature.ordinal
   _item_description.description  "An ordinal index for this category"
   #
   _item.name            "_pdbx_nonpoly_atom_feature.ordinal"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_feature.label_asym_id
   _item_description.description  "              The identifier of the instance of the STRUCT_ASYM_ID to which this feature applies."
   #
   _item.name            "_pdbx_nonpoly_atom_feature.label_asym_id"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature.label_seq_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature.label_seq_id"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_feature.label_comp_id
   _item_description.description  
;              This data item is a pointer to id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature.label_comp_id"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature.label_atom_id
   _item_description.description  "              The identifier for the target atom to which the feature is assigned."
   #
   _item.name            "_pdbx_nonpoly_atom_feature.label_atom_id"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature.label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature.label_alt_id
   _item_description.description  "              A place holder to indicate alternate conformation."
   #
   _item.name            "_pdbx_nonpoly_atom_feature.label_alt_id"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature.auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature.auth_asym_id"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature.auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature.auth_seq_id"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_nonpoly_atom_feature.auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature.auth_comp_id"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature.auth_atom_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature.auth_atom_id"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature.PDB_ins_code
   _item_description.description  "              PDB insertion code."
   #
   _item.name            "_pdbx_nonpoly_atom_feature.PDB_ins_code"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_nonpoly_atom_feature.type
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_atom_feature.type"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_enumeration.value   "Oxidation state"
   _item_enumeration.detail  ?
   #
save_
#
save__pdbx_nonpoly_atom_feature.value
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_atom_feature.value"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     4            
     5            
     tetrahedral  
   #
save_
#
save__pdbx_nonpoly_atom_feature.provenance
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_atom_feature.provenance"
   _item.category_id     pdbx_nonpoly_atom_feature
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PDB     ?  
     Author  ?  
   #
save_
#
save_pdbx_nonpoly_atom_feature_evidence
   _category.description     
;              Data items in the PDBX_NONPOLY_ATOM_FEATURE_EVIDENCE category provide
               a selected list of atom level features for the chemical component.
;

   _category.id              pdbx_nonpoly_atom_feature_evidence
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nonpoly_atom_feature_evidence.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - based on 1RPT
;

   _category_examples.case    
;
    loop_
    _pdbx_nonpoly_atom_feature_evidence.ordinal
    _pdbx_nonpoly_atom_feature_evidence.label_asym_id
    _pdbx_nonpoly_atom_feature_evidence.label_seq_id
    _pdbx_nonpoly_atom_feature_evidence.label_comp_id
    _pdbx_nonpoly_atom_feature_evidence.label_atom_id
    _pdbx_nonpoly_atom_feature_evidence.label_alt_id
    _pdbx_nonpoly_atom_feature_evidence.auth_asym_id
    _pdbx_nonpoly_atom_feature_evidence.auth_seq_id 
    _pdbx_nonpoly_atom_feature_evidence.auth_comp_id
    _pdbx_nonpoly_atom_feature_evidence.auth_atom_id
    _pdbx_nonpoly_atom_feature_evidence.PDB_ins_code
    _pdbx_nonpoly_atom_feature_evidence.type
    _pdbx_nonpoly_atom_feature_evidence.experimental_support
    _pdbx_nonpoly_atom_feature_evidence.details
    1 D . VO4 V ? A 343 VO4 V ? 'Metal identity' 'Anomalous scattering' ?
    1 D . VO4 V ? A 343 VO4 V ? 'Oxidation state' 'UV-Vis spectroscopy' ?
;

   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.ordinal
   _item_description.description  "An ordinal index for this category"
   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.ordinal"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.label_asym_id
   _item_description.description  "              The identifier of the instance of the STRUCT_ASYM_ID to which this feature applies."
   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.label_asym_id"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature_evidence.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.label_seq_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.label_seq_id"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature_evidence.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.label_comp_id
   _item_description.description  
;              This data item is a pointer to id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.label_comp_id"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature_evidence.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.label_atom_id
   _item_description.description  "              The identifier for the target atom to which the feature is assigned."
   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.label_atom_id"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature_evidence.label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.label_alt_id
   _item_description.description  "              A place holder to indicate alternate conformation."
   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.label_alt_id"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature_evidence.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.auth_asym_id"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature_evidence.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.auth_seq_id"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.auth_comp_id"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature_evidence.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.auth_atom_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.auth_atom_id"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature_evidence.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.PDB_ins_code
   _item_description.description  "              PDB insertion code."
   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.PDB_ins_code"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_feature_evidence.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.type
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.type"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Oxidation state"  ?  
     "Metal identity"   ?  
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.experimental_support
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.experimental_support"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Inductively coupled plasma mass spectrometry"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Anomalous scattering"                          ?  
     "Inductively coupled plasma mass spectrometry"  ?  
     "Infrared spectroscopy"                         ?  
     "Electron paramagnetic resonance spectroscopy"  ?  
     "Mossbauer spectroscopy"                        ?  
     "Raman spectroscopy"                            ?  
     "UV-Vis spectroscopy"                           ?  
     "X-ray absorption spectroscopy"                 ?  
     "X-ray fluorescence"                            ?  
     Other                                           ?  
   #
save_
#
save__pdbx_nonpoly_atom_feature_evidence.details
   _item_description.description  "              Additional details on this atom assignment"
   #
   _item.name            "_pdbx_nonpoly_atom_feature_evidence.details"
   _item.category_id     pdbx_nonpoly_atom_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_nonpoly_feature_evidence
   _category.description     
;              Data items in the PDBX_NONPOLY_FEATURE_EVIDENCE category provide
               a selected list of asym level features for the chemical component.
;

   _category.id              pdbx_nonpoly_feature_evidence
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_nonpoly_feature_evidence.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_nonpoly_feature_evidence.ordinal
    _pdbx_nonpoly_feature_evidence.label_asym_id
    _pdbx_nonpoly_feature_evidence.label_seq_id
    _pdbx_nonpoly_feature_evidence.label_comp_id
    _pdbx_nonpoly_feature_evidence.auth_asym_id
    _pdbx_nonpoly_feature_evidence.auth_seq_id 
    _pdbx_nonpoly_feature_evidence.auth_comp_id
    _pdbx_nonpoly_feature_evidence.PDB_ins_code
    _pdbx_nonpoly_feature_evidence.type
    _pdbx_nonpoly_feature_evidence.experimental_support
    _pdbx_nonpoly_feature_evidence.details
    1 B . SF4 A 86 SF4 ? 'Group charge' 'Electron paramagnetic resonance spectrometry' ?
;

   #
save_
#
save__pdbx_nonpoly_feature_evidence.ordinal
   _item_description.description  "An ordinal index for this category"
   #
   _item.name            "_pdbx_nonpoly_feature_evidence.ordinal"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_feature_evidence.label_asym_id
   _item_description.description  "              The identifier of the instance of the STRUCT_ASYM_ID to which this feature applies."
   #
   _item.name            "_pdbx_nonpoly_feature_evidence.label_asym_id"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature_evidence.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_nonpoly_feature_evidence.label_seq_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_feature_evidence.label_seq_id"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature_evidence.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_feature_evidence.label_comp_id
   _item_description.description  
;              This data item is a pointer to id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_nonpoly_feature_evidence.label_comp_id"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature_evidence.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
save_
#
save__pdbx_nonpoly_feature_evidence.auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_feature_evidence.auth_asym_id"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature_evidence.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_nonpoly_feature_evidence.auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_feature_evidence.auth_seq_id"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_nonpoly_feature_evidence.auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_feature_evidence.auth_comp_id"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature_evidence.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_nonpoly_feature_evidence.PDB_ins_code
   _item_description.description  "              PDB insertion code."
   #
   _item.name            "_pdbx_nonpoly_feature_evidence.PDB_ins_code"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_feature_evidence.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_nonpoly_feature_evidence.type
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_feature_evidence.type"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_enumeration.value   "Group charge"
   _item_enumeration.detail  ?
   #
save_
#
save__pdbx_nonpoly_feature_evidence.experimental_support
   _item_description.description  "              The feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_feature_evidence.experimental_support"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Inductively coupled plasma mass spectrometry"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Electron paramagnetic resonance spectroscopy"  ?  
     "Mossbauer spectroscopy"                        ?  
     "UV-Vis spectroscopy"                           ?  
     Other                                           ?  
   #
save_
#
save__pdbx_nonpoly_feature_evidence.details
   _item_description.description  "              Additional details on this atom assignment"
   #
   _item.name            "_pdbx_nonpoly_feature_evidence.details"
   _item.category_id     pdbx_nonpoly_feature_evidence
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_chem_comp_atom_coordination
   _category.description     
;             Data items in the PDBX_CHEM_COMP_ATOM_COORDINATION category provide
              coordination information on selected atoms
;

   _category.id              pdbx_chem_comp_atom_coordination
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_chem_comp_atom_coordination.geometry_id"  
     "_pdbx_chem_comp_atom_coordination.provenance"  
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 -
;
  
;
    loop_
    _pdbx_chem_comp_atom_coordination.geometry_id
    _pdbx_chem_comp_atom_coordination.comp_id
    _pdbx_chem_comp_atom_coordination.atom_id
    _pdbx_chem_comp_atom_coordination.number
    _pdbx_chem_comp_atom_coordination.geometry_calculated
    _pdbx_chem_comp_atom_coordination.geometry_generic
    _pdbx_chem_comp_atom_coordination.provenance
    _pdbx_chem_comp_atom_coordination.geometry_abbr
    _pdbx_chem_comp_atom_coordination.representative_entry_id
    1 VO4 V 4 tetrahedron           tetrahedral             FindGeo     TET  1VNH
    1 VO4 V 4 tetrahedral           tetrahedral             MetalCoord  TET  1VNH
    2 VO4 V 5 'trigonal bipyramid' 'trigonal bipyramidal'   FindGeo     TBP  1RPT
    2 VO4 V 5 trigonal-bipyramid   'trigonal bipyramidal'   MetalCoord  TBP  1RPT
;
  
     
;
    Example 2 -
;
  
;
    loop_
    _pdbx_chem_comp_atom_coordination.geometry_id
    _pdbx_chem_comp_atom_coordination.comp_id
    _pdbx_chem_comp_atom_coordination.atom_id
    _pdbx_chem_comp_atom_coordination.number
    _pdbx_chem_comp_atom_coordination.geometry_calculated
    _pdbx_chem_comp_atom_coordination.geometry_generic
    _pdbx_chem_comp_atom_coordination.provenance
    _pdbx_chem_comp_atom_coordination.geometry_abbr
    _pdbx_chem_comp_atom_coordination.representative_entry_id
    1 SF4 FE1 4 tetrahedron tetrahedral FindGeo    TET  7NPA    
    1 SF4 FE1 4 tetrahedral tetrahedral MetalCoord TET  2C42 
    2 SF4 FE2 4 tetrahedron tetrahedral FindGeo    TET  7NPA    
    2 SF4 FE2 4 tetrahedral tetrahedral MetalCoord TET  8RIU 
    3 SF4 FE3 4 tetrahedron tetrahedral FindGeo    TET  1GTE    
    3 SF4 FE3 4 tetrahedral tetrahedral MetalCoord TET  7NPA  
    4 SF4 FE4 4 tetrahedron tetrahedral FindGeo    TET  2FD2    
    4 SF4 FE4 4 tetrahedral tetrahedral MetalCoord TET  2FD2
;
  
   #
save_
#
save__pdbx_chem_comp_atom_coordination.geometry_id
   _item_description.description  
;    This data item is used to group together equivalent geometries coming from different
     software programs. For instance, if one program has an output of 'tetrahedral' and
     another has an output of 'tetrahedron' for the same atom, these two records will
     have the same geometry_id because these two outputs represent the same coordination geometry.
;

   #
   _item.name            "_pdbx_chem_comp_atom_coordination.geometry_id"
   _item.category_id     pdbx_chem_comp_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_atom_coordination.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp_atom.comp_id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_chem_comp_atom_coordination.comp_id"
   _item.category_id     pdbx_chem_comp_atom_coordination
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_coordination.comp_id"
   _item_linked.parent_name  "_chem_comp_atom.comp_id"
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_chem_comp_atom_coordination.atom_id
   _item_description.description  "              The identifier for the target atom to which the feature is assigned."
   #
   _item.name            "_pdbx_chem_comp_atom_coordination.atom_id"
   _item.category_id     pdbx_chem_comp_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_coordination.atom_id"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_chem_comp_atom_coordination.number
   _item_description.description  "              The coordination number of the target atom."
   #
   _item.name            "_pdbx_chem_comp_atom_coordination.number"
   _item.category_id     pdbx_chem_comp_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     24  24  
     24   2  
      2   2  
   #
   loop_
   _pdbx_item_range.maximum
   _pdbx_item_range.minimum
     10  10  
     10   2  
      2   2  
   #
save_
#
save__pdbx_chem_comp_atom_coordination.geometry_calculated
   _item_description.description  
;              This data item contains the geometry output from a software program (for example, FindGeo or MetalCoord).
               The geometry derived from observed geometries in atomic coordinate files.
;

   #
   _item.name            "_pdbx_chem_comp_atom_coordination.geometry_calculated"
   _item.category_id     pdbx_chem_comp_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_chem_comp_atom_coordination.geometry_generic
   _item_description.description  
;              This data item translates the geometry output from a software program (for example, FindGeo or MetalCoord) into
               a unified naming scheme. As software programs sometimes have different names for the same geometry (for instance,
	       'tetrahedral' and 'tetrahedron' correspond to the same geometry), this data item provides a name for
	       the geometry that is consistent regardless of the provenance to enhance findability. The geometry derived
	       from observed geometries in atomic coordinate files.
;

   #
   _item.name            "_pdbx_chem_comp_atom_coordination.geometry_generic"
   _item.category_id     pdbx_chem_comp_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     linear                                        ?  
     bent                                          ?  
     "trigonal planar"                             ?  
     pyramidal                                     ?  
     "t shape"                                     ?  
     "linear monocapped"                           ?  
     tetrahedral                                   ?  
     "square planar"                               ?  
     "trigonal pyramidal"                          ?  
     "trigonal bipyramidal with vacancy"           ?  
     "square pyramidal with vacancy"               ?  
     "trigonal planar monocapped"                  ?  
     "linear bicapped"                             ?  
     "square non-planar"                           ?  
     "square pyramidal"                            ?  
     "trigonal bipyramidal"                        ?  
     "trigonal prismatic with vacancy"             ?  
     "square planar monocapped"                    ?  
     "trigonal planar bicapped"                    ?  
     "trigonal planar tricapped"                   ?  
     octahedral                                    ?  
     "trigonal prismatic"                          ?  
     "pentagonal bipyramidal with vacancy"         ?  
     "octahedral monocapped with vacancy"          ?  
     "trigonal prismatic monocapped with vacancy"  ?  
     "sandwich 4h 2"                               ?  
     "sandwich 4 2"                                ?  
     "sandwich 5 1"                                ?  
     "square planar bicapped"                      ?  
     "hexagonal planar"                            ?  
     "pentagonal bipyramidal"                      ?  
     "trigonal prismatic monocapped"               ?  
     "octahedral monocapped"                       ?  
     "hexagonal bipyramidal with vacancy"          ?  
     "cubic with vacancy"                          ?  
     "square antiprismatic with vacancy"           ?  
     "sandwich 6 1"                                ?  
     "sandwich 4 3"                                ?  
     "sandwich 4h 3"                               ?  
     "sandwich 5 2"                                ?  
     "hexagonal bipyramidal"                       ?  
     cubic                                         ?  
     "square antiprismatic"                        ?  
     "octahedral bicapped"                         ?  
     "trigonal prismatic bicapped"                 ?  
     "sandwich 4h 4h"                              ?  
     "sandwich 7 1"                                ?  
     "sandwich 4h 4"                               ?  
     "sandwich 5 capped 1"                         ?  
     "sandwich 5 3"                                ?  
     "sandwich 5h 3"                               ?  
     "sandwich 6 2"                                ?  
     dodecahedral                                  ?  
     "trigonal prism tricapped"                    ?  
     "square antiprismatic monocapped"             ?  
     "sandwich 7 2"                                ?  
     "sandwich 5 tricapped i"                      ?  
     "sandwich 5 4h"                               ?  
     "sandwich 5 4"                                ?  
     "sandwich 6 3"                                ?  
     "pentagonal prismatic"                        ?  
     "square antiprismatic bicapped"               ?  
     "sandwich 5 5o"                               ?  
     "sandwich 6 trigonal pyramidal"               ?  
     "sandwich 6 4"                                ?  
     "sandwich 5 4 i"                              ?  
     "pentagonal antiprismatic"                    ?  
     "sandwich 7 3"                                ?  
     "sandwich 5 tricapped v"                      ?  
     "sandwich 5 square pyramidal"                 ?  
     "sandwich 5 5"                                ?  
     "sandwich 5 pentagonal pyramidal"             ?  
     "trigonal prismatic all face capped"          ?  
     "sandwich 5 square pyramidal monocapped"      ?  
     "sandwich 8 3"                                ?  
     "sandwich 5 4h v"                             ?  
     "sandwich 5 5 i"                              ?  
     "sandwich 6 5"                                ?  
     seamine                                       ?  
     cuboctahedral                                 ?  
     "sandwich 5 hexagonal pyramidal"              ?  
     "sandwich 8 4"                                ?  
     "paired octahedral"                           ?  
     "sandwich 7 5"                                ?  
     "sandwich 6 6"                                ?  
     "sandwich 5 5 v"                              ?  
     "sandwich 6 5 v"                              ?  
     "sandwich 8 5"                                ?  
     "sandwich 5 5 v i"                            ?  
     "sandwich 5 5 v v 3d"                         ?  
     "sandwich 6 6 v"                              ?  
     "sandwich c5 5 i"                             ?  
     "sandwich 5 5 v v"                            ?  
     "sandwich 8 5 i"                              ?  
     "sandwich 5 5 4"                              ?  
     "sandwich 6 6 triangle"                       ?  
     "sandwich 5 5 star"                           ?  
     "penta trigonal planar"                       ?  
     "penta trigonal planar i"                     ?  
     "sandwich 8 8"                                ?  
     "penta trigonal planar v"                     ?  
     "penta trigonal planar i i"                   ?  
     "sandwich 8 8 i"                              ?  
     "sandwich 8 8 v"                              ?  
     ball                                          ?  
     irregular                                     ?  
   #
save_
#
save__pdbx_chem_comp_atom_coordination.geometry_abbr
   _item_description.description  
;              This data item lists the abbreviated name of the geometry, as specified in the
               _pdbx_chem_comp_atom_coordination_sphere.descriptor. For instance, square planar
	       is abbreviated to SPL. The geometry derived from observed geometries in atomic coordinate files.
;

   #
   _item.name            "_pdbx_chem_comp_atom_coordination.geometry_abbr"
   _item.category_id     pdbx_chem_comp_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_chem_comp_atom_coordination.provenance
   _item_description.description  "              The provenance of the feature assigned to this atom."
   #
   _item.name            "_pdbx_chem_comp_atom_coordination.provenance"
   _item.category_id     pdbx_chem_comp_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PDB         ?  
     FindGeo     ?  
     MetalCoord  ?  
     Author      ?  
   #
save_
#
save__pdbx_chem_comp_atom_coordination.representative_entry_id
   _item_description.description  "The representative entry for this set"
   #
   _item.name            "_pdbx_chem_comp_atom_coordination.representative_entry_id"
   _item.category_id     pdbx_chem_comp_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _pdbx_item_context.type       CHEM_COMP_INT
   _pdbx_item_context.item_name  "_pdbx_chem_comp_atom_coordination.representative_entry_id"
   #
save_
#
save_pdbx_chem_comp_atom_coordination_sphere
   _category.description     
;             Data items in the PDBX_CHEM_COMP_ATOM_COORDINATION_SPHERE category provide
              geometric coordination information on selected atoms
;

   _category.id              pdbx_chem_comp_atom_coordination_sphere
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_chem_comp_atom_coordination_sphere.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 -
;
  
;
    loop_
    _pdbx_chem_comp_atom_coordination_sphere.id
    _pdbx_chem_comp_atom_coordination_sphere.geometry_id
    _pdbx_chem_comp_atom_coordination_sphere.comp_id
    _pdbx_chem_comp_atom_coordination_sphere.atom_id
    _pdbx_chem_comp_atom_coordination_sphere.descriptor
    _pdbx_chem_comp_atom_coordination_sphere.provenance
    _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id
    1 1 VO4 V @TET{V,O,O,O,O}   MetalCoord  1VNH
    2 2 VO4 V @TBP{V,N,O,O,O,O} MetalCoord  1RPT
;
  
     
;
    Example 2 -
;
  
;
    loop_
    _pdbx_chem_comp_atom_coordination_sphere.id
    _pdbx_chem_comp_atom_coordination_sphere.geometry_id
    _pdbx_chem_comp_atom_coordination_sphere.comp_id
    _pdbx_chem_comp_atom_coordination_sphere.atom_id
    _pdbx_chem_comp_atom_coordination_sphere.descriptor
    _pdbx_chem_comp_atom_coordination_sphere.provenance
    _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id
    1    1  SF4  FE1  @TET{Fe,S,S,S,S}   MetalCoord  2C42    
    2    1  SF4  FE1  @TET{Fe,N,S,S,S}   MetalCoord  7LJT  
    3    1  SF4  FE1  @TET{Fe,O,S,S,S}   MetalCoord  8VPO    
    4    2  SF4  FE2  @TET{Fe,S,S,S,S}   MetalCoord  8RIU     
    5    2  SF4  FE2  @TET{Fe,N,S,S,S}   MetalCoord  6Z7R 
    6    2  SF4  FE2  @TET{Fe,O,S,S,S}   MetalCoord  8RIU     
    7    2  SF4  FE2  @TET{Fe,S,S,S,Cl}  MetalCoord  8CP4 
    8    3  SF4  FE3  @TET{Fe,S,S,S,S}   MetalCoord  7NPA    
    9    3  SF4  FE3  @TET{Fe,N,S,S,S}   MetalCoord  6GAL 
    10   3  SF4  FE3  @TET{Fe,O,S,S,S}   MetalCoord  7M31    
    11   3  SF4  FE3  @TET{Fe,S,S,S,Cl}  MetalCoord  7P4M  
    12   4  SF4  FE4  @TET{Fe,S,S,S,S}   MetalCoord  2FD2    
    13   4  SF4  FE4  @TET{Fe,N,S,S,S}   MetalCoord  8POW 
    14   4  SF4  FE4  @TET{Fe,O,S,S,S}   MetalCoord  5EXJ    
    15   4  SF4  FE4  @TET{Fe,S,S,S,Cl}  MetalCoord  4S28
;
  
   #
save_
#
save__pdbx_chem_comp_atom_coordination_sphere.id
   _item_description.description  "An ordinal index for this category"
   #
   _item.name            "_pdbx_chem_comp_atom_coordination_sphere.id"
   _item.category_id     pdbx_chem_comp_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_chem_comp_atom_coordination_sphere.geometry_id
   _item_description.description  
;    This data item is a foreign key to _pdbx_chem_comp_atom_coordination.geometry_id. This item maps the
     coordination descriptor to a specific geometry described in the pdbx_chem_comp_atom_coordination category.
;

   #
   _item.name            "_pdbx_chem_comp_atom_coordination_sphere.geometry_id"
   _item.category_id     pdbx_chem_comp_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_coordination_sphere.geometry_id"
   _item_linked.parent_name  "_pdbx_chem_comp_atom_coordination.geometry_id"
   #
save_
#
save__pdbx_chem_comp_atom_coordination_sphere.comp_id
   _item_description.description  
;              This data item is a pointer to _chem_comp_atom.comp_id in the CHEM_COMP
               category.
;

   #
   _item.name            "_pdbx_chem_comp_atom_coordination_sphere.comp_id"
   _item.category_id     pdbx_chem_comp_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_coordination_sphere.comp_id"
   _item_linked.parent_name  "_chem_comp_atom.comp_id"
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_chem_comp_atom_coordination_sphere.atom_id
   _item_description.description  "              The identifier for the target atom to which the feature is assigned."
   #
   _item.name            "_pdbx_chem_comp_atom_coordination_sphere.atom_id"
   _item.category_id     pdbx_chem_comp_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_chem_comp_atom_coordination_sphere.atom_id"
   _item_linked.parent_name  "_chem_comp_atom.atom_id"
   #
save_
#
save__pdbx_chem_comp_atom_coordination_sphere.descriptor
   _item_description.description  
;              This data item contains a descriptor of the coordination environment of
               an atom. The descriptor is derived from observed coordination environments
	       in atomic coordinate files.
;

   #
   _item.name            "_pdbx_chem_comp_atom_coordination_sphere.descriptor"
   _item.category_id     pdbx_chem_comp_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_chem_comp_atom_coordination_sphere.provenance
   _item_description.description  "              The provenance of the feature assigned to this atom."
   #
   _item.name            "_pdbx_chem_comp_atom_coordination_sphere.provenance"
   _item.category_id     pdbx_chem_comp_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PDB         ?  
     FindGeo     ?  
     MetalCoord  ?  
   #
save_
#
save__pdbx_chem_comp_atom_coordination_sphere.representative_entry_id
   _item_description.description  "The representative entry for this set"
   #
   _item.name            "_pdbx_chem_comp_atom_coordination_sphere.representative_entry_id"
   _item.category_id     pdbx_chem_comp_atom_coordination_sphere
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _pdbx_item_context.type       CHEM_COMP_INT
   _pdbx_item_context.item_name  "_pdbx_chem_comp_atom_coordination_sphere.representative_entry_id"
   #
save_
#
save_pdbx_nonpoly_atom_coordination
   _category.description     
;             Data items in the PDBX_NONPOLY_ATOM_COORDINATION category provide
              coordination information on selected atoms
;

   _category.id              pdbx_nonpoly_atom_coordination
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nonpoly_atom_coordination.geometry_id"  
     "_pdbx_nonpoly_atom_coordination.provenance"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on 1RPT
;
  
;
    loop_
    _pdbx_nonpoly_atom_coordination.geometry_id
    _pdbx_nonpoly_atom_coordination.label_asym_id 
    _pdbx_nonpoly_atom_coordination.label_seq_id
    _pdbx_nonpoly_atom_coordination.label_comp_id
    _pdbx_nonpoly_atom_coordination.label_atom_id
    _pdbx_nonpoly_atom_coordination.label_alt_id
    _pdbx_nonpoly_atom_coordination.auth_asym_id
    _pdbx_nonpoly_atom_coordination.auth_seq_id
    _pdbx_nonpoly_atom_coordination.auth_comp_id
    _pdbx_nonpoly_atom_coordination.auth_atom_id
    _pdbx_nonpoly_atom_coordination.PDB_ins_code
    _pdbx_nonpoly_atom_coordination.number
    _pdbx_nonpoly_atom_coordination.geometry_calculated
    _pdbx_nonpoly_atom_coordination.software_remark
    _pdbx_nonpoly_atom_coordination.geometry_generic
    _pdbx_nonpoly_atom_coordination.geometry_abbr
    _pdbx_nonpoly_atom_coordination.provenance
    _pdbx_nonpoly_atom_coordination.assessment
    1 D . VO4 V ? A 343 VO4 V ? 5 'trigonal bipyramid'  regular  'trigonal bipyramidal' .    FindGeo    Expected
    1 D . VO4 V ? A 343 VO4 V ? 5 trigonal-bipyramid    .        'trigonal bipyramidal' TBP  MetalCoord Expected
;
  
     
;
    Example 2 - based on 1HIP:
;
  
;
    loop_
    _pdbx_nonpoly_atom_coordination.geometry_id
    _pdbx_nonpoly_atom_coordination.label_asym_id 
    _pdbx_nonpoly_atom_coordination.label_seq_id
    _pdbx_nonpoly_atom_coordination.label_comp_id
    _pdbx_nonpoly_atom_coordination.label_atom_id
    _pdbx_nonpoly_atom_coordination.label_alt_id
    _pdbx_nonpoly_atom_coordination.auth_asym_id
    _pdbx_nonpoly_atom_coordination.auth_seq_id
    _pdbx_nonpoly_atom_coordination.auth_comp_id
    _pdbx_nonpoly_atom_coordination.auth_atom_id
    _pdbx_nonpoly_atom_coordination.PDB_ins_code
    _pdbx_nonpoly_atom_coordination.number
    _pdbx_nonpoly_atom_coordination.geometry_calculated
    _pdbx_nonpoly_atom_coordination.software_remark
    _pdbx_nonpoly_atom_coordination.provenance
    _pdbx_nonpoly_atom_coordination.geometry_generic
    _pdbx_nonpoly_atom_coordination.geometry_abbr
    _pdbx_nonpoly_atom_coordination.assessment            
    1 B . SF4 FE1 ? A 86 SF4 FE1 ? 4 tetrahedron regular tetrahedral FindGeo    .    Expected
    1 B . SF4 FE1 ? A 86 SF4 FE1 ? 4 tetrahedral .       tetrahedral MetalCoord TET  Expected
    2 B . SF4 FE2 ? A 86 SF4 FE2 ? 4 tetrahedron regular tetrahedral FindGeo    .    Expected
    2 B . SF4 FE2 ? A 86 SF4 FE2 ? 4 tetrahedral .       tetrahedral MetalCoord TET  Expected
    3 B . SF4 FE3 ? A 86 SF4 FE3 ? 4 tetrahedron regular tetrahedral FindGeo    .    Expected
    3 B . SF4 FE3 ? A 86 SF4 FE3 ? 4 tetrahedral .       tetrahedral MetalCoord TET  Expected
    4 B . SF4 FE4 ? A 86 SF4 FE4 ? 4 tetrahedron regular tetrahedral FindGeo    .    Expected
    4 B . SF4 FE4 ? A 86 SF4 FE4 ? 4 tetrahedral .       tetrahedral MetalCoord TET  Expected
;
  
