data_mmcif_pdbx_vrpt.dic
_datablock.id mmcif_pdbx_vrpt.dic
_datablock.description "wwPDB Validation Report extension dictionary"
#
_dictionary.title mmcif_pdbx_vrpt.dic
_dictionary.datablock_id mmcif_pdbx_vrpt.dic
_dictionary.version 0.064
#
loop_
_dictionary_history.version
_dictionary_history.update
_dictionary_history.revision
0.060 2021-04-09 "Preliminary translated version"
0.061 2021-04-20
; Changes (ep):
+ Cleanup descriptions and types of many categories and attributes
;
0.062 2021-04-28
; Changes (ep):
+ Extend enumerations for _pdbx_vrpt_dihedralangle_violation_model.ang_rest_type,
_pdbx_vrpt_dihedralangle_ensemble_violation.ang_rest_type,
_pdbx_vrpt_dihedralangle_violations_summary.restraint_type
;
0.063 2021-06-03
; Changes (ep):
+ Add "DisulfideBond" and "HydrogenBond" to
_pdbx_vrpt_distance_violation_summary enumeration
;
0.064 2022-07-20
; Changes (ep):
+ Addition of Q-score data
Add _pdbx_vrpt_summary_em.Q_score
Add pdbx_vrpt_summary_entity_fit_to_map category
Mark _pdbx_vrpt_summary_entity_geometry.average_residue_inclusion as deprecated
and replaced by _pdbx_vrpt_summary_entity_fit_to_map.average_residue_inclusion
Add pdbx_vrpt_model_instance_map_fitting category
Mark pdbx_vrpt_model_instance_density as deprecated and replaced
by pdbx_vrpt_model_instance_map_fitting
Mark _pdbx_vrpt_model_instance_geometry.residue_inclusion deprecated and replaced by
_pdbx_vrpt_model_instance_map_fitting.residue_inclusion
;
#
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."
validation_report_group inclusive_group " Categories that reflect data from wwPDB validation calculation"
audit_group inclusive_group
; Categories that describe dictionary maintenance and
identification.
;
#
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_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
" char item types / multi-word items ..."
text char
;[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
" text item types / multi-line text ..."
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.
;
int numb "[+-]?[0-9]+"
; int item types are the subset of numbers that are the negative
or positive integers.
;
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.
;
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.
;
alphanum-csv char "[A-Za-z0-9]+(,[A-Za-z0-9]+){0,}" " comma separated alpha numeric codes (single words) (case sensitive) ..."
#
loop_
_item_units_list.code
_item_units_list.detail
angstroms "Angstroms (metres * 10^(-10)^)"
degrees "degrees (of arc)"
angstroms_squared "Angstroms squared (metres * 10^(-10)^)^2^"
#
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_vrpt_asym 1 pdbx_vrpt_asym:pdbx_vrpt_entity:1 . .
pdbx_vrpt_instance_clashes 1 pdbx_vrpt_instance_clashes:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_instance_intra_angle_outliers 1 pdbx_vrpt_instance_intra_angle_outliers:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_instance_intra_bond_outliers 1 pdbx_vrpt_instance_intra_bond_outliers:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_instance_intra_plane_outliers 1 pdbx_vrpt_instance_intra_plane_outliers:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_instance_mogul_bond_outliers 1 pdbx_vrpt_instance_mogul_bond_outliers:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_instance_mogul_angle_outliers 1 pdbx_vrpt_instance_mogul_angle_outliers:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_instance_mogul_ring_outliers 1 pdbx_vrpt_instance_mogul_ring_outliers:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_instance_mogul_torsion_outliers 1 pdbx_vrpt_instance_mogul_torsion_outliers:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_instance_symm_clashes 1 pdbx_vrpt_instance_symm_clashes:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_instance_stereo_outliers 1 pdbx_vrpt_instance_stereo_outliers:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_model_instance 1 pdbx_vrpt_model_instance:pdbx_vrpt_asym:1 . .
pdbx_vrpt_model_instance_geometry 1 pdbx_vrpt_model_instance_geometry:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_model_instance_density 1 pdbx_vrpt_model_instance_density:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_model_instance_map_fitting 1 pdbx_vrpt_model_instance_map_fitting:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_most_violated_dihedralangle_restraints 1 "_pdbx_vrpt_most_violated_dihedralangle_restraints:pdbx_vrpt_asym:1" . .
pdbx_vrpt_most_violated_dihedralangle_restraints 2 "_pdbx_vrpt_most_violated_dihedralangle_restraints:pdbx_vrpt_asym:2" . .
pdbx_vrpt_most_violated_dihedralangle_restraints 3 "_pdbx_vrpt_most_violated_dihedralangle_restraints:pdbx_vrpt_asym:3" . .
pdbx_vrpt_most_violated_dihedralangle_restraints 4 "_pdbx_vrpt_most_violated_dihedralangle_restraints:pdbx_vrpt_asym:4" . .
pdbx_vrpt_most_violated_distance_restraints 1 "_pdbx_vrpt_most_violated_distance_restraints:pdbx_vrpt_asym:1" . .
pdbx_vrpt_most_violated_distance_restraints 2 "_pdbx_vrpt_most_violated_distance_restraints:pdbx_vrpt_asym:2" . .
pdbx_vrpt_percentile_conditions 1 pdbx_vrpt_percentile_conditions:pdbx_vrpt_percentile_list:1 . .
pdbx_vrpt_percentile_conditions 2 pdbx_vrpt_percentile_conditions:pdbx_vrpt_percentile_type:2 . .
pdbx_vrpt_percentile_entity_view 1 pdbx_vrpt_percentile_entity_view:pdbx_vrpt_percentile_conditions:1 . .
pdbx_vrpt_percentile_entity_view 2 pdbx_vrpt_percentile_entity_view:pdbx_vrpt_percentile_type:2 . .
pdbx_vrpt_percentile_entity_view 3 pdbx_vrpt_percentile_entity_view:pdbx_vrpt_entity:3 . .
pdbx_vrpt_em_2d_graph_data 1 pdbx_vrpt_em_2d_graph_data:pdbx_vrpt_em_2d_graph_info:1 . .
pdbx_vrpt_em_graph_atom_inclusion 1 pdbx_vrpt_em_graph_atom_inclusion:pdbx_vrpt_em_2d_graph_info:1 . .
pdbx_vrpt_em_graph_fsc_curve 1 pdbx_vrpt_em_graph_fsc_curve:pdbx_vrpt_em_2d_graph_info:1 . .
pdbx_vrpt_em_graph_fsc_indicator_curve 1 pdbx_vrpt_em_graph_fsc_indicator_curve:pdbx_vrpt_em_2d_graph_info:1 . .
pdbx_vrpt_summary_entity_geometry 1 pdbx_vrpt_summary_entity_geometry:pdbx_vrpt_asym:1 . .
pdbx_vrpt_summary_entity_fit_to_map 1 pdbx_vrpt_summary_entity_fit_to_map:pdbx_vrpt_asym:1 . .
pdbx_vrpt_violated_dihedralangle_restraints 1 pdbx_vrpt_violated_dihedralangle_restraints:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_violated_dihedralangle_restraints 2 pdbx_vrpt_violated_dihedralangle_restraints:pdbx_vrpt_model_instance:2 . .
pdbx_vrpt_violated_dihedralangle_restraints 3 pdbx_vrpt_violated_dihedralangle_restraints:pdbx_vrpt_model_instance:3 . .
pdbx_vrpt_violated_dihedralangle_restraints 4 pdbx_vrpt_violated_dihedralangle_restraints:pdbx_vrpt_model_instance:4 . .
pdbx_vrpt_violated_distance_restraints 1 pdbx_vrpt_violated_distance_restraints:pdbx_vrpt_model_instance:1 . .
pdbx_vrpt_violated_distance_restraints 2 pdbx_vrpt_violated_distance_restraints:pdbx_vrpt_model_instance:2 . .
#
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_vrpt_asym 1 "_pdbx_vrpt_asym.entity_id" "_pdbx_vrpt_entity.id" pdbx_vrpt_entity
pdbx_vrpt_instance_clashes 1 "_pdbx_vrpt_instance_clashes.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_instance_mogul_bond_outliers 1 "_pdbx_vrpt_instance_mogul_bond_outliers.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_instance_mogul_angle_outliers 1 "_pdbx_vrpt_instance_mogul_angle_outliers.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_instance_mogul_ring_outliers 1 "_pdbx_vrpt_instance_mogul_ring_outliers.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_instance_mogul_torsion_outliers 1 "_pdbx_vrpt_instance_mogul_torsion_outliers.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_instance_intra_angle_outliers 1 "_pdbx_vrpt_instance_intra_angle_outliers.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_instance_intra_bond_outliers 1 "_pdbx_vrpt_instance_intra_bond_outliers.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_instance_intra_plane_outliers 1 "_pdbx_vrpt_instance_intra_plane_outliers.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_instance_stereo_outliers 1 "_pdbx_vrpt_instance_stereo_outliers.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_instance_symm_clashes 1 "_pdbx_vrpt_instance_symm_clashes.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_model_instance 1 "_pdbx_vrpt_model_instance.entity_id" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_model_instance 1 "_pdbx_vrpt_model_instance.label_asym_id" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_model_instance_geometry 1 "_pdbx_vrpt_model_instance_geometry.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_model_instance_density 1 "_pdbx_vrpt_model_instance_density.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_model_instance_map_fitting 1 "_pdbx_vrpt_model_instance_map_fitting.instance_id" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_most_violated_dihedralangle_restraints 1 "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_1" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_dihedralangle_restraints 1 "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_1" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_dihedralangle_restraints 2 "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_2" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_dihedralangle_restraints 2 "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_2" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_dihedralangle_restraints 3 "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_3" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_dihedralangle_restraints 3 "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_3" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_dihedralangle_restraints 4 "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_4" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_dihedralangle_restraints 4 "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_4" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_distance_restraints 1 "_pdbx_vrpt_most_violated_distance_restraints.said_1" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_distance_restraints 1 "_pdbx_vrpt_most_violated_distance_restraints.ent_1" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_distance_restraints 2 "_pdbx_vrpt_most_violated_distance_restraints.said_2" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_most_violated_distance_restraints 2 "_pdbx_vrpt_most_violated_distance_restraints.ent_2" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_percentile_conditions 1 "_pdbx_vrpt_percentile_conditions.percentile_list_id" "_pdbx_vrpt_percentile_list.id" pdbx_vrpt_percentile_list
pdbx_vrpt_percentile_conditions 2 "_pdbx_vrpt_percentile_conditions.type_id" "_pdbx_vrpt_percentile_type.id" pdbx_vrpt_percentile_type
pdbx_vrpt_percentile_entity_view 1 "_pdbx_vrpt_percentile_entity_view.conditions_id" "_pdbx_vrpt_percentile_conditions.id" pdbx_vrpt_percentile_conditions
pdbx_vrpt_percentile_entity_view 2 "_pdbx_vrpt_percentile_entity_view.type_id" "_pdbx_vrpt_percentile_type.id" pdbx_vrpt_percentile_type
pdbx_vrpt_percentile_entity_view 3 "_pdbx_vrpt_percentile_entity_view.entity_id" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_percentile_entity_view 3 "_pdbx_vrpt_percentile_entity_view.label_asym_id" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_em_2d_graph_data 1 "_pdbx_vrpt_em_2d_graph_data.graph_data_id" "_pdbx_vrpt_em_2d_graph_info.graph_data_id" pdbx_vrpt_em_2d_graph_info
pdbx_vrpt_em_graph_atom_inclusion 1 "_pdbx_vrpt_em_graph_atom_inclusion.graph_id" "_pdbx_vrpt_em_2d_graph_info.graph_id" pdbx_vrpt_em_2d_graph_info
pdbx_vrpt_em_graph_fsc_curve 1 "_pdbx_vrpt_em_graph_fsc_curve.graph_id" "_pdbx_vrpt_em_2d_graph_info.graph_id" pdbx_vrpt_em_2d_graph_info
pdbx_vrpt_em_graph_fsc_indicator_curve 1 "_pdbx_vrpt_em_graph_fsc_indicator_curve.graph_id" "_pdbx_vrpt_em_2d_graph_info.graph_id" pdbx_vrpt_em_2d_graph_info
pdbx_vrpt_summary_entity_geometry 1 "_pdbx_vrpt_summary_entity_geometry.entity_id" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_summary_entity_geometry 1 "_pdbx_vrpt_summary_entity_geometry.label_asym_id" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_summary_entity_fit_to_map 1 "_pdbx_vrpt_summary_entity_fit_to_map.entity_id" "_pdbx_vrpt_asym.entity_id" pdbx_vrpt_asym
pdbx_vrpt_summary_entity_fit_to_map 1 "_pdbx_vrpt_summary_entity_fit_to_map.label_asym_id" "_pdbx_vrpt_asym.label_asym_id" pdbx_vrpt_asym
pdbx_vrpt_violated_dihedralangle_restraints 1 "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_1" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_violated_dihedralangle_restraints 2 "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_2" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_violated_dihedralangle_restraints 3 "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_3" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_violated_dihedralangle_restraints 4 "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_4" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_violated_distance_restraints 1 "_pdbx_vrpt_violated_distance_restraints.instance_id_1" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
pdbx_vrpt_violated_distance_restraints 2 "_pdbx_vrpt_violated_distance_restraints.instance_id_2" "_pdbx_vrpt_model_instance.id" pdbx_vrpt_model_instance
##
save_pdbx_vrpt_summary
_category.id pdbx_vrpt_summary
_category.description
;
pdbx_vrpt_summary contains most information that has a single value for the structure analyzed and in the run.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_summary.entry_id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_summary.entry_id
_item_description.description "pdbx_vrpt_summary accesion code (PDB, EMDB or BMRB)"
#
_item.name "_pdbx_vrpt_summary.entry_id"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save__pdbx_vrpt_summary.PDB_deposition_date
_item_description.description
;
Date in yyyy-mm-dd format when structure was deposited to the PDB.
Obtained from model file _pdbx_database_status.recvd_initial_deposition_date.
;
#
_item.name "_pdbx_vrpt_summary.PDB_deposition_date"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code no
#
_item_type.code yyyy-mm-dd
#
_item_aliases.alias_name "_Entry.PDB-deposition-date"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary.PDB_revision_number
_item_description.description
;
The highest number that appears in mmCIF model item _pdbx_audit_revision_history.ordinal.
;
#
_item.name "_pdbx_vrpt_summary.PDB_revision_number"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.PDB-revision-number"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary.PDB_revision_date
_item_description.description
;
Date in yyyy-mm-dd format when the structure was last revised by PDB.
Obtained from the mmCIF model file _pdbx_audit_revision_history.revision_date
;
#
_item.name "_pdbx_vrpt_summary.PDB_revision_date"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code no
#
_item_type.code yyyy-mm-dd
#
_item_aliases.alias_name "_Entry.PDB-revision-date"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary.EMDB_deposition_date
_item_description.description
;
Date in yyyy-mm-dd format when map was deposited to the EMDB.
;
#
_item.name "_pdbx_vrpt_summary.EMDB_deposition_date"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code no
#
_item_type.code yyyy-mm-dd
#
_item_aliases.alias_name "_Entry.EMDB-deposition-date"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary.report_creation_date
_item_description.description
;
The date, time and time-zone that the validation report was created.
The string will be formatted like yyyy-mm-dd:hh:mm in GMT time.
;
#
_item.name "_pdbx_vrpt_summary.report_creation_date"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code no
#
_item_type.code yyyy-mm-dd:hh:mm
#
_item_aliases.alias_name "_Entry.XMLcreationDate"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary.attempted_validation_steps
_item_description.description
;
The steps that were attempted by the validation pipeline software.
A step typically involves running a 3rd party validation tool, for instance "mogul"
Each step will be enumerated in _pdbx_vrpt_software category.
;
#
_item.name "_pdbx_vrpt_summary.attempted_validation_steps"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_Entry.attemptedValidationSteps"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary.ligands_for_buster_report
_item_description.description
;
A flag indicating if there are ligands in the model used for detailed Buster analysis.
;
#
_item.name "_pdbx_vrpt_summary.ligands_for_buster_report"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_Entry.ligands-for-buster-report"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
Y .
N .
#
save_
#
save__pdbx_vrpt_summary.restypes_notchecked_for_bond_angle_geometry
_item_description.description
;
This is a comma separated list of the residue types whose bond lengths and bond angles have
not been checked against "standard geometry" using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996)
;
#
_item.name "_pdbx_vrpt_summary.restypes_notchecked_for_bond_angle_geometry"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code no
#
_item_type.code alphanum-csv
#
_item_aliases.alias_name "_Entry.RestypesNotcheckedForBondAngleGeometry"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary.RNA_suiteness
_item_description.description
;
The MolProbity conformer-match quality parameter for RNA structures.
Low values are worse. Specific to structures that contain RNA polymers.
;
#
_item.name "_pdbx_vrpt_summary.RNA_suiteness"
_item.category_id pdbx_vrpt_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_examples.case 0.89
#
_item_aliases.alias_name "_Entry.RNAsuiteness"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_model_list
_category.id pdbx_vrpt_model_list
_category.description
;
A "pdbx_vrpt_model_list" is one of the structures that are described by a PDB entry.
Most NMR entries as well as some entries determined by other experimental techniques,
contain an ensemble of models (structures). For most NMR entries, the models should be
chemically identical - i.e., contain the exact same atoms, and will only differ
in the cartesian coordinates of constituent atoms. For older NMR entries, and
for non-NMR entries, this is not enforced.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_model_list.PDB_model_num"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_model_list.PDB_model_num
_item_description.description
;
The integer identifier of a Model.
;
#
_item.name "_pdbx_vrpt_model_list.PDB_model_num"
_item.category_id pdbx_vrpt_model_list
_item.mandatory_code yes
#
_item_type.code int
#
_item_aliases.alias_name "_Model.model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_list.nmrclust_cluster_id
_item_description.description
;
NMRClust software is used to compare models in NMR entries. It clusters
similar models. Each model in an NMR entry, therefore, can have an "nmrclust_cluster_id"
indicating to which cluster the given model belongs. This value is either an integer or the
string "outlier" if the model is sufficiently different from other models in the ensemble.
;
#
_item.name "_pdbx_vrpt_model_list.nmrclust_cluster_id"
_item.category_id pdbx_vrpt_model_list
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_Model.nmrclust_cluster_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_list.nmrclust_representative
_item_description.description
;
A flag indicating if the given model is also the
representative model of the cluster to which it belongs.
;
#
_item.name "_pdbx_vrpt_model_list.nmrclust_representative"
_item.category_id pdbx_vrpt_model_list
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
True .
False .
#
_item_aliases.alias_name "_Model.nmrclust_representative"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_model_instance
_category.id pdbx_vrpt_model_instance
_category.description
;
This category contains both an id that identifies an individual occurrence of a residue as well as providing counting summaries
about the residue. This id is used other categories.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_model_instance.id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_model_instance.id
_item_description.description "Uniquely identifies each instance of the model."
#
_item.name "_pdbx_vrpt_model_instance.id"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save__pdbx_vrpt_model_instance.auth_asym_id
_item_description.description
;
The auth_asym_id identifier for the residue is the same as in the model mmCIF item _atom_site.auth_asym_id.
;
#
_item.name "_pdbx_vrpt_model_instance.auth_asym_id"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code code
#
_item_examples.case A
#
_item_aliases.alias_name "_ModelledSubgroup.chain"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance.auth_seq_id
_item_description.description
;
The authors residue number for a residue. This is
obtained from _atom_site.auth_seq_id
;
#
_item.name "_pdbx_vrpt_model_instance.auth_seq_id"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
_item_examples.case 8
#
_item_aliases.alias_name "_ModelledSubgroup.resnum"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance.label_comp_id
_item_description.description
;
The "residue type", this is the name of the chemical component from the PDB chemical component dictionary.
This is the same and the model mmCIF _atom_site.auth_comp_id.
;
#
_item.name "_pdbx_vrpt_model_instance.label_comp_id"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code ucode
#
_item_examples.case GLY
#
_item_aliases.alias_name "_ModelledSubgroup.resname"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance.PDB_model_num
_item_description.description
;
The number corresponding to _atom_site.pdbx_PDB_model_num.
If the structure does not have multiple models then PDB_model_num will be "1".
;
#
_item.name "_pdbx_vrpt_model_instance.PDB_model_num"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
_item_examples.case 1
#
_item_aliases.alias_name "_ModelledSubgroup.model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance.label_alt_id
_item_description.description
;
This attribute will be set if the pdbx_vrpt_model_instance has atoms with the alternate position indicator set.
Normally one character but can be up to 3. Example label_alt_id="A"
Obtained from _atom_site.label_alt_id
;
#
_item.name "_pdbx_vrpt_model_instance.label_alt_id"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_ModelledSubgroup.altcode"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance.PDB_ins_code
_item_description.description
;
Insertion code for residue from _atom_site.pdbx_PDB_ins_code
;
#
_item.name "_pdbx_vrpt_model_instance.PDB_ins_code"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_ModelledSubgroup.icode"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance.entity_id
_item_description.description
;
The entity id for the residue or chain. This is a pointer to _pdbx_vrpt_entity.id
;
#
_item.name "_pdbx_vrpt_model_instance.entity_id"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_ModelledSubgroup.ent"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_item_linked.child_name "_pdbx_vrpt_model_instance.entity_id"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
save_
#
save__pdbx_vrpt_model_instance.label_asym_id
_item_description.description
;
The _atom_site.label_asym_id label for the residue. Normally this is the same as the author chain name.
;
#
_item.name "_pdbx_vrpt_model_instance.label_asym_id"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_model_instance.label_asym_id"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
_item_aliases.alias_name "_ModelledSubgroup.said"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance.label_seq_id
_item_description.description
;
From the modell mmCIF item _atom_site.label_seq_id. This is an internal
sequence number within a polymer chain or "." for non-polymeric residue.
