[IUCr Home Page] [CIF Home Page] [pdb2cif] ------------------------------------------------------------------------ [ ] Concordance of PDB Record Types to mmCIF 1.0.00 version of 30 May 2000 originally released 27 Jan 1997 against mmCIF 0.8.10 with minor corrections to URL's 25 Feb 1997 and further corrections to comments 14 June 1998 by Herbert J. Bernstein Bernstein+Sons, 5 Brewster Lane, Bellport, NY 11713-2803 email: yaya@bernstein-plus-sons.com ------------------------------------------------------------------------ This document is work in progress. It is part of a collaborative effort among P. Bourne of the San Diego Super Computer Center, F. C. Bernstein and H. J. Bernstein of Bernstein + Sons. This concordance is part of the documentation of pdb2cif.m4, version 2.3.8 30 May 2000. We present a partial concordance of PDB record types to mmCIF tokens, organized in the normal PDB format record ordering. Understanding of both mmCIF and the PDB format is assumed. Derived from 1. Bourne, P., Bernstein, F.C., Bernstein, H.J., "pdb2cif - program to filter a PDB file and produce a CIF file," Version 2.3.3, 27 January 1997, available from http://www.sdsc.edu/pb/pdb2cif/pdb2cif_2.3.3 or http://ndbserver.rutgers.edu/NDB/mmcif/software/pdb2cif 2. "Protein Data Bank Atomic Coordinate Entry Format Description: An Annotated Reference Manual," Version 2.21, December 21, 1995, provided by N. Manning, Protein Data Bank, then at Brookhaven National Laboratory.. 3. untitled tabular form of PDB record formats provided by E. Abola, Dec. 1995. 4. Fitzgerald, P., Berman, H., Bourne, P., McMahon, B., Watenpaugh, K., Westbrook, J., "Macromolecular CIF Dictionary," Version 0.8.10 of 23 January 1997, available from http://ndbserver.rutgers.edu 5. An earlier drafts of this table by F. C. Bernstein, and H. J. Bernstein and extensive discussions with F. C. Bernstein. 6. Bernstein, F.C., Koetzle, T.F., Williams, G. J. B. , Meyer, E. F. Jr., Brice, M.D.,Rodgers, J. R.,Kennard, O.,Shimanouchi, T., and Tasumi, M., "The Protein Data Bank: A Computer-based Archival File for Macromolecular Structures", J. Mol. Biol., 112, 535-542 (1977) 7. "Protein Data Bank Contents Guide: Atomic Coordinate Entry Format Description," Version 2.0, February 21, 1996, available from Protein Data Bank. WARNING Both the PDB format and the mmCIF format are changing, and this document is incomplete and may contain serious errors. Not all the mappings shown here are included in pdb2cif. Use with caution. The following tokens are proposed by the author, and are not part of mmCIF 1.0.00 (see pdb2cif_cif_mm_0.0.05.dic): _atom_site.pdb2cif_auth_id_in_model _atom_site.pdb2cif_auth_model_id _atom_site.pdb2cif_id_in_model _atom_site.pdb2cif_label_model_id _atom_site_anisotrop.pdb2cif_id_in_model _atom_site_anisotrop.pdb2cif_label_model_id The model_id tokens specify the particular model. The id_in_model tokens specify the atomic site within a model. _geom_angle.pdb2cif_auth_id_in_model_1 _geom_angle.pdb2cif_auth_id_in_model_2 _geom_angle.pdb2cif_auth_id_in_model_3 _geom_angle.pdb2cif_auth_model_id _geom_angle.pdb2cif_id_in_model_1 _geom_angle.pdb2cif_id_in_model_2 _geom_angle.pdb2cif_id_in_model_3 _geom_angle.pdb2cif_label_model_id _geom_bond.pdb2cif_auth_id_in_model_1 _geom_bond.pdb2cif_auth_id_in_model_2 _geom_bond.pdb2cif_auth_model_id _geom_bond.pdb2cif_id_in_model_1 _geom_bond.pdb2cif_id_in_model_2 _geom_bond.pdb2cif_label_model_id _geom_contact.pdb2cif_auth_id_in_model_1 _geom_contact.pdb2cif_auth_id_in_model_2 _geom_contact.pdb2cif_auth_model_id _geom_contact.pdb2cif_id_in_model_1 _geom_contact.pdb2cif_id_in_model_2 _geom_contact.pdb2cif_label_model_id _geom_hbond.pdb2cif_auth_id_in_model_A _geom_hbond.pdb2cif_auth_id_in_model_D _geom_hbond.pdb2cif_auth_id_in_model_H _geom_hbond.pdb2cif_auth_model_id _geom_hbond.pdb2cif_id_in_model_A _geom_hbond.pdb2cif_id_in_model_D _geom_hbond.pdb2cif_id_in_model_H _geom_hbond.pdb2cif_label_model_id _geom_torsion.pdb2cif_auth_id_in_model_1 _geom_torsion.pdb2cif_auth_id_in_model_2 _geom_torsion.pdb2cif_auth_id_in_model_3 _geom_torsion.pdb2cif_auth_id_in_model_4 _geom_torsion.pdb2cif_auth_model_id _geom_torsion.pdb2cif_id_in_model_1 _geom_torsion.pdb2cif_id_in_model_2 _geom_torsion.pdb2cif_id_in_model_3 _geom_torsion.pdb2cif_id_in_model_4 _geom_torsion.pdb2cif_label_model_id The _geom_... model-related tokens are pointers to the equivalent _atom_site tokens to allow for the specification of model-specific geometry _struct_conn.pdb2cif_ptnr1_atom_site_id _struct_conn.pdb2cif_ptnr2_atom_site_id These pointers to _atom_site.id allow the specific atom records involved in bonds to be specified for convenience of graphics programs _struct_conn.pdb2cif_auth_model_id _struct_conn.pdb2cif_ptnr1_auth_id_in_model _struct_conn.pdb2cif_ptnr2_auth_id_in_model _struct_conn.pdb2cif_label_model_id _struct_conn.pdb2cif_ptnr1_id_in_model _struct_conn.pdb2cif_ptnr2_id_in_model The _struct_conn... model-related token are pointers to the equivalent _atom-site tokens to allow for the specification of model-specific bonds _struct_mon_prot.pdb2cif_label_model_id _struct_mon_prot_cis.pdb2cif_label_model_id to carry model-specificinformation in CISPEP translation _struct_ref_seq_dif.pdb2cif_db_seq_num to allow for a more complete mapping of sequence alignments Note: To conform with COMCIFS procedures, all the pdb2cif-specific tokens now include a "pdb2cif_" prefix. If the tokens are adopted in the mmCIF dictionary, the prefix will be dropped. Note: The mapping of MODRES was been changed from versions prior to 2.3.6 of the concordance ffor version 2.3.6. We now treat MODRES as a variant on SEQADV with no database specified. The HETNAM and HETSYN are now mapped to common, rather than systematic names. PDB Field Content Type of Transformation and Related mmCIF field HEADER[1-6] HEADER NA HEADER[11-50] classif. related to _struct_biol.details HEADER[51-59] depDate complex transformation _database_PDB_rev.date_original and _audit.creation_date HEADER[63-66] idCode related to _database_2.database_code and _struct_biol.id and _audit.revision_id OBSLTE[1-6] OBSLTE complex transformation _database_PDB_rev.status OBSLTE[9-10] contin. NA OBSLTE[12-20] repDate complex transformation used to find _database_PDB_rev.num OBSLTE[22-25] idCode