   #
save_
#
save__pdbx_nonpoly_atom_coordination.geometry_id
   _item_description.description  
;              This data item is used to group together equivalent
               geometries coming from different software programs.
	       For instance, if one program has an output of 'tetrahedral'
               and another has an output of 'tetrahedron' for the same atom,
	       these two records will have the same geometry_id
	       because these two outputs represent the same coordination geometry.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.geometry_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_coordination.label_asym_id
   _item_description.description  "              The identifier of the instance of the STRUCT_ASYM_ID to which this feature applies."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination.label_asym_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination.label_seq_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.label_seq_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_coordination.label_comp_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.label_comp_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_nonpoly_atom_coordination.label_atom_id
   _item_description.description  "              The identifier for the target atom to which the feature is assigned."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination.label_atom_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination.label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination.label_alt_id
   _item_description.description  "              A place holder to indicate alternate conformation."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination.label_alt_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination.auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.auth_asym_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination.auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.auth_seq_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_nonpoly_atom_coordination.auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.auth_comp_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination.auth_atom_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.auth_atom_id"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination.PDB_ins_code
   _item_description.description  "              PDB insertion code."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination.PDB_ins_code"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_nonpoly_atom_coordination.number
   _item_description.description  "              The coordination number of the target atom."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination.number"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     24  24  
     24   2  
      2   2  
   #
   loop_
   _pdbx_item_range.maximum
   _pdbx_item_range.minimum
     10  10  
     10   2  
      2   2  
   #
save_
#
save__pdbx_nonpoly_atom_coordination.geometry_calculated
   _item_description.description  
;              This data item contains the geometry output from a software program
               (for example, FindGeo or MetalCoord). The geometry is based on what
	       is observed in the coordinate file.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.geometry_calculated"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_nonpoly_atom_coordination.software_remark
   _item_description.description  
;              This data item describes the agreement of the
               software-generated geometry with the idealized
               reference geometries. This information is generated by
               the software that generates geometry annotation.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.software_remark"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_nonpoly_atom_coordination.geometry_generic
   _item_description.description  
;              This data item translates the geometry output from a
               software program (for example, FindGeo or MetalCoord)
               into a unified naming scheme. As software programs
               sometimes have different names for the same geometry
               (for instance, 'tetrahedral' and 'tetrahedron'
               correspond to the same geometry), this data item
               provides a name for the geometry that is consistent
               regardless of the provenance to enhance
               findability. The geometry is based on what is observed
               in the coordinate file.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.geometry_generic"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     linear                                        ?  
     bent                                          ?  
     "trigonal planar"                             ?  
     pyramidal                                     ?  
     "t shape"                                     ?  
     "linear monocapped"                           ?  
     tetrahedral                                   ?  
     "square planar"                               ?  
     "trigonal pyramidal"                          ?  
     "trigonal bipyramidal with vacancy"           ?  
     "square pyramidal with vacancy"               ?  
     "trigonal planar monocapped"                  ?  
     "linear bicapped"                             ?  
     "square non-planar"                           ?  
     "square pyramidal"                            ?  
     "trigonal bipyramidal"                        ?  
     "trigonal prismatic with vacancy"             ?  
     "square planar monocapped"                    ?  
     "trigonal planar bicapped"                    ?  
     "trigonal planar tricapped"                   ?  
     octahedral                                    ?  
     "trigonal prismatic"                          ?  
     "pentagonal bipyramidal with vacancy"         ?  
     "octahedral monocapped with vacancy"          ?  
     "trigonal prismatic monocapped with vacancy"  ?  
     "sandwich 4h 2"                               ?  
     "sandwich 4 2"                                ?  
     "sandwich 5 1"                                ?  
     "square planar bicapped"                      ?  
     "hexagonal planar"                            ?  
     "pentagonal bipyramidal"                      ?  
     "trigonal prismatic monocapped"               ?  
     "octahedral monocapped"                       ?  
     "hexagonal bipyramidal with vacancy"          ?  
     "cubic with vacancy"                          ?  
     "square antiprismatic with vacancy"           ?  
     "sandwich 6 1"                                ?  
     "sandwich 4 3"                                ?  
     "sandwich 4h 3"                               ?  
     "sandwich 5 2"                                ?  
     "hexagonal bipyramidal"                       ?  
     cubic                                         ?  
     "square antiprismatic"                        ?  
     "octahedral bicapped"                         ?  
     "trigonal prismatic bicapped"                 ?  
     "sandwich 4h 4h"                              ?  
     "sandwich 7 1"                                ?  
     "sandwich 4h 4"                               ?  
     "sandwich 5 capped 1"                         ?  
     "sandwich 5 3"                                ?  
     "sandwich 5h 3"                               ?  
     "sandwich 6 2"                                ?  
     dodecahedral                                  ?  
     "trigonal prism tricapped"                    ?  
     "square antiprismatic monocapped"             ?  
     "sandwich 7 2"                                ?  
     "sandwich 5 tricapped i"                      ?  
     "sandwich 5 4h"                               ?  
     "sandwich 5 4"                                ?  
     "sandwich 6 3"                                ?  
     "pentagonal prismatic"                        ?  
     "square antiprismatic bicapped"               ?  
     "sandwich 5 5o"                               ?  
     "sandwich 6 trigonal pyramidal"               ?  
     "sandwich 6 4"                                ?  
     "sandwich 5 4 i"                              ?  
     "pentagonal antiprismatic"                    ?  
     "sandwich 7 3"                                ?  
     "sandwich 5 tricapped v"                      ?  
     "sandwich 5 square pyramidal"                 ?  
     "sandwich 5 5"                                ?  
     "sandwich 5 pentagonal pyramidal"             ?  
     "trigonal prismatic all face capped"          ?  
     "sandwich 5 square pyramidal monocapped"      ?  
     "sandwich 8 3"                                ?  
     "sandwich 5 4h v"                             ?  
     "sandwich 5 5 i"                              ?  
     "sandwich 6 5"                                ?  
     seamine                                       ?  
     cuboctahedral                                 ?  
     "sandwich 5 hexagonal pyramidal"              ?  
     "sandwich 8 4"                                ?  
     "paired octahedral"                           ?  
     "sandwich 7 5"                                ?  
     "sandwich 6 6"                                ?  
     "sandwich 5 5 v"                              ?  
     "sandwich 6 5 v"                              ?  
     "sandwich 8 5"                                ?  
     "sandwich 5 5 v i"                            ?  
     "sandwich 5 5 v v 3d"                         ?  
     "sandwich 6 6 v"                              ?  
     "sandwich c5 5 i"                             ?  
     "sandwich 5 5 v v"                            ?  
     "sandwich 8 5 i"                              ?  
     "sandwich 5 5 4"                              ?  
     "sandwich 6 6 triangle"                       ?  
     "sandwich 5 5 star"                           ?  
     "penta trigonal planar"                       ?  
     "penta trigonal planar i"                     ?  
     "sandwich 8 8"                                ?  
     "penta trigonal planar v"                     ?  
     "penta trigonal planar i i"                   ?  
     "sandwich 8 8 i"                              ?  
     "sandwich 8 8 v"                              ?  
     ball                                          ?  
     irregular                                     ?  
   #
save_
#
save__pdbx_nonpoly_atom_coordination.geometry_abbr
   _item_description.description  
;              This data item lists the abbreviated name of the
               geometry, as specified in the
               _pdbx_nonpoly_atom_coordination_sphere.descriptor. For
               instance, square planar is abbreviated to SPL. The
               geometry derived from observed geometries in atomic
               coordinate files.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.geometry_abbr"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_nonpoly_atom_coordination.provenance
   _item_description.description  "              The provenance of the feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination.provenance"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PDB         ?  
     FindGeo     ?  
     MetalCoord  ?  
     Author      ?  
   #
save_
#
save__pdbx_nonpoly_atom_coordination.assessment
   _item_description.description  
;              This data item provides an assessment of the coordination.
               The assessment is based on comparison with the CCD. If coordination
	       is annotated in the CCD, then the coordination in the structure will
	       be compared with the reference(s) in the CCD. If there is a match
	       with the reference CCD, assessment will be annotated as Expected,
	       whereas if there is not a match, assessment will be annotated as Unexpected.
	       If there is no reference in the CCD, assessment will be annotated
	       as 'No reference'.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination.assessment"
   _item.category_id     pdbx_nonpoly_atom_coordination
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Expected        ?  
     Unexpected      ?  
     "No reference"  ?  
   #
save_
#
save_pdbx_nonpoly_atom_coordination_sphere
   _category.description     
;             Data items in the PDBX_NONPOLY_ATOM_COORDINATION_SPHERE category provide
              geometric coordination information on selected atoms
;

   _category.id              pdbx_nonpoly_atom_coordination_sphere
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nonpoly_atom_coordination_sphere.id"  
     "_pdbx_nonpoly_atom_coordination_sphere.label_asym_id"  
     "_pdbx_nonpoly_atom_coordination_sphere.label_comp_id"  
     "_pdbx_nonpoly_atom_coordination_sphere.label_atom_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on 1RPT
;
  
;
    loop_
    _pdbx_nonpoly_atom_coordination_sphere.id
    _pdbx_nonpoly_atom_coordination_sphere.geometry_id
    _pdbx_nonpoly_atom_coordination_sphere.label_asym_id
    _pdbx_nonpoly_atom_coordination_sphere.label_seq_id
    _pdbx_nonpoly_atom_coordination_sphere.label_comp_id
    _pdbx_nonpoly_atom_coordination_sphere.label_atom_id
    _pdbx_nonpoly_atom_coordination_sphere.label_alt_id
    _pdbx_nonpoly_atom_coordination_sphere.auth_asym_id
    _pdbx_nonpoly_atom_coordination_sphere.auth_seq_id
    _pdbx_nonpoly_atom_coordination_sphere.auth_comp_id 
    _pdbx_nonpoly_atom_coordination_sphere.auth_atom_id 
    _pdbx_nonpoly_atom_coordination_sphere.PDB_ins_code
    _pdbx_nonpoly_atom_coordination_sphere.descriptor
    _pdbx_nonpoly_atom_coordination_sphere.provenance
    1 1 D . VO4 V ? A 343 VO4 V ? @TBP{V,N,O,O,O,O} MetalCoord
;
  
     
;
    Example 2 - based on 1HIP
;
  
;
    loop_
    _pdbx_nonpoly_atom_coordination_sphere.id
    _pdbx_nonpoly_atom_coordination_sphere.geometry_id
    _pdbx_nonpoly_atom_coordination_sphere.label_asym_id
    _pdbx_nonpoly_atom_coordination_sphere.label_seq_id
    _pdbx_nonpoly_atom_coordination_sphere.label_comp_id
    _pdbx_nonpoly_atom_coordination_sphere.label_atom_id
    _pdbx_nonpoly_atom_coordination_sphere.label_alt_id
    _pdbx_nonpoly_atom_coordination_sphere.auth_asym_id
    _pdbx_nonpoly_atom_coordination_sphere.auth_seq_id
    _pdbx_nonpoly_atom_coordination_sphere.auth_comp_id 
    _pdbx_nonpoly_atom_coordination_sphere.auth_atom_id 
    _pdbx_nonpoly_atom_coordination_sphere.PDB_ins_code 
    _pdbx_nonpoly_atom_coordination_sphere.descriptor
    _pdbx_nonpoly_atom_coordination_sphere.provenance
    1 1 B . SF4 FE1 ? A 86 SF4 FE1 ? @TET{Fe,S,S,S,S} MetalCoord
    2 2 B . SF4 FE1 ? A 86 SF4 FE1 ? @TET{Fe,S,S,S,S} MetalCoord
    3 3 B . SF4 FE1 ? A 86 SF4 FE1 ? @TET{Fe,S,S,S,S} MetalCoord
    4 4 B . SF4 FE1 ? A 86 SF4 FE1 ? @TET{Fe,S,S,S,S} MetalCoord
;
  
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.id
   _item_description.description  
;    This data item is the parent for
     _pdbx_nonpoly_atom_coordination_sphere_order.sphere_id.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.geometry_id
   _item_description.description  
;    This data item is a foreign key to _pdbx_nonpoly_atom_coordination.geometry_id. This
     item maps the coordination descriptor to a specific geometry described in the
     pdbx_nonpoly_atom_coordination category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.geometry_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.geometry_id"
   _item_linked.parent_name  "_pdbx_nonpoly_atom_coordination.geometry_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.label_asym_id
   _item_description.description  "              The identifier of the instance of the STRUCT_ASYM_ID to which this feature applies."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.label_asym_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.label_seq_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.label_seq_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.label_comp_id
   _item_description.description  
;              This data item is a pointer to _atom_site.comp_id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.label_comp_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.label_atom_id
   _item_description.description  "              The identifier for the target atom to which the feature is assigned."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.label_atom_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.label_alt_id
   _item_description.description  "              A place holder to indicate alternate conformation."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.label_alt_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.label_alt_id"
   _item_linked.parent_name  "_atom_site.label_alt_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.auth_asym_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.auth_seq_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.auth_seq_id"
   _item_linked.parent_name  "_atom_site.auth_seq_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.auth_comp_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.auth_atom_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.auth_atom_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.PDB_ins_code
   _item_description.description  "              PDB insertion code."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.PDB_ins_code"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.descriptor
   _item_description.description  
;              This data item contains a descriptor of the coordination environment
               of an atom. The descriptor is based on what is observed in the coordinate
	       file.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.descriptor"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere.provenance
   _item_description.description  "              The provenance of the feature assigned to this atom."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere.provenance"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     PDB         ?  
     FindGeo     ?  
     MetalCoord  ?  
   #
save_
#
save_pdbx_nonpoly_atom_coordination_sphere_order
   _category.description     
;              This category describes the order of the atoms in the
               coordination sphere category:
               pdbx_nonpoly_atom_coordination_sphere. The order of the
               atoms is the encoding of the 3D arrangement of atoms
               for a particular coordination geometry.
;

   _category.id              pdbx_nonpoly_atom_coordination_sphere_order
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_nonpoly_atom_coordination_sphere_order.sphere_id"  
     "_pdbx_nonpoly_atom_coordination_sphere_order.label_comp_id"  
     "_pdbx_nonpoly_atom_coordination_sphere_order.label_atom_id"  
     "_pdbx_nonpoly_atom_coordination_sphere_order.atom_place"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Example 1 - based on 1RPT
;
  
;
    loop_
    _pdbx_nonpoly_atom_coordination_sphere_order.sphere_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_asym_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_seq_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_comp_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_atom_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_alt_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_asym_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_seq_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_comp_id 
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_atom_id 
    _pdbx_nonpoly_atom_coordination_sphere_order.PDB_ins_code
    _pdbx_nonpoly_atom_coordination_sphere_order.symmetry_operation
    _pdbx_nonpoly_atom_coordination_sphere_order.atom_place 
    1 A 12 HIS NE2 ? A 12  HIS NE2 ? x,y,z 1
    1 D .  VO4 O1  ? A 343 VO4 O1  ? x,y,z 2
    1 D .  VO4 O2  ? A 343 VO4 O2  ? x,y,z 3
    1 D .  VO4 O3  ? A 343 VO4 O3  ? x,y,z 4
    1 D .  VO4 O4  ? A 343 VO4 O4  ? x,y,z 5
;
  
     
;
    Example 2 - based on 1HIP
;
  
;
    loop_
    _pdbx_nonpoly_atom_coordination_sphere_order.sphere_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_asym_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_seq_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_comp_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_atom_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_alt_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_asym_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_seq_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_comp_id 
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_atom_id 
    _pdbx_nonpoly_atom_coordination_sphere_order.PDB_ins_code
    _pdbx_nonpoly_atom_coordination_sphere_order.symmetry_operation
    _pdbx_nonpoly_atom_coordination_sphere_order.atom_place 
    1 B .  SF4 FE1 ? A 86 SF4 FE1 ? x,y,z 1
    1 B .  SF4 FE1 ? A 86 SF4 FE1 ? x,y,z 2
    1 B .  SF4 FE1 ? A 86 SF4 FE1 ? x,y,z 3
    1 A 43 CYS SG  ? A 43 CYS SG  ? x,y,z 4
    2 B .  SF4 FE2 ? A 86 SF4 FE2 ? x,y,z 1
    2 B .  SF4 FE2 ? A 86 SF4 FE2 ? x,y,z 2
    2 B .  SF4 FE2 ? A 86 SF4 FE2 ? x,y,z 3
    2 A 46 CYS SG  ? A 46 CYS SG  ? x,y,z 4
    3 B .  SF4 FE3 ? A 86 SF4 FE3 ? x,y,z 1
    3 B .  SF4 FE3 ? A 86 SF4 FE3 ? x,y,z 2
    3 B .  SF4 FE3 ? A 86 SF4 FE3 ? x,y,z 3
    3 A 63 CYS SG  ? A 63 CYS SG  ? x,y,z 4
    4 B .  SF4 FE4 ? A 86 SF4 FE4 ? x,y,z 1
    4 B .  SF4 FE4 ? A 86 SF4 FE4 ? x,y,z 2
    4 B .  SF4 FE4 ? A 86 SF4 FE4 ? x,y,z 3
    4 A 77 CYS SG  ? A 77 CYS SG  ? x,y,z 4
;
  
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.sphere_id
   _item_description.description  
;              This data item is a foreign key to
               _pdbx_nonpoly_atom_coordination_sphere.id
               This item maps the coordination sphere order to a
               specific coordination sphere described in the
               pdbx_nonpoly_atom_coordination_sphere category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.sphere_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere_order.sphere_id"
   _item_linked.parent_name  "_pdbx_nonpoly_atom_coordination_sphere.id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.label_asym_id
   _item_description.description  "              The identifier of the instance of the STRUCT_ASYM_ID to which this feature applies."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.label_asym_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere_order.label_asym_id"
   _item_linked.parent_name  "_atom_site.label_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.label_seq_id
   _item_description.description  
;              This data item is a pointer to _atom_site.label_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.label_seq_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  no
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere_order.label_seq_id"
   _item_linked.parent_name  "_atom_site.label_seq_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.label_comp_id
   _item_description.description  
;              This data item is a pointer to _atom_site.comp_id in the ATOM_SITE
               category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.label_comp_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere_order.label_comp_id"
   _item_linked.parent_name  "_atom_site.label_comp_id"
   #
   _item_type.code  ucode
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.label_atom_id
   _item_description.description  "              The identifier for the target atom to which the feature is assigned."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.label_atom_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  yes
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere_order.label_atom_id"
   _item_linked.parent_name  "_atom_site.label_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.label_alt_id
   _item_description.description  "              A place holder to indicate alternate conformation."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.label_alt_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.auth_asym_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_asym_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.auth_asym_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere_order.auth_asym_id"
   _item_linked.parent_name  "_atom_site.auth_asym_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.auth_seq_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_seq_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.auth_seq_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.auth_comp_id
   _item_description.description  
;              A component of the identifier for the residue at which the
               conformation segment begins.

               This data item is a pointer to _atom_site.auth_comp_id in
               the ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.auth_comp_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere_order.auth_comp_id"
   _item_linked.parent_name  "_atom_site.auth_comp_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.auth_atom_id
   _item_description.description  
;              A component of the identifier for partner 1 of the structure
               connection.

               This data item is a pointer to _atom_site.auth_atom_id in the
               ATOM_SITE category.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.auth_atom_id"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  no
   #
   _item_type.code  atcode
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere_order.auth_atom_id"
   _item_linked.parent_name  "_atom_site.auth_atom_id"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.PDB_ins_code
   _item_description.description  "              PDB insertion code."
   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.PDB_ins_code"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_nonpoly_atom_coordination_sphere_order.PDB_ins_code"
   _item_linked.parent_name  "_atom_site.pdbx_PDB_ins_code"
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.atom_place
   _item_description.description  
;              This data item enumerates the order of the atom in the
               coordination sphere, which is the encoding of the 3D
               arrangement of the atoms.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.atom_place"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_nonpoly_atom_coordination_sphere_order.symmetry_operation
   _item_description.description  
;              The symmetry operator to apply to the specific atom to
               move it into the coordinate spehere.
;

   #
   _item.name            "_pdbx_nonpoly_atom_coordination_sphere_order.symmetry_operation"
   _item.category_id     pdbx_nonpoly_atom_coordination_sphere_order
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
save_
#
save__chem_comp_bond.pdbx_metal_pi_flag
   _item_description.description  "              This data item identifies if this is a bond between a metal and a pi system (alkene, arene, etc)."
   #
   _item.name            "_chem_comp_bond.pdbx_metal_pi_flag"
   _item.category_id     chem_comp_bond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  .  
     N  .  
   #
save_
#
save__chem_comp_bond.pdbx_metal_coordination_flag
   _item_description.description  
;              This data item identifies if this is a bond between a metal and its coordinating group, otherwise
               referred to as a dative or coordinate covalent bond. This flag is used for all bonds between
	       metals and non-metals, including metal-pi bonds and all other metal coordination bonds.
;

   #
   _item.name            "_chem_comp_bond.pdbx_metal_coordination_flag"
   _item.category_id     chem_comp_bond
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  .  
     N  .  
   #
save_
#
save__pdbx_depui_status_flags.metal_experiment_evidence
   _item_description.description  
;   This data item will be set to Y if the author provides experimental support for metal features in the DepUI. This
    data item will be set to N if the author does not provide experimental support for metal features in the DepUI.
;

   #
   _item.name            "_pdbx_depui_status_flags.metal_experiment_evidence"
   _item.category_id     pdbx_depui_status_flags
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     Y  
     N  
   #
save_
#
save__diffrn_refln.frame_id
   _item_description.description  
;             Pointer to _diffrn_scan_frame.frame_id in the DIFFRN_SCAN_FRAME
              category.
;

   #
   _item.name            "_diffrn_refln.frame_id"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_diffrn_refln.frame_id"
   _item_linked.parent_name  "_diffrn_scan_frame.frame_id"
   #
save_
#
save__diffrn_refln.pdbx_batch_id
   _item_description.description  "              Pointer to _pdbx_diffrn_batch.id in the PDBX_DIFFRN_BATCH category."
   #
   _item.name            "_diffrn_refln.pdbx_batch_id"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_diffrn_refln.pdbx_batch_id"
   _item_linked.parent_name  "_pdbx_diffrn_batch.id"
   #
save_
#
save__diffrn_refln.pdbx_detector_obs_fast
   _item_description.description  
;              Detector coordinate (in pixels) along the direction of
               the fast changing array index (of the 2D diffraction
               data) as observed for this reflection. This is often
               the position where the reflection centroid is observed.

               The fast changing array index of the 2D diffraction
               array is often also defined as the detector
               X-coordinate, while the slow changing array index is
               defined as the Y-coordinate. This can vary depending on
               the convention of the detector and the facility,
               especially for multi-panel detectors.
;

   #
   _item.name            "_diffrn_refln.pdbx_detector_obs_fast"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_dependent.dependent_name  "_diffrn_refln.pdbx_detector_obs_slow"
   #
   _item_related.related_name   "_diffrn_refln.pdbx_detector_calc_fast"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__diffrn_refln.pdbx_detector_obs_slow
   _item_description.description  
;              Detector coordinate (in pixels) along the direction of
               the slow changing array index (of the 2D diffraction
               data) as observed for this reflection. This is often
               the position where the reflection centroid is observed.

               The slow changing array index of the 2D diffraction
               array is often also defined as the detector
               Y-coordinate, while the fast changing array index is
               defined as the X-coordinate. This can vary depending on
               the convention of the detector and the facility,
               especially for multi-panel detectors.
;

   #
   _item.name            "_diffrn_refln.pdbx_detector_obs_slow"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_dependent.dependent_name  "_diffrn_refln.pdbx_detector_obs_fast"
   #
   _item_related.related_name   "_diffrn_refln.pdbx_detector_calc_slow"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__diffrn_refln.pdbx_detector_calc_fast
   _item_description.description  
;              Detector coordinate (in pixels) along the direction of
               the fast changing array index (of the 2D diffraction
               data) for this reflection. This is often the position
               where the calculated reflection is predicted to occur.

               The fast changing array index of the 2D diffraction
               array is often also defined as the detector
               X-coordinate, while the slow changing array index is
               defined as the Y-coordinate. This can vary depending on
               the convention of the detector and the facility,
               especially for multi-panel detectors.
;

   #
   _item.name            "_diffrn_refln.pdbx_detector_calc_fast"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_dependent.dependent_name  "_diffrn_refln.pdbx_detector_calc_slow"
   #
   _item_related.related_name   "_diffrn_refln.pdbx_detector_obs_fast"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__diffrn_refln.pdbx_detector_calc_slow
   _item_description.description  
;              Detector coordinate (in pixels) along the direction of
               the slow changing array index (of the 2D diffraction
               data) for this reflection. This is often the position
               where the calculated reflection is predicted to occur.

               The slow changing array index of the 2D diffraction
               array is often also defined as the detector
               Y-coordinate, while the fast changing array index is
               defined as the X-coordinate. This can vary depending on
               the convention of the detector and the facility,
               especially for multi-panel detectors.
;

   #
   _item.name            "_diffrn_refln.pdbx_detector_calc_slow"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_dependent.dependent_name  "_diffrn_refln.pdbx_detector_calc_fast"
   #
   _item_related.related_name   "_diffrn_refln.pdbx_detector_obs_slow"
   _item_related.function_code  alternate
   #
   _item_type.code  float
   #
save_
#
save__diffrn_refln.pdbx_panel_mapping_id
   _item_description.description  
;               Pointer to _pdbx_diffrn_detector_panel_mapping.id in the
                PDBX_DIFFRN_DETECTOR_PANEL_MAPPING category
;

   #
   _item.name            "_diffrn_refln.pdbx_panel_mapping_id"
   _item.category_id     diffrn_refln
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_diffrn_refln.pdbx_panel_mapping_id"
   _item_linked.parent_name  "_pdbx_diffrn_detector_panel_mapping.id"
   #
save_
#
save_pdbx_diffrn_batch
   _category.description     
;              Data items in the PDBX_DIFFRN_BATCH category provide a
               mechanism to describe common characteristics of a group of
               reflections within the DIFFRN_REFLN category.