;
#
_item.name "_pdbx_vrpt_model_instance.label_seq_id"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledSubgroup.seq"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance.count_angle_outliers
_item_description.description " Count of number of atoms with angle outliers for this instance"
#
_item.name "_pdbx_vrpt_model_instance.count_angle_outliers"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.count_bond_outliers
_item_description.description " Count of number of atoms with bond outliers in this instance"
#
_item.name "_pdbx_vrpt_model_instance.count_bond_outliers"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.count_symm_clashes
_item_description.description " Count of number of symmetry related clashes for this instance."
#
_item.name "_pdbx_vrpt_model_instance.count_symm_clashes"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.count_chiral_outliers
_item_description.description " Count of number of chiral outliers for instance."
#
_item.name "_pdbx_vrpt_model_instance.count_chiral_outliers"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.count_plane_outliers
_item_description.description " Count of number of planar outliers for this instance."
#
_item.name "_pdbx_vrpt_model_instance.count_plane_outliers"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.count_mogul_angle_outliers
_item_description.description " Count of number of angle outliers as reported by MOGUL for this instance."
#
_item.name "_pdbx_vrpt_model_instance.count_mogul_angle_outliers"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.count_mogul_bond_outliers
_item_description.description " Count of number of bond outliers as reported by MOGUL for this residue."
#
_item.name "_pdbx_vrpt_model_instance.count_mogul_bond_outliers"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.count_mogul_torsion_outliers
_item_description.description " Count of number torsion angle outliers as reported by MOGUL for this instance."
#
_item.name "_pdbx_vrpt_model_instance.count_mogul_torsion_outliers"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.count_mogul_ring_outliers
_item_description.description " Count of number of atoms with ring outliers as reported by MOGUL for this instance."
#
_item.name "_pdbx_vrpt_model_instance.count_mogul_ring_outliers"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.count_clashes
_item_description.description " Count of number of atoms a with a pdbx_vrpt_instance_clashes for this instance."
#
_item.name "_pdbx_vrpt_model_instance.count_clashes"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_model_instance.ligand_of_interest
_item_description.description " A flag to indicate if this instance is a ligand of interest."
#
_item.name "_pdbx_vrpt_model_instance.ligand_of_interest"
_item.category_id pdbx_vrpt_model_instance
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
Y .
N .
#
save_
#
save_pdbx_vrpt_cyrange_domain
_category.id pdbx_vrpt_cyrange_domain
_category.description
;
Cyrange software is used to identify well-defined regions of protein structures
in NMR ensembles. The well-defined region may contain more than one well-defined
core or domain, which are not well defined with respect to each other.
Each of these individual cores/domains is described as a "cyrange_domain".
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_cyrange_domain.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_cyrange_domain.ordinal
_item_description.description " Uniquely identifies each domain."
#
_item.name "_pdbx_vrpt_cyrange_domain.ordinal"
_item.category_id pdbx_vrpt_cyrange_domain
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_cyrange_domain.domain
_item_description.description
;
Identifier of the well-defined core
;
#
_item.name "_pdbx_vrpt_cyrange_domain.domain"
_item.category_id pdbx_vrpt_cyrange_domain
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_cyrange_domain.domain"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_cyrange_domain.number_of_gaps
_item_description.description
;
Number of omissions from the contiguous protein _atom_site.auth_asym_id within the individual
well-defined core (domain).
;
#
_item.name "_pdbx_vrpt_cyrange_domain.number_of_gaps"
_item.category_id pdbx_vrpt_cyrange_domain
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_cyrange_domain.number_of_gaps"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_cyrange_domain.number_of_residues
_item_description.description
;
Number of residues composing the individual well-defined core (domain).
;
#
_item.name "_pdbx_vrpt_cyrange_domain.number_of_residues"
_item.category_id pdbx_vrpt_cyrange_domain
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_cyrange_domain.number_of_residues"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_cyrange_domain.percentage_of_core
_item_description.description
;
What fraction the individual core contributes to the total well-defined
portion of the protein.
;
#
_item.name "_pdbx_vrpt_cyrange_domain.percentage_of_core"
_item.category_id pdbx_vrpt_cyrange_domain
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_cyrange_domain.percentage_of_core"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_cyrange_domain.rmsd
_item_description.description
;
Average pairwise backbone RMSD of the individual well-defined core (domain)
over the ensemble.
;
#
_item.name "_pdbx_vrpt_cyrange_domain.rmsd"
_item.category_id pdbx_vrpt_cyrange_domain
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_cyrange_domain.rmsd"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_cyrange_domain.medoid_model
_item_description.description
;
For each Cyrange well-defined core ("cyrange_domain") the id of the model which is most
similar to other models as measured by pairwise RMSDs over the domain.
For the whole entry, the medoid model of the largest core is taken as an overall
representative of the structure.
;
#
_item.name "_pdbx_vrpt_cyrange_domain.medoid_model"
_item.category_id pdbx_vrpt_cyrange_domain
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_cyrange_domain.medoid_model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_cyrange_domain.medoid_rmsd
_item_description.description
;
Average RMSD between the medoid model and other members of the ensemble.
;
#
_item.name "_pdbx_vrpt_cyrange_domain.medoid_rmsd"
_item.category_id pdbx_vrpt_cyrange_domain
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_cyrange_domain.medoid_rmsd"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_cyrange_domain.residue_string
_item_description.description
;
Simplified description of the residue composition of the individual
well-defined core (domain).
;
#
_item.name "_pdbx_vrpt_cyrange_domain.residue_string"
_item.category_id pdbx_vrpt_cyrange_domain
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_cyrange_domain.residue_string"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_summary_entity_fit_to_map
_category.id pdbx_vrpt_summary_entity_fit_to_map
_category.description
;
This category provides summary of the fit of each entity within each auth_asym_id and each model to a map
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_summary_entity_fit_to_map.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_summary_entity_fit_to_map.ordinal
_item_description.description "Uniquely identifies each instance of this summary."
#
_item.name "_pdbx_vrpt_summary_entity_fit_to_map.ordinal"
_item.category_id pdbx_vrpt_summary_entity_fit_to_map
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_summary_entity_fit_to_map.PDB_model_num
_item_description.description
;
The unique model number from _atom_site.pdbx_PDB_model_num.
;
#
_item.name "_pdbx_vrpt_summary_entity_fit_to_map.PDB_model_num"
_item.category_id pdbx_vrpt_summary_entity_fit_to_map
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_summary_entity_fit_to_map.entity_id
_item_description.description
;
The entity id for the residue or chain.
;
#
_item.name "_pdbx_vrpt_summary_entity_fit_to_map.entity_id"
_item.category_id pdbx_vrpt_summary_entity_fit_to_map
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_summary_entity_fit_to_map.entity_id"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
save_
#
save__pdbx_vrpt_summary_entity_fit_to_map.label_asym_id
_item_description.description
;
The _atom_site.label_asym_id label for the residue. Normally this is the same as the chain.
;
#
_item.name "_pdbx_vrpt_summary_entity_fit_to_map.label_asym_id"
_item.category_id pdbx_vrpt_summary_entity_fit_to_map
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_summary_entity_fit_to_map.label_asym_id"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
save_
#
save__pdbx_vrpt_summary_entity_fit_to_map.auth_asym_id
_item_description.description
;
The _atom_site.auth_asym_id identifier for the instance.
;
#
_item.name "_pdbx_vrpt_summary_entity_fit_to_map.auth_asym_id"
_item.category_id pdbx_vrpt_summary_entity_fit_to_map
_item.mandatory_code no
#
_item_type.code code
#
save_
#
save__pdbx_vrpt_summary_entity_fit_to_map.Q_score
_item_description.description
;
The calculated average Q-score.
;
#
_item.name "_pdbx_vrpt_summary_entity_fit_to_map.Q_score"
_item.category_id pdbx_vrpt_summary_entity_fit_to_map
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_summary_entity_fit_to_map.average_residue_inclusion
_item_description.description
;
The average of the residue inclusions for all residues in this instance
;
#
_item.name "_pdbx_vrpt_summary_entity_fit_to_map.average_residue_inclusion"
_item.category_id pdbx_vrpt_summary_entity_fit_to_map
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledEntityInstance.average_residue_inclusion"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_item_related.related_name "_pdbx_vrpt_summary_entity_geometry.average_residue_inclusion"
_item_related.function_code replaces
#
save_
#
save_pdbx_vrpt_summary_entity_geometry
_category.id pdbx_vrpt_summary_entity_geometry
_category.description
;
This category provides summary geometry information of each entity within each auth_asym_id and each model.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_summary_entity_geometry.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.ordinal
_item_description.description "Uniquely identifies each instance of this summary."
#
_item.name "_pdbx_vrpt_summary_entity_geometry.ordinal"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.PDB_model_num
_item_description.description
;
The unique model number from _atom_site.pdbx_PDB_model_num.
;
#
_item.name "_pdbx_vrpt_summary_entity_geometry.PDB_model_num"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledEntityInstance.model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.entity_id
_item_description.description
;
The entity id for the residue or chain.
;
#
_item.name "_pdbx_vrpt_summary_entity_geometry.entity_id"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_ModelledEntityInstance.ent"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_item_linked.child_name "_pdbx_vrpt_summary_entity_geometry.entity_id"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.label_asym_id
_item_description.description
;
The _atom_site.label_asym_id label for the residue. Normally this is the same as the chain.
;
#
_item.name "_pdbx_vrpt_summary_entity_geometry.label_asym_id"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_summary_entity_geometry.label_asym_id"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
_item_aliases.alias_name "_ModelledEntityInstance.said"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.auth_asym_id
_item_description.description
;
The _atom_site.auth_asym_id identifier for the instance.
;
#
_item.name "_pdbx_vrpt_summary_entity_geometry.auth_asym_id"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_ModelledEntityInstance.chain"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.angles_RMSZ
_item_description.description
;
The overall root mean square of the Z-score for deviations of bond angles in comparison to
"standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
;
#
_item.name "_pdbx_vrpt_summary_entity_geometry.angles_RMSZ"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledEntityInstance.angles_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.bonds_RMSZ
_item_description.description
;
The overall root mean square of the Z-score for deviations of bond lengths in comparison to
"standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
;
#
_item.name "_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledEntityInstance.bonds_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ
_item_description.description
;
The number of bond lengths compared to "standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
;
#
_item.name "_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledEntityInstance.num_bonds_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ
_item_description.description
;
The number of bond angles compared to "standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
;
#
_item.name "_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledEntityInstance.num_angles_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_entity_geometry.average_residue_inclusion
_item_description.description
;
The average of the residue inclusions for all residues in this instance
;
#
_item.name "_pdbx_vrpt_summary_entity_geometry.average_residue_inclusion"
_item.category_id pdbx_vrpt_summary_entity_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledEntityInstance.average_residue_inclusion"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_pdbx_item_context.type WWPDB_DEPRECATED
_pdbx_item_context.item_name "_pdbx_vrpt_summary_entity_geometry.average_residue_inclusion"
#
save_
#
save_pdbx_vrpt_chemical_shift_list
_category.id pdbx_vrpt_chemical_shift_list
_category.description
;
NMR entries are normally linked to one or more assigned chemical shift lists.
A typical reason for containing multiple chemical shift lists would be differing
experimental conditions or samples.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_chemical_shift_list.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_chemical_shift_list.ordinal
_item_description.description "Uniquely identifies each chemical shift."
#
_item.name "_pdbx_vrpt_chemical_shift_list.ordinal"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_chemical_shift_list.file_id
_item_description.description
;
An identifier of a chemical shifts file.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.file_id"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_chemical_shift_list.file_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.file_name
_item_description.description
;
The name of the chemical shifts file supplied to the validation pipeline.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.file_name"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_chemical_shift_list.file_name"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.block_name
_item_description.description
;
Label of the section that contains chemical shifts.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.block_name"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_chemical_shift_list.block_name"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.list_id
_item_description.description
;
Identifier of the chemical shift list in the file.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.list_id"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_chemical_shift_list.list_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.type
_item_description.description
;
A flag indicating if the chemical shift list contains all the required data items
i.e., NMR-STAR 3.1 tags ("full") or if any data items are missing ("partial").
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.type"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_chemical_shift_list.type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.number_of_errors_while_mapping
_item_description.description
;
Number of chemical shifts that could not be mapped to structure.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.number_of_errors_while_mapping"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_chemical_shift_list.number_of_errors_while_mapping"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.number_of_warnings_while_mapping
_item_description.description
;
Currently not used. Reserved for ambiguous mappings.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.number_of_warnings_while_mapping"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_chemical_shift_list.number_of_warnings_while_mapping"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.number_of_mapped_shifts
_item_description.description
;
Number of chemical shifts successfully mapped to the structure.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.number_of_mapped_shifts"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_chemical_shift_list.number_of_mapped_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.number_of_parsed_shifts
_item_description.description
;
Number of chemical shifts successfully parsed.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.number_of_parsed_shifts"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_chemical_shift_list.number_of_parsed_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.total_number_of_shifts
_item_description.description
;
Total number of records in the chemical shift list.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.total_number_of_shifts"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_chemical_shift_list.total_number_of_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_list.number_of_unparsed_shifts
_item_description.description
;
Number of chemical shifts that could not be parsed.
;
#
_item.name "_pdbx_vrpt_chemical_shift_list.number_of_unparsed_shifts"
_item.category_id pdbx_vrpt_chemical_shift_list
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_chemical_shift_list.number_of_unparsed_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_unmapped_chemical_shift
_category.id pdbx_vrpt_unmapped_chemical_shift
_category.description
;
Each assigned chemical shift should map to one or more nuclei of the studied
biological macromolecule or complex. In preliminary reports and for some older entries,
this mapping is not always accurate and some chemical shifts can therefore be "unmapped".
It implies, that the chemical shift was parsed, but not mapped to any nucleus expected
from the molecular description. It may result for instance from typos or
from an incomplete molecular description. Details are given in the free text "diagnostic" attribute.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_unmapped_chemical_shift.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_unmapped_chemical_shift.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_unmapped_chemical_shift.ordinal"
_item.category_id pdbx_vrpt_unmapped_chemical_shift
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_unmapped_chemical_shift.auth_asym_id
_item_description.description
;
The auth_asym_id identifier for the residue or auth_asym_id obtained from cif item _atom_site.auth_asym_id.
Currently this is limited to 5 characters.
Example: auth_asym_id="A"
;
#
_item.name "_pdbx_vrpt_unmapped_chemical_shift.auth_asym_id"
_item.category_id pdbx_vrpt_unmapped_chemical_shift
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_unmapped_chemical_shift.chain"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unmapped_chemical_shift.rescode
_item_description.description
;
The "residue type", this is the name of the chemical component from the PDB chemical component dictionary.
Obtained from _atom_site.auth_comp_id
;
#
_item.name "_pdbx_vrpt_unmapped_chemical_shift.rescode"
_item.category_id pdbx_vrpt_unmapped_chemical_shift
_item.mandatory_code no
#
_item_type.code ucode
#
_item_examples.case GLY
#
_item_aliases.alias_name "_unmapped_chemical_shift.rescode"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unmapped_chemical_shift.auth_seq_id
_item_description.description
;
The residue number aka sequence id for a residue.
Obtained from _atom_site.auth_seq_id
;
#
_item.name "_pdbx_vrpt_unmapped_chemical_shift.auth_seq_id"
_item.category_id pdbx_vrpt_unmapped_chemical_shift
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_unmapped_chemical_shift.resnum"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unmapped_chemical_shift.label_atom_id
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_unmapped_chemical_shift.label_atom_id"
_item.category_id pdbx_vrpt_unmapped_chemical_shift
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_unmapped_chemical_shift.atom"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unmapped_chemical_shift.value
_item_description.description
;
Value in ppm of a chemical shift
;
#
_item.name "_pdbx_vrpt_unmapped_chemical_shift.value"
_item.category_id pdbx_vrpt_unmapped_chemical_shift
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_unmapped_chemical_shift.value"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unmapped_chemical_shift.error
_item_description.description
;
Uncertainty on a chemical shift value, if known.
;
#
_item.name "_pdbx_vrpt_unmapped_chemical_shift.error"
_item.category_id pdbx_vrpt_unmapped_chemical_shift
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_unmapped_chemical_shift.error"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unmapped_chemical_shift.ambiguity
_item_description.description
;
Ambiguity of the chemical shift assignment as per NMR-STAR V3.1 dictionary.
;
#
_item.name "_pdbx_vrpt_unmapped_chemical_shift.ambiguity"
_item.category_id pdbx_vrpt_unmapped_chemical_shift
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_unmapped_chemical_shift.ambiguity"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unmapped_chemical_shift.diagnostic
_item_description.description
;
Diagnostic text message when a chemical shift was not parsed or not mapped to structure.
;
#
_item.name "_pdbx_vrpt_unmapped_chemical_shift.diagnostic"
_item.category_id pdbx_vrpt_unmapped_chemical_shift
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_unmapped_chemical_shift.diagnostic"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_unparsed_chemical_shift
_category.id pdbx_vrpt_unparsed_chemical_shift
_category.description
;
An unparsed chemical shift implies that some expected values were missing or did not
conform to expected format: e.g., non-numeric value of a shift measurement
or missing chain/entity identifier.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_unparsed_chemical_shift.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.ordinal"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.id
_item_description.description
;
ID of the chemical shift as parsed in the chemical shifts file.
;
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.id"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_unparsed_chemical_shift.id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.auth_asym_id
_item_description.description
;
The auth_asym_id identifier for the residue obtained from mmCIF item _atom_site.auth_asym_id.
;
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.auth_asym_id"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_unparsed_chemical_shift.chain"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.rescode
_item_description.description
;
The "residue type", this is the name of the chemical component from the PDB chemical component dictionary.
Obtained from _atom_site.auth_comp_id
;
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.rescode"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code no
#
_item_type.code ucode
#
_item_examples.case GLY
#
_item_aliases.alias_name "_unparsed_chemical_shift.rescode"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.auth_seq_id
_item_description.description
;
The residue number aka sequence id for a residue.
Obtained from _atom_site.auth_seq_id
;
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.auth_seq_id"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_unparsed_chemical_shift.resnum"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.label_atom_id
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.label_atom_id"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_unparsed_chemical_shift.atom"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.value
_item_description.description
;
Value in ppm of a chemical shift
;
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.value"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_unparsed_chemical_shift.value"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.error
_item_description.description
;
Uncertainty on a chemical shift value - usually not available
;
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.error"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_unparsed_chemical_shift.error"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.ambiguity
_item_description.description
;
Ambiguity of the chemical shift assignment as per NMR-STAR V3.1 dictionary.
;
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.ambiguity"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_unparsed_chemical_shift.ambiguity"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_unparsed_chemical_shift.diagnostic
_item_description.description
;
Diagnostic text message when a chemical shift was not parsed or not mapped to structure.
;
#
_item.name "_pdbx_vrpt_unparsed_chemical_shift.diagnostic"
_item.category_id pdbx_vrpt_unparsed_chemical_shift
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_unparsed_chemical_shift.diagnostic"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_missing_nmrstar_tags
_category.id pdbx_vrpt_missing_nmrstar_tags
_category.description
;
The chemical shifts must be supplied in NMR-STAR 3.1 format. In order for the
shifts to be mapped to the molecular structure, certain values (data items or
tags) must be provided.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_missing_nmrstar_tags.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_missing_nmrstar_tags.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_missing_nmrstar_tags.ordinal"
_item.category_id pdbx_vrpt_missing_nmrstar_tags
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_missing_nmrstar_tags.nmrstar_tag_description
_item_description.description
;
Description of the missing but required data item (tag).
;
#
_item.name "_pdbx_vrpt_missing_nmrstar_tags.nmrstar_tag_description"
_item.category_id pdbx_vrpt_missing_nmrstar_tags
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_missing_nmrstar_tag.nmrstar_tag_description"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_missing_nmrstar_tags.nmrstar_tag
_item_description.description
;
The name of the missing data item (tag).
;
#
_item.name "_pdbx_vrpt_missing_nmrstar_tags.nmrstar_tag"
_item.category_id pdbx_vrpt_missing_nmrstar_tags
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_missing_nmrstar_tag.nmrstar_tag"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_random_coil_index
_category.id pdbx_vrpt_random_coil_index
_category.description
;
The Random Coil Index (RCI) is calculated for each residue from the protein sequence
and assigned chemical shifts. Via an empirical formula the RCI correlates with disorder propensity
of the residue.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_random_coil_index.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_random_coil_index.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_random_coil_index.ordinal"
_item.category_id pdbx_vrpt_random_coil_index
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_random_coil_index.auth_asym_id
_item_description.description
;
The auth_asym_id identifier for the residue or auth_asym_id obtained from cif item _atom_site.auth_asym_id.
;
#
_item.name "_pdbx_vrpt_random_coil_index.auth_asym_id"
_item.category_id pdbx_vrpt_random_coil_index
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_random_coil_index.chain"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_random_coil_index.rescode
_item_description.description
;
The "residue type", this is the name of the chemical component from the PDB chemical component dictionary.
Obtained from _atom_site.auth_comp_id
;
#
_item.name "_pdbx_vrpt_random_coil_index.rescode"
_item.category_id pdbx_vrpt_random_coil_index
_item.mandatory_code no
#
_item_type.code ucode
#
_item_aliases.alias_name "_random_coil_index.rescode"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_random_coil_index.auth_seq_id
_item_description.description
;
The residue number aka sequence id for a residue.
Obtained from _atom_site.auth_seq_id
;
#
_item.name "_pdbx_vrpt_random_coil_index.auth_seq_id"
_item.category_id pdbx_vrpt_random_coil_index
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_random_coil_index.resnum"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_random_coil_index.value
_item_description.description
;
Value in ppm of a chemical shift
;
#
_item.name "_pdbx_vrpt_random_coil_index.value"
_item.category_id pdbx_vrpt_random_coil_index
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_random_coil_index.value"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_chemical_shift_outlier
_category.id pdbx_vrpt_chemical_shift_outlier
_category.description
;
BMRB compiled statistics of assigned chemical shifts, against which a given value is checked.
A value is deemed an outlier if it is 5 standard deviation away from the expected mean.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_chemical_shift_outlier.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_chemical_shift_outlier.ordinal
_item_description.description "Uniquely identifies each outlier."
#
_item.name "_pdbx_vrpt_chemical_shift_outlier.ordinal"
_item.category_id pdbx_vrpt_chemical_shift_outlier
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_chemical_shift_outlier.auth_asym_id
_item_description.description
;
The auth_asym_id identifier for the residue or auth_asym_id obtained from cif item _atom_site.auth_asym_id.
