################################################################################ # This is a dictionary of proposed extensions to the mmCIF dictionary # # for use with the program pdb2cif (H. J. Bernstein, F. C. Bernstein, # # P. E. Bourne, "CIF Applications. VIII. pdb2cif: Translating PDB # # Entries into mmCIF Format,"J. Appl. Cryst., 31, 1998, pp. 282-295) # # # # These tokens were used in pdb2cif ***WITHOUT*** the 'pdb2cif' prefix # # through pdb2cif version 2.3.7, (see version 0.0.01 of this dictonary) # # Starting with pdb2cif version 2.3.8, the use of the 'pdb2cif' became # # optional, controlled by the definition on use_pdb2cif_prefix # # # # This dictionary may be obtained from # # ftp://bernstein-plus-sons.com/software/pdb2cif_cif_mm_0.0.05.dic # # # # Comments and suggestions to: yaya@bernstein-plus-sons.com # # # ################################################################################ data_pdb2cif_cif_mm.dic _dictionary.title pdb2cif_cif_mm.dic _dictionary.version 0.0.05 _dictionary.datablock_id pdb2cif_cif_mm.dic ############### ## ATOM_SITE ## ############### save__atom_site.pdb2cif_auth_id_in_model _item_description.description ; An alternative identifier for _atom_site.pdb2cif_id_in_model that may be provided by an author in order to match the identification used in the publication that describes the structure. This is an optional component of the macromolecular identifier for this atom site. If given, the value of _atom_site.pdb2cif_auth_id_in_model when combined with the value of _atom_site.pdb2cif_auth_model_id must uniquely identify a record in the ATOM_SITE list, and, the same value of atom_site.pdb2cif_auth_id_in_model should be used for each appearance of the "same" atom in different models. Note that this item need not be a number; it can be any unique identifier. This item does not replace _atom_site.id, which is required for each ATOM_SITE record, and which is, as the category key, unique for each record in the ATOM_SITE list. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.pdb2cif_auth_id_in_model' atom_site no '_atom_site_anisotrop.pdb2cif_auth_id_in_model' atom_site_anisotrop no '_geom_angle.pdb2cif_auth_id_in_model_1' geom_angle no '_geom_angle.pdb2cif_auth_id_in_model_2' geom_angle no '_geom_angle.pdb2cif_auth_id_in_model_3' geom_angle no '_geom_bond.pdb2cif_auth_id_in_model_1' geom_bond no '_geom_bond.pdb2cif_auth_id_in_model_2' geom_bond no '_geom_contact.pdb2cif_auth_id_in_model_1' geom_contact no '_geom_contact.pdb2cif_auth_id_in_model_2' geom_contact no '_geom_hbond.pdb2cif_auth_id_in_model_A' geom_hbond no '_geom_hbond.pdb2cif_auth_id_in_model_D' geom_hbond no '_geom_hbond.pdb2cif_auth_id_in_model_H' geom_hbond no '_geom_torsion.pdb2cif_auth_id_in_model_1' geom_torsion no '_geom_torsion.pdb2cif_auth_id_in_model_2' geom_torsion no '_geom_torsion.pdb2cif_auth_id_in_model_3' geom_torsion no '_geom_torsion.pdb2cif_auth_id_in_model_4' geom_torsion no '_struct_conn.pdb2cif_ptnr1_auth_id_in_model' struct_conn no '_struct_conn.pdb2cif_ptnr2_auth_id_in_model' struct_conn no loop_ _item_linked.child_name _item_linked.parent_name '_atom_site_anisotrop.pdb2cif_auth_id_in_model' '_atom_site.pdb2cif_auth_id_in_model' '_geom_angle.pdb2cif_auth_id_in_model_1' '_atom_site.pdb2cif_auth_id_in_model' '_geom_angle.pdb2cif_auth_id_in_model_2' '_atom_site.pdb2cif_auth_id_in_model' '_geom_angle.pdb2cif_auth_id_in_model_3' '_atom_site.pdb2cif_auth_id_in_model' '_geom_bond.pdb2cif_auth_id_in_model_1' '_atom_site.pdb2cif_auth_id_in_model' '_geom_bond.pdb2cif_auth_id_in_model_2' '_atom_site.pdb2cif_auth_id_in_model' '_geom_contact.pdb2cif_auth_id_in_model_1' '_atom_site.pdb2cif_auth_id_in_model' '_geom_contact.pdb2cif_auth_id_in_model_2' '_atom_site.pdb2cif_auth_id_in_model' '_geom_hbond.pdb2cif_auth_id_in_model_A' '_atom_site.pdb2cif_auth_id_in_model' '_geom_hbond.pdb2cif_auth_id_in_model_D' '_atom_site.pdb2cif_auth_id_in_model' '_geom_hbond.pdb2cif_auth_id_in_model_H' '_atom_site.pdb2cif_auth_id_in_model' '_geom_torsion.pdb2cif_auth_id_in_model_1' '_atom_site.pdb2cif_auth_id_in_model' '_geom_torsion.pdb2cif_auth_id_in_model_2' '_atom_site.pdb2cif_auth_id_in_model' '_geom_torsion.pdb2cif_auth_id_in_model_3' '_atom_site.pdb2cif_auth_id_in_model' '_geom_torsion.pdb2cif_auth_id_in_model_4' '_atom_site.pdb2cif_auth_id_in_model' '_struct_conn.pdb2cif_ptnr1_auth_id_in_model' '_atom_site.pdb2cif_auth_id_in_model' '_struct_conn.pdb2cif_ptnr2_auth_id_in_model' '_atom_site.pdb2cif_auth_id_in_model' _item_type.code