NA OBSLTE[32-35] rIdCode equivalent to _database_PDB_rev.replaced_by OBSLTE[37-40] rIdCode equivalent to _database_PDB_rev.replaced_by OBSLTE[42-45] rIdCode equivalent to _database_PDB_rev.replaced_by OBSLTE[47-50] rIdCode equivalent to _database_PDB_rev.replaced_by OBSLTE[52-55] rIdCode equivalent to _database_PDB_rev.replaced_by OBSLTE[57-60] rIdCode equivalent to _database_PDB_rev.replaced_by OBSLTE[62-65] rIdCode equivalent to _database_PDB_rev.replaced_by OBSLTE[67-70] rIdCode equivalent to _database_PDB_rev.replaced_by TITLE[1-6] TITLE NA TITLE[9-10] contin. NA TITLE[11-70] title complex transformation _struct.title CAVEAT[1-6] CAVEAT NA CAVEAT[9-10] contin. NA CAVEAT[12-15] idCode CAVEAT[20-70] comment append to _struct.title or equivalent to _database_PDB_caveat.text COMPND[1-6] COMPND COMPND[9-10] contin. COMPND[11-70] compound append to _struct.title or for February 1996 PDB format complex transformation to various STRUCT... and ENTITY... data items SOURCE[1-6] SOURCE NA SOURCE[9-10] contin. NA SOURCE[11-70] srcName append to _struct.title or for February 1996 PDB format complex transformation to various ENTITY_SRC data items KEYWDS[1-6] KEYWDS NA KEYWDS[9-10] contin. NA KEYWDS[11-70] keywds equivalent to _struct_keywords.text EXPDTA[1-6] EXPDTA NA EXPDTA[9-10] contin. NA EXPDTA[11-70] technique complex transformation _exptl.method AUTHOR[1-6] AUTHOR NA AUTHOR[9-10] contin. NA AUTHOR[11-70] authorList complex transformation _audit_author.name REVDAT[1-6] REVDAT NA REVDAT[8-10] modNum equivalent to _database_PDB_rev.num and _database_PDB_rev_record.rev_num REVDAT[11-12] contin. NA REVDAT[14-22] modDate approximately equivalent to _database_PDB_rev.date and date in _audit.update_record REVDAT[24-28] modId complex transformation _database_PDB_rev_record.details and PDB revision name in _audit.update_record REVDAT[32] modType equivalent to _database_PDB_rev.mod_type REVDAT[40-45] record equivalent to _database_PDB_rev_record.type REVDAT[47-52] record equivalent to _database_PDB_rev_record.type REVDAT[54-59] record equivalent to _database_PDB_rev_record.type REVDAT[61-66] record equivalent to _database_PDB_rev_record.type SPRSDE[1-6] SPRSDE NA SPRSDE[9-10] contin. NA SPRSDE[12-20] sprsdeDate complex transformation used to find _database_PDB_rev.num SPRSDE[22-25] idCode NA SPRSDE[32-35] sIdCode equivalent to _database_PDB_rev.replaces SPRSDE[37-40] sIdCode equivalent to _database_PDB_rev.replaces SPRSDE[42-45] sIdCode equivalent to _database_PDB_rev.replaces SPRSDE[47-50] sIdCode equivalent to _database_PDB_rev.replaces SPRSDE[52-55] sIdCode equivalent to _database_PDB_rev.replaces SPRSDE[57-60] sIdCode equivalent to _database_PDB_rev.replaces SPRSDE[62-65] sIdCode equivalent to _database_PDB_rev.replaces SPRSDE[67-70] sIdCode equivalent to _database_PDB_rev.replaces JRNL[1-6] JRNL NA JRNL[11-70] details See Below JRNL(AUTH)[1-6] JRNL NA JRNL(AUTH)[13-16] AUTH NA JRNL(AUTH)[17-18] contin. NA JRNL(AUTH)[20-70] authorList complex transformation _citation_author.name JRNL(TITL)[1-6] JRNL NA JRNL(TITL)[13-16] TITL NA JRNL(TITL)[17-18] contin. NA JRNL(TITL)[20-70] authorList complex