Currently this is limited to 5 characters.
Example: auth_asym_id="A"
;
#
_item.name "_pdbx_vrpt_chemical_shift_outlier.auth_asym_id"
_item.category_id pdbx_vrpt_chemical_shift_outlier
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_chemical_shift_outlier.chain"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_outlier.rescode
_item_description.description
;
The "residue type", this is the name of the chemical component from the PDB chemical component dictionary.
Obtained from _atom_site.auth_comp_id
;
#
_item.name "_pdbx_vrpt_chemical_shift_outlier.rescode"
_item.category_id pdbx_vrpt_chemical_shift_outlier
_item.mandatory_code no
#
_item_type.code ucode
#
_item_aliases.alias_name "_chemical_shift_outlier.rescode"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_outlier.auth_seq_id
_item_description.description
;
The residue number aka sequence id for a residue.
Obtained from _atom_site.auth_seq_id
;
#
_item.name "_pdbx_vrpt_chemical_shift_outlier.auth_seq_id"
_item.category_id pdbx_vrpt_chemical_shift_outlier
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_chemical_shift_outlier.resnum"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_outlier.label_atom_id
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_chemical_shift_outlier.label_atom_id"
_item.category_id pdbx_vrpt_chemical_shift_outlier
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_chemical_shift_outlier.atom"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_outlier.value
_item_description.description
;
Value in ppm of a chemical shift
;
#
_item.name "_pdbx_vrpt_chemical_shift_outlier.value"
_item.category_id pdbx_vrpt_chemical_shift_outlier
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_chemical_shift_outlier.value"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_outlier.zscore
_item_description.description
;
The Zscore of the deviation of the bond length or bond angle in the model compared to Mogul expected values
and standard deviation.
A Z score is generally defined as the difference between an observed value an expected or average value,
divided by the standard deviations of the latter.
Units depend on the parameter being analyzed.
;
#
_item.name "_pdbx_vrpt_chemical_shift_outlier.zscore"
_item.category_id pdbx_vrpt_chemical_shift_outlier
_item.mandatory_code no
#
_item_type.code float
#
_item_examples.case -2.40
#
_item_aliases.alias_name "_chemical_shift_outlier.zscore"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_outlier.prediction
_item_description.description
;
The mean value of the chemical shift expected from the BMRB statistics.
;
#
_item.name "_pdbx_vrpt_chemical_shift_outlier.prediction"
_item.category_id pdbx_vrpt_chemical_shift_outlier
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_chemical_shift_outlier.prediction"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_chemical_shift_outlier.method
_item_description.description
;
Method to determine the expected value and standard deviation.
At present this is limited to BMRB statistics.
;
#
_item.name "_pdbx_vrpt_chemical_shift_outlier.method"
_item.category_id pdbx_vrpt_chemical_shift_outlier
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_chemical_shift_outlier.method"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_referencing_offset
_category.id pdbx_vrpt_referencing_offset
_category.description
;
PANAV software is used to calculate suggested referencing correction for each
chemical shift list.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_referencing_offset.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_referencing_offset.ordinal
_item_description.description "Uniquely identifies each referencing_offset."
#
_item.name "_pdbx_vrpt_referencing_offset.ordinal"
_item.category_id pdbx_vrpt_referencing_offset
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_referencing_offset.label_atom_id
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_referencing_offset.label_atom_id"
_item.category_id pdbx_vrpt_referencing_offset
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_referencing_offset.atom"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_referencing_offset.uncertainty
_item_description.description
;
Default uncertainty of the prediction, set to 0.05 ppm for protons
and 0.5 ppm for 13C and 15N nuclei.
;
#
_item.name "_pdbx_vrpt_referencing_offset.uncertainty"
_item.category_id pdbx_vrpt_referencing_offset
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_referencing_offset.uncertainty"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_referencing_offset.precision
_item_description.description
;
Precision of the suggested correction, as estimated by jack-knifing
algorithm.
;
#
_item.name "_pdbx_vrpt_referencing_offset.precision"
_item.category_id pdbx_vrpt_referencing_offset
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_referencing_offset.precision"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_referencing_offset.value
_item_description.description
;
Value in ppm of a chemical shift
;
#
_item.name "_pdbx_vrpt_referencing_offset.value"
_item.category_id pdbx_vrpt_referencing_offset
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_referencing_offset.value"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_referencing_offset.number_of_measurements
_item_description.description
;
How many chemical shift values for this kind of nucleus are reported
in the chemical shift list.
;
#
_item.name "_pdbx_vrpt_referencing_offset.number_of_measurements"
_item.category_id pdbx_vrpt_referencing_offset
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_referencing_offset.number_of_measurements"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_assign_completeness_well_defined
_category.id pdbx_vrpt_assign_completeness_well_defined
_category.description
;
For the well-defined regions of the structure, what is the completeness of chemical
shift assignments for the typically assigned nuclei.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_assign_completeness_well_defined.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_assign_completeness_well_defined.ordinal
_item_description.description "Uniquely identifies each well defined region."
#
_item.name "_pdbx_vrpt_assign_completeness_well_defined.ordinal"
_item.category_id pdbx_vrpt_assign_completeness_well_defined
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_assign_completeness_well_defined.number_of_assigned_shifts
_item_description.description
;
Number of typically assigned nuclei of a given "type" (e.g., backbone) and
"element" (13C) in the structure that have a chemical shift assignment.
;
#
_item.name "_pdbx_vrpt_assign_completeness_well_defined.number_of_assigned_shifts"
_item.category_id pdbx_vrpt_assign_completeness_well_defined
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_assignment_completeness_well_defined.number_of_assigned_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_assign_completeness_well_defined.number_of_unassigned_shifts
_item_description.description
;
Number of typically assigned nuclei of a given "type" (e.g., backbone) and
"element" (13C) in the structure that lack a chemical shift assignment
;
#
_item.name "_pdbx_vrpt_assign_completeness_well_defined.number_of_unassigned_shifts"
_item.category_id pdbx_vrpt_assign_completeness_well_defined
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_assignment_completeness_well_defined.number_of_unassigned_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_assign_completeness_well_defined.number_of_shifts
_item_description.description
;
Total number of typically assigned nuclei of a given "type" (e.g., backbone) and
"element" (13C)in the structure irrespective of assignment.
It should be a sum of "number_of_unassigned_shifts" and "number_of_assigned_shifts"
for the same type and element.
;
#
_item.name "_pdbx_vrpt_assign_completeness_well_defined.number_of_shifts"
_item.category_id pdbx_vrpt_assign_completeness_well_defined
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_assignment_completeness_well_defined.number_of_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_assign_completeness_well_defined.type
_item_description.description
;
"Type" refers to a subset of assignments: overall, backbone, aliphatic
sidechain, aromatic protein rings, nucleic acid base and ribose or
deoxyribose ring.
;
#
_item.name "_pdbx_vrpt_assign_completeness_well_defined.type"
_item.category_id pdbx_vrpt_assign_completeness_well_defined
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_assignment_completeness_well_defined.type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_assign_completeness_well_defined.element
_item_description.description
;
The chemical element (isotope) for which the assignment completeness is calculated.
;
#
_item.name "_pdbx_vrpt_assign_completeness_well_defined.element"
_item.category_id pdbx_vrpt_assign_completeness_well_defined
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_assignment_completeness_well_defined.element"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_assign_completeness_full_length
_category.id pdbx_vrpt_assign_completeness_full_length
_category.description
;
For the complete structure, what is the completeness of chemical
shift assignments for the typically assigned nuclei.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_assign_completeness_full_length.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_assign_completeness_full_length.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_assign_completeness_full_length.ordinal"
_item.category_id pdbx_vrpt_assign_completeness_full_length
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_assign_completeness_full_length.number_of_assigned_shifts
_item_description.description
;
Number of typically assigned nuclei of a given "type" (e.g., backbone) and
"element" (13C) in the structure that have a chemical shift assignment.
;
#
_item.name "_pdbx_vrpt_assign_completeness_full_length.number_of_assigned_shifts"
_item.category_id pdbx_vrpt_assign_completeness_full_length
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_assignment_completeness_full_length.number_of_assigned_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_assign_completeness_full_length.number_of_unassigned_shifts
_item_description.description
;
Number of typically assigned nuclei of a given "type" (e.g., backbone) and
"element" (13C) in the structure that lack a chemical shift assignment
;
#
_item.name "_pdbx_vrpt_assign_completeness_full_length.number_of_unassigned_shifts"
_item.category_id pdbx_vrpt_assign_completeness_full_length
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_assignment_completeness_full_length.number_of_unassigned_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_assign_completeness_full_length.number_of_shifts
_item_description.description
;
Total number of typically assigned nuclei of a given "type" (e.g., backbone) and
"element" (13C) in the structure irrespective of assignment.
It should be a sum of "number_of_unassigned_shifts" and "number_of_assigned_shifts"
for the same type and element.
;
#
_item.name "_pdbx_vrpt_assign_completeness_full_length.number_of_shifts"
_item.category_id pdbx_vrpt_assign_completeness_full_length
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_assignment_completeness_full_length.number_of_shifts"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_assign_completeness_full_length.type
_item_description.description
;
"Type" refers to a subset of assignments: overall, backbone, aliphatic
sidechain, aromatic protein rings, nucleic acid base and ribose or
deoxyribose ring.
;
#
_item.name "_pdbx_vrpt_assign_completeness_full_length.type"
_item.category_id pdbx_vrpt_assign_completeness_full_length
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_assignment_completeness_full_length.type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_assign_completeness_full_length.element
_item_description.description
;
The chemical element (isotope) for which the assignment completeness is calculated.
;
#
_item.name "_pdbx_vrpt_assign_completeness_full_length.element"
_item.category_id pdbx_vrpt_assign_completeness_full_length
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_assignment_completeness_full_length.element"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save_pdbx_vrpt_software
_category.id pdbx_vrpt_software
_category.description
;
An individual pdbx_vrpt_software used by the validation pipeline.
Normally this corresponds to a "step" but not always.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_software.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_software.ordinal
_item_description.description "Uniquely identifies each software used."
#
_item.name "_pdbx_vrpt_software.ordinal"
_item.category_id pdbx_vrpt_software
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_software.name
_item_description.description
;
The name of the program.
;
#
_item.name "_pdbx_vrpt_software.name"
_item.category_id pdbx_vrpt_software
_item.mandatory_code no
#
_item_examples.case mogul
#
_item_type.code text
#
_item_aliases.alias_name "_program.name"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_software.classification
_item_description.description
;
This aims to provide a comma seperate list of the attributes/elements that pdbx_vrpt_software supplied.
The list is in an arbitrary order that can vary.
Example: classification="mogul_rmsz_numangles,mogul_angles_rmsz,mogul-torsion-outlier,mogul-angle-outlier,mogul-bond-outlier,mogul_bonds_rmsz,mogul-ring-outlier,mogul_rmsz_numbonds".
Note that the cross-referencing is not currently consistent as names can vary for instance
classification list includes "mogul-angle-outlier" but the attribute is "mog-angle-outlier".
;
#
_item.name "_pdbx_vrpt_software.classification"
_item.category_id pdbx_vrpt_software
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_program.properties"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_software.version
_item_description.description
;
Version string for the program. The format is software dependent.
;
#
_item.name "_pdbx_vrpt_software.version"
_item.category_id pdbx_vrpt_software
_item.mandatory_code no
#
_item_type.code text
#
_item_examples.case "1.7.2 (RC1), CSD as538be (2017)"
#
_item_aliases.alias_name "_program.version"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_software.details
_item_description.description "Details about pdbx_vrpt_software used in calculations"
#
_item.name "_pdbx_vrpt_software.details"
_item.category_id pdbx_vrpt_software
_item.mandatory_code no
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_software.success_y_or_n
_item_description.description "Indicates if pdbx_vrpt_software for step ran successfully"
#
_item.name "_pdbx_vrpt_software.success_y_or_n"
_item.category_id pdbx_vrpt_software
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
Y .
N .
#
save_
#
save_pdbx_vrpt_instance_intra_bond_outliers
_category.id pdbx_vrpt_instance_intra_bond_outliers
_category.description
;
Bond outlier for standard amino acid or nucleic acid in comparison to the
Engh and Huber EH99 parameters, Parkinson et al. parameter set.
It involves two atoms. The obs, mean, stdev will all be in Angstroms units.
Example:
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_intra_bond_outliers.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
_category_examples.detail
;
Example 1 - based on PDB entry 1ivs
;
_category_examples.case
;
loop_
_pdbx_vrpt_instance_intra_bond_outliers.ordinal
_pdbx_vrpt_instance_intra_bond_outliers.instance_id
_pdbx_vrpt_instance_intra_bond_outliers.atom_1
_pdbx_vrpt_instance_intra_bond_outliers.atom_2
_pdbx_vrpt_instance_intra_bond_outliers.obs
_pdbx_vrpt_instance_intra_bond_outliers.mean
_pdbx_vrpt_instance_intra_bond_outliers.stdev
_pdbx_vrpt_instance_intra_bond_outliers.Z
1 1 OP3 P 1.523 1.607 0.012 -7.03
2 76 OP3 P 1.521 1.607 0.012 -7.20
;
#
save_
#
save__pdbx_vrpt_instance_intra_bond_outliers.ordinal
_item_description.description "Uniquely identifies each outlier."
#
_item.name "_pdbx_vrpt_instance_intra_bond_outliers.ordinal"
_item.category_id pdbx_vrpt_instance_intra_bond_outliers
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_instance_intra_bond_outliers.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_intra_bond_outliers.instance_id"
_item.category_id pdbx_vrpt_instance_intra_bond_outliers
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_intra_bond_outliers.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_instance_intra_bond_outliers.atom_1
_item_description.description
;
A label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_intra_bond_outliers.atom_1"
_item.category_id pdbx_vrpt_instance_intra_bond_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_intra_bond_outliers.atom_2
_item_description.description
;
A label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_intra_bond_outliers.atom_2"
_item.category_id pdbx_vrpt_instance_intra_bond_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_intra_bond_outliers.mean
_item_description.description
;
The "ideal" value of the bond length. Source is mean value
from Engh and Huber EH99 parameters, Parkinson et al. parameter set or Mogul analysis
of CSD structures that have a similar local chemistry.
Units depend on the parameter being analyzed in Angstroms.
;
#
_item.name "_pdbx_vrpt_instance_intra_bond_outliers.mean"
_item.category_id pdbx_vrpt_instance_intra_bond_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_examples.case 1.607
#
_item_units.code angstroms
#
_item_aliases.alias_name "_bond-outlier.mean"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_bond_outliers.stdev
_item_description.description
;
The standard deviation for the bond length. Source is standard deviation found from
Engh and Huber EH99 parameters, Parkinson et al. parameter set
or Mogul analysis of CSD structures that have a similar local chemistry.
Units depend on the parameter being analyzed.
;
#
_item.name "_pdbx_vrpt_instance_intra_bond_outliers.stdev"
_item.category_id pdbx_vrpt_instance_intra_bond_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_examples.case 0.012
#
_item_aliases.alias_name "_bond-outlier.stdev"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_bond_outliers.obs
_item_description.description
;
The observed value for the bond length.
that is the value found in the structure being analyzed for the atoms involved.
;
#
_item.name "_pdbx_vrpt_instance_intra_bond_outliers.obs"
_item.category_id pdbx_vrpt_instance_intra_bond_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_bond-outlier.obs"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_bond_outliers.Z
_item_description.description
;
The Zscore of the deviation of the bond length compared to ideal values.
A Z score is generally defined as the difference between an observed value an expected or average value,
divided by the standard deviations of the latter.
;
#
_item.name "_pdbx_vrpt_instance_intra_bond_outliers.Z"
_item.category_id pdbx_vrpt_instance_intra_bond_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_bond-outlier.z"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_bond_outliers.link
_item_description.description
;
Flag indicating that the bond involves an atom that is in another residue
;
#
_item.name "_pdbx_vrpt_instance_intra_bond_outliers.link"
_item.category_id pdbx_vrpt_instance_intra_bond_outliers
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_bond-outlier.link"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
Y .
N .
#
save_
#
save_pdbx_vrpt_instance_intra_angle_outliers
_category.id pdbx_vrpt_instance_intra_angle_outliers
_category.description
;
Bond angle outlier for standard amino acid or nucleic acid in comparison to the
Engh and Huber EH99 parameters, Parkinson et al. parameter set.
It involves three atoms. The obsval, mean, mindiff, stdev will all be in degrees.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_intra_angle_outliers.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
_category_examples.detail
;
Example 1 - based on PDB entry 1ivs
;
_category_examples.case
;
loop_
_pdbx_vrpt_instance_intra_angle_outliers.ordinal
_pdbx_vrpt_instance_intra_angle_outliers.instance_id
_pdbx_vrpt_instance_intra_angle_outliers.atom_1
_pdbx_vrpt_instance_intra_angle_outliers.atom_2
_pdbx_vrpt_instance_intra_angle_outliers.atom_3
_pdbx_vrpt_instance_intra_angle_outliers.obs
_pdbx_vrpt_instance_intra_angle_outliers.mean
_pdbx_vrpt_instance_intra_angle_outliers.stdev
_pdbx_vrpt_instance_intra_angle_outliers.Z
_pdbx_vrpt_instance_intra_angle_outliers.link
1 20 N9 "C1'" "C2'" 120.758 114.000 1.300 5.20 ?
2 37 "C2'" "C3'" "O3'" 121.832 113.700 1.600 5.08 ?
;
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.ordinal
_item_description.description "Uniquely identifies each angle outlier."
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.ordinal"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.mean
_item_description.description
;
The "ideal" value of the bond angle. Source is mean value from Engh and
Huber EH99 parameters, Parkinson et al. parameter set or Mogul analysis
of CSD structures that have a similar local chemistry.
;
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.mean"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_angle-outlier.mean"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.stdev
_item_description.description
;
The standard deviation for the bond bond angle. Source is standard deviation found
from Engh and Huber EH99 parameters, Parkinson et al. parameter set
or Mogul analysis of CSD structures that have a similar local chemistry.
;
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.stdev"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_angle-outlier.stdev"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.obs
_item_description.description
;
The observed value for bond angle, that is the value fouund for the atoms involved.
;
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.obs"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_angle-outlier.obs"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.Z
_item_description.description
;
The Zscore of the deviation of the bond angle compared to ideal values.
A Z score is generally defined as the difference between an observed value an expected or average value,
divided by the standard deviations of the latter.
;
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.Z"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_angle-outlier.z"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.link
_item_description.description
;
Flag indicating that the bond involves an atom that is in another residue.
;
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.link"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
Y .
N .
#
_item_aliases.alias_name "_angle-outlier.link"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.atom_1
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.atom_1"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.atom_2
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.atom_2"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.atom_3
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.atom_3"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_intra_angle_outliers.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_intra_angle_outliers.instance_id"
_item.category_id pdbx_vrpt_instance_intra_angle_outliers
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_intra_angle_outliers.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save_pdbx_vrpt_instance_stereo_outliers
_category.id pdbx_vrpt_instance_stereo_outliers
_category.description
;
Indicates there is a problem in the chirality compared to that expected with an atom in the residue.
Chiral centres for all compounds occurring in the PDB are described in the chemical component dictionary.
Chirality can be assessed in a number of ways, including calculation of the chiral volume,
e.g. for the Calpha of amino acids this is 2.6 or -2.6 Angstrom cubed for L or D configurations, respectively.
If the sign of the computed volume is incorrect, the handedness is wrong.
If the absolute volume is less than 0.7Å3 , the chiral centre has been modelled as a
planar moiety which is very likely to be erroneous. Chirality deviations are summarised per chain.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_stereo_outliers.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_instance_stereo_outliers.ordinal
_item_description.description "Uniquely identifies each stereo outlier."
#
_item.name "_pdbx_vrpt_instance_stereo_outliers.ordinal"
_item.category_id pdbx_vrpt_instance_stereo_outliers
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_instance_stereo_outliers.label_atom_id
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_stereo_outliers.label_atom_id"
_item.category_id pdbx_vrpt_instance_stereo_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_chiral-outlier.atom"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_stereo_outliers.problem
_item_description.description
;
The type of chiral problem that the label_atom_id has.
either "WRONG HAND" or "PLANAR"
;
#
_item.name "_pdbx_vrpt_instance_stereo_outliers.problem"
_item.category_id pdbx_vrpt_instance_stereo_outliers
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_chiral-outlier.problem"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
"WRONG HAND" .
PLANAR .
#
save_
#
save__pdbx_vrpt_instance_stereo_outliers.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_stereo_outliers.instance_id"
_item.category_id pdbx_vrpt_instance_stereo_outliers
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_stereo_outliers.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save_pdbx_vrpt_instance_intra_plane_outliers
_category.id pdbx_vrpt_instance_intra_plane_outliers
_category.description
;
Indicates that there is a problem with planarity of group defined in the standard_geometry.cif for amino
acids/proteins or nucleic acid.
Calculated by the Validation-pack program.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_intra_plane_outliers.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
_category_examples.detail
;
Example 1 - based on PDB entry 1o08
;
_category_examples.case
;
loop_
_pdbx_vrpt_instance_intra_plane_outliers.ordinal
_pdbx_vrpt_instance_intra_plane_outliers.instance_id
_pdbx_vrpt_instance_intra_plane_outliers.type
_pdbx_vrpt_instance_intra_plane_outliers.improper
_pdbx_vrpt_instance_intra_plane_outliers.omega
1 225 mainchain -16.25 ?
2 225 peptide ? -36.57
;
#
save_
#
save__pdbx_vrpt_instance_intra_plane_outliers.ordinal
_item_description.description "Uniquely identifies each planar outlier."
#
_item.name "_pdbx_vrpt_instance_intra_plane_outliers.ordinal"
_item.category_id pdbx_vrpt_instance_intra_plane_outliers
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_instance_intra_plane_outliers.type
_item_description.description
;
The type of chiral problem that the label_atom_id has. One of:
(A) "mainchain": The N label_atom_id of an amino acid residue is expected to be in the same plane as the Calpha,
C, and O atoms of the previous residue. If the improper torsion angle of these atoms is more than 10
degrees, this is flagged as a planarity deviation. From mmcif item "_pdbx_validate_main_chain_plane".