               This grouping can be due to reflections occuring on the
               same image, within the same lattice, on the same
               detector panel or a combination of these.
;

   _category.id              pdbx_diffrn_batch
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_batch.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
save_
#
save__pdbx_diffrn_batch.id
   _item_description.description  
;              The value of _pdbx_diffrn_batch.id must uniquely identify the
               information associated with reflections in the DIFFRN_REFLN
               category.
;

   #
   _item.name            "_pdbx_diffrn_batch.id"
   _item.category_id     pdbx_diffrn_batch
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_diffrn_batch.diffrn_id
   _item_description.description  
;              This data item is a pointer to _diffrn.id in the DIFFRN
               category.
;

   #
   _item.name            "_pdbx_diffrn_batch.diffrn_id"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_batch.diffrn_id"
   _item_linked.parent_name  "_diffrn.id"
   #
save_
#
save__pdbx_diffrn_batch.cell_id
   _item_description.description  
;              This data item is a pointer to _diffrn_cell.id in
               the PDBX_DIFFRN_CELL category.
;

   #
   _item.name            "_pdbx_diffrn_batch.cell_id"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_batch.cell_id"
   _item_linked.parent_name  "_pdbx_diffrn_cell.id"
   #
save_
#
save__pdbx_diffrn_batch.wavelength_id
   _item_description.description  
;              This data item is a pointer to _diffrn_radiation_wavelength.id in
               the DIFFRN_RADIATION_WAVELENGTH category.
;

   #
   _item.name            "_pdbx_diffrn_batch.wavelength_id"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_batch.wavelength_id"
   _item_linked.parent_name  "_diffrn_radiation_wavelength.id"
   #
save_
#
save__pdbx_diffrn_batch.space_group_id
   _item_description.description  
;              This data item is a pointer to _space_group.id in
               the SPACE_GROUP category.
;

   #
   _item.name            "_pdbx_diffrn_batch.space_group_id"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_batch.space_group_id"
   _item_linked.parent_name  "_space_group.id"
   #
save_
#
save__pdbx_diffrn_batch.detector_id
   _item_description.description  
;              This data item is a pointer to _diffrn_detector.id in the
               DIFFRN_DETECTOR category.
;

   #
   _item.name            "_pdbx_diffrn_batch.detector_id"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_batch.detector_id"
   _item_linked.parent_name  "_diffrn_detector.id"
   #
save_
#
save__pdbx_diffrn_batch.orientation_id
   _item_description.description  
;              This data item is a pointer to _pdbx_diffrn_orientation.id in the
               PDBX_DIFFRN_ORIENTATION category.
;

   #
   _item.name            "_pdbx_diffrn_batch.orientation_id"
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_batch.orientation_id"
   _item_linked.parent_name  "_pdbx_diffrn_orientation.id"
   #
save_
#
save_pdbx_diffrn_cell
   _category.description     
;              Data items in the PDBX_DIFFRN_CELL category record details about
               a particular set of unit cell parameters.
;

   _category.id              pdbx_diffrn_cell
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_cell.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on 6W01.
;

   _category_examples.case    
;
    loop_
    _pdbx_diffrn_cell.id
    _pdbx_diffrn_cell.length_a
    _pdbx_diffrn_cell.length_a_esd
    _pdbx_diffrn_cell.length_b
    _pdbx_diffrn_cell.length_b_esd
    _pdbx_diffrn_cell.length_c
    _pdbx_diffrn_cell.length_c_esd
    _pdbx_diffrn_cell.angle_alpha
    _pdbx_diffrn_cell.angle_alpha_esd
    _pdbx_diffrn_cell.angle_beta
    _pdbx_diffrn_cell.angle_beta_esd
    _pdbx_diffrn_cell.angle_gamma
    _pdbx_diffrn_cell.angle_gamma_esd
    1 150.672 0.042 150.672 0.042 111.477 0.160 90.00 0.0 90.00 0.0 120.00 0.0
    2 150.607 0.068 150.607 0.068 111.465 0.061 90.00 0.0 90.00 0.0 120.00 0.0
;

   #
save_
#
save__pdbx_diffrn_cell.id
   _item_description.description  
;              The value of _pdbx_diffrn_cell.id must uniquely identify the
               information associated with cell in the PDBX_DIFFRN_CELL
               category.
;

   #
   _item.name            "_pdbx_diffrn_cell.id"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_diffrn_cell.angle_alpha
   _item_description.description  "              Unit-cell angle alpha in degrees."
   #
   _item.name            "_pdbx_diffrn_cell.angle_alpha"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  no
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.angle_beta"  
     "_pdbx_diffrn_cell.angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.angle_alpha_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_cell.angle_alpha_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _pdbx_diffrn_cell.angle_alpha.
;

   #
   _item.name            "_pdbx_diffrn_cell.angle_alpha_esd"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.angle_beta_esd"  
     "_pdbx_diffrn_cell.angle_gamma_esd"  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.angle_alpha"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_angle_esd
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_cell.angle_beta
   _item_description.description  "              Unit-cell angle beta in degrees."
   #
   _item.name            "_pdbx_diffrn_cell.angle_beta"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  no
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.angle_alpha"  
     "_pdbx_diffrn_cell.angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.angle_beta_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_cell.angle_beta_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _pdbx_diffrn_cell.angle_beta.
;

   #
   _item.name            "_pdbx_diffrn_cell.angle_beta_esd"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.angle_alpha_esd"  
     "_pdbx_diffrn_cell.angle_gamma_esd"  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.angle_beta"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_angle_esd
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_cell.angle_gamma
   _item_description.description  "              Unit-cell angle gamma in degrees."
   #
   _item.name            "_pdbx_diffrn_cell.angle_gamma"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  no
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.angle_alpha"  
     "_pdbx_diffrn_cell.angle_beta"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.angle_gamma_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_cell.angle_gamma_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _pdbx_diffrn_cell.angle_gamma.
;

   #
   _item.name            "_pdbx_diffrn_cell.angle_gamma_esd"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.angle_alpha_esd"  
     "_pdbx_diffrn_cell.angle_beta_esd"  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.angle_gamma"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_angle_esd
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_cell.length_a
   _item_description.description  "             Unit-cell length a in angstroms."
   #
   _item.name            "_pdbx_diffrn_cell.length_a"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.length_b"  
     "_pdbx_diffrn_cell.length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.length_a_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_cell.length_a_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _pdbx_diffrn_cell.length_a.
;

   #
   _item.name            "_pdbx_diffrn_cell.length_a_esd"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.length_b_esd"  
     "_pdbx_diffrn_cell.length_c_esd"  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.length_a"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_length_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_cell.length_b
   _item_description.description  "              Unit-cell length b in angstroms."
   #
   _item.name            "_pdbx_diffrn_cell.length_b"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.length_a"  
     "_pdbx_diffrn_cell.length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.length_b_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_cell.length_b_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _pdbx_diffrn_cell.length_b.
;

   #
   _item.name            "_pdbx_diffrn_cell.length_b_esd"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.length_a_esd"  
     "_pdbx_diffrn_cell.length_c_esd"  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.length_b"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_length_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_cell.length_c
   _item_description.description  "              Unit-cell length c in angstroms."
   #
   _item.name            "_pdbx_diffrn_cell.length_c"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.length_a"  
     "_pdbx_diffrn_cell.length_b"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.length_c_esd"
   _item_related.function_code  associated_esd
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_cell.length_c_esd
   _item_description.description  
;              The standard uncertainty (estimated standard deviation)
               of _pdbx_diffrn_cell.length_c.
;

   #
   _item.name            "_pdbx_diffrn_cell.length_c_esd"
   _item.category_id     pdbx_diffrn_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_cell.length_a_esd"  
     "_pdbx_diffrn_cell.length_b_esd"  
   #
   _item_related.related_name   "_pdbx_diffrn_cell.length_c"
   _item_related.function_code  associated_value
   #
   _item_sub_category.id  cell_length_esd
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_pdbx_diffrn_orientation
   _category.description     
;              Data items in the PDBX_DIFFRN_ORIENTATION category record details about
               a particular crystal orientation.
;

   _category.id              pdbx_diffrn_orientation
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_orientation.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on 6W01.
;

   _category_examples.case    
;
    loop_
    _pdbx_diffrn_orientation.id
    _pdbx_diffrn_orientation.matrix[1][1]
    _pdbx_diffrn_orientation.matrix[1][2]
    _pdbx_diffrn_orientation.matrix[1][3]
    _pdbx_diffrn_orientation.matrix[2][1]
    _pdbx_diffrn_orientation.matrix[2][2]
    _pdbx_diffrn_orientation.matrix[2][3]
    _pdbx_diffrn_orientation.matrix[3][1]
    _pdbx_diffrn_orientation.matrix[3][2]
    _pdbx_diffrn_orientation.matrix[3][3]
    _pdbx_diffrn_orientation.type
    1 69.373940 -130.908295 27.435501 79.867874 119.642296 -44.824940 14.660122 30.056683 106.345345 'Unit cell axis directions'
    2 0.04013 -0.296 0.9543 -0.5429 0.7953 0.2695 -0.8388 -0.529 -0.1288 'U matrix'
;

   #
save_
#
save__pdbx_diffrn_orientation.id
   _item_description.description  
;              The value of _pdbx_diffrn_orientation.id must uniquely identify the
               orientation information associated with reflections in the DIFFRN_REFLN
               category.
;

   #
   _item.name            "_pdbx_diffrn_orientation.id"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_diffrn_orientation.matrix[1][1]
   _item_description.description  
;              The [1][1] element of the 3x3 matrix that defines the
               orientation of the reciprocal cell with respect to the
               local right-handed coordinate system. See also
               _pdbx_diffrn_orientation.type.
;

   #
   _item.name            "_pdbx_diffrn_orientation.matrix[1][1]"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_orientation.matrix[1][2]"  
     "_pdbx_diffrn_orientation.matrix[1][3]"  
     "_pdbx_diffrn_orientation.matrix[2][1]"  
     "_pdbx_diffrn_orientation.matrix[2][2]"  
     "_pdbx_diffrn_orientation.matrix[2][3]"  
     "_pdbx_diffrn_orientation.matrix[3][1]"  
     "_pdbx_diffrn_orientation.matrix[3][2]"  
     "_pdbx_diffrn_orientation.matrix[3][3]"  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_orientation.matrix[1][2]
   _item_description.description  
;              The [1][2] element of the 3x3 matrix that defines the
               orientation of the reciprocal cell with respect to the
               local right-handed coordinate system. See also
               _pdbx_diffrn_orientation.type.
;

   #
   _item.name            "_pdbx_diffrn_orientation.matrix[1][2]"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_orientation.matrix[1][1]"  
     "_pdbx_diffrn_orientation.matrix[1][3]"  
     "_pdbx_diffrn_orientation.matrix[2][1]"  
     "_pdbx_diffrn_orientation.matrix[2][2]"  
     "_pdbx_diffrn_orientation.matrix[2][3]"  
     "_pdbx_diffrn_orientation.matrix[3][1]"  
     "_pdbx_diffrn_orientation.matrix[3][2]"  
     "_pdbx_diffrn_orientation.matrix[3][3]"  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_orientation.matrix[1][3]
   _item_description.description  
;              The [1][3] element of the 3x3 matrix that defines the
               orientation of the reciprocal cell with respect to the
               local right-handed coordinate system. See also
               _pdbx_diffrn_orientation.type.
;

   #
   _item.name            "_pdbx_diffrn_orientation.matrix[1][3]"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_orientation.matrix[1][1]"  
     "_pdbx_diffrn_orientation.matrix[1][2]"  
     "_pdbx_diffrn_orientation.matrix[2][1]"  
     "_pdbx_diffrn_orientation.matrix[2][2]"  
     "_pdbx_diffrn_orientation.matrix[2][3]"  
     "_pdbx_diffrn_orientation.matrix[3][1]"  
     "_pdbx_diffrn_orientation.matrix[3][2]"  
     "_pdbx_diffrn_orientation.matrix[3][3]"  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_orientation.matrix[2][1]
   _item_description.description  
;              The [2][1] element of the 3x3 matrix that defines the
               orientation of the reciprocal cell with respect to the
               local right-handed coordinate system. See also
               _pdbx_diffrn_orientation.type.
;

   #
   _item.name            "_pdbx_diffrn_orientation.matrix[2][1]"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_orientation.matrix[1][1]"  
     "_pdbx_diffrn_orientation.matrix[1][2]"  
     "_pdbx_diffrn_orientation.matrix[1][3]"  
     "_pdbx_diffrn_orientation.matrix[2][2]"  
     "_pdbx_diffrn_orientation.matrix[2][3]"  
     "_pdbx_diffrn_orientation.matrix[3][1]"  
     "_pdbx_diffrn_orientation.matrix[3][2]"  
     "_pdbx_diffrn_orientation.matrix[3][3]"  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_orientation.matrix[2][2]
   _item_description.description  
;              The [2][2] element of the 3x3 matrix that defines the
               orientation of the reciprocal cell with respect to the
               local right-handed coordinate system. See also
               _pdbx_diffrn_orientation.type.
;

   #
   _item.name            "_pdbx_diffrn_orientation.matrix[2][2]"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_orientation.matrix[1][1]"  
     "_pdbx_diffrn_orientation.matrix[1][2]"  
     "_pdbx_diffrn_orientation.matrix[1][3]"  
     "_pdbx_diffrn_orientation.matrix[2][1]"  
     "_pdbx_diffrn_orientation.matrix[2][3]"  
     "_pdbx_diffrn_orientation.matrix[3][1]"  
     "_pdbx_diffrn_orientation.matrix[3][2]"  
     "_pdbx_diffrn_orientation.matrix[3][3]"  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_orientation.matrix[2][3]
   _item_description.description  
;              The [2][3] element of the 3x3 matrix that defines the
               orientation of the reciprocal cell with respect to the
               local right-handed coordinate system. See also
               _pdbx_diffrn_orientation.type.
;

   #
   _item.name            "_pdbx_diffrn_orientation.matrix[2][3]"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_orientation.matrix[1][1]"  
     "_pdbx_diffrn_orientation.matrix[1][2]"  
     "_pdbx_diffrn_orientation.matrix[1][3]"  
     "_pdbx_diffrn_orientation.matrix[2][1]"  
     "_pdbx_diffrn_orientation.matrix[2][2]"  
     "_pdbx_diffrn_orientation.matrix[3][1]"  
     "_pdbx_diffrn_orientation.matrix[3][2]"  
     "_pdbx_diffrn_orientation.matrix[3][3]"  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_orientation.matrix[3][1]
   _item_description.description  
;              The [3][1] element of the 3x3 matrix that defines the
               orientation of the reciprocal cell with respect to the
               local right-handed coordinate system. See also
               _pdbx_diffrn_orientation.type.
;

   #
   _item.name            "_pdbx_diffrn_orientation.matrix[3][1]"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_orientation.matrix[1][1]"  
     "_pdbx_diffrn_orientation.matrix[1][2]"  
     "_pdbx_diffrn_orientation.matrix[1][3]"  
     "_pdbx_diffrn_orientation.matrix[2][1]"  
     "_pdbx_diffrn_orientation.matrix[2][2]"  
     "_pdbx_diffrn_orientation.matrix[2][3]"  
     "_pdbx_diffrn_orientation.matrix[3][2]"  
     "_pdbx_diffrn_orientation.matrix[3][3]"  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_orientation.matrix[3][2]
   _item_description.description  
;              The [3][2] element of the 3x3 matrix that defines the
               orientation of the reciprocal cell with respect to the
               local right-handed coordinate system. See also
               _pdbx_diffrn_orientation.type.
;

   #
   _item.name            "_pdbx_diffrn_orientation.matrix[3][2]"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_orientation.matrix[1][1]"  
     "_pdbx_diffrn_orientation.matrix[1][2]"  
     "_pdbx_diffrn_orientation.matrix[1][3]"  
     "_pdbx_diffrn_orientation.matrix[2][1]"  
     "_pdbx_diffrn_orientation.matrix[2][2]"  
     "_pdbx_diffrn_orientation.matrix[2][3]"  
     "_pdbx_diffrn_orientation.matrix[3][1]"  
     "_pdbx_diffrn_orientation.matrix[3][3]"  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_orientation.matrix[3][3]
   _item_description.description  
;              The [3][3] element of the 3x3 matrix that defines the
               orientation of the reciprocal cell with respect to the
               local right-handed coordinate system. See also
               _pdbx_diffrn_orientation.type.
;

   #
   _item.name            "_pdbx_diffrn_orientation.matrix[3][3]"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_orientation.matrix[1][1]"  
     "_pdbx_diffrn_orientation.matrix[1][2]"  
     "_pdbx_diffrn_orientation.matrix[1][3]"  
     "_pdbx_diffrn_orientation.matrix[2][1]"  
     "_pdbx_diffrn_orientation.matrix[2][2]"  
     "_pdbx_diffrn_orientation.matrix[2][3]"  
     "_pdbx_diffrn_orientation.matrix[3][1]"  
     "_pdbx_diffrn_orientation.matrix[3][2]"  
   #
   _item_sub_category.id  matrix
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_orientation.type
   _item_description.description  
;              A description of the orientation matrix type and how it should
               be applied to define the orientation of the crystal with respect
               to the local right-handed coordinate system.
;

   #
   _item.name            "_pdbx_diffrn_orientation.type"
   _item.category_id     pdbx_diffrn_orientation
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "U matrix"                              "U matrix"  
     "UB matrix"                             "UB matrix"  
     "Real-space unit cell axis directions"  "Laboratory coordinates of the real-space unit cell a ([1][1-3]), b ([2][1-3]) and c ([3][1-3]) axes of the unrotated crystal (at datum position of the spindle axis)"  
   #
save_
#
save_pdbx_diffrn_batch_scan
   _category.description     
;              Data items in the PDBX_DIFFRN_BATCH_SCAN category provide a
               mechanism to associate derived quantities
               (PDBX_DIFFRACTION_BATCH category) with experimental
               information about scans within the DIFFRN_SCAN
               category.
;

   _category.id              pdbx_diffrn_batch_scan
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_batch_scan.batch_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
save_
#
save__pdbx_diffrn_batch_scan.batch_id
   _item_description.description  
;              The value of _pdbx_diffrn_batch_scan.batch_id must
               uniquely identify the association between the derived
               quantities (PDBX_DIFFRN_BATCH category) and
               experimental scan information (DIFFRN_SCAN category).

               This is a pointer into the PDBX_DIFFRN_BATCH category
               (pdbx_diffrn_batch.id item).
;

   #
   _item.name            "_pdbx_diffrn_batch_scan.batch_id"
   _item.category_id     pdbx_diffrn_batch_scan
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_diffrn_batch_scan.scan_id
   _item_description.description  
;              The value of _pdbx_diffrn_batch_scan.scan_id is a
               pointer to diffrn_scan.id in the experimental scan
               information (DIFFRN_SCAN category).
;

   #
   _item.name            "_pdbx_diffrn_batch_scan.scan_id"
   _item.category_id     pdbx_diffrn_batch_scan
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save_pdbx_diffrn_detector_panel_mapping
   _category.description     
;              Data items in the PDBX_DIFFRN_DETECTOR_PANEL_MAPPING category provide
               a mechanism to associate detector panel information with an actual
               detector.
;

   _category.id              pdbx_diffrn_detector_panel_mapping
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_detector_panel_mapping.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
save_
#
save__pdbx_diffrn_detector_panel_mapping.id
   _item_description.description  
;              The value of _pdbx_diffrn_detector_panel_mapping.id must uniquely identify the
               information associated with panels and detectors in the X, Y and Z
               categories.
;

   #
   _item.name            "_pdbx_diffrn_detector_panel_mapping.id"
   _item.category_id     pdbx_diffrn_detector_panel_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_diffrn_detector_panel_mapping.detector_id
   _item_description.description  
;              This data item is a pointer to _diffrn_detector.id in
               the DIFFRN_DETECTOR category.
;

   #
   _item.name            "_pdbx_diffrn_detector_panel_mapping.detector_id"
   _item.category_id     pdbx_diffrn_detector_panel_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_detector_panel_mapping.detector_id"
   _item_linked.parent_name  "_diffrn_detector.id"
   #
save_
#
save__pdbx_diffrn_detector_panel_mapping.array_id
   _item_description.description  
;              This item is a pointer to _array_structure.id in the
               ARRAY_STRUCTURE category.
;

   #
   _item.name            "_pdbx_diffrn_detector_panel_mapping.array_id"
   _item.category_id     pdbx_diffrn_detector_panel_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_detector_panel_mapping.array_id"
   _item_linked.parent_name  "_array_structure.id"
   #
save_
#
save__pdbx_diffrn_detector_panel_mapping.array_section_id
   _item_description.description  
;              This item is a pointer to _array_structure_list_section.id in the
               ARRAY_STRUCTURE_LIST_SECTION category.
;

   #
   _item.name            "_pdbx_diffrn_detector_panel_mapping.array_section_id"
   _item.category_id     pdbx_diffrn_detector_panel_mapping
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_detector_panel_mapping.array_section_id"
   _item_linked.parent_name  "_array_structure_list_section.id"
   #
save_
#
save_diffrn_scan
   _category.description         
;   Data items in the DIFFRN_SCAN  category describe the parameters of one
    or more scans, relating axis positions to frames.
;

   _category.id                  diffrn_scan
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   _category_key.name  "_diffrn_scan.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;   Example 1. derived from a suggestion by R. M. Sweet.

   The vector of each axis is not given here, because it is provided in
   the AXIS category.  By making _diffrn_scan_axis.scan_id and
   _diffrn_scan_axis.axis_id keys of the DIFFRN_SCAN_AXIS category,
   an arbitrary number of scanning and fixed axes can be specified for a
   scan.  In this example, three rotation axes and one translation axis
   at nonzero values are specified, with one axis stepping.  There is no
   reason why more axes could not have been specified to step. Range
   information has been specified, but note that it can be calculated from
   the  number of frames and the increment, so the data item
   _diffrn_scan_axis.angle_range  could be dropped.

   Both the sweep data and the data for a single frame are specified.

   Note that the information on how the axes are stepped is given twice,
   once in terms of the overall averages in the value of
   _diffrn_scan.integration_time and the values for DIFFRN_SCAN_AXIS,
   and precisely for the given frame in the value for
   _diffrn_scan_frame.integration_time  and the values for
   DIFFRN_SCAN_FRAME_AXIS .  If dose-related adjustments are made to
   scan times and nonlinear stepping is done, these values may differ.
   Therefore, in interpreting the data for a particular frame it is
   important to use the frame-specific data.

   There are three date/times in this set: *.date_start and
   *. date_end_estimated, both of which are mandatory, because the former
   is data which can be logged at the start of collection and the latter
   is data that can be estimated at the same time, and *.date_end which
   can only be logged exactly if the data collection completes normally.
;

   _category_examples.case    
;
      _diffrn_scan.id                    1
      _diffrn_scan.date_start          '2001-11-18T03:26:42'
      _diffrn_scan.date_end_estimated  '2001-11-18T03:36:45'
      _diffrn_scan.date_end            '2001-11-18T03:36:45'
      _diffrn_scan.integration_time     3.0
      _diffrn_scan.frame_id_start       mad_L2_000
      _diffrn_scan.frame_id_end         mad_L2_200
      _diffrn_scan.frames               201

     loop_
      _diffrn_scan_axis.scan_id
      _diffrn_scan_axis.axis_id
      _diffrn_scan_axis.angle_start
      _diffrn_scan_axis.angle_range
      _diffrn_scan_axis.angle_increment
      _diffrn_scan_axis.displacement_start
      _diffrn_scan_axis.displacement_range
      _diffrn_scan_axis.displacement_increment

       1 omega 200.0 20.0 0.1 . . .
       1 kappa -40.0  0.0 0.0 . . .
       1 phi   127.5  0.0 0.0 . . .
       1 tranz  . . .   2.3 0.0 0.0

      _diffrn_scan_frame.scan_id                    1
      _diffrn_scan_frame.date                '2001-11-18T03:27:33'
      _diffrn_scan_frame.integration_time     3.0
      _diffrn_scan_frame.frame_id             mad_L2_018
      _diffrn_scan_frame.frame_number         18

     loop_
      _diffrn_scan_frame_axis.frame_id
      _diffrn_scan_frame_axis.axis_id
      _diffrn_scan_frame_axis.angle
      _diffrn_scan_frame_axis.angle_increment
      _diffrn_scan_frame_axis.displacement
      _diffrn_scan_frame_axis.displacement_increment

       mad_L2_018 omega 201.8  0.1 . .
       mad_L2_018 kappa -40.0  0.0 . .
       mad_L2_018 phi   127.5  0.0 . .
       mad_L2_018 tranz  .     .  2.3 0.0
;

   #
save_
#
save__diffrn_scan.id
   _item_description.description  
;             The value of _diffrn_scan.id  uniquely identifies each
              scan.  The identifier is used to tie together all the
              information about the scan.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_diffrn_scan.id"             diffrn_scan        yes  
     "_diffrn_scan_axis.scan_id"   diffrn_scan_axis   yes  
     "_diffrn_scan_frame.scan_id"  diffrn_scan_frame  yes  
   #
   _item_type.code  code
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_diffrn_scan_axis.scan_id"   "_diffrn_scan.id"  
     "_diffrn_scan_axis.scan_id"   "_diffrn_scan.id"  
     "_diffrn_scan_frame.scan_id"  "_diffrn_scan.id"  
   #
save_
#
save__diffrn_scan.date_end
   _item_description.description  
;             The date and time of the end of the scan.  Note that this
              may be an estimate generated during the scan, before the
              precise time of the end of the scan is known, in which
              case _diffrn_scan.date_end_estimated  should be used instead.
;

   #
   _item.name            "_diffrn_scan.date_end"
   _item.category_id     diffrn_scan
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__diffrn_scan.date_end_estimated
   _item_description.description  
;             The estimated date and time of the end of the scan.  Note
              that this may be generated at the start or during the scan,
              before the precise time of the end of the scan is known.
;

   #
   _item.name            "_diffrn_scan.date_end_estimated"
   _item.category_id     diffrn_scan
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__diffrn_scan.date_start
   _item_description.description  "             The date and time of the start of the scan."
   #
   _item.name            "_diffrn_scan.date_start"
   _item.category_id     diffrn_scan
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__diffrn_scan.integration_time
   _item_description.description  
;             Approximate average time in seconds to integrate each
              step of the scan.  The precise time for integration
              of each particular step must be provided in
              _diffrn_scan_frame.integration_time, even
              if all steps have the same integration time.
;

   #
   _item.name            "_diffrn_scan.integration_time"
   _item.category_id     diffrn_scan
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__diffrn_scan.frame_id_start
   _item_description.description  
;             The value of this data item is the identifier of the
              first frame in the scan.

              This item is a pointer to _diffrn_data_frame.id  in the
              DIFFRN_DATA_FRAME  category.
;

   #
   _item.name            "_diffrn_scan.frame_id_start"
   _item.category_id     diffrn_scan
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_scan.frame_id_end
   _item_description.description  
;             The value of this data item is the identifier of the
              last frame in the scan.

              This item is a pointer to _diffrn_data_frame.id  in the
              DIFFRN_DATA_FRAME  category.
;

   #
   _item.name            "_diffrn_scan.frame_id_end"
   _item.category_id     diffrn_scan
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_scan.frames
   _item_description.description  
;             The value of this data item is the number of frames in
              the scan.
;

   #
   _item.name            "_diffrn_scan.frames"
   _item.category_id     diffrn_scan
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
save_
#
save__diffrn_scan.time_period
   _item_description.description  
;             Approximate average time in seconds between the start
              of each step of the scan.  The precise start-to-start
              time increment of each particular step may be provided in
              _diffrn_scan_frame.time_period.
;

   #
   _item.name            "_diffrn_scan.time_period"
   _item.category_id     diffrn_scan
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__diffrn_scan.time_rstrt_incr
   _item_description.description  
;             Approximate average time in seconds between the end
              of integration of each step of the scan and the start
              of integration of the next step.

              In general, this will agree with
              _diffrn_scan_frame.time_rstrt_incr .  The
              sum of the values of _diffrn_scan_frame.integration_time
              and  _diffrn_scan_frame.time_rstrt_incr  is the
              time from the start of integration of one frame and the start of
              integration for the next frame and should equal the value of
              _diffrn_scan_frame.time_period  for this
              frame.   If the individual frame values vary, then the value of
              _diffrn_scan.time_rstrt_incr  will be
              representative of the ensemble of values of
              _diffrn_scan_frame.time_rstrt_incr  (e.g.
              the mean).
;

   #
   _item.name            "_diffrn_scan.time_rstrt_incr"
   _item.category_id     diffrn_scan
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save_diffrn_scan_axis
   _category.description         
;   Data items in the DIFFRN_SCAN_AXIS  category describe the settings of
    axes for particular scans.  Unspecified axes are assumed to be at
    their zero points.
;

   _category.id                  diffrn_scan_axis
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_diffrn_scan_axis.scan_id"  
     "_diffrn_scan_axis.axis_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
save_
#
save__diffrn_scan_axis.scan_id
   _item_description.description  
;             The value of this data item is the identifier of the
              scan for which axis settings are being specified.

              Multiple axes may be specified for the same value of
              _diffrn_scan.id.

              This item is a pointer to _diffrn_scan.id  in the
              DIFFRN_SCAN  category.
;

   #
   _item.name            "_diffrn_scan_axis.scan_id"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_scan_axis.axis_id
   _item_description.description  
;             The value of this data item is the identifier of one of
              the axes for the scan for which settings are being specified.

              Multiple axes may be specified for the same value of
              _diffrn_scan.id.

              This item is a pointer to _axis.id  in the
              AXIS category.
;

   #
   _item.name            "_diffrn_scan_axis.axis_id"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_scan_axis.angle_start
   _item_description.description  "             The starting position for the specified axis in degrees."
   #
   _item.name            "_diffrn_scan_axis.angle_start"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_scan_axis.angle_range
   _item_description.description  
;             The range from the starting position for the specified axis
              in degrees.
;

   #
   _item.name            "_diffrn_scan_axis.angle_range"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_scan_axis.angle_increment
   _item_description.description  
;             The increment for each step for the specified axis
              in degrees.  In general, this will agree with
              _diffrn_scan_frame_axis.angle_increment . The
              sum of the values of _diffrn_scan_frame_axis.angle  and
              _diffrn_scan_frame_axis.angle_increment  is the
              angular setting of the axis at the end of the integration
              time for a given frame.  If the individual frame values
              vary, then the value of
              _diffrn_scan_axis.angle_increment  will be
              representative
              of the ensemble of values of
              _diffrn_scan_frame_axis.angle_increment  (e.g.
              the mean).
;

   #
   _item.name            "_diffrn_scan_axis.angle_increment"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_scan_axis.angle_rstrt_incr
   _item_description.description  
;             The increment after each step for the specified axis
              in degrees.  In general, this will agree with
              _diffrn_scan_frame_axis.angle_rstrt_incr .  The
              sum of the values of _diffrn_scan_frame_axis.angle,
              _diffrn_scan_frame_axis.angle_increment
              and  _diffrn_scan_frame_axis.angle_rstrt_incr  is the
              angular setting of the axis at the start of the integration
              time for the next frame relative to a given frame and
              should equal _diffrn_scan_frame_axis.angle  for this
              next frame.   If the individual frame values
              vary, then the value of
              _diffrn_scan_axis.angle_rstrt_incr  will be
              representative
              of the ensemble of values of
              _diffrn_scan_frame_axis.angle_rstrt_incr  (e.g.
              the mean).
;

   #
   _item.name            "_diffrn_scan_axis.angle_rstrt_incr"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_scan_axis.displacement_start
   _item_description.description  "             The starting position for the specified axis in millimetres."
   #
   _item.name            "_diffrn_scan_axis.displacement_start"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__diffrn_scan_axis.displacement_range
   _item_description.description  
;             The range from the starting position for the specified axis
              in millimetres.
;

   #
   _item.name            "_diffrn_scan_axis.displacement_range"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__diffrn_scan_axis.displacement_increment
   _item_description.description  
;             The increment for each step for the specified axis
              in millimetres.  In general, this will agree with
              _diffrn_scan_frame_axis.displacement_increment.
              The sum of the values of
              _diffrn_scan_frame_axis.displacement  and
              _diffrn_scan_frame_axis.displacement_increment  is the
              angular setting of the axis at the end of the integration
              time for a given frame.  If the individual frame values
              vary, then the value of
               _diffrn_scan_axis.displacement_increment  will be
              representative of the ensemble of values of
               _diffrn_scan_frame_axis.displacement_increment  (e.g.
               the mean).
;

   #
   _item.name            "_diffrn_scan_axis.displacement_increment"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__diffrn_scan_axis.displacement_rstrt_incr
   _item_description.description  
;             The increment for each step for the specified axis
              in millimetres.  In general, this will agree with
              _diffrn_scan_frame_axis.displacement_rstrt_incr.
              The sum of the values of
              _diffrn_scan_frame_axis.displacement,
              _diffrn_scan_frame_axis.displacement_increment  and
              _diffrn_scan_frame_axis.displacement_rstrt_incr  is the
              angular setting of the axis at the start of the integration
              time for the next frame relative to a given frame and
              should equal _diffrn_scan_frame_axis.displacement
              for this next frame.  If the individual frame values
              vary, then the value of
              _diffrn_scan_axis.displacement_rstrt_incr  will be
              representative of the ensemble of values of
               _diffrn_scan_frame_axis.displacement_rstrt_incr  (e.g.
               the mean).
;

   #
   _item.name            "_diffrn_scan_axis.displacement_rstrt_incr"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__diffrn_scan_axis.reference_angle
   _item_description.description  
;             The setting of the specified axis in degrees
              against which measurements of the reference beam centre
              and reference detector distance should be made.

              In general, this will agree with
              _diffrn_scan_frame_axis.reference_angle.

              If the individual frame values vary, then the value of
              _diffrn_scan_axis.reference_angle  will be
              representative of the ensemble of values of
              _diffrn_scan_frame_axis.reference_angle  (e.g.
              the mean).

              If not specified, the value defaults to zero.
;

   #
   _item.name            "_diffrn_scan_axis.reference_angle"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  implicit
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_scan_axis.reference_displacement
   _item_description.description  
;             The setting of the specified axis in millimetres
              against which measurements of the reference beam centre
              and reference detector distance should be made.

              In general, this will agree with
              _diffrn_scan_frame_axis.reference_displacement.

              If the individual frame values vary, then the value of
              _diffrn_scan_axis.reference_displacement  will be
              representative of the ensemble of values of
              _diffrn_scan_frame_axis.reference_displacement  (e.g.
              the mean).
;

   #
   _item.name            "_diffrn_scan_axis.reference_displacement"
   _item.category_id     diffrn_scan_axis
   _item.mandatory_code  implicit
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save_diffrn_scan_collection
   _category.description         
;   Data items in the DIFFRN_SCAN_COLLECTION  category describe
    the collection strategy for each scan.