code save_ save__atom_site.pdb2cif_auth_model_id _item_description.description ; An alternative identifier for _atom_site.pdb2cif_label_model_id that may be provided by an author in order to match the identification used in the publication that describes the structure. A component of the macromolecular identifier for this atom site. The value of _atom_site.auth_model_id associates the atom site with a particular nmr model. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.pdb2cif_auth_model_id' atom_site no '_atom_site_anisotrop.pdb2cif_auth_model_id' atom_site_anisotrop no '_geom_angle.pdb2cif_auth_model_id' geom_angle no '_geom_bond.pdb2cif_auth_model_id' geom_bond no '_geom_contact.pdb2cif_auth_model_id' geom_contact no '_geom_hbond.pdb2cif_auth_model_id' geom_hbond no '_geom_torsion.pdb2cif_auth_model_id' geom_torsion no '_struct_conn.pdb2cif_auth_model_id' struct_conn no '_struct_mon_prot.pdb2cif_auth_model_id' struct_mon_prot no '_struct_mon_prot_cis.pdb2cif_auth_model_id' struct_mon_prot no _item_type.code code loop_ _item_linked.child_name _item_linked.parent_name '_atom_site_anisotrop.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' '_geom_angle.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' '_geom_bond.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' '_geom_contact.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' '_geom_hbond.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' '_geom_torsion.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' '_struct_conn.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' '_struct_mon_prot.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' '_struct_mon_prot.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' '_struct_mon_prot_cis.pdb2cif_auth_model_id' '_atom_site.pdb2cif_auth_model_id' save_ save__atom_site.pdb2cif_id_in_model _item_description.description ; An optional component of the macromolecular identifier for this atom site. If given, the value of _atom_site.pdb2cif_id_in_model when combined with the value of _atom_site.pdb2cif_label_model_id must uniquely identify a record in the ATOM_SITE list, and, the same value of atom_site.pdb2cif_id_in_model should be used for each appearance of the "same" atom in different models. Note that this item need not be a number; it can be any unique identifier. This item does not replace _atom_site.id, which is required for each ATOM_SITE record, and which is, as the category key, unique for each record in the ATOM_SITE list. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.pdb2cif_id_in_model' atom_site no '_atom_site_anisotrop.pdb2cif_id_in_model' atom_site_anisotrop no '_geom_angle.pdb2cif_id_in_model_1' geom_angle no '_geom_angle.pdb2cif_id_in_model_2' geom_angle no '_geom_angle.pdb2cif_id_in_model_3' geom_angle no '_geom_bond.pdb2cif_id_in_model_1' geom_bond no '_geom_bond.pdb2cif_id_in_model_2' geom_bond no '_geom_contact.pdb2cif_id_in_model_1' geom_contact no '_geom_contact.pdb2cif_id_in_model_2' geom_contact no '_geom_hbond.pdb2cif_id_in_model_A' geom_hbond no '_geom_hbond.pdb2cif_id_in_model_D' geom_hbond no '_geom_hbond.pdb2cif_id_in_model_H' geom_hbond no '_geom_torsion.pdb2cif_id_in_model_1' geom_torsion no '_geom_torsion.pdb2cif_id_in_model_2' geom_torsion no '_geom_torsion.pdb2cif_id_in_model_3' geom_torsion no '_geom_torsion.pdb2cif_id_in_model_4' geom_torsion no '_struct_conn.pdb2cif_ptnr1_id_in_model' struct_conn no '_struct_conn.pdb2cif_ptnr2_id_in_model' struct_conn no loop_ _item_linked.child_name _item_linked.parent_name '_atom_site_anisotrop.pdb2cif_id_in_model' '_atom_site.pdb2cif_id_in_model' '_geom_angle.pdb2cif_id_in_model_1' '_atom_site.pdb2cif_id_in_model' '_geom_angle.pdb2cif_id_in_model_2' '_atom_site.pdb2cif_id_in_model' '_geom_angle.pdb2cif_id_in_model_3' '_atom_site.pdb2cif_id_in_model' '_geom_bond.pdb2cif_id_in_model_1' '_atom_site.pdb2cif_id_in_model' '_geom_bond.pdb2cif_id_in_model_2' '_atom_site.pdb2cif_id_in_model' '_geom_contact.pdb2cif_id_in_model_1' '_atom_site.pdb2cif_id_in_model' '_geom_contact.pdb2cif_id_in_model_2' '_atom_site.pdb2cif_id_in_model' '_geom_hbond.pdb2cif_id_in_model_A' '_atom_site.pdb2cif_id_in_model' '_geom_hbond.pdb2cif_id_in_model_D' '_atom_site.pdb2cif_id_in_model' '_geom_hbond.pdb2cif_id_in_model_H' '_atom_site.pdb2cif_id_in_model' '_geom_torsion.pdb2cif_id_in_model_1' '_atom_site.pdb2cif_id_in_model' '_geom_torsion.pdb2cif_id_in_model_2' '_atom_site.pdb2cif_id_in_model' '_geom_torsion.pdb2cif_id_in_model_3' '_atom_site.pdb2cif_id_in_model' '_geom_torsion.pdb2cif_id_in_model_4' '_atom_site.pdb2cif_id_in_model' '_struct_conn.pdb2cif_ptnr1_id_in_model' '_atom_site.pdb2cif_id_in_model' '_struct_conn.pdb2cif_ptnr2_id_in_model' '_atom_site.pdb2cif_id_in_model' _item_type.code code save_ save__atom_site.pdb2cif_label_model_id _item_description.description ; A component of the macromolecular identifier for this atom site. The value of _atom_site.label_model_id associates the atom site with a particular nmr model. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.pdb2cif_label_model_id' atom_site no '_atom_site_anisotrop.pdb2cif_label_model_id' atom_site_anisotrop no '_geom_angle.pdb2cif_label_model_id' geom_angle no '_geom_bond.pdb2cif_label_model_id' geom_bond no '_geom_contact.pdb2cif_label_model_id' geom_contact no '_geom_hbond.pdb2cif_label_model_id' geom_hbond no '_geom_torsion.pdb2cif_label_model_id' geom_torsion no '_struct_conn.pdb2cif_label_model_id' struct_conn no '_struct_mon_prot.pdb2cif_label_model_id' struct_mon_prot no '_struct_mon_prot_cis.pdb2cif_label_model_id' struct_mon_prot no _item_type.code code loop_ _item_linked.child_name _item_linked.parent_name '_atom_site_anisotrop.pdb2cif_label_model_id' '_atom_site.pdb2cif_label_model_id' '_geom_angle.pdb2cif_label_model_id' '_atom_site.pdb2cif_label_model_id' '_geom_bond.pdb2cif_label_model_id' '_atom_site.pdb2cif_label_model_id' '_geom_contact.pdb2cif_label_model_id' '_atom_site.pdb2cif_label_model_id' '_geom_hbond.pdb2cif_label_model_id' '_atom_site.pdb2cif_label_model_id' '_geom_torsion.pdb2cif_label_model_id' '_atom_site.pdb2cif_label_model_id' '_struct_conn.pdb2cif_label_model_id' '_atom_site.pdb2cif_label_model_id' '_struct_mon_prot.pdb2cif_label_model_id' '_atom_site.pdb2cif_label_model_id' '_struct_mon_prot_cis.pdb2cif_label_model_id' '_atom_site.pdb2cif_label_model_id' _item_aliases.alias_name '_atom_site.label_model_id' _item_aliases.dictionary pdb2cif_cif_mm.dic _item_aliases.version '0.0.01' save_ save__atom_site_anisotrop.pdb2cif_id_in_model _item_description.description ; This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. This identifier differs from _atom_site_anisotrop.id by being relative to the particular model. ; _item.name '_atom_site_anisotrop.pdb2cif_id_in_model' _item.mandatory_code no save_ save__atom_site_anisotrop.pdb2cif_label_model_id _item_description.description ; This data item is a pointer to _atom_site.pdb2cif_label_model_id in the ATOM_SITE category. ; _item.name '_atom_site_anisotrop.pdb2cif_label_model_id' _item.mandatory_code no save_ ################ ## GEOM_ANGLE ## ################ save__geom_angle.pdb2cif_auth_id_in_model_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This identifier differs from _geom_angle.atom_site_auth_id_1 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_angle.pdb2cif_auth_id_in_model_1' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_angle.pdb2cif_auth_id_in_model_2' '_geom_angle.pdb2cif_auth_id_in_model_3' save_ save__geom_angle.pdb2cif_auth_id_in_model_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This identifier differs from _geom_angle.atom_site_auth_id_2 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_angle.pdb2cif_auth_id_in_model_2' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_angle.pdb2cif_auth_id_in_model_1' '_geom_angle.pdb2cif_auth_id_in_model_3' save_ save__geom_angle.pdb2cif_auth_id_in_model_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This