(B) "peptide": A deviation is flagged if the omega torsion angle of a peptide group differs by more than 30
degrees from the values expected for a proper cis or trans conformation (0 degrees and 180 degrees,
respectively). For mmcif item: "_pdbx_validate_peptide_omega".
(C) "sidechain": Certain groups of atoms in protein sidechains and nucleotide bases are expected to be in
the same plane. An atom's deviation from planarity is calculated by fitting a plane through these atoms
and then calculating distance of individual label_atom_id from the plane. Expected value of such distances have
been pre-calculated from data analysis (wwPDB, 2012). If an label_atom_id is modelled to be more than six times
farther than the pre-calculated value, the residue is flagged to have a sidechain planarity deviation.
From mmcif item "_pdbx_validate_planes".
;
#
_item.name "_pdbx_vrpt_instance_intra_plane_outliers.type"
_item.category_id pdbx_vrpt_instance_intra_plane_outliers
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_plane-outlier.type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
mainchain .
peptide .
sidechain .
#
save_
#
save__pdbx_vrpt_instance_intra_plane_outliers.improper
_item_description.description
;
For a type="mainchain" outlier, the improper torsion angle in degrees.
;
#
_item.name "_pdbx_vrpt_instance_intra_plane_outliers.improper"
_item.category_id pdbx_vrpt_instance_intra_plane_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_plane-outlier.improper"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_plane_outliers.omega
_item_description.description
;
For a type="peptide" outlier, the omega torsion angle in degrees.
;
#
_item.name "_pdbx_vrpt_instance_intra_plane_outliers.omega"
_item.category_id pdbx_vrpt_instance_intra_plane_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_plane-outlier.omega"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_plane_outliers.plane_rmsd
_item_description.description
;
For a type="sidechain" outlier, the root mean squared deviation from the mean plane in Angstroms.
;
#
_item.name "_pdbx_vrpt_instance_intra_plane_outliers.plane_rmsd"
_item.category_id pdbx_vrpt_instance_intra_plane_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_plane-outlier.planeRMSD"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_intra_plane_outliers.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_intra_plane_outliers.instance_id"
_item.category_id pdbx_vrpt_instance_intra_plane_outliers
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_intra_plane_outliers.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save_pdbx_vrpt_instance_clashes
_category.id pdbx_vrpt_instance_clashes
_category.description
;
A MolProbity all-atom pdbx_vrpt_instance_clashes outlier within the residue. Note that hydrogen atoms are added to the model
and optimized by the reduce program. Outliers often involve these added hydrogen atoms.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_clashes.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
_category_examples.detail
;
Example 1 - based on PDB entry 1o08
;
_category_examples.case
;
loop_
_pdbx_vrpt_instance_clashes.ordinal
_pdbx_vrpt_instance_clashes.instance_id
_pdbx_vrpt_instance_clashes.label_atom_id
_pdbx_vrpt_instance_clashes.cid
_pdbx_vrpt_instance_clashes.clashmag
_pdbx_vrpt_instance_clashes.dist
1 1 HG3 1 0.83 1.42
2 1 HG3 2 0.61 2.13
;
#
save_
#
save__pdbx_vrpt_instance_clashes.ordinal
_item_description.description "Uniquely identifies each clash instance."
#
_item.name "_pdbx_vrpt_instance_clashes.ordinal"
_item.category_id pdbx_vrpt_instance_clashes
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_instance_clashes.label_atom_id
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_clashes.label_atom_id"
_item.category_id pdbx_vrpt_instance_clashes
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_clash.atom"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_clashes.cid
_item_description.description
;
An identifier that cross references the other label_atom_id in the clash. The two atoms in the clash
will have the same unique cid.
;
#
_item.name "_pdbx_vrpt_instance_clashes.cid"
_item.category_id pdbx_vrpt_instance_clashes
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_clash.cid"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_clashes.clashmag
_item_description.description
;
The "magnitude" of the pdbx_vrpt_instance_clashes in Angstroms assessed by MolProbity. The MolProbity "magnitude" of a pdbx_vrpt_instance_clashes
is defined as the difference between the observed interatomic distance and the sum of the van der Waals
radii of the atoms involved.
;
#
_item.name "_pdbx_vrpt_instance_clashes.clashmag"
_item.category_id pdbx_vrpt_instance_clashes
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_clash.clashmag"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_clashes.dist
_item_description.description
;
The distance in Angstroms between two atoms involved a clash.
;
#
_item.name "_pdbx_vrpt_instance_clashes.dist"
_item.category_id pdbx_vrpt_instance_clashes
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_clash.dist"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_clashes.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_clashes.instance_id"
_item.category_id pdbx_vrpt_instance_clashes
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_clashes.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save_pdbx_vrpt_instance_symm_clashes
_category.id pdbx_vrpt_instance_symm_clashes
_category.description
;
A symmetry-related pdbx_vrpt_instance_clashes identified by Validation-pack. Symmetry related clashes are too-close
contacts between two atoms across a crystallographic symmetry contact.
Only relevant to crystallographic structures.
From mmcif item "_pdbx_validate_symm_contact".
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_symm_clashes.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_instance_symm_clashes.ordinal
_item_description.description "Uniquely identifies each symmetry clash."
#
_item.name "_pdbx_vrpt_instance_symm_clashes.ordinal"
_item.category_id pdbx_vrpt_instance_symm_clashes
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_instance_symm_clashes.label_atom_id
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_symm_clashes.label_atom_id"
_item.category_id pdbx_vrpt_instance_symm_clashes
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_symm-clash.atom"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_symm_clashes.symop
_item_description.description
;
The symmetry operator for the label_atom_id in the contact.
The 1_555 notation is crystallographic shorthand to describe a particular symmetry operator
(the number before the underscore) and any required translation (the three numbers following
the underscore). Symmetry operators are defined by the space group and the translations are
given for the three-unit cell axis (a, b, and c) where 5 indicates no translation and numbers
higher or lower signify the number of unit cell translations in the positive or negative direction.
For example, 4_565 indicates the use of symmetry operator 4 followed by a one-unit cell translation
in the positive b direction.
One of the atoms in the contact will have symop="1_555" that indicates the identity operator.
;
#
_item.name "_pdbx_vrpt_instance_symm_clashes.symop"
_item.category_id pdbx_vrpt_instance_symm_clashes
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_symm-clash.symop"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_symm_clashes.scid
_item_description.description
;
An identifier that cross references the other label_atom_id in the clash. The two atoms in the clash
will have the same unique scid.
;
#
_item.name "_pdbx_vrpt_instance_symm_clashes.scid"
_item.category_id pdbx_vrpt_instance_symm_clashes
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_symm-clash.scid"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_symm_clashes.clashmag
_item_description.description
;
The "magnitude" of the pdbx_vrpt_instance_clashes in Angstroms assessed by the validation package.
In this case, the "magnitude" of a pdbx_vrpt_instance_clashes is defined as 2.2 Angstrom
(or 1.6 Angstrom if either label_atom_id is a hydrogen atom) minus the interatomic distance.
;
#
_item.name "_pdbx_vrpt_instance_symm_clashes.clashmag"
_item.category_id pdbx_vrpt_instance_symm_clashes
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_symm-clash.clashmag"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_symm_clashes.dist
_item_description.description
;
The distance in Angstroms between two atoms involved a clash.
;
#
_item.name "_pdbx_vrpt_instance_symm_clashes.dist"
_item.category_id pdbx_vrpt_instance_symm_clashes
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_symm-clash.dist"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_symm_clashes.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_symm_clashes.instance_id"
_item.category_id pdbx_vrpt_instance_symm_clashes
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_symm_clashes.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save_pdbx_vrpt_instance_mogul_bond_outliers
_category.id pdbx_vrpt_instance_mogul_bond_outliers
_category.description
;
Bond outlier for ligand or modified amino acid/nucleic acid identified by the Mogul program.
It will involve two atoms. The Mogul software (Bruno et al., 2004) works by comparing the ligand geometry
with preferred molecular geometries derived from high-quality, small-molecule structures in
the Cambridge Structural pdbx_vrpt_database (CSD)
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_mogul_bond_outliers.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
_category_examples.detail
;
Example 1 - based on PDB entry 1o08
;
_category_examples.case
;
loop_
_pdbx_vrpt_instance_mogul_bond_outliers.ordinal
_pdbx_vrpt_instance_mogul_bond_outliers.instance_id
_pdbx_vrpt_instance_mogul_bond_outliers.atom_1
_pdbx_vrpt_instance_mogul_bond_outliers.atom_2
_pdbx_vrpt_instance_mogul_bond_outliers.obsval
_pdbx_vrpt_instance_mogul_bond_outliers.mean
_pdbx_vrpt_instance_mogul_bond_outliers.numobs
_pdbx_vrpt_instance_mogul_bond_outliers.stdev
_pdbx_vrpt_instance_mogul_bond_outliers.Zscore
_pdbx_vrpt_instance_mogul_bond_outliers.mindiff
1 227 O5 C1 1.47 1.41 9866 0.03 2.04 0.00
2 227 "P'" O1 1.96 1.59 23 0.02 19.44 0.34
;
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.obsval
_item_description.description
;
The observed value for the bond length that is the value
found in the structure being analyzed for the atoms involved.
;
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.obsval"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_mog-bond-outlier.obsval"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.mean
_item_description.description
;
The "ideal" value of the bond length. Source is mean value from
Mogul analysis of CSD structures that have a similar local chemistry.
;
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.mean"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_mog-bond-outlier.mean"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.stdev
_item_description.description
;
The standard deviation for the bond length. Source is standard deviation found
from Mogul analysis of CSD structures that have a similar local chemistry.
;
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.stdev"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_mog-bond-outlier.stdev"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.numobs
_item_description.description
;
The number of observations found for bond length or bond angle or torsion angle in the Mogul analysis.
;
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.numobs"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_mog-bond-outlier.numobs"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.Zscore
_item_description.description
;
The Zscore of the deviation of the bond length compared to the Mogul expected values
and standard deviation. A Z score is generally defined as the difference between an
observed value an expected or average value, divided by the standard deviations of the latter.
;
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.Zscore"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_mog-bond-outlier.Zscore"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.mindiff
_item_description.description
;
The difference to the nearest value of the bond length found in
the Mogul analysis.
;
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.mindiff"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_mog-bond-outlier.mindiff"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.atom_1
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.atom_1"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.atom_2
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.atom_2"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.instance_id"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_mogul_bond_outliers.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_instance_mogul_bond_outliers.ordinal
_item_description.description "Uniquely identifies each bond outlier."
#
_item.name "_pdbx_vrpt_instance_mogul_bond_outliers.ordinal"
_item.category_id pdbx_vrpt_instance_mogul_bond_outliers
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_instance_mogul_angle_outliers
_category.id pdbx_vrpt_instance_mogul_angle_outliers
_category.description
;
Bond angle outlier for ligand or modified amino acid/nucleic acid identified by the Mogul program.
It involves three atoms. The Mogul software (Bruno et al., 2004) works by comparing the ligand geometry
with preferred molecular geometries derived from high-quality, small-molecule structures in
the Cambridge Structural pdbx_vrpt_database (CSD).
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_mogul_angle_outliers.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.obsval
_item_description.description
;
The observed value for the bond angle that is the value found in
the structure being analyzed for the atoms involved.
;
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.obsval"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_mog-angle-outlier.obsval"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.mean
_item_description.description
;
The "ideal" value of the bond length or bond angle or torsion angle.
Source is mean value Mogul analysis of CSD structures that
have a similar local chemistry.
;
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.mean"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_mog-angle-outlier.mean"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.stdev
_item_description.description
;
The standard deviation for the bond angle.
Source is standard deviation found Mogul analysis of CSD structures
that have a similar local chemistry.
;
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.stdev"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_mog-angle-outlier.stdev"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.numobs
_item_description.description
;
The number of observations found for bond length in the Mogul analysis.
;
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.numobs"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_mog-angle-outlier.numobs"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.Zscore
_item_description.description
;
The Zscore of the deviation of the bond angle in the model compared to Mogul expected values
and standard deviation.
A Z score is generally defined as the difference between an observed value an expected or average value,
divided by the standard deviations of the latter.
;
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.Zscore"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_mog-angle-outlier.Zscore"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.mindiff
_item_description.description
;
The difference to the nearest value of the bond angle found in
the Mogul analysis.
;
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.mindiff"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_mog-angle-outlier.mindiff"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.atom_1
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.atom_1"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.atom_2
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.atom_2"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.atom_3
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.atom_3"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.instance_id"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_mogul_angle_outliers.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_instance_mogul_angle_outliers.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_instance_mogul_angle_outliers.ordinal"
_item.category_id pdbx_vrpt_instance_mogul_angle_outliers
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_instance_mogul_torsion_outliers
_category.id pdbx_vrpt_instance_mogul_torsion_outliers
_category.description
;
Torsion angle outlier for ligand or modified amino acid/nucleic acid identified by the Mogul program.
It will involve four atoms. The Mogul pdbx_vrpt_software (Bruno et al., 2004) works by comparing the
ligand geometry with preferred molecular geometries derived from high-quality, small-molecule
structures in the Cambridge Structural database (CSD).
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_mogul_torsion_outliers.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.obsval
_item_description.description
;
The observed value for the torsion angle, that is the value found in the structure being analyzed for the atoms involved.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.obsval"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_mog-torsion-outlier.obsval"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.mean
_item_description.description
;
The "ideal" value of the torsion angle.
Source is mean value from Mogul analysis
of CSD structures that have a similar local chemistry.
Units depend on the parameter being analyzed.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.mean"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_mog-torsion-outlier.mean"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.mindiff
_item_description.description
;
The difference to the nearest value of the torsion angle found in
the Mogul analysis.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.mindiff"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_mog-torsion-outlier.mindiff"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.numobs
_item_description.description
;
The number of observations found for torsion angle in the Mogul analysis.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.numobs"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_mog-torsion-outlier.numobs"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.stdev
_item_description.description
;
The standard deviation for the torsion angle.
Source is standard deviation found from Mogul analysis
of CSD structures that have a similar local chemistry.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.stdev"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_mog-torsion-outlier.stdev"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.local_density
_item_description.description
;
The local density is the percentage of observed Mogul torsion angles
within certain units of the query torsion angle.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.local_density"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_mog-torsion-outlier.local_density"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0. 0.
0. 100.
100. 100.
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.atom_1
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.atom_1"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.atom_2
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.atom_2"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.atom_3
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.atom_3"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.atom_4
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.atom_4"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code no
#
_item_type.code atcode
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.instance_id"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_mogul_torsion_outliers.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_instance_mogul_torsion_outliers.ordinal
_item_description.description "Uniquely identifies each torsion outlier."
#
_item.name "_pdbx_vrpt_instance_mogul_torsion_outliers.ordinal"
_item.category_id pdbx_vrpt_instance_mogul_torsion_outliers
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_instance_mogul_ring_outliers
_category.id pdbx_vrpt_instance_mogul_ring_outliers
_category.description
;
Unusual ring conformation identified by Mogul. Mogul finds similar ring and works out the
rmsd deviation of the ring torsion angles compared to the CSD similar rings.
Each ring involves five or six atoms.
The Mogul software (Bruno et al., 2004) works by comparing the ligand geometry
with preferred molecular geometries derived from high-quality, small-molecule structures in
the Cambridge Structural pdbx_vrpt_database (CSD).
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_instance_mogul_ring_outliers.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_instance_mogul_ring_outliers.atoms
_item_description.description
;
A comma separated list of label_atom_id names.
;
#
_item.name "_pdbx_vrpt_instance_mogul_ring_outliers.atoms"
_item.category_id pdbx_vrpt_instance_mogul_ring_outliers
_item.mandatory_code no
#
_item_type.code alphanum-csv
#
_item_examples.case O5,C1,C2
#
_item_aliases.alias_name "_mog-ring-outlier.atoms"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_ring_outliers.mean
_item_description.description
;
The "ideal" value of the bond length or bond angle or torsion angle.
Source is mean value from Mogul analysis of CSD structures that have
a similar local chemistry.
;
#
_item.name "_pdbx_vrpt_instance_mogul_ring_outliers.mean"
_item.category_id pdbx_vrpt_instance_mogul_ring_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_mog-ring-outlier.mean"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_ring_outliers.mindiff
_item_description.description
;
The difference to the nearest value thetorsion angle found in
the Mogul analysis.
;
#
_item.name "_pdbx_vrpt_instance_mogul_ring_outliers.mindiff"
_item.category_id pdbx_vrpt_instance_mogul_ring_outliers
_item.mandatory_code no
#
_item_units.code degrees
#
_item_type.code float
#
_item_aliases.alias_name "_mog-ring-outlier.mindiff"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_ring_outliers.stdev
_item_description.description
;
The standard deviation of the torsion angles.
Source is standard deviation found in Mogul analysis of
CSD structures that have a similar local chemistry.
;
#
_item.name "_pdbx_vrpt_instance_mogul_ring_outliers.stdev"
_item.category_id pdbx_vrpt_instance_mogul_ring_outliers
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_mog-ring-outlier.stdev"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_ring_outliers.numobs
_item_description.description
;
The number of observations found for torsion angles in the Mogul analysis.
;
#
_item.name "_pdbx_vrpt_instance_mogul_ring_outliers.numobs"
_item.category_id pdbx_vrpt_instance_mogul_ring_outliers
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_mog-ring-outlier.numobs"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_instance_mogul_ring_outliers.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_instance_mogul_ring_outliers.instance_id"
_item.category_id pdbx_vrpt_instance_mogul_ring_outliers
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_instance_mogul_ring_outliers.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_instance_mogul_ring_outliers.ordinal
_item_description.description "Uniquely identifies each ring outlier."
#
_item.name "_pdbx_vrpt_instance_mogul_ring_outliers.ordinal"
_item.category_id pdbx_vrpt_instance_mogul_ring_outliers
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_restraint_summary
_category.id pdbx_vrpt_restraint_summary
_category.description "Provides summaries on hte number of restraints used in the analysis"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_restraint_summary.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
_category_examples.detail
;
Example 1 - based on PDB entry 1o08
;
_category_examples.case
;
loop_
_pdbx_vrpt_restraint_summary.ordinal
_pdbx_vrpt_restraint_summary.description
_pdbx_vrpt_restraint_summary.value
1 "Total distance restraints" 1484
2 "Intra-residue (|i-j|=0)" 0
3 "Sequential (|i-j|=1)" 204
;
#
save_
#
save__pdbx_vrpt_restraint_summary.description
_item_description.description "The description of the restraint type."
#
_item.name "_pdbx_vrpt_restraint_summary.description"
_item.category_id pdbx_vrpt_restraint_summary
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_restraint_summary.description"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_restraint_summary.value
_item_description.description
;
The number of restraints or the value associated with the description.
;
#
_item.name "_pdbx_vrpt_restraint_summary.value"
_item.category_id pdbx_vrpt_restraint_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_restraint_summary.value"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_restraint_summary.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_restraint_summary.ordinal"
_item.category_id pdbx_vrpt_restraint_summary
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_residual_angle_violations
_category.id pdbx_vrpt_residual_angle_violations
_category.description "Dihedral-angle violation statistics within the bin"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_residual_angle_violations.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_residual_angle_violations.max_violation
_item_description.description " The maximum value of the dihedral-angle violation within the bin"
#
_item.name "_pdbx_vrpt_residual_angle_violations.max_violation"
_item.category_id pdbx_vrpt_residual_angle_violations
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_residual_angle_violation.max_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_residual_angle_violations.bins
_item_description.description "The violations are binned as small, medium and large violations based on its absolute value."
#
_item.name "_pdbx_vrpt_residual_angle_violations.bins"
_item.category_id pdbx_vrpt_residual_angle_violations
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_residual_angle_violation.bins"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_residual_angle_violations.violations_per_model
_item_description.description "Average number of violations per model is calculated by dividing the total number of violations in each bin by the size of the ensemble."
#
_item.name "_pdbx_vrpt_residual_angle_violations.violations_per_model"
_item.category_id pdbx_vrpt_residual_angle_violations
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_residual_angle_violation.violations_per_model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_residual_angle_violations.ordinal
_item_description.description "Uniquely identifies each residual angle violation."
#
_item.name "_pdbx_vrpt_residual_angle_violations.ordinal"
_item.category_id pdbx_vrpt_residual_angle_violations
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_distance_violation_summary
_category.id pdbx_vrpt_distance_violation_summary
_category.description "Violated and consistently violated statistics in different restraints type"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_distance_violation_summary.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_distance_violation_summary.restraint_type
_item_description.description "The restraint type (Intra-residue, Sequential, MediumRange, LongRange, InterChain, Total)"
#
_item.name "_pdbx_vrpt_distance_violation_summary.restraint_type"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
DisulfideBond .
HydrogenBond .
InterChain .
Intra-residue .
MediumRange .
LongRange .
Sequential .
Total .
#
_item_aliases.alias_name "_distance_violation_summary.restraint_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_summary.restraint_sub_type
_item_description.description "The restraint sub type (BackboneBackbone, BackboneSidechain, SidechainSidechain, all)"
#
_item.name "_pdbx_vrpt_distance_violation_summary.restraint_sub_type"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
all .
BackboneBackbone .
BackboneSidechain .
SidechainSidechain .
#
_item_aliases.alias_name "_distance_violation_summary.restraint_sub_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_summary.consistently_violated_count
_item_description.description " Number of restraints that are violated in all models"
#
_item.name "_pdbx_vrpt_distance_violation_summary.consistently_violated_count"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_distance_violation_summary.consistently_violated_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_summary.consistently_violated_percent_total
_item_description.description " Percentage of restraints that are violated in all models against total number of restraints"
#
_item.name "_pdbx_vrpt_distance_violation_summary.consistently_violated_percent_total"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violation_summary.consistently_violated_percent_total"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0.0 0.0
0.0 100.0
100.0 100.0
#
save_
#
save__pdbx_vrpt_distance_violation_summary.consistently_violated_percent_type
_item_description.description " Percentage of restraints that are violated in all models against number of restraints in a given restraint type."