    This category is a preliminary version being developed as
    synchrotron and XFEL collection strategies evolve.
;

   _category.id                  diffrn_scan_collection
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   _category_key.name  "_diffrn_scan_collection.scan_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
        Example 1 - Describing a multi-wedge raster scan.
;

   _category_examples.case    
;
        loop_
        _diffrn_scan_collection.scan_id
        _diffrn_scan_collection.details
        multi_wedge
    ;   scan 20 micrometre beam in 100 micrometre steps on 31
        by 46 alternating raster of 20 degree wedges
    ;
;

   #
save_
#
save__diffrn_scan_collection.details
   _item_description.description  
;             The value of _diffrn_scan_collection.details  should give a
              description of special aspects of each collection strategy.
;

   #
   _item.name            "_diffrn_scan_collection.details"
   _item.category_id     diffrn_scan_collection
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__diffrn_scan_collection.scan_id
   _item_description.description  
;             The value of _diffrn_scan_collection.scan_id  identifies the scan
              containing this frame.

              This item is a pointer to _diffrn_scan.id  in the
              DIFFRN_SCAN  category.

              In the case of a single-scan dataset, the value is implicit.
;

   #
   _item.name            "_diffrn_scan_collection.scan_id"
   _item.category_id     diffrn_scan_collection
   _item.mandatory_code  implicit
   #
   _item_type.code  code
   #
save_
#
save__diffrn_scan_collection.type
   _item_description.description  
;             The value of _diffrn_scan_collection.type  identifies
              the strategy used in this scan, e.g. `rotation', 'raster',
              'vector', 'still', etc.

              The default is 'rotation'.
;

   #
   _item.name            "_diffrn_scan_collection.type"
   _item.category_id     diffrn_scan_collection
   _item.mandatory_code  implicit
   #
   _item_default.value  rotation
   #
   _item_type.code  text
   #
save_
#
save__diffrn_scan_collection.translation_width
   _item_description.description  
;             The value of _diffrn_scan_collection.translation_width
              gives the average single step translation in micrometres
              in collection strategies for which this information is
               appropriate, e.g. 'vector'.
;

   #
   _item.name            "_diffrn_scan_collection.translation_width"
   _item.category_id     diffrn_scan_collection
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  micrometres
   #
save_
#
save_diffrn_scan_frame
   _category.description         
;   Data items in the DIFFRN_SCAN_FRAME  category describe
    the relationships of particular frames to scans.
;

   _category.id                  diffrn_scan_frame
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_diffrn_scan_frame.scan_id"  
     "_diffrn_scan_frame.frame_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
save_
#
save__diffrn_scan_frame.date
   _item_description.description  "             The date and time of the start of the frame being scanned."
   #
   _item.name            "_diffrn_scan_frame.date"
   _item.category_id     diffrn_scan_frame
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__diffrn_scan_frame.frame_id
   _item_description.description  
;             The value of this data item is the identifier of the
              frame being examined.

              This item is a pointer to _diffrn_data_frame.id  in the
              DIFFRN_DATA_FRAME  category.
;

   #
   _item.name            "_diffrn_scan_frame.frame_id"
   _item.category_id     diffrn_scan_frame
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_scan_frame.frame_number
   _item_description.description  
;             The value of this data item is the number of the frame
              within the scan, starting with 1.  It is not necessarily
              the same as the value of _diffrn_scan_frame.frame_id,
              but it may be.
;

   #
   _item.name            "_diffrn_scan_frame.frame_number"
   _item.category_id     diffrn_scan_frame
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
save_
#
save__diffrn_scan_frame.integration_time
   _item_description.description  
;             The time in seconds to integrate this step of the scan.
              This should be the precise time of integration of each
              particular frame.  The value of this data item should
              be given explicitly for each frame and not inferred
              from the value of _diffrn_scan.integration_time.
;

   #
   _item.name            "_diffrn_scan_frame.integration_time"
   _item.category_id     diffrn_scan_frame
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__diffrn_scan_frame.polarizn_Stokes_I
   _item_description.description  
;             The quantity Ip+In+Inp, where Ip is the intensity (amplitude
              squared) of the electric vector in the plane of polarization,
              In is the intensity (amplitude squared) of the electric vector
              in the plane of the normal to the plane of polarization,
              and Inp is the intensity (amplitude squared) of the
              non-polarized (incoherent) electric vector.

              This is an average or other representative sample of the
              frame.

              This is the first of the Stokes polarization parameters,
              I, Q, U, V [also known as I, M, C, S; see Berry et al. (1977)].

              If the absolute intensity is not known, the value 1.0
              is assumed for I, and all four Stokes parameters are
              dimensionless.  When the absolute intensity is known,
              all four Stokes parameters are in units of watts per
              square metre.

              Note that, if the polarized intensity Ip+In is required,
              (Ip+In)^2^ is the sum of Q^2^+U^2^+V^2^.

              Reference:
              Berry, H. H., Gabrielse, G. & Livingston, A. E. (1977).
              'Measurement of the Stokes parameters of light',
              Appl. Optics, 16:12, 3200--3205.
;

   #
   _item.name            "_diffrn_scan_frame.polarizn_Stokes_I"
   _item.category_id     diffrn_scan_frame
   _item.mandatory_code  implicit
   #
   _item_default.value  1.0
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__diffrn_scan_frame.scan_id
   _item_description.description  
;             The value of _diffrn_scan_frame.scan_id  identifies the scan
              containing this frame.

              This item is a pointer to _diffrn_scan.id  in the
              DIFFRN_SCAN  category.
;

   #
   _item.name            "_diffrn_scan_frame.scan_id"
   _item.category_id     diffrn_scan_frame
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_scan_frame.time_period
   _item_description.description  
;             The time in seconds between the start of this frame and the
              start of the next frame, if any.  If there is no next frame,
              a null value should be given.
;

   #
   _item.name            "_diffrn_scan_frame.time_period"
   _item.category_id     diffrn_scan_frame
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save__diffrn_scan_frame.time_rstrt_incr
   _item_description.description  
;             The time in seconds between the end of integration of this step of the scan
              and the start of integration of the next step.

              The sum of the values of _diffrn_scan_frame.integration_time
              and  _diffrn_scan_frame.time_rstrt_incr  is the
              time from the start of integration of one frame and the start of
              integration for the next frame and should equal the value of
              _diffrn_scan_frame.time_period  for this
              frame.   The value of _diffrn_scan.time_rstrt_incr  will be
              representative of the ensemble of values of
              _diffrn_scan_frame.time_rstrt_incr  (e.g.
              the mean).

              If there is no next frame, a null value should be given.
;

   #
   _item.name            "_diffrn_scan_frame.time_rstrt_incr"
   _item.category_id     diffrn_scan_frame
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save_diffrn_scan_frame_axis
   _category.description         
;   Data items in the DIFFRN_SCAN_FRAME_AXIS  category describe the
    settings of axes for particular frames.  Unspecified axes are
    assumed to be at their zero points.  If, for any given frame,
    nonzero values apply for any of the data items in this category,
    those values should be given explicitly in this category and not
    simply inferred from values in DIFFRN_SCAN_AXIS.
;

   _category.id                  diffrn_scan_frame_axis
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_diffrn_scan_frame_axis.frame_id"  
     "_diffrn_scan_frame_axis.axis_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
save_
#
save__diffrn_scan_frame_axis.axis_id
   _item_description.description  
;             The value of this data item is the identifier of one of
              the axes for the frame for which settings are being specified.

              Multiple axes may be specified for the same value of
              _diffrn_scan_frame.frame_id.

              This item is a pointer to _axis.id  in the
              AXIS  category.
;

   #
   _item.name            "_diffrn_scan_frame_axis.axis_id"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_scan_frame_axis.angle
   _item_description.description  
;             The setting of the specified axis in degrees for this frame.
              This is the setting at the start of the integration time.
;

   #
   _item.name            "_diffrn_scan_frame_axis.angle"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_scan_frame_axis.angle_increment
   _item_description.description  
;             The increment for this frame for the angular setting of
              the specified axis in degrees.  The sum of the values
              of _diffrn_scan_frame_axis.angle  and
              _diffrn_scan_frame_axis.angle_increment  is the
              angular setting of the axis at the end of the integration
              time for this frame.
;

   #
   _item.name            "_diffrn_scan_frame_axis.angle_increment"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_scan_frame_axis.angle_rstrt_incr
   _item_description.description  
;             The increment after this frame for the angular setting of
              the specified axis in degrees.  The sum of the values
              of _diffrn_scan_frame_axis.angle,
              _diffrn_scan_frame_axis.angle_increment  and
              _diffrn_scan_frame_axis.angle_rstrt_incr  is the
              angular setting of the axis at the start of the integration
              time for the next frame and should equal
              _diffrn_scan_frame_axis.angle  for this next frame.
;

   #
   _item.name            "_diffrn_scan_frame_axis.angle_rstrt_incr"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_scan_frame_axis.displacement
   _item_description.description  
;             The setting of the specified axis in millimetres for this
              frame.  This is the setting at the start of the integration
              time.
;

   #
   _item.name            "_diffrn_scan_frame_axis.displacement"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__diffrn_scan_frame_axis.displacement_increment
   _item_description.description  
;             The increment for this frame for the displacement setting of
              the specified axis in millimetres.  The sum of the values
              of _diffrn_scan_frame_axis.displacement  and
              _diffrn_scan_frame_axis.displacement_increment  is the
              angular setting of the axis at the end of the integration
              time for this frame.
;

   #
   _item.name            "_diffrn_scan_frame_axis.displacement_increment"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__diffrn_scan_frame_axis.displacement_rstrt_incr
   _item_description.description  
;             The increment for this frame for the displacement setting of
              the specified axis in millimetres.  The sum of the values
              of _diffrn_scan_frame_axis.displacement,
              _diffrn_scan_frame_axis.displacement_increment  and
              _diffrn_scan_frame_axis.displacement_rstrt_incr  is the
              angular setting of the axis at the start of the integration
              time for the next frame and should equal
              _diffrn_scan_frame_axis.displacement  for this next frame.
;

   #
   _item.name            "_diffrn_scan_frame_axis.displacement_rstrt_incr"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__diffrn_scan_frame_axis.frame_id
   _item_description.description  
;             The value of this data item is the identifier of the
              frame for which axis settings are being specified.

              Multiple axes may be specified for the same value of
              _diffrn_scan_frame.frame_id.

              This item is a pointer to _diffrn_data_frame.id  in the
              DIFFRN_DATA_FRAME  category.
;

   #
   _item.name            "_diffrn_scan_frame_axis.frame_id"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_scan_frame_axis.reference_angle
   _item_description.description  
;             The setting of the specified axis in degrees
              against which measurements of the reference beam centre
              and reference detector distance should be made.

              This is normally the same for all frames, but the
              option is provided here of making changes when
              needed.

              If not provided, it is assumed to be zero.
;

   #
   _item.name            "_diffrn_scan_frame_axis.reference_angle"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  implicit
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__diffrn_scan_frame_axis.reference_displacement
   _item_description.description  
;             The setting of the specified axis in millimetres for this
              frame against which measurements of the reference beam centre
              and reference detector distance should be made.

              This is normally the same for all frames, but the
              option is provided here of making changes when
              needed.

              If not provided, it is assumed to be equal to
              _diffrn_scan_frame_axis.displacement.
;

   #
   _item.name            "_diffrn_scan_frame_axis.reference_displacement"
   _item.category_id     diffrn_scan_frame_axis
   _item.mandatory_code  implicit
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__diffrn_detector.id
   _item_description.description  
;             The value of _diffrn_detector.id  must uniquely identify
              each detector used to collect each diffraction data set.

              If the value of _diffrn_detector.id  is not given, it is
              implicitly equal to the value of
              _diffrn_detector.diffrn_id.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_diffrn_detector.id"                diffrn_detector       implicit  
     "_diffrn_detector_axis.detector_id"  diffrn_detector_axis  yes       
   #
   _item_linked.child_name   "_diffrn_detector_axis.detector_id"
   _item_linked.parent_name  "_diffrn_detector.id"
   #
   _item_type.code  code
   #
   _item_default.value  1
   #
save_
#
save__diffrn_detector.number_of_axes
   _item_description.description  
;             The value of _diffrn_detector.number_of_axes  gives the
              number of axes of the positioner for the detector identified
              by _diffrn_detector.id.

              The word 'positioner' is a general term used in
              instrumentation design for devices that are used to change
              the positions of portions of apparatus by linear
              translation, rotation or combinations of such motions.

              Axes which are used to provide a coordinate system for the
              face of an area detector should not be counted for this
              data item.

              The description of each axis should be provided by entries
              in DIFFRN_DETECTOR_AXIS.
;

   #
   _item.name            "_diffrn_detector.number_of_axes"
   _item.category_id     diffrn_detector
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  1  
     1  1  
   #
   _item_type.code  int
   #
save_
#
save_array_intensities
   _category.description         
;   Data items in the ARRAY_INTENSITIES  category record the
    information required to recover the intensity data from
    the set of data values stored in the ARRAY_DATA  category.

    The detector may have a complex relationship
    between the raw intensity values and the number of
    incident photons.  In most cases, the number stored
    in the final array will have a simple linear relationship
    to the actual number of incident photons, given by
    _array_intensities.gain.  If raw, uncorrected values
    are presented (e.g. for calibration experiments), the
    value of _array_intensities.linearity  will be 'raw'
    and _array_intensities.gain will not be used.
;

   _category.id                  array_intensities
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_array_intensities.array_id"  
     "_array_intensities.binary_id"  
   #
   loop_
   _category_group.id
     inclusive_group   
     array_data_group  
   #
   _category_examples.detail  
;
        Example 1
;

   _category_examples.case    
;
        loop_
        _array_intensities.array_id
        _array_intensities.linearity
        _array_intensities.gain
        _array_intensities.overload
        _array_intensities.undefined_value
        _array_intensities.pixel_fast_bin_size
        _array_intensities.pixel_slow_bin_size
        _array_intensities.pixel_binning_method
        image_1   linear  1.2    655535   0   2   2    hardware
;

   #
save_
#
save__array_intensities.array_id
   _item_description.description  
;             This item is a pointer to _array_structure.id  in the
              ARRAY_STRUCTURE  category.
;

   #
   _item.name            "_array_intensities.array_id"
   _item.category_id     array_intensities
   _item.mandatory_code  implicit
   #
   _item_type.code  code
   #
save_
#
save__array_intensities.binary_id
   _item_description.description  
;             This item is a pointer to _array_data.binary_id  in the
              ARRAY_DATA  category.
;

   #
   _item.name            "_array_intensities.binary_id"
   _item.category_id     array_intensities
   _item.mandatory_code  implicit
   #
   _item_type.code  int
   #
save_
#
save__array_intensities.details
   _item_description.description  
;             A description of special aspects of the calculation of array
              intensities.
;

   #
   _item.name            "_array_intensities.details"
   _item.category_id     array_intensities
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Gain_setting: low gain (vrf = -0.300)"
   #
save_
#
save__array_intensities.gain
   _item_description.description  
;             Detector 'gain'. The factor by which linearized
              intensity count values should be divided to produce
              true photon counts.
;

   #
   _item.name            "_array_intensities.gain"
   _item.category_id     array_intensities
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_units.code  counts_per_photon
   #
   _item_related.related_name   "_array_intensities.gain_esd"
   _item_related.function_code  associated_value
   #
save_
#
save__array_intensities.gain_esd
   _item_description.description  
;             The standard uncertainty (estimated standard deviation, e.s.d.)
              of detector 'gain'.
;

   #
   _item.name            "_array_intensities.gain_esd"
   _item.category_id     array_intensities
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_units.code  counts_per_photon
   #
   _item_related.related_name   "_array_intensities.gain"
   _item_related.function_code  associated_esd
   #
save_
#
save__array_intensities.linearity
   _item_description.description  
;             The intensity linearity scaling method used to convert
              from the raw intensity to the stored element value:

             'linear' is linear.

             'offset'  means that the value defined by
             _array_intensities.offset  should be added to each
             element value.

             'scaling' means that the value defined by
             _array_intensities.scaling  should be multiplied with each
             element value.

             'scaling_offset' is the combination of the two previous cases,
             with the scale factor applied before the offset value.

             'sqrt_scaled' means that the square root of raw
             intensities multiplied by _array_intensities.scaling  is
             calculated and stored, perhaps rounded to the nearest
             integer. Thus, linearization involves dividing the stored
             values by _array_intensities.scaling  and squaring the
             result.

             'logarithmic_scaled' means that the logarithm base 10 of
             raw intensities multiplied by _array_intensities.scaling
             is calculated and stored, perhaps rounded to the nearest
             integer. Thus, linearization involves dividing the stored
             values by _array_intensities.scaling  and calculating 10
             to the power of this number.

             'raw' means that the data are a set of raw values straight
             from the detector.
;

   #
   _item.name            "_array_intensities.linearity"
   _item.category_id     array_intensities
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     linear              .  
     offset              
;            The value defined by  _array_intensities.offset  should
             be added to each element value.
;
  
     scaling             
;            The value defined by _array_intensities.scaling  should be
             multiplied with each element value.
;
  
     scaling_offset      
;            The combination of the scaling and offset
             with the scale factor applied before the offset value.
;
  
     sqrt_scaled         
;            The square root of raw intensities multiplied by
             _array_intensities.scaling  is calculated and stored,
             perhaps rounded to the nearest integer. Thus,
             linearization involves dividing the stored
             values by _array_intensities.scaling  and squaring the
             result.
;
  
     logarithmic_scaled  
;            The logarithm base 10 of raw intensities multiplied by
             _array_intensities.scaling   is calculated and stored,
             perhaps rounded to the nearest integer. Thus,
             linearization involves dividing the stored values by
             _array_intensities.scaling  and calculating 10 to the
             power of this number.
;
  
     raw                 
;            The array consists of raw values to which no corrections have
             been applied.  While the handling of the data is similar to
             that given for 'linear' data with no offset, the meaning of
             the data differs in that the number of incident photons is
             not necessarily linearly related to the number of counts
             reported.  This value is intended for use either in
             calibration experiments or to allow for handling more
             complex data-fitting algorithms than are allowed for by
             this data item.
;
  
   #
save_
#
save__array_intensities.offset
   _item_description.description  
;             Offset value to add to array element values in the manner
              described by the item _array_intensities.linearity.
;

   #
   _item.name            "_array_intensities.offset"
   _item.category_id     array_intensities
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__array_intensities.overload
   _item_description.description  
;             The saturation intensity level for this data array, i.e. the
              value above which correct intensities may not be recorded.

              The valid pixel values are those less than
              _array_intensities.overload  and greater than or equal to
              _array_intensities.underload
;

   #
   _item.name            "_array_intensities.overload"
   _item.category_id     array_intensities
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  counts
   #
save_
#
save__array_intensities.pixel_fast_bin_size
   _item_description.description  
;             The value of _array_intensities.pixel_fast_bin_size  specifies
              the number of pixels that compose one element in the direction
              of the most rapidly varying array dimension.

              Typical values are 1, 2, 4 or 8.  When there is 1 pixel per
              array element in both directions, the value given for
              _array_intensities.pixel_binning_method  normally should be
              'none'.

              It is specified as a float to allow for binning algorithms that
              create array elements that are not integer multiples of the
              detector pixel size.
;

   #
   _item.name            "_array_intensities.pixel_fast_bin_size"
   _item.category_id     array_intensities
   _item.mandatory_code  implicit
   #
   _item_type.code  float
   #
   _item_default.value  1.
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_units.code  pixels_per_element
   #
save_
#
save__array_intensities.pixel_slow_bin_size
   _item_description.description  
;             The value of _array_intensities.pixel_slow_bin_size  specifies
              the number of pixels that compose one element in the direction
              of the second most rapidly varying array dimension.

              Typical values are 1, 2, 4 or 8.  When there is 1 pixel per
              array element in both directions, the value given for
              _array_intensities.pixel_binning_method  normally should be
              'none'.

              It is specified as a float to allow for binning algorithms that
              create array elements that are not integer multiples of the
              detector pixel size.
;

   #
   _item.name            "_array_intensities.pixel_slow_bin_size"
   _item.category_id     array_intensities
   _item.mandatory_code  implicit
   #
   _item_type.code  float
   #
   _item_default.value  1.
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
   _item_units.code  pixels_per_element
   #
save_
#
save__array_intensities.pixel_binning_method
   _item_description.description  
;             The value of _array_intensities.pixel_binning_method  specifies
              the method used to derive array elements from multiple pixels.
;

   #
   _item.name            "_array_intensities.pixel_binning_method"
   _item.category_id     array_intensities
   _item.mandatory_code  implicit
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     hardware     
;              The element intensities were derived from the raw data of one
               or more pixels by use of hardware in the detector, e.g. by use
               of shift registers in a CCD to combine pixels into super-pixels.
;
  
     software     
;              The element intensities were derived from the raw data of more
               than one pixel by use of software.
;
  
     combined     
;              The element intensities were derived from the raw data of more
               than one pixel by use of both hardware and software, as when
               hardware binning is used in one direction and software in the
               other.
;
  
     none         
;              In both directions, the data have not been binned.  The
               number of pixels is equal to the number of elements.

               When the value of _array_intensities.pixel_binning_method  is
               'none' the values of _array_intensities.pixel_fast_bin_size
               and _array_intensities.pixel_slow_bin_size  both must be 1.
;
  
     unspecified  "              The method used to derive element intensities is not specified."  
   #
   _item_default.value  unspecified
   #
save_
#
save__array_intensities.scaling
   _item_description.description  
;             Multiplicative scaling value to be applied to array data
              in the manner described by the item
              _array_intensities.linearity.
;

   #
   _item.name            "_array_intensities.scaling"
   _item.category_id     array_intensities
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__array_intensities.undefined_value
   _item_description.description  
;             A value to be substituted for undefined values in
              the data array.
;

   #
   _item.name            "_array_intensities.undefined_value"
   _item.category_id     array_intensities
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__array_intensities.underload
   _item_description.description  
;             The lowest value at which pixels for this detector are
              measured.

              The valid pixel values are those less than
              _array_intensities.overload  and greater than or equal to
              _array_intensities.underload
;

   #
   _item.name            "_array_intensities.underload"
   _item.category_id     array_intensities
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  counts
   #
save_
#
save_array_structure
   _category.description         
;   Data items in the ARRAY_STRUCTURE  category record the organization and
    encoding of array data that may be stored in the ARRAY_DATA  category.
;

   _category.id                  array_structure
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   _category_key.name  "_array_structure.id"
   #
   loop_
   _category_group.id
     inclusive_group   
     array_data_group  
   #
   _category_examples.detail  "   Example 1."
   _category_examples.case    
;
     loop_
    _array_structure.id
    _array_structure.encoding_type
    _array_structure.compression_type
    _array_structure.byte_order
     image_1       "unsigned 16-bit integer"  none  little_endian
;

   #
save_
#
save__array_structure.byte_order
   _item_description.description  
;             The order of bytes for integer values which require more
              than 1 byte.

              (IBM-PCs and compatibles, and DEC VAXs use low-byte-first
              ordered integers, whereas Hewlett Packard 700
              series, Sun-4 and Silicon Graphics use high-byte-first
              ordered integers.  DEC Alphas can produce/use either
              depending on a compiler switch.)
;

   #
   _item.name            "_array_structure.byte_order"
   _item.category_id     array_structure
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     big_endian     
;       The first byte in the byte stream of the bytes which make up an
        integer value is the most significant byte of an integer.
;
  
     little_endian  
;       The last byte in the byte stream of the bytes which make up an
        integer value is the most significant byte of an integer.
;
  
   #
save_
#
save__array_structure.compression_type
   _item_description.description  
;             Type of data-compression method used to compress the array
              data.
;

   #
   _item.name            "_array_structure.compression_type"
   _item.category_id     array_structure
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  none
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     byte_offset    
;       Using the 'byte_offset' compression scheme as per A. Hammersley
        and the CBFlib manual, section 3.3.3
;
  
     canonical      
;       Using the 'canonical' compression scheme (International Tables
        for Crystallography Volume G, Section 5.6.3.1) and CBFlib
        manual section 3.3.1
;
  
     nibble_offset  
;       Using the 'nibble_offset' compression scheme as per H. Bernstein
        and the CBFlib manual, section 3.3.4
;
  
     none           
;       Data are stored in normal format as defined by
        _array_structure.encoding_type  and
        _array_structure.byte_order.
;
  
     packed         
;       Using the 'packed' compression scheme, a CCP4-style packing
        as per J. P. Abrahams pack_c.c and CBFlib manual, section 3.3.2.
;
  
     packed_v2      
;       Using the 'packed' compression scheme, version 2, as per
        J. P. Abrahams pack_c.c and CBFlib manual, section 3.3.2.
;
  
   #
save_
#
save__array_structure.compression_type_flag
   _item_description.description  
;             Flags modifying the type of data-compression method used to
              compress the arraydata.
;

   #
   _item.name            "_array_structure.compression_type_flag"
   _item.category_id     array_structure
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     uncorrelated_sections  
;       When applying packed or packed_v2 compression on an array with
        uncorrelated sections, do not average in points from the prior
        section.
;
  
     flat                   
;       When applying packed or packed_v2 compression on an array that
        treats the entire image as a single line set the maximum number
        of bits for an offset to 65 bits.

        The flag is included for compatibility with software prior to
        CBFlib_0.7.7, and should not be used for new data sets.
;
  
   #
save_
#
save__array_structure.encoding_type
   _item_description.description  
;             Data encoding of a single element of array data.

              The type 'unsigned 1-bit integer' is used for
              packed Boolean arrays for masks.  Each element
              of the array corresponds to a single bit
              packed in unsigned 8-bit data.

              In several cases, the IEEE format is referenced.
              See IEEE Standard 754-1985 (IEEE, 1985).

              Reference: IEEE (1985). IEEE Standard for Binary Floating-Point
              Arithmetic. ANSI/IEEE Std 754-1985. New York: Institute of
              Electrical and Electronics Engineers.
;

   #
   _item.name            "_array_structure.encoding_type"
   _item.category_id     array_structure
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     "unsigned 1-bit integer"  
     "unsigned 8-bit integer"  
     "signed 8-bit integer"  
     "unsigned 16-bit integer"  
     "signed 16-bit integer"  
     "unsigned 32-bit integer"  
     "signed 32-bit integer"  
     "signed 32-bit real IEEE"  
     "signed 64-bit real IEEE"  
     "signed 32-bit complex IEEE"  
   #
save_
#
save__array_structure.id
   _item_description.description  
;             The value of _array_structure.id  must uniquely identify
              each item of array data.

              This item has been made implicit and given a default value of 1
              as a convenience in writing miniCBF files.  Normally an
              explicit name with useful content should be used.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_array_structure.id"                     array_structure               implicit  
     "_array_data.array_id"                    array_data                    implicit  
     "_array_structure_list.array_id"          array_structure_list          implicit  
     "_array_structure_list_section.array_id"  array_structure_list_section  implicit  
     "_array_intensities.array_id"             array_intensities             implicit  
     "_diffrn_data_frame.array_id"             diffrn_data_frame             implicit  
   #
   _item_default.value  1
   #
   _item_type.code  code
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_array_data.array_id"                    "_array_structure.id"  
     "_array_structure_list.array_id"          "_array_structure.id"  
     "_array_structure_list_section.array_id"  "_array_structure.id"  
     "_array_intensities.array_id"             "_array_structure.id"  
     "_diffrn_data_frame.array_id"             "_array_structure.id"  
   #
save_
#
save_array_data
   _category.description         
;   Data items in the ARRAY_DATA  category are the containers for
    the array data items described in the category ARRAY_STRUCTURE.

    It is recognized that the data in this category need to be used in
    two distinct ways.  During a data collection the lack of ancillary
    data and timing constraints in processing data may dictate the
    need to make a 'miniCBF', nothing more than an essential minimum
    of information to record the results of the data collection.  In that
    case it is proper to use the ARRAY_DATA  category as a
    container for just a single image and a compacted, beamline-dependent
    list of data collection parameter values.  In such
    a case, only the tags '_array_data.header_convention',
    '_array_data.header_contents'  and '_array_data.data' need be
  populated.

    For full processing and archiving, most of the tags in this
    dictionary will need to be populated.
;

   _category.id                  array_data
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_array_data.array_id"  
     "_array_data.binary_id"  
   #
   loop_
   _category_group.id
     inclusive_group   
     array_data_group  
   #
   _category_examples.detail  
;
        Example 1.

        This example shows two binary data blocks.  The first one
        was compressed by the CBF_CANONICAL compression algorithm and is
        presented as hexadecimal data.  The first character 'H' on the
        data lines means hexadecimal.  It could have been 'O' for octal
        or 'D' for decimal.  The second character on the line shows
        the number of bytes in each word (in this case '4'), which then
        requires eight hexadecimal digits per word.  The third character
        gives the order of octets within a word, in this case '<'
        for the ordering 4321 (i.e. 'big-endian').  Alternatively, the
        character '>' could have been used for the ordering 1234
        (i.e. 'little-endian').  The block has a 'message digest'
        to check the integrity of the data.

        The second block is similar, but uses CBF_PACKED compression
        and BASE64 encoding.  Note that the size and the digest are
        different.
;

   _category_examples.case    
;

         loop_
        _array_data.array_id
        _array_data.binary_id
        _array_data.data
        image_1 1
        ;
        --CIF-BINARY-FORMAT-SECTION--
        Content-Type: application/octet-stream;
             conversions="X-CBF_CANONICAL"
        Content-Transfer-Encoding: X-BASE16
        X-Binary-Size: 3927126
        X-Binary-ID: 1
        Content-MD5: u2sTJEovAHkmkDjPi+gWsg==

        # Hexadecimal encoding, byte 0, byte order ...21
        #
        H4< 0050B810 00000000 00000000 00000000 000F423F 00000000 00000000 ...
        ....
        --CIF-BINARY-FORMAT-SECTION----
        ;
        image_2 2
        ;
        --CIF-BINARY-FORMAT-SECTION--
        Content-Type: application/octet-stream;
             conversions="X-CBF-PACKED"
        Content-Transfer-Encoding: BASE64
        X-Binary-Size: 3745758
        X-Binary-ID: 2
        Content-MD5: 1zsJjWPfol2GYl2V+QSXrw==

        ELhQAAAAAAAA...
        ...
        --CIF-BINARY-FORMAT-SECTION----
        ;
;

   #
save_
#
save__array_data.array_id
   _item_description.description  
;             This item is a pointer to _array_structure.id  in the
              ARRAY_STRUCTURE  category.