identifier differs from _geom_angle.atom_site_auth_id_3 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_angle.pdb2cif_auth_id_in_model_3' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_angle.pdb2cif_auth_id_in_model_1' '_geom_angle.pdb2cif_auth_id_in_model_2' save_ save__geom_angle.pdb2cif_auth_model_id _item_description.description ; An optional identifier of the model containing the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.pdb2cif_auth_model_id in the ATOM_SITE category. ; _item.name '_geom_angle.pdb2cif_auth_model_id' _item.mandatory_code no save_ save__geom_angle.pdb2cif_id_in_model_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This identifier differs from _geom_angle.atom_site_id_1 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_angle.pdb2cif_id_in_model_1' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_angle.pdb2cif_id_in_model_2' '_geom_angle.pdb2cif_id_in_model_3' save_ save__geom_angle.pdb2cif_id_in_model_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This identifier differs from _geom_angle.atom_site_id_2 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_angle.pdb2cif_id_in_model_2' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_angle.pdb2cif_id_in_model_1' '_geom_angle.pdb2cif_id_in_model_3' save_ save__geom_angle.pdb2cif_id_in_model_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This identifier differs from _geom_angle.atom_site_id_3 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_angle.pdb2cif_id_in_model_3' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_angle.pdb2cif_id_in_model_1' '_geom_angle.pdb2cif_id_in_model_2' save_ save__geom_angle.pdb2cif_label_model_id _item_description.description ; An optional identifier of the model containing the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.pdb2cif_label_model_id in the ATOM_SITE category. ; _item.name '_geom_angle.pdb2cif_label_model_id' _item.mandatory_code no save_ ############### ## GEOM_BOND ## ############### save__geom_bond.pdb2cif_auth_id_in_model_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This identifier differs from _geom_bond.atom_site_auth_id_1 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_bond.pdb2cif_auth_id_in_model_1' _item.mandatory_code no _item_dependent.dependent_name '_geom_bond.pdb2cif_auth_id_in_model_2' save_ save__geom_bond.pdb2cif_auth_id_in_model_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This identifier differs from _geom_bond.atom_site_auth_id_2 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_bond.pdb2cif_auth_id_in_model_2' _item.mandatory_code no _item_dependent.dependent_name '_geom_bond.pdb2cif_auth_id_in_model_1' save_ save__geom_bond.pdb2cif_auth_model_id _item_description.description ; An optional identifier of the model containing the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.pdb2cif_auth_model_id in the ATOM_SITE category. ; _item.name '_geom_bond.pdb2cif_auth_model_id' _item.mandatory_code no save_ save__geom_bond.pdb2cif_id_in_model_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This identifier differs from _geom_bond.atom_site_id_1 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_bond.pdb2cif_id_in_model_1' _item.mandatory_code no _item_dependent.dependent_name '_geom_bond.pdb2cif_id_in_model_2' save_ save__geom_bond.pdb2cif_id_in_model_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This identifier differs from _geom_bond.atom_site_id_2 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_bond.pdb2cif_id_in_model_2' _item.mandatory_code no _item_dependent.dependent_name '_geom_bond.pdb2cif_id_in_model_1' save_ save__geom_bond.pdb2cif_label_model_id _item_description.description ; An optional identifier of the model containing the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.pdb2cif_label_model_id in the ATOM_SITE category. ; _item.name '_geom_bond.pdb2cif_label_model_id' _item.mandatory_code no save_ ################## ## GEOM_CONTACT ## ################## save__geom_contact.pdb2cif_auth_id_in_model_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This identifier differs from _geom_contact.atom_site_auth_id_1 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_contact.pdb2cif_auth_id_in_model_1' _item.mandatory_code no _item_dependent.dependent_name '_geom_contact.pdb2cif_auth_id_in_model_2' save_ save__geom_contact.pdb2cif_auth_id_in_model_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This identifier differs from _geom_contact.atom_site_auth_id_2 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_contact.pdb2cif_auth_id_in_model_2' _item.mandatory_code no _item_dependent.dependent_name '_geom_contact.pdb2cif_auth_id_in_model_1' save_ save__geom_contact.pdb2cif_auth_model_id _item_description.description ; An optional identifier of the model containing the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.pdb2cif_auth_model_id in the ATOM_SITE category. ; _item.name '_geom_contact.pdb2cif_auth_model_id' _item.mandatory_code no save_ save__geom_contact.pdb2cif_id_in_model_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This identifier differs from _geom_contact.atom_site_id_1 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_contact.pdb2cif_id_in_model_1' _item.mandatory_code no _item_dependent.dependent_name '_geom_contact.pdb2cif_id_in_model_2' save_ save__geom_contact.pdb2cif_id_in_model_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This identifier differs from _geom_contact.atom_site_id_2 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_contact.pdb2cif_id_in_model_2' _item.mandatory_code no _item_dependent.dependent_name '_geom_contact.pdb2cif_id_in_model_1' save_ save__geom_contact.pdb2cif_label_model_id _item_description.description ; An optional identifier of the model containing the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.pdb2cif_label_model_id in the ATOM_SITE category. ; _item.name '_geom_contact.pdb2cif_label_model_id' _item.mandatory_code no save_ ################ ## GEOM_HBOND ## ################ save__geom_hbond.pdb2cif_auth_id_in_model_A _item_description.description ; An optional identifier of the acceptor of the three atom sites that define the hydrogen bond. This identifier differs from _geom_hbond.atom_site_auth_id_A by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_hbond.pdb2cif_auth_id_in_model_A' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_hbond.pdb2cif_auth_id_in_model_D' '_geom_hbond.pdb2cif_auth_id_in_model_H' save_ save__geom_hbond.pdb2cif_auth_id_in_model_D _item_description.description ; An optional identifier of the donor of the three atom sites that define the hydrogen bond. This identifier differs from _geom_hbond.atom_site_auth_id_D by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_hbond.pdb2cif_auth_id_in_model_D' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_hbond.pdb2cif_auth_id_in_model_A' '_geom_hbond.pdb2cif_auth_id_in_model_H' save_ save__geom_hbond.pdb2cif_auth_id_in_model_H _item_description.description ; An optional identifier of the hydrogen of the three atom sites that define the the hydrogen bond. This identifier differs from _geom_hbond.atom_site_auth_id_H by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_hbond.pdb2cif_auth_id_in_model_H' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_hbond.pdb2cif_auth_id_in_model_A' '_geom_hbond.pdb2cif_auth_id_in_model_D' save_ save__geom_hbond.pdb2cif_auth_model_id _item_description.description ; An optional identifier of the model containing the three atom sites that define the hydrogen bond. This data item is a pointer to _atom_site.pdb2cif_auth_model_id in the ATOM_SITE category. ; _item.name '_geom_hbond.pdb2cif_auth_model_id' _item.mandatory_code no save_ save__geom_hbond.pdb2cif_id_in_model_A _item_description.description ; An optional identifier of the acceptor of the three atom sites that define the hydrogen bond. This identifier differs from _geom_hbond.atom_site_id_A by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_hbond.pdb2cif_id_in_model_A' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_hbond.pdb2cif_id_in_model_D' '_geom_hbond.pdb2cif_id_in_model_H' save_ save__geom_hbond.pdb2cif_id_in_model_D _item_description.description ; An optional identifier of the