#
_item.name "_pdbx_vrpt_distance_violation_summary.consistently_violated_percent_type"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violation_summary.consistently_violated_percent_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0.0 0.0
0.0 100.0
100.0 100.0
#
save_
#
save__pdbx_vrpt_distance_violation_summary.restraints_count
_item_description.description "Number of restraints in a given restraint type."
#
_item.name "_pdbx_vrpt_distance_violation_summary.restraints_count"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_distance_violation_summary.restraints_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_summary.violated_count
_item_description.description "Number of restraints that are violated at least in one model"
#
_item.name "_pdbx_vrpt_distance_violation_summary.violated_count"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_distance_violation_summary.violated_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_summary.percent_total
_item_description.description "Percentage of restraints in a given restraint type"
#
_item.name "_pdbx_vrpt_distance_violation_summary.percent_total"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violation_summary.percent_total"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0.0 0.0
0.0 100.0
100.0 100.0
#
save_
#
save__pdbx_vrpt_distance_violation_summary.violated_percent_total
_item_description.description "Percentage of restraints that are violated at least in one model in given restraint type against the total restraints."
#
_item.name "_pdbx_vrpt_distance_violation_summary.violated_percent_total"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violation_summary.violated_percent_total"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0.0 0.0
0.0 100.0
100.0 100.0
#
save_
#
save__pdbx_vrpt_distance_violation_summary.violated_percent_type
_item_description.description "Percentage of restraints that are violated at least in one model against the total number of restraints in a given restraints type."
#
_item.name "_pdbx_vrpt_distance_violation_summary.violated_percent_type"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violation_summary.violated_percent_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0.0 0.0
0.0 100.0
100.0 100.0
#
save_
#
save__pdbx_vrpt_distance_violation_summary.ordinal
_item_description.description "Uniquely identifies each violation summary."
#
_item.name "_pdbx_vrpt_distance_violation_summary.ordinal"
_item.category_id pdbx_vrpt_distance_violation_summary
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_distance_violation_model_summary
_category.id pdbx_vrpt_distance_violation_model_summary
_category.description " List of number of violated distance restraints in each model"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_distance_violation_model_summary.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_distance_violation_model_summary.max_violation
_item_description.description " The maximum value of violation of a particular restraint in an ensemble."
#
_item.name "_pdbx_vrpt_distance_violation_model_summary.max_violation"
_item.category_id pdbx_vrpt_distance_violation_model_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violations_in_model.max_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_model_summary.mean_violation
_item_description.description " The mean value of the violation of a given restraint in an ensemble."
#
_item.name "_pdbx_vrpt_distance_violation_model_summary.mean_violation"
_item.category_id pdbx_vrpt_distance_violation_model_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violations_in_model.mean_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_model_summary.PDB_model_num
_item_description.description
;
Model identifier. If the structure does not have multiple models then PDB_model_num will be "1".
;
#
_item.name "_pdbx_vrpt_distance_violation_model_summary.PDB_model_num"
_item.category_id pdbx_vrpt_distance_violation_model_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_distance_violations_in_model.model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_model_summary.standard_deviation
_item_description.description " The standard deviation of the value of the violations of a given restraint in an ensemble."
#
_item.name "_pdbx_vrpt_distance_violation_model_summary.standard_deviation"
_item.category_id pdbx_vrpt_distance_violation_model_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violations_in_model.standard_deviation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_model_summary.median_violation
_item_description.description " The median value of the violation of a given restraint in an ensemble"
#
_item.name "_pdbx_vrpt_distance_violation_model_summary.median_violation"
_item.category_id pdbx_vrpt_distance_violation_model_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violations_in_model.median_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_model_summary.ordinal
_item_description.description "Uniquely identifies each distance violation."
#
_item.name "_pdbx_vrpt_distance_violation_model_summary.ordinal"
_item.category_id pdbx_vrpt_distance_violation_model_summary
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_distance_violation_model_restraints
_category.id pdbx_vrpt_distance_violation_model_restraints
_category.description ">List of number of violated distance restraints in each model"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_distance_violation_model_restraints.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_distance_violation_model_restraints.dist_rest_type
_item_description.description "The type of distance restraint (intraresidue, sequential, etc.)."
#
_item.name "_pdbx_vrpt_distance_violation_model_restraints.dist_rest_type"
_item.category_id pdbx_vrpt_distance_violation_model_restraints
_item.mandatory_code yes
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
intraresidue .
sequential .
medium .
long .
interchain .
total .
#
_item_aliases.alias_name "_dist_rest_types.dist_rest_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_model_restraints.violations_count
_item_description.description "Number of violated restraints."
#
_item.name "_pdbx_vrpt_distance_violation_model_restraints.violations_count"
_item.category_id pdbx_vrpt_distance_violation_model_restraints
_item.mandatory_code yes
#
_item_type.code int
#
_item_aliases.alias_name "_dist_rest_types.violations_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_model_restraints.PDB_model_num
_item_description.description
;
The model number.
;
#
_item.name "_pdbx_vrpt_distance_violation_model_restraints.PDB_model_num"
_item.category_id pdbx_vrpt_distance_violation_model_restraints
_item.mandatory_code yes
#
_item_type.code text
#
_item_aliases.alias_name "_dist_rest_types.model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_model_restraints.ordinal
_item_description.description "Uniquely identifies each model restraint."
#
_item.name "_pdbx_vrpt_distance_violation_model_restraints.ordinal"
_item.category_id pdbx_vrpt_distance_violation_model_restraints
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_violated_dihedralangle_restraints
_category.id pdbx_vrpt_violated_dihedralangle_restraints
_category.description " Enumerated all dihedral-angle violations."
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_violated_dihedralangle_restraints.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.atom_1
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.atom_1"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_violated_dihedralangle_restraint.atom_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.atom_2
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.atom_2"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_violated_dihedralangle_restraint.atom_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.violation
_item_description.description
;
The measureed violation.
;
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.violation"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code degrees
#
_item_aliases.alias_name "_violated_dihedralangle_restraint.violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.atom_3
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.atom_3"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_violated_dihedralangle_restraint.atom_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.atom_4
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.atom_4"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_violated_dihedralangle_restraint.atom_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.rlist_id
_item_description.description "An identifier used to uniquely identify a particular restraints loop."
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.rlist_id"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_violated_dihedralangle_restraint.rlist_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.rest_id
_item_description.description "An identifier used to uniquely identify a restraint with in a particular restraint loop."
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.rest_id"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_violated_dihedralangle_restraint.rest_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.instance_id_1
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_1"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_1"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.instance_id_2
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_2"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_2"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.instance_id_3
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_3"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_3"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.instance_id_4
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_4"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_violated_dihedralangle_restraints.instance_id_4"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_violated_dihedralangle_restraints.ordinal
_item_description.description "Uniquely identifies each dihedral angle restraint."
#
_item.name "_pdbx_vrpt_violated_dihedralangle_restraints.ordinal"
_item.category_id pdbx_vrpt_violated_dihedralangle_restraints
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_distance_violations_ensemble_summary
_category.id pdbx_vrpt_distance_violations_ensemble_summary
_category.description " Distance violation statistics in an ensemble."
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_distance_violations_ensemble_summary.id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_distance_violations_ensemble_summary.fraction_of_ensemble_count
_item_description.description "Number of violated models for given set of violated restraints."
#
_item.name "_pdbx_vrpt_distance_violations_ensemble_summary.fraction_of_ensemble_count"
_item.category_id pdbx_vrpt_distance_violations_ensemble_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_distance_violation_in_ensemble.fraction_of_ensemble_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violations_ensemble_summary.fraction_of_ensemble_percent
_item_description.description "Percentage of violated models for given set of violated restraints"
#
_item.name "_pdbx_vrpt_distance_violations_ensemble_summary.fraction_of_ensemble_percent"
_item.category_id pdbx_vrpt_distance_violations_ensemble_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_distance_violation_in_ensemble.fraction_of_ensemble_percent"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violations_ensemble_summary.id
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_distance_violations_ensemble_summary.id"
_item.category_id pdbx_vrpt_distance_violations_ensemble_summary
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save_pdbx_vrpt_distance_violation_ensemble
_category.id pdbx_vrpt_distance_violation_ensemble
_category.description " This category enumerates the number of violated models for a given set of restraints."
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_distance_violation_ensemble.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_distance_violation_ensemble.dist_rest_type
_item_description.description "The type of distance restraint (intraresidue, sequential, etc.)"
#
_item.name "_pdbx_vrpt_distance_violation_ensemble.dist_rest_type"
_item.category_id pdbx_vrpt_distance_violation_ensemble
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
intraresidue .
sequential .
medium .
long .
interchain .
total .
#
_item_aliases.alias_name "_dist_rest_types2.dist_rest_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_ensemble.violations_count
_item_description.description "Number of violated restraints in ensemble."
#
_item.name "_pdbx_vrpt_distance_violation_ensemble.violations_count"
_item.category_id pdbx_vrpt_distance_violation_ensemble
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_dist_rest_types2.violations_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_distance_violation_ensemble.ensemble_distance_count
_item_description.description "Number of violated models for given set of violated restraint"
#
_item.name "_pdbx_vrpt_distance_violation_ensemble.ensemble_distance_count"
_item.category_id pdbx_vrpt_distance_violation_ensemble
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save__pdbx_vrpt_distance_violation_ensemble.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_distance_violation_ensemble.ordinal"
_item.category_id pdbx_vrpt_distance_violation_ensemble
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_dihedralangle_violations_summary
_category.id pdbx_vrpt_dihedralangle_violations_summary
_category.description
; Statistics about violated and consistently violated restraints. Restraints that are violated in
all models are called consistently violated restraints.
;
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_dihedralangle_violations_summary.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.restraint_type
_item_description.description "The dihedral-angle restraint type (PHI,PSI,etc)"
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.restraint_type"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
PHI .
PSI .
CHI1 .
CHI2 .
CHI21 .
Total .
#
_item_aliases.alias_name "_dihedralangle_violation_summary.restraint_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.consistently_violated_count
_item_description.description " Number of restraints that are violated in all models"
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.consistently_violated_count"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_dihedralangle_violation_summary.consistently_violated_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.consistently_violated_percent_total
_item_description.description " Percentage of restraints that are violated in all models against total number of restraints."
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.consistently_violated_percent_total"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_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_aliases.alias_name "_dihedralangle_violation_summary.consistently_violated_percent_total"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.consistently_violated_percent_type
_item_description.description
; Percentage of restraints that are violated in all models
against number of restraints in a given restraint type.
;
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.consistently_violated_percent_type"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_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_aliases.alias_name "_dihedralangle_violation_summary.consistently_violated_percent_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.restraints_count
_item_description.description "Number of restraints in a given restraint type."
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.restraints_count"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_dihedralangle_violation_summary.restraints_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.violated_count
_item_description.description "Number of restraints that are violated that are violated at least in one model."
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.violated_count"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_dihedralangle_violation_summary.violated_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.percent_total
_item_description.description "Percentage of restraints in a given restraint type."
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.percent_total"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_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_aliases.alias_name "_dihedralangle_violation_summary.percent_total"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.violated_percent_total
_item_description.description
; Percentage of restraints that are violated at least in one model
in given restraint type against the total restraints
;
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.violated_percent_total"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_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_aliases.alias_name "_dihedralangle_violation_summary.violated_percent_total"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.violated_percent_type
_item_description.description "Percentage of restraints that are violated at least in one model against the total number of restraints in a given restraints type"
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.violated_percent_type"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_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_aliases.alias_name "_dihedralangle_violation_summary.violated_percent_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violations_summary.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_dihedralangle_violations_summary.ordinal"
_item.category_id pdbx_vrpt_dihedralangle_violations_summary
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_dihedralangle_violation_model_summary
_category.id pdbx_vrpt_dihedralangle_violation_model_summary
_category.description "Number of violated restraints in a given model"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_dihedralangle_violation_model_summary.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model_summary.PDB_model_num
_item_description.description
;
Model number in summary.
;
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model_summary.PDB_model_num"
_item.category_id pdbx_vrpt_dihedralangle_violation_model_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_dihedralangle_violations_in_model.model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model_summary.max_violation
_item_description.description " The maximum value of violation of a particular restraint in an ensemble"
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model_summary.max_violation"
_item.category_id pdbx_vrpt_dihedralangle_violation_model_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_dihedralangle_violations_in_model.max_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model_summary.mean_violation
_item_description.description " The mean value of the violation of a given restraint in an ensemble."
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model_summary.mean_violation"
_item.category_id pdbx_vrpt_dihedralangle_violation_model_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_dihedralangle_violations_in_model.mean_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model_summary.standard_deviation
_item_description.description " The standard deviation of the value of the violations of a given restraint in an ensemble."
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model_summary.standard_deviation"
_item.category_id pdbx_vrpt_dihedralangle_violation_model_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_dihedralangle_violations_in_model.standard_deviation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model_summary.median_violation
_item_description.description " The median value of the violation of a given restraint in an ensemble"
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model_summary.median_violation"
_item.category_id pdbx_vrpt_dihedralangle_violation_model_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_dihedralangle_violations_in_model.median_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model_summary.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model_summary.ordinal"
_item.category_id pdbx_vrpt_dihedralangle_violation_model_summary
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_dihedralangle_violation_model
_category.id pdbx_vrpt_dihedralangle_violation_model
_category.description " Number of violated restraints ina given model."
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_dihedralangle_violation_model.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model.ang_rest_type
_item_description.description "The type of dihedral-angle restraint"
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model.ang_rest_type"
_item.category_id pdbx_vrpt_dihedralangle_violation_model
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
PHI .
PSI .
CHI1 .
CHI2 .
CHI21 .
Total .
#
_item_aliases.alias_name "_ang_rest_types.ang_rest_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model.violations_count
_item_description.description "Number of violated restraints."
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model.violations_count"
_item.category_id pdbx_vrpt_dihedralangle_violation_model
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ang_rest_types.violations_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model.PDB_model_num
_item_description.description
;
Model number.
;
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model.PDB_model_num"
_item.category_id pdbx_vrpt_dihedralangle_violation_model
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ang_rest_types.model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_model.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_dihedralangle_violation_model.ordinal"
_item.category_id pdbx_vrpt_dihedralangle_violation_model
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_dihedralangle_violation_ensemble_summary
_category.id pdbx_vrpt_dihedralangle_violation_ensemble_summary
_category.description " Dihedral-angle violation statistics in the ensemble"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_dihedralangle_violation_ensemble_summary.id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_ensemble_summary.fraction_of_ensemble_count
_item_description.description "Number of violated models for given set of violated restraints"
#
_item.name "_pdbx_vrpt_dihedralangle_violation_ensemble_summary.fraction_of_ensemble_count"
_item.category_id pdbx_vrpt_dihedralangle_violation_ensemble_summary
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_dihedralangle_violation_in_ensemble.fraction_of_ensemble_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_ensemble_summary.fraction_of_ensemble_percent
_item_description.description "Percentage of violated models for given set of violated restraints"
#
_item.name "_pdbx_vrpt_dihedralangle_violation_ensemble_summary.fraction_of_ensemble_percent"
_item.category_id pdbx_vrpt_dihedralangle_violation_ensemble_summary
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_dihedralangle_violation_in_ensemble.fraction_of_ensemble_percent"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_violation_ensemble_summary.id
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_dihedralangle_violation_ensemble_summary.id"
_item.category_id pdbx_vrpt_dihedralangle_violation_ensemble_summary
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save_pdbx_vrpt_dihedralangle_ensemble_violation
_category.id pdbx_vrpt_dihedralangle_ensemble_violation
_category.description " Dihedral-angle violation statistics in the ensemble."
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_dihedralangle_ensemble_violation.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_dihedralangle_ensemble_violation.ang_rest_type
_item_description.description "The type of dihedral-angle restraint."
#
_item.name "_pdbx_vrpt_dihedralangle_ensemble_violation.ang_rest_type"
_item.category_id pdbx_vrpt_dihedralangle_ensemble_violation
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
PHI .
PSI .
CHI1 .
CHI2 .
CHI21 .
Total .
#
_item_aliases.alias_name "_ang_rest_types.ang_rest_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_ensemble_violation.violations_count
_item_description.description "Number of violated restraints "
#
_item.name "_pdbx_vrpt_dihedralangle_ensemble_violation.violations_count"
_item.category_id pdbx_vrpt_dihedralangle_ensemble_violation
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ang_rest_types.violations_count"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_dihedralangle_ensemble_violation.ensemble_dihedral_count
_item_description.description "Indicates the count of the ensemble"
#
_item.name "_pdbx_vrpt_dihedralangle_ensemble_violation.ensemble_dihedral_count"
_item.category_id pdbx_vrpt_dihedralangle_ensemble_violation
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save__pdbx_vrpt_dihedralangle_ensemble_violation.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_dihedralangle_ensemble_violation.ordinal"
_item.category_id pdbx_vrpt_dihedralangle_ensemble_violation
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_residual_distance_violations
_category.id pdbx_vrpt_residual_distance_violations
_category.description "Summary of distance violations in different bins based on its magnitude of violation"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_residual_distance_violations.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_residual_distance_violations.max_violation
_item_description.description
;The maximum value of distance violation with in the given bin
;
#
_item.name "_pdbx_vrpt_residual_distance_violations.max_violation"
_item.category_id pdbx_vrpt_residual_distance_violations
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_residual_distance_violation.max_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_residual_distance_violations.bins
_item_description.description "The violations are binned as small, medium and large violations based on its absolute value."
#
_item.name "_pdbx_vrpt_residual_distance_violations.bins"
_item.category_id pdbx_vrpt_residual_distance_violations
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_residual_distance_violation.bins"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_residual_distance_violations.violations_per_model
_item_description.description "Average number of violations per model is calculated by dividing the total number of violations in each bin by the size of the ensemble."
#
_item.name "_pdbx_vrpt_residual_distance_violations.violations_per_model"
_item.category_id pdbx_vrpt_residual_distance_violations
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_residual_distance_violation.violations_per_model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_residual_distance_violations.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_residual_distance_violations.ordinal"
_item.category_id pdbx_vrpt_residual_distance_violations
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_most_violated_distance_restraints
_category.id pdbx_vrpt_most_violated_distance_restraints
_category.description " Restraints that are violated in more than one models"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_most_violated_distance_restraints.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.altcode_1
_item_description.description
;
This attribute will be set if the model has atoms with the alternate position indicator set.
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.altcode_1"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_distance_restraint.altcode_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.chain_1
_item_description.description
;
The auth_asym_id obtained from cif item _atom_site.auth_asym_id.
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.chain_1"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_distance_restraint.chain_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.resnum_1
_item_description.description
;
The residue number aka sequence id for a residue.
Obtained from _atom_site.auth_seq_id
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.resnum_1"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_distance_restraint.resnum_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.resname_1
_item_description.description
;
The "residue type", this is the name of the chemical component from the PDB chemical component dictionary.
Obtained from _atom_site.auth_comp_id
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.resname_1"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code ucode
#
_item_aliases.alias_name "_most_violated_distance_restraint.resname_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.icode_1
_item_description.description
;
Insertion code for residue from _atom_site.pdbx_PDB_ins_code
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.icode_1"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_distance_restraint.icode_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.ent_1
_item_description.description
;
The entity id for the residue or chain. This is from item _atom_site.label_entity_id.
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.ent_1"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_distance_restraints.ent_1"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
_item_aliases.alias_name "_most_violated_distance_restraint.ent_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.said_1
_item_description.description
;
The _atom_site.label_asym_id label for the residue. Normally this is the same as the chain.
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.said_1"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_distance_restraints.said_1"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
_item_aliases.alias_name "_most_violated_distance_restraint.said_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.seq_1
_item_description.description
;
From cif item _atom_site.label_seq_id "a pointer to _entity_poly_seq.num"
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.seq_1"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_distance_restraint.seq_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.chain_2
_item_description.description
;
The auth_asym_id identifier for the residue.
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.chain_2"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_distance_restraint.chain_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.altcode_2
_item_description.description
;
This attribute will be set if the pdbx_vrpt_model_instance has atoms with the alternate position indicator set.
Obtained from _atom_site.label_alt_id
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.altcode_2"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_distance_restraint.altcode_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.atom_1
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.atom_1"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_most_violated_distance_restraint.atom_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.resnum_2
_item_description.description
;
The residue number aka sequence id for a residue.
Obtained from _atom_site.auth_seq_id
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.resnum_2"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_distance_restraint.resnum_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.resname_2
_item_description.description
;
The "residue type", this is the name of the chemical component from the PDB chemical component dictionary.
Obtained from _atom_site.auth_comp_id
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.resname_2"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code ucode
#
_item_aliases.alias_name "_most_violated_distance_restraint.resname_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.seq_2
_item_description.description
;
From cif item _atom_site.label_seq_id "a pointer to _entity_poly_seq.num"
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.seq_2"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_distance_restraint.seq_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.said_2
_item_description.description
;
The _atom_site.label_asym_id label for the residue. Normally this is the same as the chain.
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.said_2"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_distance_restraints.said_2"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
_item_aliases.alias_name "_most_violated_distance_restraint.said_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.ent_2
_item_description.description
;
The entity id for the residue or chain. This is from item _atom_site.label_entity_id that is a pointer to _entity.id.
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.ent_2"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_distance_restraints.ent_2"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
_item_aliases.alias_name "_most_violated_distance_restraint.ent_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.icode_2
_item_description.description
;
Insertion code for residue from _atom_site.pdbx_PDB_ins_code
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.icode_2"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_distance_restraint.icode_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.atom_2
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.atom_2"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_most_violated_distance_restraint.atom_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.mean_distance_violation
_item_description.description "Mean distance violation over the violated models"
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.mean_distance_violation"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_most_violated_distance_restraint.mean_distance_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.median_violation
_item_description.description "The median value of the violation of a given restraint in an ensemble"
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.median_violation"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_most_violated_distance_restraint.median_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.standard_deviation
_item_description.description " The standard deviation of the value of the violations of a given restraint in an ensemble"
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.standard_deviation"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_most_violated_distance_restraint.standard_deviation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.violated_models
_item_description.description " Number of violated models for a given restraint or set of restraints"
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.violated_models"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_distance_restraint.violated_models"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.rlist_id
_item_description.description "An identifier used to uniquely identify a particular restraints loop."