              If not given, it defaults to 1.
;

   #
   _item.name            "_array_data.array_id"
   _item.category_id     array_data
   _item.mandatory_code  implicit
   #
   _item_default.value  1
   #
   _item_type.code  code
   #
save_
#
save__array_data.binary_id
   _item_description.description  
;             This item is an integer identifier which, along with
              _array_data.array_id, should uniquely identify the
              particular block of array data.

              If _array_data.binary_id  is not explicitly given,
              it defaults to 1.

              The value of _array_data.binary_id  distinguishes
              among multiple sets of data with the same array
              structure.

              If the MIME header of the data array specifies a
              value for X-Binary-ID, the value of  _array_data.binary_id
              should be equal to the value given for X-Binary-ID.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_array_data.binary_id"         array_data         implicit  
     "_diffrn_data_frame.binary_id"  diffrn_data_frame  implicit  
     "_array_intensities.binary_id"  array_intensities  implicit  
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_diffrn_data_frame.binary_id"  "_array_data.binary_id"  
     "_array_intensities.binary_id"  "_array_data.binary_id"  
   #
   _item_default.value  1
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1  1  
     .  1  
   #
save_
#
save__array_data.data
   _item_description.description  
;             The value of _array_data.data  contains the array data
              encapsulated in a STAR string.  The value of this item is
              required unless a value is given for
               _array_data.external_data_id  instead, in which
              case, a null value of '.' should be given here.

              The representation used is a variant on the
              Multipurpose Internet Mail Extensions (MIME) specified
              in RFC 2045-2049 by N. Freed et al.  The boundary
              delimiter used in writing an imgCIF or CBF is
              \n--CIF-BINARY-FORMAT-SECTION-- (including the
              required initial \n--, where \n represents the system
              newline character(s)).

              The Content-Type may be any of the discrete types permitted
              in RFC 2045; 'application/octet-stream' is recommended
              for diffraction images in the ARRAY_DATA category.
              Note:  When appropriate in other categories, e.g. for
              photographs of crystals, more precise types, such as
              'image/jpeg', 'image/tiff', 'image/png', etc. should be used.

              If an octet stream was compressed, the compression should
              be specified by the parameter
                conversions="X-CBF_PACKED"
              or the parameter
                conversions="X-CBF_CANONICAL"
              or the parameter
                conversions="X-CBF_BYTE_OFFSET"
              or the parameter
                conversions="X-CBF_BACKGROUND_OFFSET_DELTA"

              If the parameter
                conversions="X-CBF_PACKED"
              is given it may be further modified with the parameters
                uncorrelated_sections
              or
                flat
              (e.g. conversions="X-CBF_PACKED flat").
              In such cases the _array_structure.compression_type_flag
              should also be present with the corresponding value.

              If the "uncorrelated_sections" parameter is
              given, each section will be compressed without using
              the prior section for averaging.

              If the "flat" parameter is given, each
              image will be treated as one long row.

              Note that X-CBF_CANONICAL and X-CBF_PACKED are
              slower but more efficient compressions than the others.
              The X-CBF_BYTE_OFFSET compression is a good compromise
              between speed and efficiency for ordinary diffraction
              images.  The X-CBF_BACKGROUND_OFFSET_DELTA compression
              is oriented towards sparse data, such as masks and
              tables of replacement pixel values for images with
              overloaded spots.

              The Content-Transfer-Encoding may be 'BASE64',
              'Quoted-Printable', 'X-BASE8', 'X-BASE10',
              'X-BASE16' or 'X-BASE32K', for an imgCIF or 'BINARY'
              for a CBF.  The octal, decimal and hexadecimal transfer
              encodings are provided for convenience in debugging and
              are not recommended for archiving and data interchange.

              In a CIF, one of the parameters 'charset=us-ascii',
              'charset=utf-8' or 'charset=utf-16' may be used on the
              Content-Transfer-Encoding to specify the character set
              used for the external presentation of the encoded data.
              If no charset parameter is given, the character set of
              the enclosing CIF is assumed.  In any case, if a BOM
              flag is detected (FE FF for big-endian UTF-16, FF FE for
              little-endian UTF-16 or EF BB BF for UTF-8) is detected,
              the indicated charset will be assumed until the end of the
              encoded data or the detection of a different BOM.  The
              charset of the Content-Transfer-Encoding is not the character
              set of the encoded data, only the character set of the
              presentation of the encoded data and should be respecified
              for each distinct STAR string.

              In an imgCIF file, the encoded binary data begin after
              the empty line terminating the header.  In an imgCIF file,
              the encoded binary data ends with the terminating boundary
              delimiter '\n--CIF-BINARY-FORMAT-SECTION----'
              in the currently effective charset or with the '\n;'
              that terminates the STAR string.

              In a CBF, the raw binary data begin after an empty line
              terminating the header and after the sequence:

              Octet   Hex   Decimal  Purpose
                0     0C       12    Ctrl-L: page break
                1     1A       26    Ctrl-Z: stop listings, MS-DOS
                2     04       04    Ctrl-D: stop listings, UNIX
                3     D5      213    binary section begins

              None of these octets are included in the calculation of
              the message size or in the calculation of the
              message digest.

              The X-Binary-Size header specifies the size of the
              equivalent binary data in octets.  If compression was
              used, this size is the size after compression, including
              any book-keeping fields.  An adjustment is made for
              the deprecated binary formats in which eight bytes of binary
              header are used for the compression type.  In this case,
              the eight bytes used for the compression type are subtracted
              from the size, so that the same size will be reported
              if the compression type is supplied in the MIME header.
              Use of the MIME header is the recommended way to
              supply the compression type.  In general, no portion of
              the  binary header is included in the calculation of the size.

              The X-Binary-Element-Type header specifies the type of
              binary data in the octets, using the same descriptive
              phrases as in _array_structure.encoding_type.  The default
              value is 'unsigned 32-bit integer'.

              An MD5 message digest may, optionally, be used. The 'RSA Data
              Security, Inc. MD5 Message-Digest Algorithm' should be used.
              No portion of the header is included in the calculation of the
              message digest.

              If the Transfer Encoding is 'X-BASE8', 'X-BASE10' or
              'X-BASE16', the data are presented as octal, decimal or
              hexadecimal data organized into lines or words.  Each word
              is created by composing octets of data in fixed groups of
              2, 3, 4, 6 or 8 octets, either in the order ...4321 ('big-
              endian') or 1234... ('little-endian').  If there are fewer
              than the specified number of octets to fill the last word,
              then the missing octets are presented as '==' for each
              missing octet.  Exactly two equal signs are used for each
              missing octet even for octal and decimal encoding.
              The format of lines is:

              rnd xxxxxx xxxxxx xxxxxx

              where r is 'H', 'O' or 'D' for hexadecimal, octal or
              decimal, n is the number of octets per word and d is '<'
              or '>' for the '...4321' and '1234...' octet orderings,
              respectively.  The '==' padding for the last word should
              be on the appropriate side to correspond to the missing
              octets, e.g.

              H4< FFFFFFFF FFFFFFFF 07FFFFFF ====0000

              or

              H3> FF0700 00====

              For these hexadecimal, octal and decimal formats only,
              comments beginning with '#' are permitted to improve
              readability.

              BASE64 encoding follows MIME conventions.  Octets are
              in groups of three: c1, c2, c3.  The resulting 24 bits
              are broken into four six-bit quantities, starting with
              the high-order six bits (c1 >> 2) of the first octet, then
              the low-order two bits of the first octet followed by the
              high-order four bits of the second octet [(c1 & 3)<<4 | (c2>>4)],
              then the bottom four bits of the second octet followed by the
              high-order two bits of the last octet [(c2 & 15)<<2 | (c3>>6)],
              then the bottom six bits of the last octet (c3 & 63).  Each
              of these four quantities is translated into an ASCII character
              using the mapping:

                        1         2         3         4         5         6
              0123456789012345678901234567890123456789012345678901234567890123
              |         |         |         |         |         |         |
              ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789+/

              with short groups of octets padded on the right with one '='
              if c3 is missing, and with '==' if both c2 and c3 are missing.

              X-BASE32K encoding is similar to BASE64 encoding, except that
              sets of 15 octets are encoded as sets of 8 16-bit Unicode
              characters, by breaking the 120 bits into 8 15-bit quantities.
              256 is added to each 15-bit quantity to bring it into a
              printable Unicode range.  When encoding, zero padding is used
              to fill out the last 15-bit quantity.  If 8 or more bits of
              padding are used, a single equals sign (hexadecimal 003D) is
              appended.  Embedded whitespace and newlines are introduced
              to produce lines of no more than 80 characters each.  On
              decoding, all printable ASCII characters and ASCII whitespace
              characters are ignored except for any trailing equals signs.
              The number of trailing equals signs indicated the number of
              trailing octets to be trimmed from the end of the decoded data
              (see Darakev et al., 2006).

              QUOTED-PRINTABLE encoding also follows MIME conventions, copying
              octets without translation if their ASCII values are 32...38,
              42, 48...57, 59, 60, 62, 64...126 and the octet is not a ';'
              in column 1.  All other characters are translated to =nn, where
              nn is the hexadecimal encoding of the octet.  All lines are
              'wrapped' with a terminating '=' (i.e. the MIME conventions
              for an implicit line terminator are never used).

              The 'X-Binary-Element-Byte-Order' can specify either
              'BIG_ENDIAN' or 'LITTLE_ENDIAN' byte order of the image
              data.  Only LITTLE_ENDIAN is recommended.  Processors
              may treat BIG_ENDIAN as a warning of data that can
              only be processed by special software.

              The 'X-Binary-Number-of-Elements' specifies the number of
              elements (not the number of octets) in the decompressed,
              decoded image.

              The optional 'X-Binary-Size-Fastest-Dimension' specifies the
              number of elements (not the number of octets) in one row of the
              fastest changing dimension of the binary data array. This
              information must be in the MIME header for proper operation of
              some of the decompression algorithms.

              The optional 'X-Binary-Size-Second-Dimension' specifies the
              number of elements (not the number of octets) in one column of
              the second-fastest changing dimension of the binary data array.
              This information must be in the MIME header for proper operation
              of some of the decompression algorithms.

              The optional 'X-Binary-Size-Third-Dimension' specifies the
              number of sections for the third-fastest changing dimension of
              the binary data array.

              The optional 'X-Binary-Size-Padding' specifies the size in
              octets of an optional padding after the binary array data and
              before the closing flags for a binary section.

              Reference:

              Darakev, G., Litchev, V., Mitev, K. Z. & Bernstein, H. J. (2006).
              'Efficient Support of Binary Data in the XML Implementation of
              the NeXus File Format', abstract W0165, ACA Summer Meeting,
              Honolulu, HI, USA, July 2006.
;

   #
   _item.name            "_array_data.data"
   _item.category_id     array_data
   _item.mandatory_code  yes
   #
   _item_type.code  binary
   #
save_
#
save__array_data.external_data_id
   _item_description.description  
;             This item is a pointer to _array_data_external_data.id  in the
              ARRAY_DATA_EXTERNAL_DATA  category.

              If not given, then the actual array data should be specified as
              the value of _array_data.data.  If
              both values are given, the value on _array_data.data  takes
              precedence, and a warning of a possible conflict should be issued.
;

   #
   _item.name            "_array_data.external_data_id"
   _item.category_id     array_data
   _item.mandatory_code  implicit
   #
   _item_default.value  1
   #
   _item_type.code  code
   #
save_
#
save__array_data.header_contents
   _item_description.description  
;             This item is a text field for use in minimal CBF files to carry
              essential header information to be kept with image data
              in _array_data.data when the tags that normally carry the
              structured metadata for the image have not been populated.

              Normally this data item should not appear when the full set
              of tags has been populated and _diffrn_data_frame.details
              appears.
;

   #
   _item.name            "_array_data.header_contents"
   _item.category_id     array_data
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__array_data.header_convention
   _item_description.description  
;             This item is an identifier for the convention followed in
              constructing the contents of _array_data.header_contents

              The permitted values are of an image creator identifier
              followed by an underscore and a version string.  To avoid
              confusion about conventions, all creator identifiers
              should be registered with the IUCr and the conventions
              for all identifiers and versions should be posted on
              the MEDSBIO.org web site.
;

   #
   _item.name            "_array_data.header_convention"
   _item.category_id     array_data
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_array_structure_list
   _category.description         
;    Data items in the ARRAY_STRUCTURE_LIST  category record the size
     and organization of each array dimension.

     The relationship to physical axes may be given.
;

   _category.id                  array_structure_list
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_array_structure_list.array_id"  
     "_array_structure_list.index"  
   #
   loop_
   _category_group.id
     inclusive_group   
     array_data_group  
   #
   _category_examples.detail  
;       Example 1. An image array of 1300 x 1200 elements.  The raster
                    order of the image is left to right (increasing) in the
                    first dimension and bottom to top (decreasing) in
                    the second dimension.
;

   _category_examples.case    
;
        loop_
       _array_structure_list.array_id
       _array_structure_list.index
       _array_structure_list.dimension
       _array_structure_list.precedence
       _array_structure_list.direction
       _array_structure_list.axis_set_id
        image_1   1    1300    1     increasing  ELEMENT_X
        image_1   2    1200    2     decreasing  ELEMENY_Y
;

   #
save_
#
save__array_structure_list.array_id
   _item_description.description  
;             This item is a pointer to _array_structure.id  in the
              ARRAY_STRUCTURE  category.
;

   #
   _item.name            "_array_structure_list.array_id"
   _item.category_id     array_structure_list
   _item.mandatory_code  implicit
   #
   _item_type.code  code
   #
save_
#
save__array_structure_list.array_section_id
   _item_description.description  
;             This item is a pointer to _array_structure_list_section.id  in the
              ARRAY_STRUCTURE_LIST_SECTION  category.
;

   #
   _item.name            "_array_structure_list.array_section_id"
   _item.category_id     array_structure_list
   _item.mandatory_code  implicit
   #
   _item_default.value  1
   #
   _item_type.code  code
   #
save_
#
save__array_structure_list.axis_set_id
   _item_description.description  
;             This is a descriptor for the physical axis or set of axes
              corresponding to an array index.

              This data item is related to the axes of the detector
              itself given in DIFFRN_DETECTOR_AXIS, but usually differs
              in that the axes in this category are the axes of the
              coordinate system of reported data points, while the axes in
              DIFFRN_DETECTOR_AXIS  are the physical axes
              of the detector describing the 'poise' of the detector as an
              overall physical object.

              If there is only one axis in the set, the identifier of
              that axis should be used as the identifier of the set.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_array_structure_list.axis_set_id"       array_structure_list       yes       
     "_array_structure_list_axis.axis_set_id"  array_structure_list_axis  implicit  
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_array_structure_list_axis.axis_set_id"
   _item_linked.parent_name  "_array_structure_list.axis_set_id"
   #
save_
#
save__array_structure_list.dimension
   _item_description.description  
;             The number of elements stored in the array structure in
              this dimension.
;

   #
   _item.name            "_array_structure_list.dimension"
   _item.category_id     array_structure_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1  1  
     .  1  
   #
save_
#
save__array_structure_list.direction
   _item_description.description  "             Identifies the direction in which this array index changes."
   #
   _item.name            "_array_structure_list.direction"
   _item.category_id     array_structure_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     increasing  "       Indicates the index changes from 1 to the maximum dimension."  
     decreasing  "       Indicates the index changes from the maximum dimension to 1."  
   #
save_
#
save__array_structure_list.index
   _item_description.description  
;             Identifies the one-based index of the row or column in the
              array structure.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_array_structure_list.index"       array_structure_list  yes  
     "_array_structure_list.precedence"  array_structure_list  yes  
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_array_structure_list_section.index"
   _item_linked.parent_name  "_array_structure_list.index"
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1  1  
     .  1  
   #
save_
#
save__array_structure_list.precedence
   _item_description.description  
;             Identifies the rank order in which this array index changes
              with respect to other array indices.  The precedence of 1
              indicates the index which changes fastest.
;

   #
   _item.name            "_array_structure_list.precedence"
   _item.category_id     array_structure_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1  1  
     .  1  
   #
save_
#
save_array_structure_list_axis
   _category.description         
;   Data items in the ARRAY_STRUCTURE_LIST_AXIS  category describe
    the physical settings of sets of axes for the centres of pixels that
    correspond to data points described in the
    ARRAY_STRUCTURE_LIST  category.

    In the simplest cases, the physical increments of a single axis correspond
    to the increments of a single array index.  More complex organizations,
    e.g. spiral scans, may require coupled motions along multiple axes.

    Note that a spiral scan uses two coupled axes: one for the angular
    direction and one for the radial direction.  This differs from a
    cylindrical scan for which the two axes are not coupled into one
    set.

    Axes may be specified either for an entire array or for just a section
    of an array.
;

   _category.id                  array_structure_list_axis
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_array_structure_list_axis.axis_set_id"  
     "_array_structure_list_axis.axis_id"  
   #
   loop_
   _category_group.id
     inclusive_group   
     array_data_group  
   #
save_
#
save__array_structure_list_axis.axis_id
   _item_description.description  
;             The value of this data item is the identifier of one of
              the axes in the set of axes for which settings are being
              specified.

              Multiple axes may be specified for the same value of
              _array_structure_list_axis.axis_set_id.

              This item is a pointer to _axis.id  in the
              AXIS  category.
;

   #
   _item.name            "_array_structure_list_axis.axis_id"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__array_structure_list_axis.axis_set_id
   _item_description.description  
;             The value of this data item is the identifier of the
               set of axes for which axis settings are being specified.

               Multiple axes may be specified for the same value of
               _array_structure_list_axis.axis_set_id.

               This item is a pointer to
               _array_structure_list.axis_set_id
               in the ARRAY_STRUCTURE_LIST  category.

               If this item is not specified, it defaults to the corresponding
               axis identifier.
;

   #
   _item.name            "_array_structure_list_axis.axis_set_id"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  implicit
   #
   _item_type.code  code
   #
save_
#
save__array_structure_list_axis.angle
   _item_description.description  
;             The setting of the specified axis in degrees for the first
               data point of the array index with the corresponding value
               of _array_structure_list.axis_set_id.  If the index is
               specified as 'increasing', this will be the centre of the
               pixel with index value 1.  If the index is specified as
             'decreasing', this will be the centre of the pixel with
               maximum index value.
;

   #
   _item.name            "_array_structure_list_axis.angle"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__array_structure_list_axis.angle_increment
   _item_description.description  
;             The pixel-centre-to-pixel-centre increment in the angular
               setting of the specified axis in degrees.  This is not
               meaningful in the case of 'constant velocity' spiral scans
               and should not be specified for this case.

               See _array_structure_list_axis.angular_pitch.
;

   #
   _item.name            "_array_structure_list_axis.angle_increment"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__array_structure_list_axis.displacement
   _item_description.description  
;             The setting of the specified axis in millimetres for the first
               data point of the array index with the corresponding value
               of _array_structure_list.axis_set_id.  If the index is
               specified as 'increasing', this will be the centre of the
               pixel with index value 1.  If the index is specified as
             'decreasing', this will be the centre of the pixel with
               maximum index value.
;

   #
   _item.name            "_array_structure_list_axis.displacement"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__array_structure_list_axis.fract_displacement
   _item_description.description  
;             The setting of the specified axis as a decimal fraction of
               the axis unit vector for the first data point of the array
               index with the corresponding value of
               _array_structure_list.axis_set_id.

               If the index is specified as 'increasing', this will be the
               centre of the pixel with index value 1.  If the index is
               specified as 'decreasing', this will be the centre of the
               pixel with maximum index value.
;

   #
   _item.name            "_array_structure_list_axis.fract_displacement"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
save_
#
save__array_structure_list_axis.displacement_increment
   _item_description.description  
;             The pixel-centre-to-pixel-centre increment for the displacement
               setting of the specified axis in millimetres.
;

   #
   _item.name            "_array_structure_list_axis.displacement_increment"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__array_structure_list_axis.fract_displacement_increment
   _item_description.description  
;             The pixel-centre-to-pixel-centre increment for the displacement
               setting of the specified axis as a decimal fraction of the
               axis unit vector.
;

   #
   _item.name            "_array_structure_list_axis.fract_displacement_increment"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__array_structure_list_axis.angular_pitch
   _item_description.description  
;             The pixel-centre-to-pixel-centre distance for a one-step
               change in the setting of the specified axis in millimetres.

               This is meaningful only for 'constant velocity' spiral scans
               or for uncoupled angular scans at a constant radius
               (cylindrical scans) and should not be specified for cases
               in which the angle between pixels (rather than the distance
               between pixels) is uniform.

               See _array_structure_list_axis.angle_increment.
;

   #
   _item.name            "_array_structure_list_axis.angular_pitch"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__array_structure_list_axis.radial_pitch
   _item_description.description  
;             The radial distance from one 'cylinder' of pixels to the
               next in millimetres.  If the scan is a 'constant velocity'
               scan with differing angular displacements between pixels,
               the value of this item may differ significantly from the
               value of _array_structure_list_axis.displacement_increment.
;

   #
   _item.name            "_array_structure_list_axis.radial_pitch"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  no
   #
   _item_default.value  0.0
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save__array_structure_list_axis.reference_angle
   _item_description.description  
;             The value of _array_structure_list_axis.reference_angle
               specifies the setting of the angle of this axis used for
               determining a reference beam centre and a reference detector
               distance.  It is normally expected to be identical to the
               value of _array_structure_list_axis.angle.
;

   #
   _item.name            "_array_structure_list_axis.reference_angle"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  implicit
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__array_structure_list_axis.reference_displacement
   _item_description.description  
;             The value of _array_structure_list_axis.reference_displacement
               specifies the setting of the displacement of this axis used
               for determining a reference beam centre and a reference detector
               distance.  It is normally expected to be identical to the value
               of _array_structure_list_axis.displacement.
;

   #
   _item.name            "_array_structure_list_axis.reference_displacement"
   _item.category_id     array_structure_list_axis
   _item.mandatory_code  implicit
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
save_
#
save_array_structure_list_section
   _category.description         
;   Data items in the ARRAY_STRUCTURE_LIST_SECTION  category identify
    the dimension-by-dimension start, end and stride of each section of an
    array that is to be referenced.

    For any array with identifier ARRAYID, array section ids of the form
    ARRAYID(start1:end1:stride1,start2:end2:stride2, ...) are defined
    by default.

    For the given index, the elements in the section are of indices:
    _array_structure_list_section.start,
    _array_structure_list_section.start + _array_structure_list_section.stride,
    _array_structure_list_section.start + 2*_array_structure_list_section.stride,
    ...

    stopping either when the indices leave the limits of the indices
    of that dimension or
    [min(_array_structure_list_section.start, _array_structure_list_section.end),
     max(_array_structure_list_section.start, _array_structure_list_section.end)].


    The ordering of these elements is determined by the overall ordering of
    _array_structure_list_section.array_id  and not by the ordering implied
    by the stride.
;

   _category.id                  array_structure_list_section
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_array_structure_list_section.id"  
     "_array_structure_list_section.array_id"  
     "_array_structure_list_section.index"  
   #
   loop_
   _category_group.id
     inclusive_group   
     array_data_group  
   #
   _category_examples.detail  
;       Example 1. An image array, myarray, of 1300 x 1200 elements, and
                    700 frames is defined in ARRAY_STRUCTURE_LIST, and
                    the array section identifier

                    "myarray(101:1200,101:1100,1:700:10)"

                    is explicitly defined taking every 10th frame and
                    removing a 100 pixel border.  Note that even though
                    the slow index high is 700, the last frame that
                    will actually be included is only 691.
;

   _category_examples.case    
;

     loop_
    _array_structure_list.array_id
    _array_structure_list.index
    _array_structure_list.dimension
    _array_structure_list.precedence
    _array_structure_list.direction
    _array_structure_list.axis_set_id
    myarray   1    1300    1     increasing  ELEMENT_X
    myarray   2    1200    2     increasing  ELEMENT_Y
    myarray   3    700     3     increasing  FRAME_NO

     loop_
    _array_structure_list_section.id
    _array_structure_list_section.array_id
    _array_structure_list_section.index
    _array_structure_list_section.start
    _array_structure_list_section.end
    _array_structure_list_section.stride
    "myarray(101:1200,101:1100,1:700:10)"  myarray 1 101 1200  .
    "myarray(101:1200,101:1100,1:700:10)"  myarray 2 101 1100  .
    "myarray(101:1200,101:1100,1:700:10)"  myarray 3   1  700  10
;

   #
save_
#
save__array_structure_list_section.array_id
   _item_description.description  
;             This item is a pointer to _array_structure.id  in the
              ARRAY_STRUCTURE  category.
;

   #
   _item.name            "_array_structure_list_section.array_id"
   _item.category_id     array_structure_list_section
   _item.mandatory_code  implicit
   #
   _item_type.code  code
   #
save_
#
save__array_structure_list_section.end
   _item_description.description  
;             Identifies the ending ordinal, numbered from 1, for an array
              element of index _array_structure_list_section.index  in the
              section.

              The value defaults to the dimension for index
              _array_structure_list_section.index
              of the array.

              Note that this agrees with the Fortran convention, rather than
              the Python convention in that, if compatible with the stride,
              the end element is included in the section as in Fortran, rather
              than being one beyond the section as in Python.
;

   #
   _item.name            "_array_structure_list_section.end"
   _item.category_id     array_structure_list_section
   _item.mandatory_code  implicit
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1  1  
     .  1  
   #
save_
#
save__array_structure_list_section.id
   _item_description.description  
;             Uniquely identifies the array section chosen.

              To avoid confusion array section IDs that contain parentheses
              should conform to the default syntax

              ARRAYID(start1:end1:stride1,start2:end2:stride2, ...)
;

   #
   _item.name            "_array_structure_list_section.id"
   _item.category_id     array_structure_list_section
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_diffrn_data_frame.array_section_id"
   _item_linked.parent_name  "_array_structure_list_section.id"
   #
save_
#
save__array_structure_list_section.index
   _item_description.description  
;             This item is a pointer to _array_structure_list.index
              in the ARRAY_STRUCTURE_LIST  category.

              Identifies the one-based index of the row, column, sheet ...
              the ARRAY_STRUCTURE_LIST  category.

              For a multidimensional array, a value must be explicitly given.

              If an index is omitted from a section then all elements for that
              index are assumed to be included in the section.
;

   #
   _item.name            "_array_structure_list_section.index"
   _item.category_id     array_structure_list_section
   _item.mandatory_code  implicit
   #
   _item_type.code  int
   #
save_
#
save__array_structure_list_section.start
   _item_description.description  
;             Identifies the starting ordinal, numbered from 1,
              for an array element of index _array_structure_list_section.index
              in the section.

              The value defaults to 1.   For the given index, the elements in
              the section are of indices:
              _array_structure_list_section.start,
              _array_structure_list_section.start
                 + _array_structure_list_section.stride,
              _array_structure_list_section.start
                 + 2*_array_structure_list_section.stride,
                  ...

              stopping either when the indices leave the limits of the indices
              of that dimension or
              [min(_array_structure_list_section.start,
                  _array_structure_list_section.end ),
               max(_array_structure_list_section.start,
                  _array_structure_list_section.end )].


              The ordering of these elements is determined by the overall
              ordering of _array_structure_list_section.array_id  and not by
              the ordering implied by the stride.
;

   #
   _item.name            "_array_structure_list_section.start"
   _item.category_id     array_structure_list_section
   _item.mandatory_code  implicit
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1  1  
     .  1  
   #
save_
#
save__array_structure_list_section.stride
   _item_description.description  
;             Identifies the incremental steps to be taken when moving
              element to element in the section in that particular
              dimension.  The value of _array_structure_list_section.stride
              may be positive or negative.  If the stride is zero, the section
              is just defined by _array_structure_list_section.start.
;

   #
   _item.name            "_array_structure_list_section.stride"
   _item.category_id     array_structure_list_section
   _item.mandatory_code  no
   #
   _item_default.value  1
   #
   _item_type.code  int
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1  1  
     .  1  
   #
save_
#
save_diffrn_data_frame
   _category.description         
;            Data items in the DIFFRN_DATA_FRAME  category record
              the details about each frame of data.

              The items in this category were previously in a
              DIFFRN_FRAME_DATA category, which is now deprecated.
              The items from the old category are provided
              as aliases but should not be used for new work.
;

   _category.id                  diffrn_data_frame
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_diffrn_data_frame.id"  
     "_diffrn_data_frame.detector_element_id"  
   #
   loop_
   _category_group.id
     inclusive_group   
     array_data_group  
     diffrn_group      
   #
   _category_examples.detail  
;     Example 1. a frame containing data from four frame elements.