donor of the three atom sites that define the hydrogen bond. This identifier differs from _geom_hbond.atom_site_id_D by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_hbond.pdb2cif_id_in_model_D' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_hbond.pdb2cif_id_in_model_A' '_geom_hbond.pdb2cif_id_in_model_H' save_ save__geom_hbond.pdb2cif_id_in_model_H _item_description.description ; An optional identifier of the hydrogen of the three atom sites that define the the hydrogen bond. This identifier differs from _geom_hbond.atom_site_id_H by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_hbond.pdb2cif_id_in_model_H' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_hbond.pdb2cif_id_in_model_A' '_geom_hbond.pdb2cif_id_in_model_D' save_ save__geom_hbond.pdb2cif_label_model_id _item_description.description ; An optional identifier of the model containing the three atom sites that define the hydrogen bond. This data item is a pointer to _atom_site.pdb2cif_label_model_id in the ATOM_SITE category. ; _item.name '_geom_hbond.pdb2cif_label_model_id' _item.mandatory_code no save_ ################## ## GEOM_TORSION ## ################## save__geom_torsion.pdb2cif_auth_id_in_model_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the torsion angle specified by _geom_torsion.value. This identifier differs from _geom_torsion.atom_site_auth_id_1 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_torsion.pdb2cif_auth_id_in_model_1' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_torsion.pdb2cif_auth_id_in_model_2' '_geom_torsion.pdb2cif_auth_id_in_model_3' '_geom_torsion.pdb2cif_auth_id_in_model_4' save_ save__geom_torsion.pdb2cif_auth_id_in_model_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the torsion angle specified by _geom_torsion.value. This identifier differs from _geom_torsion.atom_site_auth_id_2 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_torsion.pdb2cif_auth_id_in_model_2' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_torsion.pdb2cif_auth_id_in_model_1' '_geom_torsion.pdb2cif_auth_id_in_model_3' '_geom_torsion.pdb2cif_auth_id_in_model_4' save_ save__geom_torsion.pdb2cif_auth_id_in_model_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This identifier differs from _geom_torsion.atom_site_auth_id_3 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_geom_torsion.pdb2cif_auth_id_in_model_3' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_torsion.pdb2cif_auth_id_in_model_1' '_geom_torsion.pdb2cif_auth_id_in_model_2' '_geom_torsion.pdb2cif_auth_id_in_model_4' save_ save__geom_torsion.pdb2cif_auth_id_in_model_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This identifier differs from _geom_torsion.atom_site_auth_id_4 by being relative to the particular model. ; _item.name '_geom_torsion.pdb2cif_auth_id_in_model_4' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_torsion.pdb2cif_auth_id_in_model_1' '_geom_torsion.pdb2cif_auth_id_in_model_2' '_geom_torsion.pdb2cif_auth_id_in_model_3' save_ save__geom_torsion.pdb2cif_auth_model_id _item_description.description ; An optional identifier of the model containing the four atom sites that define the torsion specified by _geom_torsion.value. This data item is a pointer to _atom_site.pdb2cif_auth_model_id in the ATOM_SITE category. ; _item.name '_geom_torsion.pdb2cif_auth_model_id' _item.mandatory_code no save_ save__geom_torsion.pdb2cif_id_in_model_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the torsion angle specified by _geom_torsion.value. This identifier differs from _geom_torsion.atom_site_id_1 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_torsion.pdb2cif_id_in_model_1' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_torsion.pdb2cif_id_in_model_2' '_geom_torsion.pdb2cif_id_in_model_3' '_geom_torsion.pdb2cif_id_in_model_4' save_ save__geom_torsion.pdb2cif_id_in_model_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the torsion angle specified by _geom_torsion.value. This identifier differs from _geom_torsion.atom_site_id_2 