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.rlist_id"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_distance_restraint.rlist_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.rest_id
_item_description.description "An identifier used to uniquely identify a restraint with in a particular restraint loop"
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.rest_id"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_distance_restraint.rest_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_distance_restraints.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_most_violated_distance_restraints.ordinal"
_item.category_id pdbx_vrpt_most_violated_distance_restraints
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_violated_distance_restraints
_category.id pdbx_vrpt_violated_distance_restraints
_category.description " List of all violated distance restraints"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_violated_distance_restraints.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_violated_distance_restraints.atom_1
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
The first atom in the pair.
;
#
_item.name "_pdbx_vrpt_violated_distance_restraints.atom_1"
_item.category_id pdbx_vrpt_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_violated_distance_restraint.atom_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_distance_restraints.atom_2
_item_description.description
;
An label_atom_id name from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
The second atom in the pair.
;
#
_item.name "_pdbx_vrpt_violated_distance_restraints.atom_2"
_item.category_id pdbx_vrpt_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_violated_distance_restraint.atom_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_distance_restraints.violation
_item_description.description " Absolute value of the violation"
#
_item.name "_pdbx_vrpt_violated_distance_restraints.violation"
_item.category_id pdbx_vrpt_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_violated_distance_restraint.violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_distance_restraints.rlist_id
_item_description.description "An identifier used to uniquely identify a particular restraints loop"
#
_item.name "_pdbx_vrpt_violated_distance_restraints.rlist_id"
_item.category_id pdbx_vrpt_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_violated_distance_restraint.rlist_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_distance_restraints.rest_id
_item_description.description "An identifier used to uniquely identify a restraint with in a particular restraint loop"
#
_item.name "_pdbx_vrpt_violated_distance_restraints.rest_id"
_item.category_id pdbx_vrpt_violated_distance_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_violated_distance_restraint.rest_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_violated_distance_restraints.instance_id_1
_item_description.description "A pointer to the first atom fro pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_violated_distance_restraints.instance_id_1"
_item.category_id pdbx_vrpt_violated_distance_restraints
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_violated_distance_restraints.instance_id_1"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_violated_distance_restraints.instance_id_2
_item_description.description "A pointer to pdbx_vrpt_model_instance.id for second atom"
#
_item.name "_pdbx_vrpt_violated_distance_restraints.instance_id_2"
_item.category_id pdbx_vrpt_violated_distance_restraints
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_violated_distance_restraints.instance_id_2"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_violated_distance_restraints.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_violated_distance_restraints.ordinal"
_item.category_id pdbx_vrpt_violated_distance_restraints
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_most_violated_dihedralangle_restraints
_category.id pdbx_vrpt_most_violated_dihedralangle_restraints
_category.description "Dihedral-angle restraints that are violated in more than one model"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.altcode_1
_item_description.description
;
This attribute will be set if the first pdb x_vrpt_model_instance has atoms with the alternate position indicator set.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.altcode_1"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.altcode_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.chain_1
_item_description.description
;
The auth_asym_id identifier for the first residue or from cif item _atom_site.auth_asym_id.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.chain_1"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.chain_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.resnum_1
_item_description.description
;
The residue number aka sequence id for the first residue.
Obtained from _atom_site.auth_seq_id
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.resnum_1"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.resnum_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.resname_1
_item_description.description
;
The firs "residue type", this is the name of the chemical component from the PDB chemical component dictionary.
Obtained from _atom_site.auth_comp_id
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.resname_1"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code ucode
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.resname_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.icode_1
_item_description.description
;
Insertion code for first residue from _atom_site.pdbx_PDB_ins_code
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.icode_1"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.icode_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.ent_1
_item_description.description
;
The entity id for the first residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_1"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_1"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.ent_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.said_1
_item_description.description
;
The _atom_site.label_asym_id label for the first residue. Normally this is the same as the chain.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_1"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_1"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.said_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.seq_1
_item_description.description
;
From cif item _atom_site.label_seq_id "a pointer to _entity_poly_seq.num"
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.seq_1"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.seq_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.atom_1
_item_description.description
;
The first atom label from cif item _atom_site.label_atom_id and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.atom_1"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.atom_1"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.chain_2
_item_description.description
;
The auth_asym_id identifier for the second residue or auth_asym_id obtained from cif item _atom_site.auth_asym_id.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.chain_2"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.chain_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.altcode_2
_item_description.description
;
This attribute will be set if the second atom has the alternate position indicator set.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.altcode_2"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.altcode_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.resnum_2
_item_description.description
;
The residue number aka sequence id for the second residue.
Obtained from _atom_site.auth_seq_id
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.resnum_2"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.resnum_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.resname_2
_item_description.description
;
The "residue type" of the second atom, this is the name of the chemical component from the PDB chemical component dictionary.
Obtained from _atom_site.auth_comp_id.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.resname_2"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code ucode
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.resname_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.seq_2
_item_description.description
;
The sequence number for the second atom mrom cif item _atom_site.label_seq_id "a pointer to _entity_poly_seq.num"
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.seq_2"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.seq_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.said_2
_item_description.description
;
The _atom_site.label_asym_id label for the second residue. Normally this is the same as the chain.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_2"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_2"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.said_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.ent_2
_item_description.description
;
The entity id for the second residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_2"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_2"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.ent_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.icode_2
_item_description.description
;
Insertion code for second residue from _atom_site.pdbx_PDB_ins_code
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.icode_2"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.icode_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.atom_2
_item_description.description
;
An label_atom_id name for the second item from cif item _atom_site.label_atom_id
and _chem_comp_atom.atom_id.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.atom_2"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.atom_2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.mean_angle_violation
_item_description.description " Mean value of dihedral-angle violation over all violated models"
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.mean_angle_violation"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.mean_angle_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.standard_deviation
_item_description.description " The standard deviation of the value of the violations of a given restraint in an ensemble"
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.standard_deviation"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.standard_deviation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.median_violation
_item_description.description "The median value of the violation of a given restraint in an ensemble"
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.median_violation"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.median_violation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.altcode_3
_item_description.description
;
Alternate position setting for the third atom.
Obtained from _atom_site.label_alt_id
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.altcode_3"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.altcode_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.chain_3
_item_description.description
;
The auth_asym_id identifier for the third residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.chain_3"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.chain_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.resnum_3
_item_description.description
;
The residue number aka sequence id for the third residue.
Obtained from _atom_site.auth_seq_id.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.resnum_3"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.resnum_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.resname_3
_item_description.description
;
The "residue type", of the third residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.resname_3"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code ucode
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.resname_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.icode_3
_item_description.description
;
Insertion code for third residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.icode_3"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.icode_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.ent_3
_item_description.description
;
The entity id for the third residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_3"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_3"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.ent_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.said_3
_item_description.description
;
The _atom_site.label_asym_id label for the third residue. Normally this is the same as the chain.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_3"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_3"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.said_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.seq_3
_item_description.description
;
From cif item _atom_site.label_seq_id for the third residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.seq_3"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.seq_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.atom_3
_item_description.description
;
The label_atom_id name for the third atom.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.atom_3"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.atom_3"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.altcode_4
_item_description.description
;
This attribute will be set if the alternate position is set for the fourth atom.
Obtained from _atom_site.label_alt_id
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.altcode_4"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.altcode_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.chain_4
_item_description.description
;
The auth_asym_id identifier for the fourth residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.chain_4"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.chain_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.resnum_4
_item_description.description
;
The residue number aka sequence id for the fourth residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.resnum_4"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.resnum_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.resname_4
_item_description.description
;
The "residue type", of the fourth atom.
Obtained from _atom_site.auth_comp_id
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.resname_4"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code ucode
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.resname_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.icode_4
_item_description.description
;
Insertion code for fourth residue.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.icode_4"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.icode_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.ent_4
_item_description.description
;
The entity id for the fourth atom.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_4"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ent_4"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.ent_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.said_4
_item_description.description
;
The _atom_site.label_asym_id label for the fourth atom. Normally this is the same as the chain.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_4"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_most_violated_dihedralangle_restraints.said_4"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.said_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.seq_4
_item_description.description
;
From cif item _atom_site.label_seq_id of fourth atom.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.seq_4"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.seq_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.atom_4
_item_description.description
;
The label_atom_id name for the fourth atom.
;
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.atom_4"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code atcode
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.atom_4"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.rlist_id
_item_description.description "An identifier used to uniquely identify a particular restraints loop."
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.rlist_id"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.rlist_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.rest_id
_item_description.description "An identifier used to uniquely identify a restraint with in a particular restraint loop."
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.rest_id"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.rest_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.violated_models
_item_description.description "number of violated models for a given restraint or set of restraints"
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.violated_models"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_most_violated_dihedralangle_restraint.violated_models"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_most_violated_dihedralangle_restraints.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_most_violated_dihedralangle_restraints.ordinal"
_item.category_id pdbx_vrpt_most_violated_dihedralangle_restraints
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_model_instance_geometry
_category.id pdbx_vrpt_model_instance_geometry
_category.description " This category formation on the geometry of all residues"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_model_instance_geometry.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_model_instance_geometry.OWAB
_item_description.description
;
The Occupancy-Weighted Average B (OWAB) value per residue (in units Angstroms squared).
This value is calculated by multiplying the B factor for each label_atom_id in the residue by its occupancy and
then averaging this value over all atoms in the residue.
X-ray specific produced by the EDS step.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.OWAB"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms_squared
#
_item_aliases.alias_name "_ModelledSubgroup.owab"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.residue_inclusion
_item_description.description
;
The proportion of all atoms of the residue in density
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.residue_inclusion"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.residue_inclusion"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_pdbx_item_context.type WWPDB_DEPRECATED
_pdbx_item_context.item_name "_pdbx_vrpt_model_instance_geometry.residue_inclusion"
#
save_
#
save__pdbx_vrpt_model_instance_geometry.num_H_reduce
_item_description.description
;
This is the number of hydrogen atoms added and optimized by the MolProbity reduce software as part of the
all-atom clashscore.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.num_H_reduce"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledSubgroup.num-H-reduce"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ
_item_description.description
;
The number of bond lengths compared to "standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledSubgroup.num_bonds_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.bonds_RMSZ
_item_description.description
;
The overall root mean square of the Z-score for deviations of bond lengths in comparison to
"standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.bonds_RMSZ"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.bonds_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.num_angles_RMSZ
_item_description.description
;
The number of bond angles compared to "standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.num_angles_RMSZ"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledSubgroup.num_angles_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.angles_RMSZ
_item_description.description
;
The overall root mean square of the Z-score for deviations of bond angles in comparison to
"standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.angles_RMSZ"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.angles_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry
_item_description.description
;
The software used to calculate the bond and angle RMSZ statistics.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
molprobity .
mogul .
#
save_
#
save__pdbx_vrpt_model_instance_geometry.average_occupancy
_item_description.description
;
The average occupancy for the residue. Hydrogen atoms are excluded from consideration.
X-ray specific produce by the EDS step.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.average_occupancy"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.avgoccu"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.ligand_chirality_outlier
_item_description.description
;
A flag indicating of a ligand has a chirality outlier.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.ligand_chirality_outlier"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_ModelledSubgroup.ligand_chirality_outlier"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
Y .
N .
#
save_
#
save__pdbx_vrpt_model_instance_geometry.validate
_item_description.description
;
A flag for NMR entries to indicate if a residue should be included in calculating the
overall entry scores ("True") or if it should be excluded from such calculations ("False").
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.validate"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
True .
False .
#
_item_aliases.alias_name "_ModelledSubgroup.validate"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.cyrange_domain_id
_item_description.description
;
Identifier of the well-defined core (domain) to which the residue belongs,
as determined by Cyrange.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.cyrange_domain_id"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledSubgroup.cyrange_domain_id"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.cis_peptide
_item_description.description
;
A flag to indicate that the residue is a cis-peptide.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.cis_peptide"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_ModelledSubgroup.cis_peptide"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
Y .
N .
#
save_
#
save__pdbx_vrpt_model_instance_geometry.RNA_score
_item_description.description
;
MolProbity RNA match quality parameter "suiteness".
The suiteness is a measure of how well the detailed local backbone conformation fits one of the most
commonly observed (and thus presumably most favorable) conformational clusters.
Varies between 1.0 meaning a good match to a commonly observed cluster to 0.0 meaning an outlier.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.RNA_score"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.RNAscore"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.RNA_suite
_item_description.description
;
MolProbity RNA_suite conformation analysis.
RNA specific produced by the molprobity step.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.RNA_suite"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_ModelledSubgroup.RNAsuite"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
NonRotameric .
NotAvailable .
Rotameric .
Triaged/NotBinned .
#
save_
#
save__pdbx_vrpt_model_instance_geometry.RNA_pucker
_item_description.description
;
Placeholder for reporting RNA pucker problem from MolProbity.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.RNA_pucker"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_ModelledSubgroup.RNApucker"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.flippable_sidechain
_item_description.description
;
MolProbity identifies side chains of asparagine, glutamine and histidine that can be be rotated ("flipped")
to make optimal hydrogen bonds, improving its contacts with its neighbours, without affecting their fit to
the experimental electron density.
These residues will have flippable_sidechain="1".
Protein and polypeptide specific produced by the molprobity step.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.flippable_sidechain"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_ModelledSubgroup.flippable-sidechain"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_item_enumeration.value 1
_item_enumeration.detail .
#
save_
#
save__pdbx_vrpt_model_instance_geometry.ramachandran_class
_item_description.description
;
MolProbity Ramachandran plot classification for this residue one of "Favored", "Allowed" or "OUTLIER".
Example: ramachandran_class="Favored"
Protein and polypeptide specific produced by the molprobity step.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.ramachandran_class"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_ModelledSubgroup.rama"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
Favored .
Allowed .
OUTLIER .
#
save_
#
save__pdbx_vrpt_model_instance_geometry.rotamer_class
_item_description.description
;
For proteins the MolProbity classification of the side conformation from the chi dihedral angles.
For proline the ring pucker is classified as "Cg_endo", "Cg_exo" or "OUTLIER"
Examples of common observed classifications:
Protein and polypeptide specific produced by the molprobity step.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.rotamer_class"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code line
#
loop_
_item_examples.case
mt
t
OUTLIER
m
p
m-20
m-85
tp
t80
mt-10
Cg_endo
Cg_exo
#
_item_aliases.alias_name "_ModelledSubgroup.rota"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.phi
_item_description.description
;
The phi torsion angle for the residue in degrees.
Protein and polypeptide specific produced by the molprobity step.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.phi"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.phi"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.psi
_item_description.description
;
The psi torsion angle for the residue in degrees.
Protein and polypeptide specific produced by the molprobity step.
;
#
_item.name "_pdbx_vrpt_model_instance_geometry.psi"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.psi"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_geometry.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_model_instance_geometry.instance_id"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_model_instance_geometry.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_model_instance_geometry.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_model_instance_geometry.ordinal"
_item.category_id pdbx_vrpt_model_instance_geometry
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_model_instance_density
_category.id pdbx_vrpt_model_instance_density
_category.description " This category provides information on X-ray density analysis of a residue. It is not DEPRECATED"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_model_instance_density.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
_pdbx_category_context.type WWPDB_DEPRECATED
_pdbx_category_context.category_id pdbx_vrpt_model_instance_density
#
save_
#
save__pdbx_vrpt_model_instance_density.natoms_eds
_item_description.description
;
The number of atoms in the residue returned by the EDS software.
;
#
_item.name "_pdbx_vrpt_model_instance_density.natoms_eds"
_item.category_id pdbx_vrpt_model_instance_density
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledSubgroup.NatomsEDS"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_density.RSRCC
_item_description.description
;
The real space correlation coefficient for the instance. This is an alternative to RSR for assessing how well
the residue's calculated electron density map matches the EDS electron density map calculated from the
experimental diffraction data. A value above 0.95 normally indicates a very
good fit. RSCC around 0.90 are generally OK. A poor fit results in a value around or below 0.80.
X-ray specific produced by the EDS step.
;
#
_item.name "_pdbx_vrpt_model_instance_density.RSRCC"
_item.category_id pdbx_vrpt_model_instance_density
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.rscc"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_density.RSR
_item_description.description
;
Real Space R-value (RSR) for the residue from the EDS generated map.
X-ray specific produced by the EDS step.
;
#
_item.name "_pdbx_vrpt_model_instance_density.RSR"
_item.category_id pdbx_vrpt_model_instance_density
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.rsr"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_density.RSRZ
_item_description.description
;
RSR Z-score (RSRZ) is a normalisation of RSR specific to a residue type and a resolution bin.
RSRZ is calculated only for standard amino acids and nucleotides in protein, DNA and RNA chains.
A residue is considered an RSRZ outlier if its RSRZ value is greater than 2.
X-ray specific produced by the EDS step.
;
#
_item.name "_pdbx_vrpt_model_instance_density.RSRZ"
_item.category_id pdbx_vrpt_model_instance_density
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.rsrz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_model_instance_density.ligand_density_outlier
_item_description.description
;
A flag indicating an outlier in the electron density map for a ligand.
;
#
_item.name "_pdbx_vrpt_model_instance_density.ligand_density_outlier"
_item.category_id pdbx_vrpt_model_instance_density
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_ModelledSubgroup.ligand_density_outlier"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
Y .
N .
#
save_
#
save__pdbx_vrpt_model_instance_density.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_model_instance_density.instance_id"
_item.category_id pdbx_vrpt_model_instance_density
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_model_instance_density.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_model_instance_density.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_model_instance_density.ordinal"
_item.category_id pdbx_vrpt_model_instance_density
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_model_instance_map_fitting
_category.id pdbx_vrpt_model_instance_map_fitting
_category.description " This category provides information on per residue map fitting analysis"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_model_instance_map_fitting.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_model_instance_map_fitting.natoms_eds
_item_description.description
;
The number of atoms in the residue returned by the EDS software.
;
#
_item.name "_pdbx_vrpt_model_instance_map_fitting.natoms_eds"
_item.category_id pdbx_vrpt_model_instance_map_fitting
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_ModelledSubgroup.NatomsEDS"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_item_related.related_name "_pdbx_vrpt_model_instance_density.natoms_eds"
_item_related.function_code replaces
#
save_
#
save__pdbx_vrpt_model_instance_map_fitting.RSRCC
_item_description.description
;
The real space correlation coefficient for the instance. This is an alternative to RSR for assessing how well
the residue's calculated electron density map matches the EDS electron density map calculated from the
experimental diffraction data. A value above 0.95 normally indicates a very
good fit. RSCC around 0.90 are generally OK. A poor fit results in a value around or below 0.80.
X-ray specific produced by the EDS step.
;
#
_item.name "_pdbx_vrpt_model_instance_map_fitting.RSRCC"
_item.category_id pdbx_vrpt_model_instance_map_fitting
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.rscc"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_item_related.related_name "_pdbx_vrpt_model_instance_density.RSRCC"
_item_related.function_code replaces
#
save_
#
save__pdbx_vrpt_model_instance_map_fitting.RSR
_item_description.description
;
Real Space R-value (RSR) for the residue from the EDS generated map.
X-ray specific produced by the EDS step.
;
#
_item.name "_pdbx_vrpt_model_instance_map_fitting.RSR"
_item.category_id pdbx_vrpt_model_instance_map_fitting
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.rsr"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_item_related.related_name "_pdbx_vrpt_model_instance_density.RSR"
_item_related.function_code replaces
#
save_
#
save__pdbx_vrpt_model_instance_map_fitting.RSRZ
_item_description.description
;
RSR Z-score (RSRZ) is a normalisation of RSR specific to a residue type and a resolution bin.
RSRZ is calculated only for standard amino acids and nucleotides in protein, DNA and RNA chains.
A residue is considered an RSRZ outlier if its RSRZ value is greater than 2.
X-ray specific produced by the EDS step.
;
#
_item.name "_pdbx_vrpt_model_instance_map_fitting.RSRZ"
_item.category_id pdbx_vrpt_model_instance_map_fitting
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.rsrz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_item_related.related_name "_pdbx_vrpt_model_instance_density.RSRZ"
_item_related.function_code replaces
#
save_
#
save__pdbx_vrpt_model_instance_map_fitting.ligand_density_outlier
_item_description.description
;
A flag indicating an outlier in the electron density map for a ligand.
;
#
_item.name "_pdbx_vrpt_model_instance_map_fitting.ligand_density_outlier"
_item.category_id pdbx_vrpt_model_instance_map_fitting
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_ModelledSubgroup.ligand_density_outlier"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
Y .
N .
#
_item_related.related_name "_pdbx_vrpt_model_instance_density.ligand_density_outlier"
_item_related.function_code replaces
#
save_
#
save__pdbx_vrpt_model_instance_map_fitting.residue_inclusion
_item_description.description
;
The proportion of all atoms of the residue in density
;
#
_item.name "_pdbx_vrpt_model_instance_map_fitting.residue_inclusion"
_item.category_id pdbx_vrpt_model_instance_map_fitting
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_ModelledSubgroup.residue_inclusion"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
_item_related.related_name "_pdbx_vrpt_model_instance_geometry.residue_inclusion"
_item_related.function_code replaces
#
save_
#
save__pdbx_vrpt_model_instance_map_fitting.Q_score
_item_description.description
;
The Q-score for the residue in the map
;
#
_item.name "_pdbx_vrpt_model_instance_map_fitting.Q_score"
_item.category_id pdbx_vrpt_model_instance_map_fitting
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_model_instance_map_fitting.instance_id
_item_description.description "A pointer to pdbx_vrpt_model_instance.id."
#
_item.name "_pdbx_vrpt_model_instance_map_fitting.instance_id"
_item.category_id pdbx_vrpt_model_instance_map_fitting
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_model_instance_map_fitting.instance_id"
_item_linked.parent_name "_pdbx_vrpt_model_instance.id"
#
save_
#
save__pdbx_vrpt_model_instance_map_fitting.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_model_instance_map_fitting.ordinal"
_item.category_id pdbx_vrpt_model_instance_map_fitting
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_summary_diffraction
_category.id pdbx_vrpt_summary_diffraction
_category.description " This category provides summary information on the analysis of of the structure factor file for X-ray/Neutron entries."