                       Each frame element has a common array configuration
                       'array_1' described in ARRAY_STRUCTURE  and related
                       categories.  The data for each detector element are
                       stored in four groups of binary data in the
                       ARRAY_DATA  category, linked by the array_id and
                       binary_id.
;

   _category_examples.case    
;
        loop_
        _diffrn_data_frame.id
        _diffrn_data_frame.detector_element_id
        _diffrn_data_frame.array_id
        _diffrn_data_frame.binary_id
        frame_1   d1_ccd_1  array_1  1
        frame_1   d1_ccd_2  array_1  2
        frame_1   d1_ccd_3  array_1  3
        frame_1   d1_ccd_4  array_1  4
;

   #
save_
#
save__diffrn_data_frame.array_id
   _item_description.description  
;            This item is a pointer to _array_structure.id  in the
              ARRAY_STRUCTURE  category.
;

   #
   _item.name            "_diffrn_data_frame.array_id"
   _item.category_id     diffrn_data_frame
   _item.mandatory_code  implicit
   #
   _item_aliases.alias_name  "_diffrn_frame_data.array_id"
   _item_aliases.dictionary  cif_img.dic
   _item_aliases.version     1.0
   #
   _item_type.code  code
   #
save_
#
save__diffrn_data_frame.array_section_id
   _item_description.description  
;            This item is a pointer to _array_structure_list_section.id
              in the ARRAY_STRUCTURE_LIST_SECTION  category.
;

   #
   _item.name            "_diffrn_data_frame.array_section_id"
   _item.category_id     diffrn_data_frame
   _item.mandatory_code  implicit
   #
   _item_type.code  code
   #
save_
#
save__diffrn_data_frame.binary_id
   _item_description.description  
;            This item is a pointer to _array_data.binary_id  in the
              ARRAY_DATA  category.
;

   #
   _item.name            "_diffrn_data_frame.binary_id"
   _item.category_id     diffrn_data_frame
   _item.mandatory_code  implicit
   #
   _item_aliases.alias_name  "_diffrn_frame_data.binary_id"
   _item_aliases.dictionary  cif_img.dic
   _item_aliases.version     1.0
   #
   _item_type.code  int
   #
save_
#
save__diffrn_data_frame.center_fast
   _item_description.description  
;            The value of _diffrn_data_frame.center_fast  is
              the fast index axis beam centre position relative to the detector
              element face in the units specified in the data item
              _diffrn_data_frame.center_units  along the fast
              axis of the detector from the centre of the first pixel to
              the point at which the Z axis (which should be collinear with the
              beam) intersects the face of the detector, if in fact it does.
              At the time of the measurement the current settings of
              the detector positioner for the given frame are used.

              It is important to note that for measurements in mm,
              the sense of the axis is used, rather than the sign of the
              pixel-to-pixel increments.
;

   #
   _item.name            "_diffrn_data_frame.center_fast"
   _item.category_id     diffrn_data_frame
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_data_frame.center_slow
   _item_description.description  
;             The value of _diffrn_data_frame.center_slow  is
              the slow index axis beam centre position relative to the detector
              element face in the units specified in the data item
              _diffrn_data_frame.center_units  along the slow
              axis of the detector from the centre of the first pixel to
              the point at which the Z axis (which should be collinear with the
              beam) intersects the face of the detector, if in fact it does.
              At the time of the measurement the current settings of
              the detector positioner for the given frame are used.

              It is important to note that the sense of the axis is used,
              rather than the sign of the pixel-to-pixel increments.
;

   #
   _item.name            "_diffrn_data_frame.center_slow"
   _item.category_id     diffrn_data_frame
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_data_frame.center_derived
   _item_description.description  
;             The value of _diffrn_data_frame.center_derived
              is assumed to be 'yes', i.e. that values of
              _diffrn_data_frame.center_fast  and
              _diffrn_data_frame.center_slow
              are derived from the axis settings rather than measured.
;

   #
   _item.name            "_diffrn_data_frame.center_derived"
   _item.category_id     diffrn_data_frame
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   _item_default.value  yes
   #
save_
#
save__diffrn_data_frame.center_units
   _item_description.description  
;             The value of _diffrn_data_frame.center_units
              specifies the units in which the values of
              _diffrn_data_frame.center_fast  and
              _diffrn_data_frame.center_slow
              are presented.  The default is 'mm' for millimetres.  The
              alternatives are 'pixels' and 'bins'.  In all cases the
              centre distances are measured from the centre of the
              first pixel, i.e. in a 2x2 binning, the measuring origin
              is offset from the centres of the bins by one half pixel
              towards the first pixel.

              If 'bins' is specified, the data in
                  _array_intensities.pixel_fast_bin_size,
                  _array_intensities.pixel_slow_bin_size, and
                  _array_intensities.pixel_binning_method
              are used to define the binning scheme.
;

   #
   _item.name            "_diffrn_data_frame.center_units"
   _item.category_id     diffrn_data_frame
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     mm      millimetres  
     pixels  "detector pixels"  
     bins    "detector bins"  
   #
save_
#
save__diffrn_data_frame.detector_element_id
   _item_description.description  
;             This item is a pointer to _diffrn_detector_element.id
              in the DIFFRN_DETECTOR_ELEMENT  category.
;

   #
   _item.name            "_diffrn_data_frame.detector_element_id"
   _item.category_id     diffrn_data_frame
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_frame_data.detector_element_id"
   _item_aliases.dictionary  cif_img.dic
   _item_aliases.version     1.0
   #
   _item_type.code  code
   #
save_
#
save__diffrn_data_frame.id
   _item_description.description  
;             The value of _diffrn_data_frame.id  must uniquely identify
              each complete frame of data.
;

   #
   loop_
   _item.name
   _item.category_id
   _item.mandatory_code
     "_diffrn_data_frame.id"             diffrn_data_frame       yes  
     "_diffrn_refln.frame_id"            diffrn_refln            yes  
     "_diffrn_scan.frame_id_start"       diffrn_scan             yes  
     "_diffrn_scan.frame_id_end"         diffrn_scan             yes  
     "_diffrn_scan_frame.frame_id"       diffrn_scan_frame       yes  
     "_diffrn_scan_frame_axis.frame_id"  diffrn_scan_frame_axis  yes  
   #
   _item_aliases.alias_name  "_diffrn_frame_data.id"
   _item_aliases.dictionary  cif_img.dic
   _item_aliases.version     1.0
   #
   _item_type.code  code
   #
   loop_
   _item_linked.child_name
   _item_linked.parent_name
     "_diffrn_refln.frame_id"            "_diffrn_data_frame.id"  
     "_diffrn_scan.frame_id_start"       "_diffrn_data_frame.id"  
     "_diffrn_scan.frame_id_end"         "_diffrn_data_frame.id"  
     "_diffrn_scan_frame.frame_id"       "_diffrn_data_frame.id"  
     "_diffrn_scan_frame_axis.frame_id"  "_diffrn_data_frame.id"  
   #
save_
#
save__diffrn_data_frame.details
   _item_description.description  
;             The value of _diffrn_data_frame.details  should give a
              description of special aspects of each frame of data.

              This is an appropriate location in which to record
              information from vendor headers as presented in those
              headers, but it should never be used as a substitute
              for providing the fully parsed information within
              the appropriate imgCIF/CBF categories.

              Normally, when a conversion from a miniCBF has been done
              the data from _array_data.header_convention
              should be transferred to this data item and
              _array_data.header_convention
              should be removed.
;

   #
   _item.name            "_diffrn_data_frame.details"
   _item.category_id     diffrn_data_frame
   _item.mandatory_code  no
   #
   _item_aliases.alias_name  "_diffrn_frame_data.details"
   _item_aliases.dictionary  cif_img.dic
   _item_aliases.version     1.4
   #
   _item_type.code  text
   #
   _item_examples.case    
;
HEADER_BYTES = 512;
DIM = 2;
BYTE_ORDER = big_endian;
TYPE = unsigned_short;
SIZE1 = 3072;
SIZE2 = 3072;
PIXEL_SIZE = 0.102588;
BIN = 2x2;
DETECTOR_SN = 901;
TIME = 29.945155;
DISTANCE = 200.000000;
PHI = 85.000000;
OSC_START = 85.000000;
OSC_RANGE = 1.000000;
WAVELENGTH = 0.979381;
BEAM_CENTER_X = 157.500000;
BEAM_CENTER_Y = 157.500000;
PIXEL SIZE = 0.102588;
OSCILLATION RANGE = 1;
EXPOSURE TIME = 29.9452;
TWO THETA = 0;
BEAM CENTRE = 157.5 157.5;
;

   _item_examples.detail  
;              Example of header information extracted from an ADSC Quantum
               315 detector header by CBFlib_0.7.6.  Image provided by Chris
               Nielsen of ADSC from a data collection at SSRL beamline 1-5.
;

   #
save_
#
save_diffrn_detector_axis
   _category.description         
;   Data items in the DIFFRN_DETECTOR_AXIS  category associate
    axes with detectors.
;

   _category.id                  diffrn_detector_axis
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_diffrn_detector_axis.detector_id"  
     "_diffrn_detector_axis.axis_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
save_
#
save__diffrn_detector_axis.axis_id
   _item_description.description  
;             This data item is a pointer to _axis.id  in
               the AXIS category.
;

   #
   _item.name            "_diffrn_detector_axis.axis_id"
   _item.category_id     diffrn_detector_axis
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_detector_axis.detector_id
   _item_description.description  
;             This data item is a pointer to _diffrn_detector.id  in
              the DIFFRN_DETECTOR  category.

              This item was previously named _diffrn_detector_axis.id
              which is now a deprecated name.  The old name is
              provided as an alias but should not be used for new work.
;

   #
   _item.name            "_diffrn_detector_axis.detector_id"
   _item.category_id     diffrn_detector_axis
   _item.mandatory_code  yes
   #
   _item_aliases.alias_name  "_diffrn_detector_axis.id"
   _item_aliases.dictionary  cif_img.dic
   _item_aliases.version     1.0
   #
   _item_type.code  code
   #
save_
#
save_diffrn_detector_element
   _category.description         
;   Data items in the DIFFRN_DETECTOR_ELEMENT  category record
    the details about spatial layout and other characteristics
    of each element of a detector which may have multiple elements.

    In most cases, giving more detailed information
    in ARRAY_STRUCTURE_LIST and ARRAY_STRUCTURE_LIST_AXIS
    is preferable to simply providing the centre of the
    detector element.
;

   _category.id                  diffrn_detector_element
   _category.mandatory_code      no
   _category.NX_mapping_details  " in online version"
   #
   loop_
   _category_key.name
     "_diffrn_detector_element.id"  
     "_diffrn_detector_element.detector_id"  
   #
   loop_
   _category_group.id
     inclusive_group   
     array_data_group  
     diffrn_group      
   #
   _category_examples.detail  
;      Example 1. Detector d1 is composed of four CCD detector elements,
        each 200 mm by 200 mm, arranged in a square, in the pattern

                   1     2
                      *
                   3     4

        Note that the beam centre is slightly displaced from each of the
        detector elements, just beyond the lower right corner of 1,
        the lower left corner of 2, the upper right corner of 3 and
        the upper left corner of 4.  For each element, the detector
        face coordinate system is assumed to have the fast axis
        running from left to right and the slow axis running from
        top to bottom with the origin at the top left corner.
;

   _category_examples.case    
;
        loop_
        _diffrn_detector_element.detector_id
        _diffrn_detector_element.id
        _diffrn_detector_element.reference_center_fast
        _diffrn_detector_element.reference_center_slow
        _diffrn_detector_element.reference_center_units
        d1     d1_ccd_1  201.5 201.5  mm
        d1     d1_ccd_2  -1.8  201.5  mm
        d1     d1_ccd_3  201.6  -1.4  mm
        d1     d1_ccd_4  -1.7   -1.5  mm
;

   #
save_
#
save__diffrn_detector_element.id
   _item_description.description  
;            The value of _diffrn_detector_element.id  must uniquely
             identify each element of a detector.
;

   #
   _item.name            "_diffrn_detector_element.id"
   _item.category_id     diffrn_detector_element
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_diffrn_data_frame.detector_element_id"
   _item_linked.parent_name  "_diffrn_detector_element.id"
   #
save_
#
save__diffrn_detector_element.detector_id
   _item_description.description  
;             This item is a pointer to _diffrn_detector.id
              in the DIFFRN_DETECTOR  category.
;

   #
   _item.name            "_diffrn_detector_element.detector_id"
   _item.category_id     diffrn_detector_element
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__diffrn_detector_element.reference_center_fast
   _item_description.description  
;             The value of _diffrn_detector_element.reference_center_fast  is
              the fast index axis beam centre position relative to the detector
              element face in the units specified in the data item
              _diffrn_detector_element.reference_center_units  along the fast
              axis of the detector from the centre of the first pixel to
              the point at which the Z-axis (which should be collinear with the
              beam) intersects the face of the detector, if in fact it does.
              At the time of the measurement all settings of the detector
              positioner should be at their reference settings.  If more than
              one reference setting has been used the value given should be
              representative of the beam centre as determined from the ensemble
              of settings.

              It is important to note that for measurements in mm,
              the sense of the axis is used, rather than the sign of the
              pixel-to-pixel increments.
;

   #
   _item.name            "_diffrn_detector_element.reference_center_fast"
   _item.category_id     diffrn_detector_element
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_detector_element.reference_center_slow
   _item_description.description  
;             The value of _diffrn_detector_element.reference_center_slow  is
              the slow index axis beam centre position relative to the detector
              element face in the units specified in the data item
              _diffrn_detector_element.reference_center_units  along the slow
              axis of the detector from the centre of the first pixel to
              the point at which the Z-axis (which should be collinear with the
              beam) intersects the face of the detector, if in fact it does.
              At the time of the measurement all settings of the detector
              positioner should be at their reference settings.  If more than
              one reference setting has been used the value given should be
              representative of the beam centre as determined from the ensemble
              of settings.

              It is important to note that the sense of the axis is used,
              rather than the sign of the pixel-to-pixel increments.
;

   #
   _item.name            "_diffrn_detector_element.reference_center_slow"
   _item.category_id     diffrn_detector_element
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__diffrn_detector_element.reference_center_units
   _item_description.description  
;             The value of _diffrn_detector_element.reference_center_units
              specifies the units in which the values of
              _diffrn_detector_element.reference_center_fast  and
              _diffrn_detector_element.reference_center_slow
              are presented.  The default is 'mm' for millimetres.  The
              alternatives are 'pixels' and 'bins'.  In all cases the
              centre distances are measured from the centre of the
              first pixel, i.e. in a 2x2 binning, the measuring origin
              is offset from the centres of the bins by one half pixel
              towards the first pixel.

              If 'bins' is specified, the data in
                  _array_intensities.pixel_fast_bin_size,
                  _array_intensities.pixel_slow_bin_size, and
                  _array_intensities.pixel_binning_method
              are used to define the binning scheme.
;

   #
   _item.name            "_diffrn_detector_element.reference_center_units"
   _item.category_id     diffrn_detector_element
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     mm      millimetres  
     pixels  "detector pixels"  
     bins    "detector bins"  
   #
save_
#
save_pdbx_exptl_subtype
   _category.description     
;              Data items in the PDBX_EXPTL_SUBTYPE category record
               details about the method subtype under the primary
               method recorded in _exptl.method
;

   _category.id              pdbx_exptl_subtype
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_exptl_subtype.exptl_method"  
     "_pdbx_exptl_subtype.method_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
    _pdbx_exptl_subtype.exptl_method                    "ELECTRON CRYSTALLOGRAPHY"
    _pdbx_exptl_subtype.method_type                     "Microcrystal Electron Diffraction"
    _pdbx_exptl_subtype.details		                ?
;

   #
save_
#
save__pdbx_exptl_subtype.exptl_method
   _item_description.description  "              This data item is a pointer to _exptl.method in the EXPTL category."
   #
   _item.name            "_pdbx_exptl_subtype.exptl_method"
   _item.category_id     pdbx_exptl_subtype
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "X-RAY CRYSTALLOGRAPHY"
   #
   _item_linked.child_name   "_pdbx_exptl_subtype.exptl_method"
   _item_linked.parent_name  "_exptl.method"
   #
save_
#
save__pdbx_exptl_subtype.method_type
   _item_description.description  
;              The subtype of the method used in the experiment. The
               subtype should be a variance of the primary method
               recorded in the _exptl.method item, with distinctive
               technical applications and significant scientific
               impacts.
;

   #
   _item.name            "_pdbx_exptl_subtype.method_type"
   _item.category_id     pdbx_exptl_subtype
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Microcrystal Electron Diffraction"
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Microcrystal Electron Diffraction"       .  
     "2-Dimensional Electron Crystallography"  .  
   #
save_
#
save__pdbx_exptl_subtype.details
   _item_description.description  "               Details about the method subtype."
   #
   _item.name            "_pdbx_exptl_subtype.details"
   _item.category_id     pdbx_exptl_subtype
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_exptl_crystal_process
   _category.description     
;              Data items in the pdbx_exptl_crystal_process category
               record details of the post-crystallization process to
               prepare specific crystal samples such as microcrystals
               for subsequent diffraction experiments.
;

   _category.id              pdbx_exptl_crystal_process
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_exptl_crystal_process.id"  
     "_pdbx_exptl_crystal_process.crystal_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     exptl_group      
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 9dho
;

   _category_examples.case    
;
    _pdbx_exptl_crystal_process.id                              1
    _pdbx_exptl_crystal_process.crystal_id                      1
    _pdbx_exptl_crystal_process.microcrystal_method             "FIB milling"
    _pdbx_exptl_crystal_process.microcrystal_instrument         "Helios Hydra 5 CX dual-beam plasma FIB/SEM (Thermo Fisher Scientific)"
    _pdbx_exptl_crystal_process.microcrystal_min_dim            0.3
    _pdbx_exptl_crystal_process.microcrystal_max_dim            5
    _pdbx_exptl_crystal_process.microcrystal_description        lamella
    _pdbx_exptl_crystal_process.details                         "stepwise protocol to an optimal thickness of approximately 300&#8201;nm using a 30&#8201;kV Argon plasma ion beam"
;

   #
save_
#
save__pdbx_exptl_crystal_process.id
   _item_description.description  "              The ordinal identifier for the category"
   #
   _item.name            "_pdbx_exptl_crystal_process.id"
   _item.category_id     pdbx_exptl_crystal_process
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_exptl_crystal_process.crystal_id
   _item_description.description  "              This data item is a pointer to the _exptl_crystal.id"
   #
   _item.name            "_pdbx_exptl_crystal_process.crystal_id"
   _item.category_id     pdbx_exptl_crystal_process
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_exptl_crystal_process.crystal_id"
   _item_linked.parent_name  "_exptl_crystal.id"
   #
save_
#
save__pdbx_exptl_crystal_process.microcrystal_method
   _item_description.description  
;              The method used to produce microcrystals for
               diffraction experiments, if applicable.
;

   #
   _item.name            "_pdbx_exptl_crystal_process.microcrystal_method"
   _item.category_id     pdbx_exptl_crystal_process
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "FIB milling"      .  
     "Naturally grown"  .  
     Sonication         .  
     Vortexing          .  
     Other              .  
   #
save_
#
save__pdbx_exptl_crystal_process.microcrystal_instrument
   _item_description.description  "              The instrument used to produce microcrystals for the experiments, if applicable."
   #
   _item.name            "_pdbx_exptl_crystal_process.microcrystal_instrument"
   _item.category_id     pdbx_exptl_crystal_process
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Thermo Fisher Helios Hydra dual-beam plasma beam FIB/SEM"
   #
save_
#
save__pdbx_exptl_crystal_process.microcrystal_min_dim
   _item_description.description  
;               The minimal dimension of the final crystal ready for
                diffraction experiments. For example, for
                microcrystals processed by FIB milling, this item
                refers to the thickness of the thin lamella.
;

   #
   _item.name            "_pdbx_exptl_crystal_process.microcrystal_min_dim"
   _item.category_id     pdbx_exptl_crystal_process
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  0.5
   #
   _item_units.code  micrometres
   #
save_
#
save__pdbx_exptl_crystal_process.microcrystal_max_dim
   _item_description.description  
;               The maximal dimension of the final crystal ready for
                diffraction experiments. For example, for
                microcrystals processed by FIB milling, this item
                refers to the length of the thin lamella.
;

   #
   _item.name            "_pdbx_exptl_crystal_process.microcrystal_max_dim"
   _item.category_id     pdbx_exptl_crystal_process
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_examples.case  60
   #
   _item_units.code  micrometres
   #
save_
#
save__pdbx_exptl_crystal_process.microcrystal_description
   _item_description.description  "               Characteristics of the final crystal ready for diffraction experiments, e.g. shape."
   #
   _item.name            "_pdbx_exptl_crystal_process.microcrystal_description"
   _item.category_id     pdbx_exptl_crystal_process
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  Lamella
   #
save_
#
save__pdbx_exptl_crystal_process.details
   _item_description.description  "               The details about the crystal process."
   #
   _item.name            "_pdbx_exptl_crystal_process.details"
   _item.category_id     pdbx_exptl_crystal_process
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_exptl_crystal_cryo_treatment.cryogen
   _item_description.description  "              The name of cryogen used for vitrification"
   #
   _item.name            "_pdbx_exptl_crystal_cryo_treatment.cryogen"
   _item.category_id     pdbx_exptl_crystal_cryo_treatment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     ETHANE    
     NITROGEN  
     OTHER     
   #
save_
#
save_pdbx_diffrn_ed
   _category.description     "              Data items in the PDBX_DIFFRN_ED record details specific to electron diffraction method."
   _category.id              pdbx_diffrn_ed
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_ed.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     diffrn_group     
   #
   _category_examples.detail  
;
    Example 1 - based on PDB entry 9DHO
;

   _category_examples.case    
;
    _pdbx_diffrn_ed.id                          1
    _pdbx_diffrn_ed.diffrn_id                   1
    _pdbx_diffrn_ed.beam_diameter_sample_plane  3.5
    _pdbx_diffrn_ed.camera_length               1402
    _pdbx_diffrn_ed.c2_aperture_diameter        50
    _pdbx_diffrn_ed.details                     "The microscope was aligned for low flux density using spot size 11, and gun lens setting 8 for a less bright but more coherent illumination. The energy filter was tuned to pass electrons with energy losses less than 10&#8201;eV, with the zero-loss peak centered in defocused diffraction"
    _pdbx_diffrn_ed.fluence_accumulated         0.84
    _pdbx_diffrn_ed.fluence_rate                0.002
    _pdbx_diffrn_ed.electron_source             "FIELD EMISSION GUN"
    _pdbx_diffrn_ed.energyfilter_name           "TFS Selectris"
    _pdbx_diffrn_ed.energyfilter_upper          ?
    _pdbx_diffrn_ed.energyfilter_lower          ?
    _pdbx_diffrn_ed.recording_mode              "Electron Counting"
    _pdbx_diffrn_ed.sa_aperture_diameter        150
;

   #
save_
#
save__pdbx_diffrn_ed.id
   _item_description.description  "              This ordinal identifier for the category"
   #
   _item.name            "_pdbx_diffrn_ed.id"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_diffrn_ed.diffrn_id
   _item_description.description  "              This data item is a pointer to the _diffrn.id"
   #
   _item.name            "_pdbx_diffrn_ed.diffrn_id"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_ed.diffrn_id"
   _item_linked.parent_name  "_diffrn.id"
   #
save_
#
save__pdbx_diffrn_ed.electron_source
   _item_description.description  "               The source of electrons, i.e. the electron gun"
   #
   _item.name            "_pdbx_diffrn_ed.electron_source"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "FIELD EMISSION GUN"  .  
     LAB6                  .  
     OTHER                 .  
   #
save_
#
save__pdbx_diffrn_ed.beam_diameter_sample_plane
   _item_description.description  "               The electron beam diameter at the sample plane"
   #
   _item.name            "_pdbx_diffrn_ed.beam_diameter_sample_plane"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  micrometres
   #
save_
#
save__pdbx_diffrn_ed.camera_length
   _item_description.description  
;              The product of the objective focal length and the
               combined magnification of the intermediate and projector
               lenses when the microscope is operated in the
               diffraction mode.
;

   #
   _item.name            "_pdbx_diffrn_ed.camera_length"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  millimetres
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__pdbx_diffrn_ed.recording_mode
   _item_description.description  
;              The mode of the detector for electron diffraction recording, e.g.
               Electron Counting (Event) mode, Linear (Integrating) mode
;

   #
   _item.name            "_pdbx_diffrn_ed.recording_mode"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     "Electron Counting"  .  
     Integrating          .  
     Other                .  
   #
save_
#
save__pdbx_diffrn_ed.fluence_rate
   _item_description.description  "               Fluence rate, or flux density at the sample plane"
   #
   _item.name            "_pdbx_diffrn_ed.fluence_rate"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electrons_per_angstroms_squared_per_second
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__pdbx_diffrn_ed.fluence_accumulated
   _item_description.description  "               Total fluence at the sample plane"
   #
   _item.name            "_pdbx_diffrn_ed.fluence_accumulated"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electrons_per_angstroms_squared
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__pdbx_diffrn_ed.c2_aperture_diameter
   _item_description.description  "               C2 aperture diameter"
   #
   _item.name            "_pdbx_diffrn_ed.c2_aperture_diameter"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  micrometres
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__pdbx_diffrn_ed.sa_aperture_diameter
   _item_description.description  "               Select Area aperture diameter"
   #
   _item.name            "_pdbx_diffrn_ed.sa_aperture_diameter"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  micrometres
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__pdbx_diffrn_ed.energyfilter_name
   _item_description.description  "               The name of the energy filter"
   #
   _item.name            "_pdbx_diffrn_ed.energyfilter_name"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "TFS Selectris"
   #
save_
#
save__pdbx_diffrn_ed.energyfilter_upper
   _item_description.description  
;               The energy filter range upper value in electron volts (eV)
                set by the specrometer
;

   #
   _item.name            "_pdbx_diffrn_ed.energyfilter_upper"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electron_volts
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__pdbx_diffrn_ed.energyfilter_lower
   _item_description.description  
;               The energy filter range lower value in electron volts (eV)
                set by the specrometer
;

   #
   _item.name            "_pdbx_diffrn_ed.energyfilter_lower"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  electron_volts
   #
   _item_range.minimum  0.0
   _item_range.maximum  .
   #
save_
#
save__pdbx_diffrn_ed.details
   _item_description.description  "               Details of the electron diffration process"
   #
   _item.name            "_pdbx_diffrn_ed.details"
   _item.category_id     pdbx_diffrn_ed
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_units.code  electron_volts
   #
save_
#
save__diffrn_measurement.pdbx_angle_start
   _item_description.description  "              The starting angle for crystal rotation."
   #
   _item.name            "_diffrn_measurement.pdbx_angle_start"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  -30
   #
save_
#
save__diffrn_measurement.pdbx_angle_end
   _item_description.description  "              The ending angle for crystal rotation."
   #
   _item.name            "_diffrn_measurement.pdbx_angle_end"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  30
   #
save_
#
save__diffrn_measurement.pdbx_rotation_rate
   _item_description.description  "              The speed of crystal rotation."
   #
   _item.name            "_diffrn_measurement.pdbx_rotation_rate"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees_per_second
   #
save_
#
save__diffrn_measurement.pdbx_exposure_time_per_image
   _item_description.description  
;              The exposure time per image for the crystal and
               detector/camera.
;

   #
   _item.name            "_diffrn_measurement.pdbx_exposure_time_per_image"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  seconds
   #
save_
#
save__diffrn_measurement.rotation_mode
   _item_description.description  
;               Originated from IUCr Electron Diffraction CIF
                extension. Code describing the technique used to
                sample as completely as possible the accessible range
                of reciprocal space. Rotation mode indicates the
                detector records diffracted intensities continuously
                while the sample is rotated. Stepwise model indicates
                the detector records diffracted intensities while the
                sample is stationary.
;

   #
   _item.name            "_diffrn_measurement.rotation_mode"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     rotation  .  
     stepwise  .  
   #
save_
#
save__diffrn_measurement.method_precession
   _item_description.description  
;               Originated from IUCr Electron Diffraction CIF
                extension. Flag indicating if the radiation beam
                illuminates the sample at an angle that is rotated
                about a precession axis.
;

   #
   _item.name            "_diffrn_measurement.method_precession"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  .  
     N  .  
   #
save_
#
save__diffrn_measurement.sample_tracking
   _item_description.description  
;               Originated from IUCr Electron Diffraction CIF
                extension. Flag indicating if a tracking method to
                follow the crystal was used in the data
                acquisition. Typically used to track very small
                crystals in electron diffraction experiments.
;

   #
   _item.name            "_diffrn_measurement.sample_tracking"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     Y  .  
     N  .  
   #
save_
#
save__diffrn_measurement.sample_tracking_method
   _item_description.description  
;               Originated from IUCr Electron Diffraction CIF
                extension. Description of the method used to follow
                the crystal during data collection.
;

   #
   _item.name            "_diffrn_measurement.sample_tracking_method"
   _item.category_id     diffrn_measurement
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Electron-beam tracking by PyFast-ADT"
   #
save_
#
save_pdbx_diffrn_data_section
   _category.description     
;             The pdbx_diffrn_data_section category records the contents of a diffraction
              data section.
;

   _category.id              pdbx_diffrn_data_section
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_data_section.id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
#
 _pdbx_diffrn_data_section.id              'ds-merged-1'
 _pdbx_diffrn_data_section.type_scattering 'x-ray'
 _pdbx_diffrn_data_section.type_merged     'true'
 _pdbx_diffrn_data_section.type_scaled     'true'
 _pdbx_diffrn_data_section.details         'Optional details describing this example diffraction data section'
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_data_section
   #
save_
#
save__pdbx_diffrn_data_section.id
   _item_description.description  "     The value of _pdbx_diffrn_data_section.id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_data_section.id"
   _item.category_id     pdbx_diffrn_data_section
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_data_section.type_scattering
   _item_description.description  "     The diffraction scattering type."
   #
   _item.name            "_pdbx_diffrn_data_section.type_scattering"
   _item.category_id     pdbx_diffrn_data_section
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     x-ray     
     neutron   
     electron  
   #
   _item_examples.case  x-ray
   #
save_
#
save__pdbx_diffrn_data_section.type_merged
   _item_description.description  "     A flag to indicate merged diffraction data."
   #
   _item.name            "_pdbx_diffrn_data_section.type_merged"
   _item.category_id     pdbx_diffrn_data_section
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     true   
     false  
   #
   _item_examples.case  true
   #
save_
#
save__pdbx_diffrn_data_section.type_scaled
   _item_description.description  "     A flag to indicate scaled diffraction data."
   #
   _item.name            "_pdbx_diffrn_data_section.type_scaled"
   _item.category_id     pdbx_diffrn_data_section
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     true   
     false  
   #
   _item_examples.case  true
   #
save_
#
save__pdbx_diffrn_data_section.details
   _item_description.description  "     Additional details describing the contents of the diffraction data set."
   #
   _item.name            "_pdbx_diffrn_data_section.details"
   _item.category_id     pdbx_diffrn_data_section
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Optional details describing this example diffraction data section"
   #
save_
#
save_pdbx_diffrn_data_section_index
   _category.description     
;             The pdbx_diffrn_data_section_index category records an index
              of the parent or primary data sections contributing to the contents to
              a target data section.
;