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_torsion.pdb2cif_id_in_model_2' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_torsion.pdb2cif_id_in_model_1' '_geom_torsion.pdb2cif_id_in_model_3' '_geom_torsion.pdb2cif_id_in_model_4' save_ save__geom_torsion.pdb2cif_id_in_model_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This identifier differs from _geom_torsion.atom_site_id_3 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_torsion.pdb2cif_id_in_model_3' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_torsion.pdb2cif_id_in_model_1' '_geom_torsion.pdb2cif_id_in_model_2' '_geom_torsion.pdb2cif_id_in_model_4' save_ save__geom_torsion.pdb2cif_id_in_model_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This identifier differs from _geom_torsion.atom_site_id_4 by being relative to the particular model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_geom_torsion.pdb2cif_id_in_model_4' _item.mandatory_code no loop_ _item_dependent.dependent_name '_geom_torsion.pdb2cif_id_in_model_1' '_geom_torsion.pdb2cif_id_in_model_2' '_geom_torsion.pdb2cif_id_in_model_3' save_ save__geom_torsion.pdb2cif_label_model_id _item_description.description ; An optional identifier of the model containing the four atom sites that define the torsion specified by _geom_torsion.value. This data item is a pointer to _atom_site.pdb2cif_label_model_id in the ATOM_SITE category. ; _item.name '_geom_torsion.pdb2cif_label_model_id' _item.mandatory_code no save_ ################# ## STRUCT_CONN ## ################# save__struct_conn.pdb2cif_ptnr1_atom_site_id _item_description.description ; The id of an atom site for the first partner in a bond This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_struct_conn.pdb2cif_ptnr1_atom_site_id' _item.mandatory_code no _item.category_id struct_conn _item_linked.child_name '_struct_conn.pdb2cif_ptnr1_atom_site_id' _item_linked.parent_name '_atom_site.id' _item_aliases.alias_name '_struct_conn.ptnr1_atom_site_id' _item_aliases.dictionary pdb2cif_cif_mm.dic _item_aliases.version '0.0.01' save_ save__struct_conn.pdb2cif_ptnr2_atom_site_id _item_description.description ; The id of an atom site for the second partner in a bond This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_struct_conn.pdb2cif_ptnr2_atom_site_id' _item.mandatory_code no _item.category_id struct_conn _item_linked.child_name '_struct_conn.pdb2cif_ptnr2_atom_site_id' _item_linked.parent_name '_atom_site.id' _item_aliases.alias_name '_struct_conn.ptnr2_atom_site_id' _item_aliases.dictionary pdb2cif_cif_mm.dic _item_aliases.version '0.0.01' save_ save__struct_conn.pdb2cif_auth_model_id _item_description.description ; This data item is a pointer to _atom_site.auth_model_id in the ATOM_SITE category. ; _item.name '_struct_conn.pdb2cif_auth_model_id' _item.mandatory_code no save_ save__struct_conn.pdb2cif_ptnr1_auth_id_in_model _item_description.description ; An alternative id relative to an NMR model of an atom site for the first partner in a bond relative to a model. This data item is a pointer to _atom_site.pdb2cif_auth_id_in_model in the ATOM_SITE category. ; _item.name '_struct_conn.pdb2cif_ptnr1_auth_id_in_model' _item.mandatory_code no _item.category_auth_id struct_conn _item_linked.child_name '_struct_conn.pdb2cif_ptnr1_auth_id_in_model' _item_linked.parent_name '_atom_site.pdb2cif_auth_id_in_model' save_ save__struct_conn.pdb2cif_ptnr2_auth_id_in_model _item_description.description ; An alternative id relative to an NMR model of an atom site for the second partner in a bond relative to a model. This data item is a pointer to _atom_site.auth_id_in_model in the ATOM_SITE category. ; _item.name '_struct_conn.pdb2cif_ptnr2_auth_id_in_model' _item.mandatory_code no _item.category_auth_id struct_conn _item_linked.child_name '_struct_conn.pdb2cif_ptnr2_auth_id_in_model' _item_linked.parent_name '_atom_site.pdb2cif_auth_id_in_model' save_ save__struct_conn.pdb2cif_label_model_id _item_description.description ; This data item is a pointer to _atom_site.label_model_id in the ATOM_SITE category. ; _item.name '_struct_conn.pdb2cif_label_model_id' _item.mandatory_code no save_ save__struct_conn.pdb2cif_ptnr1_id_in_model _item_description.description ; The id of an atom site for the first partner in a bond relative to a model. This data item is a pointer to _atom_site.pdb2cif_id_in_model in the ATOM_SITE category. ; _item.name '_struct_conn.pdb2cif_ptnr1_id_in_model' _item.mandatory_code no _item.category_id struct_conn _item_linked.child_name '_struct_conn.pdb2cif_ptnr1_id_in_model' _item_linked.parent_name '_atom_site.pdb2cif_id_in_model' save_ save__struct_conn.pdb2cif_ptnr2_id_in_model _item_description.description ; The id of an atom site for the second partner in a bond relative to a model. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_struct_conn.pdb2cif_ptnr2_id_in_model' _item.mandatory_code no _item.category_id struct_conn _item_linked.child_name '_struct_conn.pdb2cif_ptnr2_id_in_model' _item_linked.parent_name '_atom_site.pdb2cif_id_in_model' save_ ##################### ## STRUCT_MON_PROT ## ##################### save__struct_mon_prot.pdb2cif_auth_model_id _item_description.description ; This data item is a pointer to _atom_site.auth_model_id in the ATOM_SITE category. ; _item.name '_struct_mon_prot.pdb2cif_auth_model_id' _item.mandatory_code no _item.category_id struct_mon_prot save_ save__struct_mon_prot.pdb2cif_label_model_id _item_description.description ; This data item is a pointer to _atom_site.label_model_id in the ATOM_SITE category. ; _item.name '_struct_mon_prot.pdb2cif_label_model_id' _item.mandatory_code no _item.category_id struct_mon_prot _item_aliases.alias_name '_struct_mon_prot.label_model_id' _item_aliases.dictionary pdb2cif_cif_mm.dic _item_aliases.version '0.0.01' save_ ######################### ## STRUCT_MON_PROT_CIS ## ######################### save__struct_mon_prot_cis.pdb2cif_auth_model_id _item_description.description ; This data item is a pointer to _atom_site.auth_model_id in the ATOM_SITE category. ; _item.name '_struct_mon_prot_cis.pdb2cif_auth_model_id' _item.mandatory_code no _item.category_id struct_mon_prot_cis save_ save__struct_mon_prot_cis.pdb2cif_label_model_id _item_description.description ; This data item is a pointer to _atom_site.label_model_id in the ATOM_SITE category. ; _item.name '_struct_mon_prot_cis.pdb2cif_label_model_id' _item.mandatory_code no _item.category_id struct_mon_prot_cis _item_aliases.alias_name '_struct_mon_prot_cis.label_model_id' _item_aliases.dictionary pdb2cif_cif_mm.dic _item_aliases.version '0.0.01' save_ ################ ## STRUCT_REF ## ################ save__struct_ref_seq_dif.pdb2cif_db_seq_num _item_description.description ; The sequence position in the referenced database entry corresponding to this point difference position. The use of . for _struct_ref_seq_dif.pdb2cif_db_seq_num when a value has been given for _struct_ref_seq_dif.pdb2cif_seq_num indicates that there has been an insertion at this position. The use of . for _struct_ref_seq_dif.pdb2cif_seq_num when a value is given for _struct_ref_seq_dif.pdb2cif_db_seq_num indicates that there has been a deletion at this position. ; _item.name '_struct_ref_seq_dif.pdb2cif_db_seq_num' _item.mandatory_code no _item.category_id struct_ref_seq_dif loop_ _item_range.maximum _item_range.minimum . 1 1 1 _item_type.code int _item_aliases.alias_name '_struct_ref_seq_dif.db_seq_num' _item_aliases.dictionary pdb2cif_cif_mm.dic _item_aliases.version '0.0.01' save_ ######################## ## DICTIONARY_HISTORY ## ######################## loop_ _dictionary_history.version _dictionary_history.update _dictionary_history.revision '0.0.01' '1997-12-14' ; Dictionary created with tokens in use in pdb2cif version 2.3.4 ; '0.0.02' '1997-12-14' ; Dictionary revised to use 'pdb2cif' prefix to conform to update policy ; '0.0.03' '2000-04-14' ; Extended dictionary for _atom_site.id_in_model, _atom_site.auth_id_in_model token and childrens, added children for _atom_site.label_model_id, added _atom_site.auth_model_id and children. Prefixed all tokens with pdb2cif ; '0.0.04' '2000-04-17' ; Correct "label_model_auth" typo, remove duplicate line. ; '0.0.05' '2000-05-30' ; Remove "atom_site_" prefixes where redundant. Restore definitions of _struct_conn.pdb2cif_ptnr1_atom_site_id and _struct_conn.pdb2cif_ptnr2_atom_site_id lost in trasition of 0.0.03 ;