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_summary_diffraction.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_summary_diffraction.exp_method
_item_description.description "Experimental method for statistics"
#
_item.name "_pdbx_vrpt_summary_diffraction.exp_method"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_summary_diffraction.Babinet_b
_item_description.description
;
REFMAC scaling parameter as reported in log output line starting 'bulk solvent: scale'.
X-ray entry specific, obtained in the EDS step from REFMAC calculation.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.Babinet_b"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.babinet_b"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.bulk_solvent_b
_item_description.description
;
REFMAC scaling parameter as reported in log output file.
X-ray entry specific, obtained in the EDS step from REFMAC calculation.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.bulk_solvent_b"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.bulk_solvent_b"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.Wilson_B_estimate
_item_description.description
;
An estimate of the overall B-value of the structure, calculated from the diffraction data.
Units Angstroms squared.
It serves as an indicator of the degree of order in the crystal and the value is usually
not hugely different from the average B-value calculated from the model.
X-ray entry specific, calculated by Phenix Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.Wilson_B_estimate"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms_squared
#
_item_aliases.alias_name "_Entry.WilsonBestimate"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.I_over_sigma
_item_description.description
;
Each reflection has an intensity (I) and an uncertainty in measurement
(sigma(I)), so I/sigma(I) is the signal-to-noise ratio. This
ratio decreases at higher resolution. is the mean of individual I/sigma(I)
values. Value for outer resolution shell is given in parentheses. In case
structure factor amplitudes are deposited, Xtriage estimates the intensities
first and then calculates this metric. When intensities are available in the
deposited file, these are converted to amplitudes and then back to intensity
estimate before calculating the metric.
X-ray entry specific, calculated by Phenix Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.I_over_sigma"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_Entry.IoverSigma"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.num_miller_indices
_item_description.description
;
The number of Miller Indices reported by the Xtriage program. This should be the same as the
number of _refln in the input structure factor file.
X-ray entry specific, calculated by Phenix Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.num_miller_indices"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.numMillerIndices"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.Babinet_k
_item_description.description
;
REFMAC scaling parameter as reported in log output line starting 'bulk solvent: scale'.
X-ray entry specific, obtained in the EDS step from REFMAC calculation.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.Babinet_k"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.babinet_k"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.bulk_solvent_k
_item_description.description
;
REFMAC reported scaling parameter.
X-ray entry specific, obtained in the EDS step from REFMAC calculation.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.bulk_solvent_k"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.bulk_solvent_k"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean
_item_description.description
;
Padilla and Yeates twinning parameter <|L|>.
Theoretical values is 0.5 in the untwinned case, and 0.375 in the perfectly twinned case.
X-ray entry specific, obtained from the Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.TwinL"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean
_item_description.description
;
Padilla and Yeates twinning parameter <|L**2|>.
Theoretical values is 0.333 in the untwinned case, and 0.2 in the perfectly twinned case.
X-ray entry specific, obtained from the Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.TwinL2"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.DCC_R
_item_description.description
;
The overall R-factor from a DCC recalculation of an electron density map.
Currently value is rounded to 2 decimal places.
X-ray entry specific, obtained from the DCC program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.DCC_R"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.DCC_R"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.DCC_Rfree
_item_description.description
;
Rfree as calculated by DCC.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.DCC_Rfree"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.DCC_Rfree"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.EDS_R
_item_description.description
;
The overall R factor from the EDS REFMAC calculation (no free set is used in this).
Currently value is rounded to 2 decimal places.
X-ray entry specific, obtained in the eds step from REFMAC calculation.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.EDS_R"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.EDS_R"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.EDS_res_high
_item_description.description
;
The data high resolution diffraction limit, in Angstroms, found in the input structure factor file.
X-ray entry specific, obtained in the EDS step.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.EDS_res_high"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_Entry.EDS_resolution"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.EDS_res_low
_item_description.description
;
The data low resolution diffraction limit, in Angstroms, found in the input structure factor file.
X-ray entry specific, obtained in the EDS step.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.EDS_res_low"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_units.code angstroms
#
_item_aliases.alias_name "_Entry.EDS_resolution_low"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.Wilson_B_aniso
_item_description.description
;
Result of absolute likelihood based Wilson scaling,
The anisotropic B value of the data is determined using a likelihood based approach.
The resulting B tensor is reported, the 3 diagonal values are given first, followed
by the 3 off diagonal values.
A large spread in (especially the diagonal) values indicates anisotropy.
X-ray entry specific, calculated by Phenix Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.Wilson_B_aniso"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code line
#
_item_aliases.alias_name "_Entry.WilsonBaniso"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.data_anisotropy
_item_description.description
;
The ratio (Bmax - Bmin) / Bmean where Bmax, Bmin and Bmean are computed from the B-values
associated with the principal axes of the anisotropic thermal ellipsoid.
This ratio is usually less than 0.5; for only 1% of PDB entries it is more than 1.0 (Read et al., 2011).
X-ray entry specific, obtained from the Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.data_anisotropy"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.DataAnisotropy"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.trans_NCS_details
_item_description.description
;
A sentence giving the result of Xtriage's analysis on translational NCS.
X-ray entry specific, obtained from the Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.trans_NCS_details"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code text
#
_item_examples.case "The largest off-origin peak in the Patterson function is 8.82% of the height of the origin peak. No significant pseudotranslation is detected."
#
_item_aliases.alias_name "_Entry.TransNCS"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.B_factor_type
_item_description.description
;
An indicator if isotropic B factors are partial or full values.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.B_factor_type"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_Entry.B_factor_type"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_enumeration.value
_item_enumeration.detail
PARTIAL .
FULL .
#
save_
#
save__pdbx_vrpt_summary_diffraction.acentric_outliers
_item_description.description
;
The number of acentric reflections that Xtriage identifies as outliers on the basis
of Wilson statistics. Note that if pseudo translational symmetry is present,
a large number of 'outliers' will be present.
X-ray entry specific, calculated by Phenix Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.acentric_outliers"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.acentric_outliers"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.centric_outliers
_item_description.description
;
The number of centric reflections that Xtriage identifies as outliers.
X-ray entry specific, calculated by Phenix Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.centric_outliers"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.centric_outliers"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.data_completeness
_item_description.description
;
The percent completeness of diffraction data.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.data_completeness"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.DataCompleteness"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0. 0.
0. 100.
100. 100.
#
save_
#
save__pdbx_vrpt_summary_diffraction.number_reflns_R_free
_item_description.description
;
The number of reflections in the free set as defined in the input structure factor file supplied to the validation pipeline.
X-ray entry specific, obtained from the DCC program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.number_reflns_R_free"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.num-free-reflections"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.percent_free_reflections
_item_description.description
;
A percentage, Normally percent proportion of the total number. Between 0% and 100%.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.percent_free_reflections"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.percent-free-reflections"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0. 0.
0. 100.
100. 100.
#
save_
#
save__pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers
_item_description.description
;
The percent of RSRZ outliers.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.percent-RSRZ-outliers"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0. 0.
0. 100.
100. 100.
#
save_
#
save__pdbx_vrpt_summary_diffraction.PDB_resolution_high
_item_description.description
;
The high resolution limit of the data.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.PDB_resolution_high"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.PDB-resolution"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.PDB_resolution_low
_item_description.description
;
The low resolution limit of the diffraction data.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.PDB_resolution_low"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.PDB-resolution-low"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.PDB_R
_item_description.description
;
The reported R in the model file.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.PDB_R"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.PDB-R"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.PDB_Rfree
_item_description.description
;
The reported Rfree.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.PDB_Rfree"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.PDB-Rfree"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.twin_fraction
_item_description.description
;
Estimated twinning fraction for operators as identified by Xtriage. A semicolon separated
list of operators with fractions is givens
X-ray entry specific, obtained from the Xtriage program.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.twin_fraction"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code text
#
_item_examples.case h,h-k,h-l:0.477;-h,-h+k,-l:0.020;-h,-k,-h+l:0.017
#
_item_aliases.alias_name "_Entry.TwinFraction"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.Fo_Fc_correlation
_item_description.description
;
Fo,Fc correlation: The difference between the observed structure factors (Fo) and the
calculated structure factors (Fc) measures the correlation between the model and the
experimental data.
X-ray entry specific, obtained in the eds step from REFMAC calculation.
;
#
_item.name "_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.Fo_Fc_correlation"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_diffraction.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_summary_diffraction.ordinal"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_summary_diffraction.Q_score
_item_description.description
;
The overall Q-score of the fit of coordinates to the electron map.
The Q-score is defined in Pintilie, GH. et al., Nature Methods, 17, 328-334 (2020)
;
#
_item.name "_pdbx_vrpt_summary_diffraction.Q_score"
_item.category_id pdbx_vrpt_summary_diffraction
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save_pdbx_vrpt_summary_geometry
_category.id pdbx_vrpt_summary_geometry
_category.description " This category provides a summary of geometrical issue information on the entry"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_summary_geometry.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_summary_geometry.percent_ramachandran_outliers
_item_description.description
;
The percentage of residues with Ramachandran outliers.
;
#
_item.name "_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.percent-rama-outliers"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0. 0.
0. 100.
100. 100.
#
save_
#
save__pdbx_vrpt_summary_geometry.clashscore
_item_description.description
;
This score is derived from the number of pairs of atoms in the PDB_model_num that are unusually close to each other.
It is calculated by the MolProbity pdbx_vrpt_software and expressed as the number or such clashes per thousand atoms.
For structures determined by NMR the clashscore value here will only consider label_atom_id pairs in the
well-defined (core) residues from ensemble analysis.
;
#
_item.name "_pdbx_vrpt_summary_geometry.clashscore"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.clashscore"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_geometry.angles_RMSZ
_item_description.description
;
The overall root mean square of the Z-score for deviations of bond angles in comparison to
"standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
This value is for all chains in the structure.
;
#
_item.name "_pdbx_vrpt_summary_geometry.angles_RMSZ"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.angles_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_geometry.bonds_RMSZ
_item_description.description
;
The overall root mean square of the Z-score for deviations of bond lengths in comparison to
"standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
This value is for all chains in the structure.
;
#
_item.name "_pdbx_vrpt_summary_geometry.bonds_RMSZ"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.bonds_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_geometry.num_angles_RMSZ
_item_description.description
;
The number of bond angles compared to "standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
This value is for all chains in the structure.
;
#
_item.name "_pdbx_vrpt_summary_geometry.num_angles_RMSZ"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.num_angles_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_geometry.num_bonds_RMSZ
_item_description.description
;
The number of bond lengths compared to "standard geometry" made using the MolProbity dangle program.
Standard geometry parameters are taken from Engh and Huber (2001) and Parkinson et al. (1996).
This value is for all chains in the structure.
;
#
_item.name "_pdbx_vrpt_summary_geometry.num_bonds_RMSZ"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.num_bonds_rmsz"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_geometry.percent_rotamer_outliers
_item_description.description
;
The MolProbity sidechain outlier score (a percentage).
Protein sidechains mostly adopt certain (combinations of) preferred torsion angle values
(called rotamers or rotameric conformers), much like their backbone torsion angles
(as assessed in the Ramachandran analysis). MolProbity considers the sidechain conformation
of a residue to be an outlier if its set of torsion angles is not similar to any preferred
combination. The sidechain outlier score is calculated as the percentage of residues
with an unusual sidechain conformation with respect to the total number of residues for
which the assessment is available.
Example: percent-rota-outliers="2.44".
Specific to structure that contain protein chains and have sidechains modelled.
For NMR structures only the well-defined (core) residues from ensemble analysis will be considered.
The percentage of residues with rotamer outliers.
;
#
_item.name "_pdbx_vrpt_summary_geometry.percent_rotamer_outliers"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.percent-rota-outliers"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0. 0.
0. 100.
100. 100.
#
save_
#
save__pdbx_vrpt_summary_geometry.percent_ramachandran_outliers_full_length
_item_description.description
;
Only given for structures determined by NMR. The MolProbity Ramachandran outlier score
for all atoms in the structure rather than just the well-defined (core) residues.
;
#
_item.name "_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers_full_length"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.percent-rama-outliers-full-length"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0. 0.
0. 100.
100. 100.
#
save_
#
save__pdbx_vrpt_summary_geometry.percent_rotamer_outliers_full_length
_item_description.description
;
Only given for structures determined by NMR. The MolProbity sidechain outlier score
for all atoms in the structure rather than just the well-defined (core) residues.
;
#
_item.name "_pdbx_vrpt_summary_geometry.percent_rotamer_outliers_full_length"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.percent-rota-outliers-full-length"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
loop_
_item_range.minimum
_item_range.maximum
0. 0.
0. 100.
100. 100.
#
save_
#
save__pdbx_vrpt_summary_geometry.clashscore_full_length
_item_description.description
;
Only given for structures determined by NMR. The MolProbity pdbx_vrpt_instance_clashes score for all label_atom_id pairs.
;
#
_item.name "_pdbx_vrpt_summary_geometry.clashscore_full_length"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.clashscore-full-length"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_geometry.num_H_reduce
_item_description.description
;
This is the number of hydrogen atoms added and optimized by the MolProbity reduce pdbx_vrpt_software as part of the
all-atom clashscore.
;
#
_item.name "_pdbx_vrpt_summary_geometry.num_H_reduce"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.num-H-reduce"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_geometry.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_summary_geometry.ordinal"
_item.category_id pdbx_vrpt_summary_geometry
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_summary_nmr
_category.id pdbx_vrpt_summary_nmr
_category.description " This category provides a summary of NMR report information"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_summary_nmr.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_summary_nmr.exp_method
_item_description.description "Experimental method for statistics"
#
_item.name "_pdbx_vrpt_summary_nmr.exp_method"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_summary_nmr.nmr_models_consistency_flag
_item_description.description
;
A flag indicating if all models in the NMR ensemble contain the exact
same atoms ("True") or if the models differ in this respect ("False").
;
#
_item.name "_pdbx_vrpt_summary_nmr.nmr_models_consistency_flag"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code code
#
_item_aliases.alias_name "_Entry.nmr_models_consistency_flag"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.nmrclust_representative_model
_item_description.description
;
Overall representative PDB_model_num of the NMR ensemble as identified by NMRClust.
;
#
_item.name "_pdbx_vrpt_summary_nmr.nmrclust_representative_model"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.nmrclust_representative_model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.medoid_model
_item_description.description
;
For each Cyrange well-defined core ("cyrange_domain") the id of the PDB_model_num which is most
similar to other models as measured by pairwise RMSDs over the domain.
For the whole entry ("Entry"), the medoid PDB_model_num of the largest core is taken as an overall
representative of the structure.
;
#
_item.name "_pdbx_vrpt_summary_nmr.medoid_model"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.medoid_model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.nmrclust_number_of_outliers
_item_description.description
;
Number of models that do not belong to any cluster as deemed by NMRClust.
;
#
_item.name "_pdbx_vrpt_summary_nmr.nmrclust_number_of_outliers"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.nmrclust_number_of_outliers"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.nmrclust_number_of_models
_item_description.description
;
Number of models analysed by NMRClust - should in almost all cases be the
same as the number of models in the NMR ensemble.
;
#
_item.name "_pdbx_vrpt_summary_nmr.nmrclust_number_of_models"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.nmrclust_number_of_models"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.nmrclust_number_of_clusters
_item_description.description
;
Total number of clusters in the NMR ensemble identified by NMRClust.
;
#
_item.name "_pdbx_vrpt_summary_nmr.nmrclust_number_of_clusters"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.nmrclust_number_of_clusters"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.cyrange_number_of_domains
_item_description.description
;
Total number of well-defined cores (domains) identified by Cyrange
;
#
_item.name "_pdbx_vrpt_summary_nmr.cyrange_number_of_domains"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code int
#
_item_aliases.alias_name "_Entry.cyrange_number_of_domains"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.chemical_shift_completeness
_item_description.description
;
Overall completeness of the chemical shift assignments for the well-defined
regions of the structure.
;
#
_item.name "_pdbx_vrpt_summary_nmr.chemical_shift_completeness"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.chemical_shift_completeness"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.chemical_shift_completeness_full_length
_item_description.description
;
Overall completeness of the chemical shift assignments for the full
macromolecule or complex as suggested by the molecular description of an entry
(whether some portion of it is modelled or not).
;
#
_item.name "_pdbx_vrpt_summary_nmr.chemical_shift_completeness_full_length"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.chemical_shift_completeness_full_length"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.cyrange_error
_item_description.description
;
Diagnostic message from the wrapper of Cyrange software which identifies the
well-defined cores (domains) of NMR protein structures.
;
#
_item.name "_pdbx_vrpt_summary_nmr.cyrange_error"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_Entry.cyrange_error"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.nmrclust_error
_item_description.description
;
Diagnostic message from the wrapper of NMRClust software which clusters NMR models.
;
#
_item.name "_pdbx_vrpt_summary_nmr.nmrclust_error"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_Entry.nmrclust_error"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_nmr.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_summary_nmr.ordinal"
_item.category_id pdbx_vrpt_summary_nmr
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_summary_em
_category.id pdbx_vrpt_summary_em
_category.description " This category provides a summary of EM report information"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_summary_em.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_summary_em.exp_method
_item_description.description "Experimental method for statistics"
#
_item.name "_pdbx_vrpt_summary_em.exp_method"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_summary_em.contour_level_primary_map
_item_description.description
;
The recommended contour level for the primary map of this deposition.
;
#
_item.name "_pdbx_vrpt_summary_em.contour_level_primary_map"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.contour_level_primary_map"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.atom_inclusion_all_atoms
_item_description.description
;
The proportion of all non hydrogen atoms within density.
;
#
_item.name "_pdbx_vrpt_summary_em.atom_inclusion_all_atoms"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.atom_inclusion_all_atoms"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.atom_inclusion_backbone
_item_description.description
;
The proportion of backbone atoms within density.
;
#
_item.name "_pdbx_vrpt_summary_em.atom_inclusion_backbone"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.atom_inclusion_backbone"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_pt_143
_item_description.description
;
The resolution from the intersection of the author provided fsc and the indicator curve 0.143.
;
#
_item.name "_pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_pt_143"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.author_provided_fsc_resolution_by_cutoff_0.143"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_pt_333
_item_description.description
;
The resolution from the intersection of the author provided fsc and the indicator curve 0.333.
;
#
_item.name "_pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_pt_333"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.author_provided_fsc_resolution_by_cutoff_0.333"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_pt_5
_item_description.description
;
The resolution from the intersection of the author provided fsc and the indicator curve 0.5.
;
#
_item.name "_pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_pt_5"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.author_provided_fsc_resolution_by_cutoff_0.5"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_halfbit
_item_description.description
;
The resolution from the intersection of the author provided fsc and the indicator curve halfbit.
;
#
_item.name "_pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_halfbit"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.author_provided_fsc_resolution_by_cutoff_halfbit"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_onebit
_item_description.description
;
The resolution from the intersection of the author provided fsc and the indicator curve onebit.
;
#
_item.name "_pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_onebit"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.author_provided_fsc_resolution_by_cutoff_onebit"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_threesigma
_item_description.description
;
The resolution from the intersection of the author provided fsc and the indicator curve threesigma.
;
#
_item.name "_pdbx_vrpt_summary_em.author_provided_fsc_resolution_by_cutoff_threesigma"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.author_provided_fsc_resolution_by_cutoff_threesigma"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_pt_143
_item_description.description
;
The resolution from the intersection of the fsc curve generated by from the provided halfmaps and the indicator curve 0.143.
;
#
_item.name "_pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_pt_143"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.calculated_fsc_resolution_by_cutoff_0.143"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_pt_333
_item_description.description
;
The resolution from the intersection of the fsc curve generated by from the provided halfmaps and the indicator curve 0.333.
;
#
_item.name "_pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_pt_333"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.calculated_fsc_resolution_by_cutoff_0.333"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_pt_5
_item_description.description
;
The resolution from the intersection of the fsc curve generated by from the provided halfmaps and the indicator curve 0.5.
;
#
_item.name "_pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_pt_5"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.calculated_fsc_resolution_by_cutoff_0.5"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_halfbit
_item_description.description
;
The resolution from the intersection of the fsc curve generated by from the provided halfmaps and the indicator curve halfbit.
;
#
_item.name "_pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_halfbit"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.calculated_fsc_resolution_by_cutoff_halfbit"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_onebit
_item_description.description
;
The resolution from the intersection of the fsc curve generated by from the provided halfmaps and the indicator curve onebit.
;
#
_item.name "_pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_onebit"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.calculated_fsc_resolution_by_cutoff_onebit"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_threesigma
_item_description.description
;
The resolution from the intersection of the fsc curve generated by from the provided halfmaps and the indicator curve threesigma.
;
#
_item.name "_pdbx_vrpt_summary_em.calculated_fsc_resolution_by_cutoff_threesigma"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.calculated_fsc_resolution_by_cutoff_threesigma"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.EMDB_resolution
_item_description.description
;
The resolution reported in the entry.
;
#
_item.name "_pdbx_vrpt_summary_em.EMDB_resolution"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.EMDB-resolution"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_summary_em.Q_score
_item_description.description
;
The overall Q-score of the fit of coordinates to the electron map.
The Q-score is defined in Pintilie, GH. et al., Nature Methods, 17, 328-334 (2020)
;
#
_item.name "_pdbx_vrpt_summary_em.Q_score"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_summary_em.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_summary_em.ordinal"
_item.category_id pdbx_vrpt_summary_em
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_percentile_list
_category.id pdbx_vrpt_percentile_list
_category.description ' A "pdbx_vrpt_percentile_list" provides a summary of which structures are used for comparisons'
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_percentile_list.id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_percentile_list.exp_method
_item_description.description "Experimental method for statistics"
#
_item.name "_pdbx_vrpt_percentile_list.exp_method"
_item.category_id pdbx_vrpt_percentile_list
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_percentile_list.range
_item_description.description "High resolution relative range of percentiles or 'all' to indicate all resolutions"
#
_item.name "_pdbx_vrpt_percentile_list.range"
_item.category_id pdbx_vrpt_percentile_list
_item.mandatory_code no
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_percentile_list.id
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_percentile_list.id"
_item.category_id pdbx_vrpt_percentile_list
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save_pdbx_vrpt_percentile_type
_category.id pdbx_vrpt_percentile_type
_category.description ' A "pdbx_vrpt_percentile_type" provides a mapping of a type id to the percentile type'
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_percentile_type.id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_percentile_type.id
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_percentile_type.id"
_item.category_id pdbx_vrpt_percentile_type
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save__pdbx_vrpt_percentile_type.type
_item_description.description "Describes the percentile type being reported"
#
_item.name "_pdbx_vrpt_percentile_type.type"
_item.category_id pdbx_vrpt_percentile_type
_item.mandatory_code yes
#
_item_type.code text
#
loop_
_item_enumeration.value
_item_enumeration.detail
all_atom_clashscore .