   _category.id              pdbx_diffrn_data_section_index
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_diffrn_data_section_index.data_section_id"  
     "_pdbx_diffrn_data_section_index.parent_data_section_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
 loop_
 _pdbx_diffrn_data_section_index.data_section_id
 _pdbx_diffrn_data_section_index.parent_data_section_id
 'ds-merged-1'  ds-unmerged-1'
 'ds-merged-1'  ds-unmerged-2'
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_data_section_index
   #
save_
#
save__pdbx_diffrn_data_section_index.data_section_id
   _item_description.description  "     The value of data_set_id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_data_section_index.data_section_id"
   _item.category_id     pdbx_diffrn_data_section_index
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_data_section_index.data_section_id"
   _item_linked.parent_name  "_pdbx_diffrn_data_section.id"
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_data_section_index.parent_data_section_id
   _item_description.description  "     The value of parent_data_set_id identifies a parent or contributing data section."
   #
   _item.name            "_pdbx_diffrn_data_section_index.parent_data_section_id"
   _item.category_id     pdbx_diffrn_data_section_index
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  ds-unmerged-1
   #
save_
#
save_pdbx_diffrn_data_section_experiment
   _category.description     
;             The pdbx_diffrn_data_section_experiment category records an admin
              of the parent or primary data sections contributing to the contents to
              a target data section.
;

   _category.id              pdbx_diffrn_data_section_experiment
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_diffrn_data_section_experiment.data_section_id"  
     "_pdbx_diffrn_data_section_experiment.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
 loop_
 _pdbx_diffrn_data_section_experiment.ordinal
 _pdbx_diffrn_data_section_experiment.data_section_id
 _pdbx_diffrn_data_section_experiment.proposal_id
  1 'ds-unmerged-1' 1234A
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_data_section_experiment
   #
save_
#
save__pdbx_diffrn_data_section_experiment.data_section_id
   _item_description.description  "     The value of data_set_id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_data_section_experiment.data_section_id"
   _item.category_id     pdbx_diffrn_data_section_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_data_section_experiment.data_section_id"
   _item_linked.parent_name  "_pdbx_diffrn_data_section.id"
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_data_section_experiment.ordinal
   _item_description.description  "     Ordinal index for the admin section."
   #
   _item.name            "_pdbx_diffrn_data_section_experiment.ordinal"
   _item.category_id     pdbx_diffrn_data_section_experiment
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_data_section_experiment.proposal_id
   _item_description.description  "     A site specific 'proposal' identifier for this dataset."
   #
   _item.name            "_pdbx_diffrn_data_section_experiment.proposal_id"
   _item.category_id     pdbx_diffrn_data_section_experiment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  1124A
   #
save_
#
save__pdbx_diffrn_data_section_experiment.details
   _item_description.description  "     A description of any additional details with the data collection"
   #
   _item.name            "_pdbx_diffrn_data_section_experiment.details"
   _item.category_id     pdbx_diffrn_data_section_experiment
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_diffrn_data_section_site
   _category.description     "             This pdbx_diffrn_data_section_site category records the site that data collection occured."
   _category.id              pdbx_diffrn_data_section_site
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_data_section_site.data_section_id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
 loop_
 _pdbx_diffrn_data_section_site.data_section_id
 _pdbx_diffrn_data_section_site.instrument
 _pdbx_diffrn_data_section_site.collection_date
 _pdbx_diffrn_data_section_site.detector
 _pdbx_diffrn_data_section_site.detector_type
 _pdbx_diffrn_data_section_site.radiation_source
  'ds-unmerged-1' 'APS 14-BM-C' 2016-09-11 'ADSC QUANTUM 315' CCD synchrotron
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_data_section_site
   #
save_
#
save__pdbx_diffrn_data_section_site.data_section_id
   _item_description.description  "     The value of data_set_id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_data_section_site.data_section_id"
   _item.category_id     pdbx_diffrn_data_section_site
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_data_section_site.data_section_id"
   _item_linked.parent_name  "_pdbx_diffrn_data_section.id"
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_data_section_site.instrument
   _item_description.description  
;     The name of instrument used for data collection including the facility, beamline
      or apparatus name.
;

   #
   _item.name            "_pdbx_diffrn_data_section_site.instrument"
   _item.category_id     pdbx_diffrn_data_section_site
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "APS 14-BM-C"
   #
save_
#
save__pdbx_diffrn_data_section_site.collection_date
   _item_description.description  "     The date that data collection starts"
   #
   _item.name            "_pdbx_diffrn_data_section_site.collection_date"
   _item.category_id     pdbx_diffrn_data_section_site
   _item.mandatory_code  no
   #
   _item_type.code  yyyy-mm-dd:hh:mm-flex
   #
   _item_examples.case  1996-12-25
   #
save_
#
save__pdbx_diffrn_data_section_site.detector
   _item_description.description  "      Detector used for data collection"
   #
   _item.name            "_pdbx_diffrn_data_section_site.detector"
   _item.category_id     pdbx_diffrn_data_section_site
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "ADSC QUANTUM 315"
   #
   _item_enumeration.value  "ADSC QUANTUM 315"
   #
save_
#
save__pdbx_diffrn_data_section_site.detector_type
   _item_description.description  "      Detector type used for data collection"
   #
   _item.name            "_pdbx_diffrn_data_section_site.detector_type"
   _item.category_id     pdbx_diffrn_data_section_site
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  CCD
   #
   loop_
   _item_enumeration.value
     CCD    
     CMOS   
     PIXEL  
   #
save_
#
save__pdbx_diffrn_data_section_site.radiation_source
   _item_description.description  "      Detector type used for data collection"
   #
   _item.name            "_pdbx_diffrn_data_section_site.radiation_source"
   _item.category_id     pdbx_diffrn_data_section_site
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "sealed X-ray tube"  
     "nuclear reactor"  
     "spallation source"  
     "electron microscope"  
     "rotating-anode X-ray tube"  
     synchrotron  
     "X-ray free electron laser"  
   #
save_
#
save_pdbx_diffrn_merged_cell
   _category.description     
;              Data items in the pdbx_diffrn_merged_cell category record details about the
               crystallographic cell parameters for this merged data set
;

   _category.id              pdbx_diffrn_merged_cell
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_merged_cell.data_section_id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
 _pdbx_diffrn_merged_cell.data_section_id   'ds-merged-1'
 _pdbx_diffrn_merged_cell.cell_length_a      51.3940
 _pdbx_diffrn_merged_cell.cell_length_b     109.0130
 _pdbx_diffrn_merged_cell.cell_length_c     137.3070
 _pdbx_diffrn_merged_cell.cell_angle_alpha   90.0000
 _pdbx_diffrn_merged_cell.cell_angle_beta    90.0000
 _pdbx_diffrn_merged_cell.cell_angle_gamma   90.0000
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_data_section_index
   #
save_
#
save__pdbx_diffrn_merged_cell.data_section_id
   _item_description.description  "     The value of data_section_id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_merged_cell.data_section_id"
   _item.category_id     pdbx_diffrn_merged_cell
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_merged_cell.data_section_id"
   _item_linked.parent_name  "_pdbx_diffrn_data_section.id"
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_merged_cell.cell_angle_alpha
   _item_description.description  "              Unit-cell angle alpha in degrees."
   #
   _item.name            "_pdbx_diffrn_merged_cell.cell_angle_alpha"
   _item.category_id     pdbx_diffrn_merged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_merged_cell.cell_angle_beta"  
     "_pdbx_diffrn_merged_cell.cell_angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_merged_cell.cell_angle_beta
   _item_description.description  "              Unit-cell angle beta in degrees."
   #
   _item.name            "_pdbx_diffrn_merged_cell.cell_angle_beta"
   _item.category_id     pdbx_diffrn_merged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_merged_cell.cell_angle_alpha"  
     "_pdbx_diffrn_merged_cell.cell_angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_merged_cell.cell_angle_gamma
   _item_description.description  "              Unit-cell angle gamma in degrees."
   #
   _item.name            "_pdbx_diffrn_merged_cell.cell_angle_gamma"
   _item.category_id     pdbx_diffrn_merged_cell
   _item.mandatory_code  no
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_merged_cell.cell_angle_alpha"  
     "_pdbx_diffrn_merged_cell.cell_angle_beta"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_merged_cell.cell_length_a
   _item_description.description  "              Unit-cell length a in angstroms."
   #
   _item.name            "_pdbx_diffrn_merged_cell.cell_length_a"
   _item.category_id     pdbx_diffrn_merged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_merged_cell.cell_length_b"  
     "_pdbx_diffrn_merged_cell.cell_length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_merged_cell.cell_length_b
   _item_description.description  "              Unit-cell length b reported in angstroms."
   #
   _item.name            "_pdbx_diffrn_merged_cell.cell_length_b"
   _item.category_id     pdbx_diffrn_merged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_merged_cell.cell_length_a"  
     "_pdbx_diffrn_merged_cell.cell_length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_merged_cell.cell_length_c
   _item_description.description  "              Unit-cell length c reported in angstroms."
   #
   _item.name            "_pdbx_diffrn_merged_cell.cell_length_c"
   _item.category_id     pdbx_diffrn_merged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_merged_cell.cell_length_a"  
     "_pdbx_diffrn_merged_cell.cell_length_b"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_merged_cell.cell_volume
   _item_description.description  
;              Cell volume V in angstroms cubed.

               V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~
                          + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^

               a     = _pdbx_diffrn_merged_cell.cell_length_a
               b     = _pdbx_diffrn_merged_cell.cell_length_b
               c     = _pdbx_diffrn_merged_cell.cell_length_c
               alpha = _pdbx_diffrn_merged_cell.cell_angle_alpha
               beta  = _pdbx_diffrn_merged_cell.cell_angle_beta
               gamma = _pdbx_diffrn_merged_cell.cell_angle_gamma
;

   #
   _item.name            "_pdbx_diffrn_merged_cell.cell_volume"
   _item.category_id     pdbx_diffrn_merged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_cubed
   #
save_
#
save_pdbx_diffrn_symmetry
   _category.description     "              Data items in the category record details about the space-group symmetry."
   _category.id              pdbx_diffrn_symmetry
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_symmetry.data_section_id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
_pdbx_diffrn_symmetry.data_section_id        'ds-merged-1'
_pdbx_diffrn_symmetry.space_group_name_H-M   'P 21 21 21'
#
;

   #
save_
#
save__pdbx_diffrn_symmetry.data_section_id
   _item_description.description  "     The value of data_section_id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_symmetry.data_section_id"
   _item.category_id     pdbx_diffrn_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_symmetry.data_section_id"
   _item_linked.parent_name  "_pdbx_diffrn_data_section.id"
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_symmetry.space_group_name_H-M
   _item_description.description  "              Hermann-Mauguin space-group symbol."
   #
   _item.name            "_pdbx_diffrn_symmetry.space_group_name_H-M"
   _item.category_id     pdbx_diffrn_symmetry
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "P 1"  
     "P 1-"  
     "P 2"  
     "P 1 2 1"  
     "P 1 1 2"  
     "P 2 2 2"  
     "P 2 3"  
     "P 2 2 21"  
     "P 2 21 21"  
     "P 21"  
     "P 1 21 1"  
     "P 1 21/c 1"  
     "P 1 1 21"  
     "P 21(C)"  
     "P 21 2 21"  
     "P 21 3"  
     "P 21 21 2"  
     "P 21 21 21"  
   #
save_
#
save_pdbx_diffrn_merge_wavelength_list
   _category.description     
;              Data items in the pdbx_diffrn_merge_wavelength_list category
               record the wavelength(s) of the radiation used to measure the
               diffraction intensities in this merged data set.
;

   _category.id              pdbx_diffrn_merge_wavelength_list
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_merge_wavelength_list.id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
#
 loop_
 _pdbx_diffrn_merge_wavelength_list.id
 _pdbx_diffrn_merge_wavelength_list.wavelength
 1  0.91837
;

   #
save_
#
save__pdbx_diffrn_merge_wavelength_list.id
   _item_description.description  "       The code identifying each value of _pdbx_diffrn_merge_wavelength_list.wavelength."
   #
   _item.name            "_pdbx_diffrn_merge_wavelength_list.id"
   _item.category_id     pdbx_diffrn_merge_wavelength_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save__pdbx_diffrn_merge_wavelength_list.wavelength
   _item_description.description  "              The radiation wavelength in angstroms."
   #
   _item.name            "_pdbx_diffrn_merge_wavelength_list.wavelength"
   _item.category_id     pdbx_diffrn_merge_wavelength_list
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save_pdbx_diffrn_merge_stat
   _category.description     
;              Data items in the pdbx_diffrn_merge_stat category record details about the
               reflection data in this merged data set.
;

   _category.id              pdbx_diffrn_merge_stat
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_merge_stat.data_section_id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    _pdbx_diffrn_merge_stat.data_section_id               'ds-merge-1'
    _pdbx_diffrn_merge_stat.d_limit_high              1.32
    _pdbx_diffrn_merge_stat.d_limit_low               150.0
    _pdbx_diffrn_merge_stat.number_obs                     300000
    _pdbx_diffrn_merge_stat.number_all                     308123
    _pdbx_diffrn_merge_stat.mean_I_over_sigI_all           10.7
    _pdbx_diffrn_merge_stat.Rmerge_all                     0.069
    _pdbx_diffrn_merge_stat.Rpim_I_all                     0.033
    _pdbx_diffrn_merge_stat.CC_half_all                    0.999
    _pdbx_diffrn_merge_stat.percent_possible_obs           98.2
;

   #
save_
#
save__pdbx_diffrn_merge_stat.data_section_id
   _item_description.description  "     The value of data_section_id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_merge_stat.data_section_id"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_merge_stat.data_section_id"
   _item_linked.parent_name  "_pdbx_diffrn_data_section.id"
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_merge_stat.d_limit_high
   _item_description.description  
;              The smallest value for the interplanar spacings for
               the reflection data. This is called the highest resolution.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.d_limit_high"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_merge_stat.d_limit_low
   _item_description.description  
;              The largest value for the interplanar spacings for the
               reflection data. This is called the lowest resolution.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.d_limit_low"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_merge_stat.details
   _item_description.description  
;              A description of reflection data not covered by other data
               names.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.details"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_diffrn_merge_stat.number_all
   _item_description.description  "              The total number of reflections contributing to this data set."
   #
   _item.name            "_pdbx_diffrn_merge_stat.number_all"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_merge_stat.number_obs
   _item_description.description  "              The number of reflections satisfying the observed criteria."
   #
   _item.name            "_pdbx_diffrn_merge_stat.number_obs"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_merge_stat.observed_criterion_I_max
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as an upper limit for the value of I.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.observed_criterion_I_max"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat.observed_criterion_I_min
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as a lower limit for the value of I.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.observed_criterion_I_min"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat.observed_criterion_sigma_I
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as a multiple of the value of sigma(I).
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.observed_criterion_sigma_I"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat.percent_possible_obs
   _item_description.description  
;              The percentage of geometrically possible reflections that satisfy
               the resolution limits established by _pdbx_diffrn_merge_stat.d_limit_high and _pdbx_diffrn_merge_stat.d_limit_low and the observation limit established
                in creating this data set.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.percent_possible_obs"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat.mean_I_over_sigI_all
   _item_description.description  
;              The mean of the ratio of the symmetry-unique, merged intensity
               to its standard uncertainty for all reflections within the
               given diffraction limits
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.mean_I_over_sigI_all"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat.Rmerge_all
   _item_description.description  
;              Residual factor Rmerge for all reflections that satisfy the
               resolution limits established by _pdbx_diffrn_merge_stat.d_limit_high
               and _pdbx_diffrn_merge_stat.d_limit_low.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.Rmerge_all"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat.Rpim_I_all
   _item_description.description  
;             The precision-indicating merging R factor value Rpim,
              for merging all intensities in this data set.

              Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
                   Biol. 4, 269-275.
                   Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
                   30, 203-205.
                   Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.Rpim_I_all"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat.CC_half_all
   _item_description.description  
;             The Pearson's correlation coefficient expressed as a decimal value
              between the average intensities from randomly selected
              half-datasets.

          Ref: Karplus & Diederichs (2012), Science 336, 1030-33
;

   #
   _item.name            "_pdbx_diffrn_merge_stat.CC_half_all"
   _item.category_id     pdbx_diffrn_merge_stat
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
save_
#
save_pdbx_diffrn_merge_stat_shell
   _category.description     
;              Data items in the pdbx_diffrn_merge_stat_shell category record details about the
               reflection data in resolution shells in this merged data set.
;

   _category.id              pdbx_diffrn_merge_stat_shell
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_merge_stat_shell.ordinal_id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    _pdbx_diffrn_merge_stat_shell.ordinal_id                        1
    _pdbx_diffrn_merge_stat_shell.d_limit_high              1.32
    _pdbx_diffrn_merge_stat_shell.d_limit_low               1.60
    _pdbx_diffrn_merge_stat_shell.number_obs                     1500
    _pdbx_diffrn_merge_stat_shell.number_all                     1530
    _pdbx_diffrn_merge_stat_shell.mean_I_over_sigI_all           10.7
    _pdbx_diffrn_merge_stat_shell.Rmerge_all                     0.072
    _pdbx_diffrn_merge_stat_shell.Rpim_I_all                     0.037
    _pdbx_diffrn_merge_stat_shell.CC_half_all                    0.980
    _pdbx_diffrn_merge_stat_shell.percent_possible_obs           98.0
;

   #
save_
#
save__pdbx_diffrn_merge_stat_shell.ordinal_id
   _item_description.description  "     The value of ordinal_id uniquely identifies a resolution shell."
   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.ordinal_id"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.d_limit_high
   _item_description.description  
;              The smallest value for the interplanar spacings for
               the reflection data in the shell.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.d_limit_high"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.d_limit_low
   _item_description.description  
;              The largest value for the interplanar spacings for the
               reflection data in the shell.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.d_limit_low"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.number_all
   _item_description.description  "              The total number of reflections contributing to this resolution shell."
   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.number_all"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.number_obs
   _item_description.description  "              The number of reflections satisfying the observed criteria."
   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.number_obs"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     .  0  
     0  0  
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.observed_criterion_I_max
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as an upper limit for the value of I.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.observed_criterion_I_max"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.observed_criterion_I_min
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as a lower limit for the value of I.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.observed_criterion_I_min"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.observed_criterion_sigma_I
   _item_description.description  
;              The criterion used to classify a reflection as 'observed'
               expressed as a multiple of the value of sigma(I).
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.observed_criterion_sigma_I"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.percent_possible_obs
   _item_description.description  
;              The percentage of geometrically possible reflections that satisfy
               the resolution limits established by _pdbx_diffrn_merge_stat_shell.d_limit_high and
               _pdbx_diffrn_merge_stat_shell.d_limit_low and the observation limit established
                for this shell.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.percent_possible_obs"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     100.0  100.0  
     100.0    0.0  
       0.0    0.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.mean_I_over_sigI_all
   _item_description.description  
;              The mean of the ratio of the intensities of all reflections
               in this shell to the mean of the standard uncertainties of the
               intensities of reflections in this resoution shell.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.mean_I_over_sigI_all"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.Rmerge_all
   _item_description.description  
;              Residual factor Rmerge for all reflections that satisfy the
               limits established by _pdbx_diffrn_merge_stat_shell.d_limit_high
               and _pdbx_diffrn_merge_stat_shell.d_limit_low.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.Rmerge_all"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.Rpim_I_all
   _item_description.description  
;             The precision-indicating merging R factor value Rpim,
              for merging all intensities in this resoution shell.

              Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
                   Biol. 4, 269-275.
                   Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
                   30, 203-205.
                   Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.Rpim_I_all"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merge_stat_shell.CC_half_all
   _item_description.description  
;             The Pearson's correlation coefficient expressed as a decimal value
              between the average intensities from randomly selected
              half-sets in this shell.

          Ref: Karplus & Diederichs (2012), Science 336, 1030-33
;

   #
   _item.name            "_pdbx_diffrn_merge_stat_shell.CC_half_all"
   _item.category_id     pdbx_diffrn_merge_stat_shell
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.minimum
   _item_range.maximum
     -1.0  -1.0  
     -1.0   1.0  
      1.0   1.0  
   #
save_
#
save_pdbx_diffrn_merged_refln
   _category.description     
;              Data items in the pdbx_diffrn_merged_refln category record details about the
               merged reflection data set.
;

   _category.id              pdbx_diffrn_merged_refln
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_merged_refln.reflection_id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    loop_
    _pdbx_diffrn_merged_refln.reflection_id
    _pdbx_diffrn_merged_refln.index_h
    _pdbx_diffrn_merged_refln.index_k
    _pdbx_diffrn_merged_refln.index_l
    _pdbx_diffrn_merged_refln.F_meas_au
    _pdbx_diffrn_merged_refln.F_meas_sigma_au
    _pdbx_diffrn_merged_refln.F_calc_au
    _pdbx_diffrn_merged_refln.phase_calc
    _pdbx_diffrn_merged_refln.R_free_flag
    1    0    0    8  918.100   7.0000  2128.50   0.0000   1
    2    0    0   10  450.700   5.3000  787.600  180.000   1
    3    0    0   12  875.000   7.1000  851.000  180.000   10
    4    0    0   14  628.700   6.4000  468.400  180.000   10
    5    0    0   18  492.000   7.3000  565.200  180.000   5
    # ...
;

   #
save_
#
save__pdbx_diffrn_merged_refln.reflection_id
   _item_description.description  "           A unique identifier for each reflection."
   #
   _item.name            "_pdbx_diffrn_merged_refln.reflection_id"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save__pdbx_diffrn_merged_refln.F_calc_au
   _item_description.description  "              The calculated value of the structure factor in arbitrary units."
   #
   _item.name            "_pdbx_diffrn_merged_refln.F_calc_au"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__pdbx_diffrn_merged_refln.F_meas_au
   _item_description.description  "              The measured value of the structure factor after merging in arbitrary units."
   #
   _item.name            "_pdbx_diffrn_merged_refln.F_meas_au"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__pdbx_diffrn_merged_refln.F_meas_sigma_au
   _item_description.description  
;              The standard uncertainty (estimated standard deviation) of
                _pdbx_diffrn_merged_refln.F_meas in arbitrary units.
;

   #
   _item.name            "_pdbx_diffrn_merged_refln.F_meas_sigma_au"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  arbitrary
   #
save_
#
save__pdbx_diffrn_merged_refln.fom
   _item_description.description  "              The figure of merit m for this reflection."
   #
   _item.name            "_pdbx_diffrn_merged_refln.fom"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merged_refln.index_h
   _item_description.description  
;              Miller index h of the reflection. The values of the Miller
               indices in this category must correspond to the cell
               defined by cell lengths and cell angles in the pdbx_diffrn_merged_cell category.
;

   #
   _item.name            "_pdbx_diffrn_merged_refln.index_h"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_merged_refln.index_k"  
     "_pdbx_diffrn_merged_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_merged_refln.index_k
   _item_description.description  
;              Miller index k of the reflection. The values of the Miller
               indices in this category must correspond to the cell
               defined by cell lengths and cell angles in the pdbx_diffrn_merged_cell category.
;

   #
   _item.name            "_pdbx_diffrn_merged_refln.index_k"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_merged_refln.index_h"  
     "_pdbx_diffrn_merged_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_merged_refln.index_l
   _item_description.description  
;              Miller index l of the reflection. The values of the Miller
               indices in this category must correspond to the cell
               defined by cell lengths and cell angles in the pdbx_diffrn_merged_cell category.
;

   #
   _item.name            "_pdbx_diffrn_merged_refln.index_l"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_merged_refln.index_h"  
     "_pdbx_diffrn_merged_refln.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_merged_refln.intensity_calc
   _item_description.description  
;              The calculated value of the intensity in the same units as
               _pdbx_diffrn_merged_refln.intensity_meas.
;

   #
   _item.name            "_pdbx_diffrn_merged_refln.intensity_calc"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merged_refln.intensity_meas
   _item_description.description  "              The measured value of the intensity."
   #
   _item.name            "_pdbx_diffrn_merged_refln.intensity_meas"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merged_refln.intensity_sigma
   _item_description.description  
;              The standard uncertainty (derived from measurement) of the
               intensity in the same units as _pdbx_diffrn_merged_refln.intensity_meas.
;

   #
   _item.name            "_pdbx_diffrn_merged_refln.intensity_sigma"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merged_refln.status
   _item_description.description  
;              Classification of a reflection so as to indicate its status with
               respect to inclusion in the refinement and the calculation of
               R factors.

               The current flags definitions are included but these should
               be reviewed and/or updated as required.

               DEPRECATED CODE
;

   #
   _item.name            "_pdbx_diffrn_merged_refln.status"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     o  
;                                     satisfies _refine.ls_d_res_high,
                                      satisfies _refine.ls_d_res_low,
                                      observed by _reflns.observed_criterion,
                                      not flagged as systematically absent,
                                      not flagged as unreliable
;
  
     <  
;                                     satisfies _refine.ls_d_res_high,
                                      satisfies _refine.ls_d_res_low,
                                      unobserved by _reflns.observed_criterion,
                                      not flagged as systematically absent,
                                      not flagged as unreliable
;
  
     -  "systematically absent reflection"  
     x  "unreliable measurement -- not used"  
     h  "does not satisfy _refine.ls_d_res_high"  
     l  "does not satisfy _refine.ls_d_res_low"  
     f  
;                                     satisfies _refine.ls_d_res_high,
                                      satisfies _refine.ls_d_res_low,
                                      observed by _reflns.observed_criterion,
                                      not flagged as systematically absent,
                                      not flagged as unreliable,
                                      excluded from refinement so as to be
                                      included in the calculation of a 'free' R
                                      factor
;
  
   #
save_
#
save__pdbx_diffrn_merged_refln.R_free_flag
   _item_description.description  
;              The R-free flag originally assigned to the reflection.  The convention used for
               labeling the work and test sets differs depending on choice of data processing
               software and refinement program.
;

   #
   _item.name            "_pdbx_diffrn_merged_refln.R_free_flag"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_merged_refln.phase_calc
   _item_description.description  "              The calculated structure-factor phase in degrees."
   #
   _item.name            "_pdbx_diffrn_merged_refln.phase_calc"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_merged_refln.phase_meas
   _item_description.description  "              The measured structure-factor phase in degrees."
   #
   _item.name            "_pdbx_diffrn_merged_refln.phase_meas"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_merged_refln.FWT
   _item_description.description  "  The weighted structure factor amplitude for the 2mFo-DFc map."
   #
   _item.name            "_pdbx_diffrn_merged_refln.FWT"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merged_refln.PHWT
   _item_description.description  "  The weighted phase for the 2mFo-DFc map."
   #
   _item.name            "_pdbx_diffrn_merged_refln.PHWT"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merged_refln.DELFWT
   _item_description.description  "  The weighted structure factor amplitude for the mFo-DFc map."
   #
   _item.name            "_pdbx_diffrn_merged_refln.DELFWT"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_merged_refln.DELPHWT
   _item_description.description  "  The weighted phase for the mFo-DFc map."
   #
   _item.name            "_pdbx_diffrn_merged_refln.DELPHWT"
   _item.category_id     pdbx_diffrn_merged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save_pdbx_diffrn_merge_crystal_list
   _category.description     
;             The pdbx_diffrn_merge_crystal_list category lists the identities
              of the crystal samples on which diffraction measurements were
              obtained to make this merged data set.
;

   _category.id              pdbx_diffrn_merge_crystal_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_diffrn_merge_crystal_list.data_section_id"  
     "_pdbx_diffrn_merge_crystal_list.crystal_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    loop_
    _pdbx_diffrn_merge_crystal_list.data_section_id
    _pdbx_diffrn_merge_crystal_list.crystal_id
    'ds-unmerged-1'  1
    'ds-unmerged-2'  1
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_merge_crystal_list
   #
save_
#
save__pdbx_diffrn_merge_crystal_list.data_section_id
   _item_description.description  "     The value of data_section_id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_merge_crystal_list.data_section_id"
   _item.category_id     pdbx_diffrn_merge_crystal_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_merge_crystal_list.data_section_id"
   _item_linked.parent_name  "_pdbx_diffrn_data_section_index.parent_data_section_id"
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_merge_crystal_list.crystal_id
   _item_description.description  "     The value of crystal_id uniquely identifies a crystal sample within a data section."
   #
   _item.name            "_pdbx_diffrn_merge_crystal_list.crystal_id"
   _item.category_id     pdbx_diffrn_merge_crystal_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save_pdbx_diffrn_merge_image_list
   _category.description     
;             The pdbx_diffrn_merge_image_list category lists the image locations
              (spots) on each crystal on which diffraction measurements were
              obtained to make this merged data set.
;

   _category.id              pdbx_diffrn_merge_image_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_diffrn_merge_image_list.data_section_id"  
     "_pdbx_diffrn_merge_image_list.crystal_id"  
     "_pdbx_diffrn_merge_image_list.image_id_begin"  
     "_pdbx_diffrn_merge_image_list.image_id_end"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    loop_
    _pdbx_diffrn_merge_image_list.data_section_id
    _pdbx_diffrn_merge_image_list.crystal_id
    _pdbx_diffrn_merge_image_list.image_id_begin
    _pdbx_diffrn_merge_image_list.image_id_end
    'ds-unmerged-1'  1  1    10
    'ds-unmerged-1'  1  11  100
    'ds-unmerged-2'  1  1   100
    'ds-unmerged-2'  1  101 150
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_merge_image_list
   #
save_
#
save__pdbx_diffrn_merge_image_list.data_section_id
   _item_description.description  "     The value of data_section_id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_merge_image_list.data_section_id"
   _item.category_id     pdbx_diffrn_merge_image_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_merge_image_list.data_section_id"
   _item_linked.parent_name  "_pdbx_diffrn_data_section_index.parent_data_section_id"
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_merge_image_list.crystal_id
   _item_description.description  "     The value of crystal_id uniquely identifies a crystal sample within a data section."
   #
   _item.name            "_pdbx_diffrn_merge_image_list.crystal_id"
   _item.category_id     pdbx_diffrn_merge_image_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_diffrn_merge_image_list.crystal_id"
   _item_linked.parent_name  "_pdbx_diffrn_merge_crystal_list.crystal_id"
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_merge_image_list.image_id_begin
   _item_description.description  "     The initial value of a range of image_id values."
   #
   _item.name            "_pdbx_diffrn_merge_image_list.image_id_begin"
   _item.category_id     pdbx_diffrn_merge_image_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_merge_image_list.image_id_end
   _item_description.description  "      The initial value of a range of image_id values."
   #
   _item.name            "_pdbx_diffrn_merge_image_list.image_id_end"
   _item.category_id     pdbx_diffrn_merge_image_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  100
   #
save_
#
save_pdbx_diffrn_merge_rejected_list
   _category.description     
;             The pdbx_diffrn_merge_rejected_list category lists the rejected reflections
              from the image spots from the crystals from the parent data set used to make
              this merged data set.
;

   _category.id              pdbx_diffrn_merge_rejected_list
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_diffrn_merge_rejected_list.data_section_id"  
     "_pdbx_diffrn_merge_rejected_list.reflection_id"  
     "_pdbx_diffrn_merge_rejected_list.image_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
   loop_
    _pdbx_diffrn_merge_rejected_list.data_section_id
    _pdbx_diffrn_merge_rejected_list.reflection_id
    _pdbx_diffrn_merge_rejected_list.image_id
    _pdbx_diffrn_merge_rejected_list.details
    'ds-unmerged-1'  1  1  'intensity outlier'
    'ds-unmerged-1'  2  1  'intensity outlier'
    'ds-unmerged-2'  5  1  'intensity outlier'

;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_merge_rejected_list
   #
save_
#
save__pdbx_diffrn_merge_rejected_list.data_section_id
   _item_description.description  "     The value of data_section_id uniquely identifies a data section."
   #
   _item.name            "_pdbx_diffrn_merge_rejected_list.data_section_id"
   _item.category_id     pdbx_diffrn_merge_rejected_list
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_linked.child_name   "_pdbx_diffrn_merge_rejected_list.data_section_id"
   _item_linked.parent_name  "_pdbx_diffrn_data_section_index.parent_data_section_id"
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_merge_rejected_list.reflection_id
   _item_description.description  "     The value of reflection_id uniquely identifies a reflection in the parent data section."
   #
   _item.name            "_pdbx_diffrn_merge_rejected_list.reflection_id"
   _item.category_id     pdbx_diffrn_merge_rejected_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_merge_rejected_list.image_id
   _item_description.description  "     The value of image_id uniquely identifies a location (spot) on a crystal sample."
   #
   _item.name            "_pdbx_diffrn_merge_rejected_list.image_id"
   _item.category_id     pdbx_diffrn_merge_rejected_list
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_merge_rejected_list.details
   _item_description.description  "     Explanation for the rejected reflection."
   #
   _item.name            "_pdbx_diffrn_merge_rejected_list.details"
   _item.category_id     pdbx_diffrn_merge_rejected_list
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "intensity outlier"
   #
save_
#
save_pdbx_diffrn_unmerged_cell
   _category.description     
;              Data items in the pdbx_diffrn_unmerged_cell category record details about the
               crystallographic cell parameters for this unmerged data set
;

   _category.id              pdbx_diffrn_unmerged_cell
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_unmerged_cell.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    #
    loop_
    _pdbx_diffrn_unmerged_cell.ordinal
    _pdbx_diffrn_unmerged_cell.crystal_id
    _pdbx_diffrn_unmerged_cell.wavelength
    _pdbx_diffrn_unmerged_cell.cell_length_a
    _pdbx_diffrn_unmerged_cell.cell_length_b
    _pdbx_diffrn_unmerged_cell.cell_length_c
    _pdbx_diffrn_unmerged_cell.cell_angle_alpha
    _pdbx_diffrn_unmerged_cell.cell_angle_beta
    _pdbx_diffrn_unmerged_cell.cell_angle_gamma
    _pdbx_diffrn_unmerged_cell.Bravais_lattice
    1 1 .91837  51.3940 109.0130 137.3070 90.000 90.000 90.000 'oP'
    2 2 .91837  51.3940 109.0130 137.3070 90.000 90.000 90.000 'oP'
    # ...  abbreviated ...
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_unmerged_cell
   #
save_
#
save__pdbx_diffrn_unmerged_cell.ordinal
   _item_description.description  "     Ordinal index for the admin section."
   #
   _item.name            "_pdbx_diffrn_unmerged_cell.ordinal"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_unmerged_cell.crystal_id
   _item_description.description  "     The value of crystal_id uniquely identifies a crystal sample within a data section."
   #
   _item.name            "_pdbx_diffrn_unmerged_cell.crystal_id"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_unmerged_cell.wavelength
   _item_description.description  "              The radiation wavelength in angstroms."
   #
   _item.name            "_pdbx_diffrn_unmerged_cell.wavelength"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  yes
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_unmerged_cell.cell_angle_alpha
   _item_description.description  "              Unit-cell angle alpha in degrees."
   #
   _item.name            "_pdbx_diffrn_unmerged_cell.cell_angle_alpha"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_unmerged_cell.cell_angle_beta"  
     "_pdbx_diffrn_unmerged_cell.cell_angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_unmerged_cell.cell_angle_beta
   _item_description.description  "              Unit-cell angle beta in degrees."
   #
   _item.name            "_pdbx_diffrn_unmerged_cell.cell_angle_beta"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_unmerged_cell.cell_angle_alpha"  
     "_pdbx_diffrn_unmerged_cell.cell_angle_gamma"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_unmerged_cell.cell_angle_gamma
   _item_description.description  "              Unit-cell angle gamma in degrees."
   #
   _item.name            "_pdbx_diffrn_unmerged_cell.cell_angle_gamma"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  no
   #
   _item_default.value  90.0
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_unmerged_cell.cell_angle_alpha"  
     "_pdbx_diffrn_unmerged_cell.cell_angle_beta"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     180.0  180.0  
     180.0    0.0  
       0.0    0.0  
   #
   _item_sub_category.id  cell_angle
   #
   _item_type.code  float
   #
   _item_type_conditions.code  esd
   #
   _item_units.code  degrees
   #
save_
#
save__pdbx_diffrn_unmerged_cell.cell_length_a
   _item_description.description  "              Unit-cell length a in angstroms."
   #
   _item.name            "_pdbx_diffrn_unmerged_cell.cell_length_a"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_unmerged_cell.cell_length_b"  
     "_pdbx_diffrn_unmerged_cell.cell_length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_unmerged_cell.cell_length_b
   _item_description.description  "              Unit-cell length b reported in angstroms."
   #
   _item.name            "_pdbx_diffrn_unmerged_cell.cell_length_b"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_unmerged_cell.cell_length_a"  
     "_pdbx_diffrn_unmerged_cell.cell_length_c"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_unmerged_cell.cell_length_c
   _item_description.description  "              Unit-cell length c reported in angstroms."
   #
   _item.name            "_pdbx_diffrn_unmerged_cell.cell_length_c"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_unmerged_cell.cell_length_a"  
     "_pdbx_diffrn_unmerged_cell.cell_length_b"  
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_sub_category.id  cell_length
   #
   _item_type.code  float
   #
   _item_units.code  angstroms
   #
save_
#
save__pdbx_diffrn_unmerged_cell.cell_volume
   _item_description.description  
;              Cell volume V in angstroms cubed.

               V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~
                          + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^

               a     = _pdbx_diffrn_unmerged_cell.cell_length_a
               b     = _pdbx_diffrn_unmerged_cell.cell_length_b
               c     = _pdbx_diffrn_unmerged_cell.cell_length_c
               alpha = _pdbx_diffrn_unmerged_cell.cell_angle_alpha
               beta  = _pdbx_diffrn_unmerged_cell.cell_angle_beta
               gamma = _pdbx_diffrn_unmerged_cell.cell_angle_gamma
;

   #
   _item.name            "_pdbx_diffrn_unmerged_cell.cell_volume"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
   _item_type.code  float
   #
   _item_units.code  angstroms_cubed
   #
save_
#
save__pdbx_diffrn_unmerged_cell.Bravais_lattice
   _item_description.description  
;              The Bravais lattice.

One of the Bravais lattice types defined in International Tables for Crystallography (2006). Vol. A, Table 9.2.5.1, p. 753
using the 2-letter symbols.
;

   #
   _item.name            "_pdbx_diffrn_unmerged_cell.Bravais_lattice"
   _item.category_id     pdbx_diffrn_unmerged_cell
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     cF  
     hR  
     cP  
     cI  
     tI  
     oI  
     mC  
     tP  
     hP  
     oC  
     oF  
     aP  
     oP  
     mI  
   #
save_
#
save_pdbx_diffrn_scan
   _category.description     
;              Data items in the pdbx_diffrn_scan category record details of
               individual scans. Each scan consists of a contiguous series of
               images related by an axis of rotation.
;

   _category.id              pdbx_diffrn_scan
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_scan.scan_id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    #
     loop_
    _pdbx_diffrn_scan.scan_id
    _pdbx_diffrn_scan.crystal_id
    _pdbx_diffrn_scan.image_id_begin
    _pdbx_diffrn_scan.image_id_end
    _pdbx_diffrn_scan.scan_angle_begin
    _pdbx_diffrn_scan.scan_angle_end
    1  1  1   720  0.  360.
    2  2  1   720  0.  360.
    # ... abbreviated ...
;

   #
save_
#
save__pdbx_diffrn_scan.scan_id
   _item_description.description  "           A unique identifier for each scan."
   #
   _item.name            "_pdbx_diffrn_scan.scan_id"
   _item.category_id     pdbx_diffrn_scan
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save__pdbx_diffrn_scan.crystal_id
   _item_description.description  "           The crystal identifier."
   #
   _item.name            "_pdbx_diffrn_scan.crystal_id"
   _item.category_id     pdbx_diffrn_scan
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save__pdbx_diffrn_scan.image_id_begin
   _item_description.description  "     The initial value of a range of image_id values."
   #
   _item.name            "_pdbx_diffrn_scan.image_id_begin"
   _item.category_id     pdbx_diffrn_scan
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_scan.image_id_end
   _item_description.description  "     The terminal value of a range of image_id values."
   #
   _item.name            "_pdbx_diffrn_scan.image_id_end"
   _item.category_id     pdbx_diffrn_scan
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  100
   #
save_
#
save__pdbx_diffrn_scan.scan_angle_begin
   _item_description.description  "     The initial value of the scan angle value."
   #
   _item.name            "_pdbx_diffrn_scan.scan_angle_begin"
   _item.category_id     pdbx_diffrn_scan
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_scan.scan_angle_end
   _item_description.description  "     The terminal value of the scan angle value."
   #
   _item.name            "_pdbx_diffrn_scan.scan_angle_end"
   _item.category_id     pdbx_diffrn_scan
   _item.mandatory_code  yes
   #
   _item_type.code  float
   #
   _item_units.code  degrees
   #
   _item_examples.case  100
   #
save_
#
save_pdbx_diffrn_unmerged_refln
   _category.description     
;              Data items in the pdbx_diffrn_unmerged_refln category record details about an
               unmerged reflection data set.
;

   _category.id              pdbx_diffrn_unmerged_refln
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_diffrn_unmerged_refln.reflection_id"
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    #
     loop_
    _pdbx_diffrn_unmerged_refln.reflection_id
    _pdbx_diffrn_unmerged_refln.image_id_begin
    _pdbx_diffrn_unmerged_refln.image_id_end
    _pdbx_diffrn_unmerged_refln.scan_id
    _pdbx_diffrn_unmerged_refln.index_h
    _pdbx_diffrn_unmerged_refln.index_k
    _pdbx_diffrn_unmerged_refln.index_l
    _pdbx_diffrn_unmerged_refln.intensity_sum
    _pdbx_diffrn_unmerged_refln.intensity_sum_sigma
    _pdbx_diffrn_unmerged_refln.scan_angle_reflection
    _pdbx_diffrn_unmerged_refln.scale_value
    1  1  2  1   0    0    5     28.800  264.700  3.51 0.90
    # ... abbreviated ...
;

   #
save_
#
save__pdbx_diffrn_unmerged_refln.reflection_id
   _item_description.description  "           A unique identifier for each reflection."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.reflection_id"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save__pdbx_diffrn_unmerged_refln.scan_id
   _item_description.description  "           A unique identifier for a scan."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.scan_id"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_linked.child_name   "_pdbx_diffrn_unmerged_refln.scan_id"
   _item_linked.parent_name  "_pdbx_diffrn_scan.scan_id"
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save__pdbx_diffrn_unmerged_refln.image_id_begin
   _item_description.description  "     The initial value of a range of image_id values."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.image_id_begin"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_unmerged_refln.image_id_end
   _item_description.description  "     The terminal value of a range of image_id values."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.image_id_end"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_diffrn_unmerged_refln.index_h
   _item_description.description  
;              Miller index h of the reflection. The values of the Miller
               indices in this category must correspond to the cell
               defined by cell lengths and cell angles in the pdbx_diffrn_unmerged_cell category.
;

   #
   _item.name            "_pdbx_diffrn_unmerged_refln.index_h"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_unmerged_refln.index_k"  
     "_pdbx_diffrn_unmerged_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_unmerged_refln.index_k
   _item_description.description  
;              Miller index k of the reflection. The values of the Miller
               indices in this category must correspond to the cell
               defined by cell lengths and cell angles in the pdbx_diffrn_unmerged_cell category.
;

   #
   _item.name            "_pdbx_diffrn_unmerged_refln.index_k"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_unmerged_refln.index_h"  
     "_pdbx_diffrn_unmerged_refln.index_l"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_unmerged_refln.index_l
   _item_description.description  
;              Miller index l of the reflection. The values of the Miller
               indices in this category must correspond to the cell
               defined by cell lengths and cell angles in the pdbx_diffrn_unmerged_cell category.
;

   #
   _item.name            "_pdbx_diffrn_unmerged_refln.index_l"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  yes
   #
   loop_
   _item_dependent.dependent_name
     "_pdbx_diffrn_unmerged_refln.index_h"  
     "_pdbx_diffrn_unmerged_refln.index_k"  
   #
   _item_sub_category.id  miller_index
   #
   _item_type.code  int
   #
save_
#
save__pdbx_diffrn_unmerged_refln.intensity_meas
   _item_description.description  "              The measured value of the intensity."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.intensity_meas"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_unmerged_refln.intensity_sigma
   _item_description.description  
;              The standard uncertainty (derived from measurement) of the
               intensity in the same units as _pdbx_diffrn_unmerged_refln.intensity_meas.
;

   #
   _item.name            "_pdbx_diffrn_unmerged_refln.intensity_sigma"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_unmerged_refln.intensity_profile
   _item_description.description  "              The intensity obtained from profile."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.intensity_profile"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_unmerged_refln.intensity_profile_sigma
   _item_description.description  
;              The standard uncertainty (derived from profile) of the
               intensity in the same units as _pdbx_diffrn_unmerged_refln.intensity_profile.
;

   #
   _item.name            "_pdbx_diffrn_unmerged_refln.intensity_profile_sigma"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_unmerged_refln.intensity_sum
   _item_description.description  "              The intensity obtained from summation."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.intensity_sum"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_unmerged_refln.intensity_sum_sigma
   _item_description.description  
;              The standard uncertainty (derived from summation) of the
               intensity in the same units as _pdbx_diffrn_unmerged_refln.intensity_sum.
;

   #
   _item.name            "_pdbx_diffrn_unmerged_refln.intensity_sum_sigma"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_unmerged_refln.scan_angle_reflection
   _item_description.description  "              The predicted centroid position of the scan angle for the reflection."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.scan_angle_reflection"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_diffrn_unmerged_refln.partiality
   _item_description.description  "              The partiality value for the reflection."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.partiality"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   loop_
   _item_range.maximum
   _item_range.minimum
     1.0  1.0  
     1.0  0.0  
     0.0  0.0  
   #
save_
#
save__pdbx_diffrn_unmerged_refln.scale_value
   _item_description.description  "              The scale value applied to this reflection."
   #
   _item.name            "_pdbx_diffrn_unmerged_refln.scale_value"
   _item.category_id     pdbx_diffrn_unmerged_refln
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.maximum  .
   _item_range.minimum  0.0
   #
save_
#
save_pdbx_diffrn_data_section_correspondence
   _category.description     
;             The pdbx_diffrn_data_section_correspondence category records the correspondences
              between diffraction data sets references in PDB coordinate entry files and
              the data sections diffraction data files.
;

   _category.id              pdbx_diffrn_data_section_correspondence
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_diffrn_data_section_correspondence.diffrn_id"  
     "_pdbx_diffrn_data_section_correspondence.data_section_id"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    #
     loop_
    _pdbx_diffrn_data_section_correspondence.diffrn_id
    _pdbx_diffrn_data_section_correspondence.data_section_id
    1 'ds-merged-1'
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_data_section_correspondence
   #
save_
#
save__pdbx_diffrn_data_section_correspondence.data_section_id
   _item_description.description  
;     The value of _pdbx_diffrn_data_section_correspondence.data_section_id uniquely identifies
      a data section in a diffraction data file.
;

   #
   _item.name            "_pdbx_diffrn_data_section_correspondence.data_section_id"
   _item.category_id     pdbx_diffrn_data_section_correspondence
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_data_section_correspondence.diffrn_id
   _item_description.description  
;     The value of _pdbx_diffrn_data_section_correspondence.diffrn_id uniquely identifies
      a diffraction data set in a PDB coordinate model data file.
;

   #
   _item.name            "_pdbx_diffrn_data_section_correspondence.diffrn_id"
   _item.category_id     pdbx_diffrn_data_section_correspondence
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save_pdbx_diffrn_data_section_contents
   _category.description     
;             The pdbx_diffrn_data_section_contents category records the correspondences
              between diffraction data sets references in PDB coordinate entry files and
              the data sections diffraction data files.
;

   _category.id              pdbx_diffrn_data_section_contents
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_diffrn_data_section_contents.data_section_id"  
     "_pdbx_diffrn_data_section_contents.content_type"  
   #
   loop_
   _category_group.id
     inclusive_group        
     pdbx_group             
     refln_group            
     diffrn_data_set_group  
   #
   _category_examples.case  
;
    #
    #
    loop_
    _pdbx_diffrn_data_section_contents.data_section_id
    _pdbx_diffrn_data_section_contents.content_type
    'ds-merged-1'   'X-ray structure factor amplitudes'
    'ds-merged-1'   'X-ray calculated amplitudes'
;

   #
   _pdbx_category_context.type         WWPDB_DIFFRN_DATA
   _pdbx_category_context.category_id  pdbx_diffrn_data_section_contents
   #
save_
#
save__pdbx_diffrn_data_section_contents.data_section_id
   _item_description.description  
;     The value of _pdbx_diffrn_data_section_contents.data_section_id uniquely identifies
      a data section in a diffraction data file.
;

   #
   _item.name            "_pdbx_diffrn_data_section_contents.data_section_id"
   _item.category_id     pdbx_diffrn_data_section_contents
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  ds-merged-1
   #
save_
#
save__pdbx_diffrn_data_section_contents.content_type
   _item_description.description  
;     The value of _pdbx_diffrn_data_section_contents.content_type uniquely identifies
      a data section in a diffraction data file.
;

   #
   _item.name            "_pdbx_diffrn_data_section_contents.content_type"
   _item.category_id     pdbx_diffrn_data_section_contents
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "X-ray structure factor amplitudes"
   #
   loop_
   _item_enumeration.value
     "X-ray structure factor amplitudes"  
     "X-ray calculated amplitudes"  
     "X-ray calculated phases"  
     "X-ray unmerged intensities"  
     "X-ray experimental phases"  
     "X-ray density modified experimental phases"  
     "X-ray structure factor amplitudes"  
     "X-ray intensity(+)"  
     "X-ray intensity(-)"  
     "X-ray 2FO-FC map coeff"  
     "X-ray FO-FC map coeff"  
     "X-ray structure factor intensities, unmerged"  
     "X-ray FEM map coeff"  
     "X-ray structure factor amplitudes"  
     "X-ray calculated amplitudes"  
     "X-ray calculated phases"  
     "X-ray 2FOFC map coefficients"  
     "X-ray FOM, X-ray batch flag from mtz"  
     "X-ray R-free set flag"  
     "Neutron structure factor amplitudes"  
     "Electron structure factor amplitudes"  
   #
save_
#
save_pdbx_data_section_audit
   _category.description     
;              Data items in the pdbx_data_section_audit category records
               the status and tracking information for this data section.
;

   _category.id              pdbx_data_section_audit
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_data_section_audit.data_section_id"  
     "_pdbx_data_section_audit.date"  
     "_pdbx_data_section_audit.action_type"  
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.case  
;
    loop_
    _pdbx_data_section_audit.data_section_id
    _pdbx_data_section_audit.date
    _pdbx_data_section_audit.version
    _pdbx_data_section_audit.processing_site
    _pdbx_data_section_audit.action_type
    _pdbx_data_section_audit.annotator
     'DIFFRN-PDB_00001ABC' 2016-10-01 1.0  RCSB  'Initial release'    JW
;

   #
save_
#
save__pdbx_data_section_audit.data_section_id
   _item_description.description  
;     The value of _pdbx_diffrn_data_section_contents.data_section_id uniquely identifies
      a data section in a data file.
;

   #
   _item.name            "_pdbx_data_section_audit.data_section_id"
   _item.category_id     pdbx_data_section_audit
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  DIFFRN-PDB_00001ABC
   #
save_
#
save__pdbx_data_section_audit.date
   _item_description.description  "              The date associated with this audit record."
   #
   _item.name            "_pdbx_data_section_audit.date"
   _item.category_id     pdbx_data_section_audit
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
save_
#
save__pdbx_data_section_audit.annotator
   _item_description.description  "              The initials of the annotator creating of modifying the component."
   #
   _item.name            "_pdbx_data_section_audit.annotator"
   _item.category_id     pdbx_data_section_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     JY  
     JB  
     RA  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_data_section_audit.annotator"
   #
save_
#
save__pdbx_data_section_audit.processing_site
   _item_description.description  "              An identifier for the wwPDB site creating or modifying the component."
   #
   _item.name            "_pdbx_data_section_audit.processing_site"
   _item.category_id     pdbx_data_section_audit
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     RCSB  
     PDBE  
     PDBJ  
     BMRB  
   #
save_
#
save__pdbx_data_section_audit.details
   _item_description.description  "              Additional details decribing this change."
   #
   _item.name            "_pdbx_data_section_audit.details"
   _item.category_id     pdbx_data_section_audit
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Added content type."
   #
save_
#
save__pdbx_data_section_audit.action_type
   _item_description.description  "              The action associated with this audit record."
   #
   _item.name            "_pdbx_data_section_audit.action_type"
   _item.category_id     pdbx_data_section_audit
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_enumeration.value   "Initial release"
   _item_enumeration.detail  .
   #
save_
#
save__pdbx_data_section_audit.version
   _item_description.description  
;              The value of _pdbx_data_section_audit.version must uniquely identify a record
               in the PDBX_DATA_SECTION_AUDIT list.
;

   #
   _item.name            "_pdbx_data_section_audit.version"
   _item.category_id     pdbx_data_section_audit
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1.0
   #
save_
#
save_pdbx_biocurator_comment
   _category.description     "       Records wwPDB Biocurator comments on selected content areas of the entry."
   _category.id              pdbx_biocurator_comment
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_biocurator_comment.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_biocurator_comment.ordinal
    _pdbx_biocurator_comment.content_type
    _pdbx_biocurator_comment.details
    1  validation 'Poor RSR of ligand PDQ is due to mobile head group'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_biocurator_comment
   #
save_
#
save__pdbx_biocurator_comment.ordinal
   _item_description.description  "     Uniquely identifies a pdbx_biocurator_comment record."
   #
   _item.name            "_pdbx_biocurator_comment.ordinal"
   _item.category_id     pdbx_biocurator_comment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_biocurator_comment.content_type
   _item_description.description  "       Identifies content that the editor comment applies to."
   #
   _item.name            "_pdbx_biocurator_comment.content_type"
   _item.category_id     pdbx_biocurator_comment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     validation  
     assembly    
   #
save_
#
save__pdbx_biocurator_comment.details
   _item_description.description  "       This data item describes the editorial content of this entry."
   #
   _item.name            "_pdbx_biocurator_comment.details"
   _item.category_id     pdbx_biocurator_comment
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_depositor_comment
   _category.description     "       Records wwPDB Biocurator comments on selected content areas of the entry."
   _category.id              pdbx_depositor_comment
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_depositor_comment.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 -
;

   _category_examples.case    
;
    loop_
    _pdbx_depositor_comment.ordinal
    _pdbx_depositor_comment.content_type
    _pdbx_depositor_comment.details
    1  validation 'Model geometry is strained in the vicinity of binding site'
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_depositor_comment
   #
save_
#
save__pdbx_depositor_comment.ordinal
   _item_description.description  "     Uniquely identifies a pdbx_depositor_comment record."
   #
   _item.name            "_pdbx_depositor_comment.ordinal"
   _item.category_id     pdbx_depositor_comment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_depositor_comment.content_type
   _item_description.description  "       Identifies content that the editor comment applies to."
   #
   _item.name            "_pdbx_depositor_comment.content_type"
   _item.category_id     pdbx_depositor_comment
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.value
     validation  
     assembly    
   #
save_
#
save__pdbx_depositor_comment.details
   _item_description.description  "       This data item describes the editorial content of this entry."
   #
   _item.name            "_pdbx_depositor_comment.details"
   _item.category_id     pdbx_depositor_comment
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_binding_assay
   _category.description     
;              Data items in the pdbx_binding_assay category record the results
              of ligand binding assays.
;

   _category.id              pdbx_binding_assay
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_binding_assay.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     chem_comp_group  
     pdbx_group       
   #
   _category_examples.detail  
;
    Example 1 - binding assay
;

   _category_examples.case    
;
loop_
_pdbx_binding_assay.id
_pdbx_binding_assay.target_sequence_one_letter_code
_pdbx_binding_assay.ligand_descriptor_type
_pdbx_binding_assay.ligand_descriptor
_pdbx_binding_assay.assay_type
_pdbx_binding_assay.assay_value_type
_pdbx_binding_assay.assay_value
_pdbx_binding_assay.assay_pH
_pdbx_binding_assay.assay_temperature
_pdbx_binding_assay.details
 1 'MARNDQ.....'  SMILES   'Cc1cccc(c1)C1COc2cc(O)c(O)cc2C1' 'competitive binding' IC50 8300.0  6.4  298. .
;

   #
   _pdbx_category_context.type         WWPDB_LOCAL
   _pdbx_category_context.category_id  pdbx_binding_assay
   #
save_
#
save__pdbx_binding_assay.id
   _item_description.description  "              A unique identifier for the binding assay record."
   #
   _item.name            "_pdbx_binding_assay.id"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_binding_assay.target_sequence_one_letter_code
   _item_description.description  
;              Chemical sequence expressed as string of one-letter
               amino acid codes. Modifications and non-standard
               amino acids are coded as X.
;

   #
   _item.name            "_pdbx_binding_assay.target_sequence_one_letter_code"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  
;
A  for alanine or adenine
B  for ambiguous asparagine/aspartic-acid
R  for arginine
N  for asparagine
D  for aspartic-acid
C  for cysteine or cystine or cytosine
Q  for glutamine
E  for glutamic-acid
Z  for ambiguous glutamine/glutamic acid
G  for glycine or guanine
H  for histidine
I  for isoleucine
L  for leucine
K  for lysine
M  for methionine
F  for phenylalanine
P  for proline
S  for serine
T  for threonine or thymine
W  for tryptophan
Y  for tyrosine
V  for valine
U  for uracil
O  for water
X  for other
;

   #
save_
#
save__pdbx_binding_assay.ligand_descriptor
   _item_description.description  
;              This data item contains the ligand descriptor value for this
               component.
;

   #
   _item.name            "_pdbx_binding_assay.ligand_descriptor"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save__pdbx_binding_assay.ligand_descriptor_type
   _item_description.description  "              This data item contains the ligand descriptor type."
   #
   _item.name            "_pdbx_binding_assay.ligand_descriptor_type"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  yes
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     SMILES_CANONICAL  "Canonical SMILES descriptor"  
     SMILES            "SMILES descriptor"  
     InChI             "InChI descriptor"  
     InChIKey          "InChI descriptor- hash key form"  
   #
save_
#
save__pdbx_binding_assay.assay_type
   _item_description.description  "              The type of binding assay performed."
   #
   _item.name            "_pdbx_binding_assay.assay_type"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     "competitive binding"  
     "functional antagonist"  
     "saturation binding"  
     "fluorescence polarization"  
     "fluorescence resonance energy transfer"  
     "surface plasmon resonance"  
   #
save_
#
save__pdbx_binding_assay.assay_value_type
   _item_description.description  "              The type of measurement or value determined by the assay."
   #
   _item.name            "_pdbx_binding_assay.assay_value_type"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.value
   _item_enumeration.detail
     IC50  "half maximal inhibitory concentration (nM)"  
     EC50  "half maximal effective concentration  (nM)"  
     Ki    "binding  inhibitory constant (nM)"  
     Kd    "binding dissociation constant (nM)"  
   #
save_
#
save__pdbx_binding_assay.assay_value
   _item_description.description  "              The value measured or determined by the assay."
   #
   _item.name            "_pdbx_binding_assay.assay_value"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
save_
#
save__pdbx_binding_assay.assay_pH
   _item_description.description  "              The pH value at which the assay was performed."
   #
   _item.name            "_pdbx_binding_assay.assay_pH"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_range.minimum  0.0
   _item_range.maximum  14.0
   #
save_
#
save__pdbx_binding_assay.assay_temperature
   _item_description.description  "              The temperature (Kelvins) at which the assay was performed."
   #
   _item.name            "_pdbx_binding_assay.assay_temperature"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  no
   #
   _item_type.code  float
   #
   _item_units.code  kelvins
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  0.0  
     0.0  0.0  
   #
save_
#
save__pdbx_binding_assay.details
   _item_description.description  "              Details about this binding assay."
   #
   _item.name            "_pdbx_binding_assay.details"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_binding_assay.auth_comp_id
   _item_description.description  
;
               The author provided chemical component identifier
;

   #
   _item.name            "_pdbx_binding_assay.auth_comp_id"
   _item.category_id     pdbx_binding_assay
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     NAG  
     ATP  
   #
   _pdbx_item_context.type       WWPDB_LOCAL
   _pdbx_item_context.item_name  "_pdbx_binding_assay.auth_comp_id"
   #
save_
#