Ramachandran_outlier_percent .
rotamer_outliers_percent .
R_value_R_free .
RSRZ_outliers_percent .
RNAsuiteness_percent .
#
save_
#
save_pdbx_vrpt_percentile_conditions
_category.id pdbx_vrpt_percentile_conditions
_category.description ' A "pdbx_vrpt_percentile_conditions" provides a summary of various scores by resolution include number of structues comparing to'
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_percentile_conditions.id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_percentile_conditions.percentile_list_id
_item_description.description "A pointer to pdbx_vrpt_percentile_list.id."
#
_item.name "_pdbx_vrpt_percentile_conditions.percentile_list_id"
_item.category_id pdbx_vrpt_percentile_conditions
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_percentile_conditions.percentile_list_id"
_item_linked.parent_name "_pdbx_vrpt_percentile_list.id"
#
save_
#
save__pdbx_vrpt_percentile_conditions.type_id
_item_description.description "A pointer to _pdbx_vrpt_percentile_type.id indicating the type"
#
_item.name "_pdbx_vrpt_percentile_conditions.type_id"
_item.category_id pdbx_vrpt_percentile_conditions
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_percentile_conditions.type_id"
_item_linked.parent_name "_pdbx_vrpt_percentile_type.id"
#
save_
#
save__pdbx_vrpt_percentile_conditions.rank
_item_description.description "The score or percentile"
#
_item.name "_pdbx_vrpt_percentile_conditions.rank"
_item.category_id pdbx_vrpt_percentile_conditions
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_percentile_conditions.res_high
_item_description.description "The high resolution limit of relative entries or '?' if all entries"
#
_item.name "_pdbx_vrpt_percentile_conditions.res_high"
_item.category_id pdbx_vrpt_percentile_conditions
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_percentile_conditions.res_low
_item_description.description "The low resolution limit of relative entries or '?' if all entries"
#
_item.name "_pdbx_vrpt_percentile_conditions.res_low"
_item.category_id pdbx_vrpt_percentile_conditions
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_percentile_conditions.number_entries_total
_item_description.description "The number of entries is this set of entries"
#
_item.name "_pdbx_vrpt_percentile_conditions.number_entries_total"
_item.category_id pdbx_vrpt_percentile_conditions
_item.mandatory_code no
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_percentile_conditions.id
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_percentile_conditions.id"
_item.category_id pdbx_vrpt_percentile_conditions
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save_pdbx_vrpt_percentile_entity_view
_category.id pdbx_vrpt_percentile_entity_view
_category.description ' A "pdbx_vrpt_percentile_entity_view" provides various statistics on a per entity basis for relative and global structure comparisons'
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_percentile_entity_view.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_percentile_entity_view.conditions_id
_item_description.description "Points to a specific condition."
#
_item.name "_pdbx_vrpt_percentile_entity_view.conditions_id"
_item.category_id pdbx_vrpt_percentile_entity_view
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_percentile_entity_view.conditions_id"
_item_linked.parent_name "_pdbx_vrpt_percentile_conditions.id"
#
save_
#
save__pdbx_vrpt_percentile_entity_view.type_id
_item_description.description "A pointer to _pdbx_vrpt_percentile_type.id indicating the type"
#
_item.name "_pdbx_vrpt_percentile_entity_view.type_id"
_item.category_id pdbx_vrpt_percentile_entity_view
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_percentile_entity_view.type_id"
_item_linked.parent_name "_pdbx_vrpt_percentile_type.id"
#
save_
#
save__pdbx_vrpt_percentile_entity_view.label_asym_id
_item_description.description
;
The _atom_site.label_asym_id label for the residue. Normally this is the same as the chain.
;
#
_item.name "_pdbx_vrpt_percentile_entity_view.label_asym_id"
_item.category_id pdbx_vrpt_percentile_entity_view
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_percentile_entity_view.label_asym_id"
_item_linked.parent_name "_pdbx_vrpt_asym.label_asym_id"
#
_item_aliases.alias_name "_PercentileEntityView.said"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_percentile_entity_view.PDB_model_num
_item_description.description
;
Model identifier.
If the structure does not have multiple models then PDB_model_num will be "1".
;
#
_item.name "_pdbx_vrpt_percentile_entity_view.PDB_model_num"
_item.category_id pdbx_vrpt_percentile_entity_view
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_PercentileEntityView.model"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_percentile_entity_view.entity_id
_item_description.description
;
The entity id for the residue or chain. This is from item _atom_site.label_entity_id that is a pointer to _entity.id in the ENTITY category.
;
#
_item.name "_pdbx_vrpt_percentile_entity_view.entity_id"
_item.category_id pdbx_vrpt_percentile_entity_view
_item.mandatory_code no
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_percentile_entity_view.entity_id"
_item_linked.parent_name "_pdbx_vrpt_asym.entity_id"
#
_item_aliases.alias_name "_PercentileEntityView.ent"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_percentile_entity_view.auth_asym_id
_item_description.description
;
The auth_asym_id identifier for the polymer.
;
#
_item.name "_pdbx_vrpt_percentile_entity_view.auth_asym_id"
_item.category_id pdbx_vrpt_percentile_entity_view
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_PercentileEntityView.chain"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v6.00.xsd
_item_aliases.version V6.00
#
save_
#
save__pdbx_vrpt_percentile_entity_view.rank
_item_description.description "The score or percentile"
#
_item.name "_pdbx_vrpt_percentile_entity_view.rank"
_item.category_id pdbx_vrpt_percentile_entity_view
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_percentile_entity_view.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_percentile_entity_view.ordinal"
_item.category_id pdbx_vrpt_percentile_entity_view
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_database
_category.id pdbx_vrpt_database
_category.description ' A "pdbx_vrpt_database" provides the accession codes used in this entry'
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_database.id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_database.code
_item_description.description "Accession code"
#
_item.name "_pdbx_vrpt_database.code"
_item.category_id pdbx_vrpt_database
_item.mandatory_code no
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_database.id
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_database.id"
_item.category_id pdbx_vrpt_database
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save_pdbx_vrpt_exptl
_category.id pdbx_vrpt_exptl
_category.description ' A "pdbx_vrpt_exptl" list the types of experiments used in this entry'
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_exptl.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_exptl.method
_item_description.description "Experimental methods used in structure determination"
#
_item.name "_pdbx_vrpt_exptl.method"
_item.category_id pdbx_vrpt_exptl
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_exptl.ordinal
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_exptl.ordinal"
_item.category_id pdbx_vrpt_exptl
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save_pdbx_vrpt_entity
_category.id pdbx_vrpt_entity
_category.description ' A "pdbx_vrpt_entity" lists the entity and type in the model'
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_entity.id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_entity.id
_item_description.description "Uniquely identifies each instance of this category."
#
_item.name "_pdbx_vrpt_entity.id"
_item.category_id pdbx_vrpt_entity
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save__pdbx_vrpt_entity.type
_item_description.description "Describes the percentile type being reported"
#
_item.name "_pdbx_vrpt_entity.type"
_item.category_id pdbx_vrpt_entity
_item.mandatory_code yes
#
_item_type.code code
#
loop_
_item_enumeration.value
_item_enumeration.detail
macrolide .
non-polymer .
polymer .
branched .
water .
#
save_
#
save__pdbx_vrpt_entity.description
_item_description.description "The name of the entity"
#
_item.name "_pdbx_vrpt_entity.description"
_item.category_id pdbx_vrpt_entity
_item.mandatory_code no
#
_item_type.code line
#
save_
#
save_pdbx_vrpt_asym
_category.id pdbx_vrpt_asym
_category.description ' A "pdbx_vrpt_asym" provides a mapping between the label_asym_id and entity in the model'
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_asym.label_asym_id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_asym.label_asym_id
_item_description.description "The _struct_asym.label_asym_id in the PDB_model_num"
#
_item.name "_pdbx_vrpt_asym.label_asym_id"
_item.category_id pdbx_vrpt_asym
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save__pdbx_vrpt_asym.entity_id
_item_description.description
;
The entity id corresponding to the label_asym_id.
;
#
_item.name "_pdbx_vrpt_asym.entity_id"
_item.category_id pdbx_vrpt_asym
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_asym.entity_id"
_item_linked.parent_name "_pdbx_vrpt_entity.id"
#
save_
#
save_pdbx_vrpt_em_graph_fsc_indicator_curve
_category.id pdbx_vrpt_em_graph_fsc_indicator_curve
_category.description " EM validation report 2D plot of Fourier Shell Correlation (fsc) indicator curve"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_em_graph_fsc_indicator_curve.graph_id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_em_graph_fsc_indicator_curve.graph_id
_item_description.description " A unique identifier for a EM validation report 2D graph."
#
_item.name "_pdbx_vrpt_em_graph_fsc_indicator_curve.graph_id"
_item.category_id pdbx_vrpt_em_graph_fsc_indicator_curve
_item.mandatory_code yes
#
_item_type.code line
#
_item_linked.child_name "_pdbx_vrpt_em_graph_fsc_indicator_curve.graph_id"
_item_linked.parent_name "_pdbx_vrpt_em_2d_graph_info.graph_id"
#
save_
#
save__pdbx_vrpt_em_graph_fsc_indicator_curve.type
_item_description.description " The fsc indicator curve type (e.g. threshold)."
#
_item.name "_pdbx_vrpt_em_graph_fsc_indicator_curve.type"
_item.category_id pdbx_vrpt_em_graph_fsc_indicator_curve
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_em_graph_fsc_indicator_curve.curve_name
_item_description.description " The fsc indicator curve name."
#
_item.name "_pdbx_vrpt_em_graph_fsc_indicator_curve.curve_name"
_item.category_id pdbx_vrpt_em_graph_fsc_indicator_curve
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_em_graph_fsc_indicator_curve.data_curve_name
_item_description.description " The fsc data (curve_name) used to calculate this fsc indicator curve."
#
_item.name "_pdbx_vrpt_em_graph_fsc_indicator_curve.data_curve_name"
_item.category_id pdbx_vrpt_em_graph_fsc_indicator_curve
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save_pdbx_vrpt_em_graph_fsc_curve
_category.id pdbx_vrpt_em_graph_fsc_curve
_category.description " EM validation report 2D plot of Fourier Shell Correlation (fsc) curve"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_em_graph_fsc_curve.graph_id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_em_graph_fsc_curve.graph_id
_item_description.description " A unique identifier for a EM validation report 2D graph."
#
_item.name "_pdbx_vrpt_em_graph_fsc_curve.graph_id"
_item.category_id pdbx_vrpt_em_graph_fsc_curve
_item.mandatory_code yes
#
_item_type.code line
#
_item_linked.child_name "_pdbx_vrpt_em_graph_fsc_curve.graph_id"
_item_linked.parent_name "_pdbx_vrpt_em_2d_graph_info.graph_id"
#
save_
#
save__pdbx_vrpt_em_graph_fsc_curve.type
_item_description.description " The fsc curve type (e.g. half_map to half_map fsc)."
#
_item.name "_pdbx_vrpt_em_graph_fsc_curve.type"
_item.category_id pdbx_vrpt_em_graph_fsc_curve
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_em_graph_fsc_curve.curve_name
_item_description.description " The fsc curve name."
#
_item.name "_pdbx_vrpt_em_graph_fsc_curve.curve_name"
_item.category_id pdbx_vrpt_em_graph_fsc_curve
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save_pdbx_vrpt_em_resolution_intersections
_category.id pdbx_vrpt_em_resolution_intersections
_category.description " EM validation report intersections between fsc_curves and their corresponding fsc_indicator_curves"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_em_resolution_intersections.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_em_resolution_intersections.ordinal
_item_description.description "Uniquely identifies each instance of data in this category."
#
_item.name "_pdbx_vrpt_em_resolution_intersections.ordinal"
_item.category_id pdbx_vrpt_em_resolution_intersections
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_em_resolution_intersections.resolution_units
_item_description.description "Units of resolution."
#
_item.name "_pdbx_vrpt_em_resolution_intersections.resolution_units"
_item.category_id pdbx_vrpt_em_resolution_intersections
_item.mandatory_code no
#
_item_type.code code
#
_item_default.value A
#
save_
#
save__pdbx_vrpt_em_resolution_intersections.spatial_frequency_units
_item_description.description "Units of spatial frequency."
#
_item.name "_pdbx_vrpt_em_resolution_intersections.spatial_frequency_units"
_item.category_id pdbx_vrpt_em_resolution_intersections
_item.mandatory_code no
#
_item_type.code code
#
_item_default.value 1/A
#
save_
#
save__pdbx_vrpt_em_resolution_intersections.correlation
_item_description.description "fsc intersection correlation."
#
_item.name "_pdbx_vrpt_em_resolution_intersections.correlation"
_item.category_id pdbx_vrpt_em_resolution_intersections
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_em_resolution_intersections.resolution
_item_description.description "fsc intersection resolution."
#
_item.name "_pdbx_vrpt_em_resolution_intersections.resolution"
_item.category_id pdbx_vrpt_em_resolution_intersections
_item.mandatory_code no
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_em_resolution_intersections.spatial_frequency
_item_description.description "fsc intersection spatial frequency."
#
_item.name "_pdbx_vrpt_em_resolution_intersections.spatial_frequency"
_item.category_id pdbx_vrpt_em_resolution_intersections
_item.mandatory_code yes
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_em_resolution_intersections.curve
_item_description.description "fsc curve name."
#
_item.name "_pdbx_vrpt_em_resolution_intersections.curve"
_item.category_id pdbx_vrpt_em_resolution_intersections
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_em_resolution_intersections.type
_item_description.description "fsc curve type."
#
_item.name "_pdbx_vrpt_em_resolution_intersections.type"
_item.category_id pdbx_vrpt_em_resolution_intersections
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save_pdbx_vrpt_em_graph_atom_inclusion
_category.id pdbx_vrpt_em_graph_atom_inclusion
_category.description " EM validation report 2D plot of atom inclusion for the primary map"
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_em_graph_atom_inclusion.graph_id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_em_graph_atom_inclusion.graph_id
_item_description.description " A unique identifier for a EM validation report 2D graph."
#
_item.name "_pdbx_vrpt_em_graph_atom_inclusion.graph_id"
_item.category_id pdbx_vrpt_em_graph_atom_inclusion
_item.mandatory_code yes
#
_item_type.code line
#
_item_linked.child_name "_pdbx_vrpt_em_graph_atom_inclusion.graph_id"
_item_linked.parent_name "_pdbx_vrpt_em_2d_graph_info.graph_id"
#
save_
#
save__pdbx_vrpt_em_graph_atom_inclusion.type
_item_description.description " The atom type subset for this graph"
#
_item.name "_pdbx_vrpt_em_graph_atom_inclusion.type"
_item.category_id pdbx_vrpt_em_graph_atom_inclusion
_item.mandatory_code yes
#
_item_type.code line
#
loop_
_item_enumeration.value
_item_enumeration.detail
all_atoms "Containing the data required to plot the atom inclusion for for all atoms."
backbone "Containing the data required to plot the atom inclusion for the backbone."
#
save_
#
save_pdbx_vrpt_em_details
_category.id pdbx_vrpt_em_details
_category.description " This category provides details specific to EM."
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_em_details.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_em_details.ordinal
_item_description.description "Uniquely identifies each instance of data in this category."
#
_item.name "_pdbx_vrpt_em_details.ordinal"
_item.category_id pdbx_vrpt_em_details
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_em_details.recommended_contour_level
_item_description.description "Recommended contour level for the primary map of this entry."
#
_item.name "_pdbx_vrpt_em_details.recommended_contour_level"
_item.category_id pdbx_vrpt_em_details
_item.mandatory_code yes
#
_item_type.code float
#
_item_aliases.alias_name "_Entry.RecommendedContourLevel"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v006.xsd
_item_aliases.version V006
#
save_
#
save_pdbx_vrpt_em_2d_graph_data
_category.id pdbx_vrpt_em_2d_graph_data
_category.description " pdbx_vrpt_em_2d_graph_data contains the data contents for EM validation report 2D graphs."
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_em_2d_graph_data.ordinal"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_em_2d_graph_data.ordinal
_item_description.description "Uniquely identifies each instance of data in this category."
#
_item.name "_pdbx_vrpt_em_2d_graph_data.ordinal"
_item.category_id pdbx_vrpt_em_2d_graph_data
_item.mandatory_code yes
#
_item_type.code int
#
save_
#
save__pdbx_vrpt_em_2d_graph_data.graph_data_id
_item_description.description "A reference to the 2D graph containing this item of data."
#
_item.name "_pdbx_vrpt_em_2d_graph_data.graph_data_id"
_item.category_id pdbx_vrpt_em_2d_graph_data
_item.mandatory_code yes
#
_item_type.code code
#
_item_linked.child_name "_pdbx_vrpt_em_2d_graph_data.graph_data_id"
_item_linked.parent_name "_pdbx_vrpt_em_2d_graph_info.graph_data_id"
#
save_
#
save__pdbx_vrpt_em_2d_graph_data.x_value
_item_description.description "Data X-value."
#
_item.name "_pdbx_vrpt_em_2d_graph_data.x_value"
_item.category_id pdbx_vrpt_em_2d_graph_data
_item.mandatory_code yes
#
_item_type.code float
#
save_
#
save__pdbx_vrpt_em_2d_graph_data.y_value
_item_description.description "Data Y-value."
#
_item.name "_pdbx_vrpt_em_2d_graph_data.y_value"
_item.category_id pdbx_vrpt_em_2d_graph_data
_item.mandatory_code yes
#
_item_type.code float
#
save_
#
save_pdbx_vrpt_em_2d_graph_info
_category.id pdbx_vrpt_em_2d_graph_info
_category.description " pdbx_vrpt_em_2d_graph_info contains common details for representation of EM validation report 2D graphs."
_category.mandatory_code no
#
_category_key.name "_pdbx_vrpt_em_2d_graph_info.graph_id"
#
loop_
_category_group.id
inclusive_group
validation_report_group
#
save_
#
save__pdbx_vrpt_em_2d_graph_info.graph_data_id
_item_description.description " An identifier for the data set associated with this 2D graph."
#
_item.name "_pdbx_vrpt_em_2d_graph_info.graph_data_id"
_item.category_id pdbx_vrpt_em_2d_graph_info
_item.mandatory_code yes
#
_item_type.code code
#
save_
#
save__pdbx_vrpt_em_2d_graph_info.graph_id
_item_description.description " A unique identifier for a EM validation report 2D graph."
#
_item.name "_pdbx_vrpt_em_2d_graph_info.graph_id"
_item.category_id pdbx_vrpt_em_2d_graph_info
_item.mandatory_code yes
#
_item_type.code line
#
save_
#
save__pdbx_vrpt_em_2d_graph_info.title
_item_description.description " 2D graph title."
#
_item.name "_pdbx_vrpt_em_2d_graph_info.title"
_item.category_id pdbx_vrpt_em_2d_graph_info
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_EM_validation.graph.Title"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v006.xsd
_item_aliases.version V006
#
save_
#
save__pdbx_vrpt_em_2d_graph_info.x_axis_title
_item_description.description " 2D graph X-axis title."
#
_item.name "_pdbx_vrpt_em_2d_graph_info.x_axis_title"
_item.category_id pdbx_vrpt_em_2d_graph_info
_item.mandatory_code yes
#
_item_type.code text
#
_item_aliases.alias_name "_EM_validation.graph.xTitle"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v006.xsd
_item_aliases.version V006
#
save_
#
save__pdbx_vrpt_em_2d_graph_info.x_axis_scale
_item_description.description " 2D graph X-axis scale. (linear if not provided)"
#
_item.name "_pdbx_vrpt_em_2d_graph_info.x_axis_scale"
_item.category_id pdbx_vrpt_em_2d_graph_info
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_EM_validation.graph.xScale"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v006.xsd
_item_aliases.version V006
#
save_
#
save__pdbx_vrpt_em_2d_graph_info.x_axis_units
_item_description.description " 2D graph X-axis units. (arbitrary if not provided)"
#
_item.name "_pdbx_vrpt_em_2d_graph_info.x_axis_units"
_item.category_id pdbx_vrpt_em_2d_graph_info
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_EM_validation.graph.xUnit"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v006.xsd
_item_aliases.version V006
#
save_
#
save__pdbx_vrpt_em_2d_graph_info.y_axis_title
_item_description.description " 2D graph Y-axis title."
#
_item.name "_pdbx_vrpt_em_2d_graph_info.y_axis_title"
_item.category_id pdbx_vrpt_em_2d_graph_info
_item.mandatory_code yes
#
_item_type.code text
#
_item_aliases.alias_name "_EM_validation.graph.xTitle"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v006.xsd
_item_aliases.version V006
#
save_
#
save__pdbx_vrpt_em_2d_graph_info.y_axis_scale
_item_description.description " 2D graph Y-axis scale. (linear if not provided)"
#
_item.name "_pdbx_vrpt_em_2d_graph_info.y_axis_scale"
_item.category_id pdbx_vrpt_em_2d_graph_info
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_EM_validation.graph.xScale"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v006.xsd
_item_aliases.version V006
#
save_
#
save__pdbx_vrpt_em_2d_graph_info.y_axis_units
_item_description.description " 2D graph X-axis units. (arbitrary if not provided)"
#
_item.name "_pdbx_vrpt_em_2d_graph_info.y_axis_units"
_item.category_id pdbx_vrpt_em_2d_graph_info
_item.mandatory_code no
#
_item_type.code text
#
_item_aliases.alias_name "_EM_validation.graph.xUnit"
_item_aliases.dictionary http://wwpdb.org/validation/schema/wwpdb_validation_v006.xsd
_item_aliases.version V006
#
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_
#