transformation _citation.title JRNL(EDIT)[1-6] JRNL NA JRNL(EDIT)[13-16] EDIT NA JRNL(EDIT)[17-18] contin. NA JRNL(EDIT)[20-70] authorList complex transformation _citation_editor.name JRNL(REF)[1-6] JRNL NA JRNL(REF)[13-16] REF NA JRNL(REF)[20-34] TO BE PUBLISHED JRNL(REF)[1-6] JRNL NA JRNL(REF)[13-16] REF NA JRNL(REF)[17-18] contin. NA JRNL(REF)[20-47] pubName related to _citation.journal_abbrev JRNL(REF)[50-51] V. NA JRNL(REF)[52-55] volume related to _citation.journal_volume JRNL(REF)[57-61] page related to _citation.page_first JRNL(REF)[63-66] year related to _citation.year JRNL(REF)[1-6] JRNL NA JRNL(PUBL)[13-16] PUBL NA JRNL(PUBL)[17-18] contin. NA JRNL(PUBL)[20-70] pub approximately equivalent to _citation.book_publisher JRNL(REFN)[1-6] JRNL NA JRNL(REFN)[13-16] REFN NA JRNL(REFN)[20-23] ASTM NA JRNL(REFN)[25-30] astm related to _citation.journal_id_ASTM JRNL(REFN)[33-34] country related to _citation.country JRNL(REFN)[36-39] ISBN or JRNL(REFN)[41-65] isbn approximately equivalent to _citation.journal_id_ISSN or _citation.book_id_ISBN JRNL(REFN)[68-70] coden equivalent to _citation.journal_id_CSD JRNL(REFN)[1-6] JRNL NA JRNL(REFN)[13-16] REFN NA JRNL(REFN)[67-70] 353 REMARK[1-6] REMARK NA REMARK[8-10] remarkNum equivalent to _database_PDB_remark.id REMARK[12-70] text _database_PDB_remark.text REMARK#1[1-6] REMARK NA REMARK#1[10] 1 REMARK#1[12-20] REFERENCE REMARK#1[22-70] refNum REMARK#1[1-6] REMARK NA REMARK#1[10] 1 NA REMARK#1[13-16] AUTH NA REMARK#1[17-18] contin. NA REMARK#1[20-70] authorList complex transformation _citation_author.name REMARK#1[1-6] REMARK NA REMARK#1[10] 1 NA REMARK#1[13-16] TITL NA REMARK#1[17-18] contin. NA REMARK#1[20-70] title complex transformation _citation.title REMARK#1[1-6] REMARK NA REMARK#1[10] 1 NA REMARK#1[13-16] EDIT NA REMARK#1[17-18] contin. NA REMARK#1[20-70] editorList complex transformation _citation_editor.name REMARK#1[1-6] REMARK NA REMARK#1[10] 1 NA REMARK#1[13-16] REF NA REMARK#1[17-18] contin. NA REMARK#1[20-47] pubName related to _citation.journal_abbrev REMARK#1[50-51] V. NA REMARK#1[52-55] volume related to _citation.journal_volume REMARK#1[57-61] page related to _citation.page_first REMARK#1[63-66] year related to _citation.year REMARK#1[1-6] REMARK NA REMARK#1[10] 1 NA REMARK#1[13-16] PUBL NA REMARK#1[17-18] contin. NA REMARK#1[20-70] pub approximately equivalent to _citation.book_publisher REMARK#1[1-6] REMARK NA REMARK#1[10] 1 NA REMARK#1[13-16] REFN NA REMARK#1[20-23] ASTM NA REMARK#1[25-30] astm related to _citation.journal_id_ASTM REMARK#1[33-34] country related to _citation.country REMARK#1[36-39] ISBN or ISSN NA REMARK#1[41-65] isbn approximately equivalent to _citation.journal_id_ISSN or _citation.book_id_ISBN REMARK#1[68-70] coden REMARK#1[1-6] REMARK NA REMARK#1[10] 1 NA REMARK#1[13-16] REFN NA REMARK#1[67-70] 353 REMARK#2[1-6] REMARK NA REMARK#2[10] 2 NA REMARK#2[12-23] RESOLUTION. NA REMARK#2[24-27] resolution _reflns.d_resolution_high REMARK#2[1-6] REMARK NA REMARK#2[10] 2 NA REMARK#2[12-39] RESOLUTION. NA REMARK#2[39-70] comment REMARK#2[1-6] REMARK NA REMARK#2[10] 2 NA REMARK#2[12-23] RESOLUTION. NA REMARK#2[24-70] comment REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[12-22] REFINEMENT. NA REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[12-70] text _refine.details REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[14-20] PROGRAM NA REMARK#3[23] num complex transformation _computing.structure_refinement REMARK#3[41-70] progName complex transformation _computing.structure_refinement REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[14-20] AUTHORS NA REMARK#3[23] num complex transformation _computing.structure_refinement REMARK#3[41-70] auths complex transformation _computing.structure_refinement REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[14-40] keywd REMARK#3[41-47] value REMARK#3[48-70] units REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[14-41] keywd REMARK#3[48-54] value REMARK#3[55-70] units REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[14-41] keywd REMARK#3[58-63] value REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[14-34] NUMBER OF REFLECTIONS NA REMARK#3[41-48] value _refine.ls_number_reflns_obs REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[14-41] NUMBER OF UNIQUE NA REMARK#3[48-55] value REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[14-29] RESOLUTION RANGE NA REMARK#3[36-39] low _refine.ls_d_res_low REMARK#3[41] '-' NA REMARK#3[43-46] high _refine.ls_d_res_high REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[14-29] RESOLUTION RANGE NA REMARK#3[41-44] low _refine.ls_d_res_low REMARK#3[46] '-' NA REMARK#3[48-51] high _refine.ls_d_res_high REMARK#3[1-6] REMARK NA REMARK#3[10] 3 NA REMARK#3[17-56] keywd REMARK#3[58-62] value REMARK#3[63] ( REMARK#3[64-68] sigma Note: in general, use token suffix "_esd" in mmCIF REMARK#3[1-6] REMARK REMARK#3[10] 3 REMARK#3[15-56] keywd REMARK#3[58-62] value REMARK#3[63] ( REMARK#3[64-68] sigma Note: in general, use token suffix "_esd" in mmCIF MODRES[1-6] MODRES NA MODRES[8-11] idCode NA MODRES[13-15] resName equivalent to _struct_ref_seq_dif.mon_id MODRES[17] chainID equivalent to _struct_ref_seq_dif.mon_id MODRES[19-22] seqNum complex transformation _struct_ref_seq_dif.seq_num MODRES[23] insertCode complex transformation _struct_ref_seq_dif.seq_num MODRES[25-27] stdRes equivalent to _struct_ref_seq_dif.db_mon_id MODRES[30-70] comment related to _struct_ref_seq_dif.details DBREF[1-5] DBREF NA DBREF[8-11] idCode NA DBREF[13] chainID complex transformation _struct_ref.entity_id or _struct_ref.biol_id DBREF[15-18] seqBegin complex transformation _struct_ref_seq.seq_align_beg DBREF[19] insertBegin complex transformation _struct_ref_seq.seq_align_beg DBREF[21-24] seqEnd complex transformation _struct_ref_seq.seq_align_end DBREF[25] insertEnd complex transformation _struct_ref_seq.seq_align_end DBREF[27-32] database _struct_ref.db_name DBREF[34-41] dbAccession _struct_ref.db_code DBREF[43-54] dbIdCode add to _struct_ref.db_code DBREF[56-60] seqBegin _struct_ref_seq.db_align_beg DBREF[61] insBegpdb if present complex transformation _struct_ref_seq.db_align_beg DBREF[63-67] seqEnd _struct_ref_seq.db_align_end DBREF[68] insEndpdb if present complex transformation _struct_ref_seq.db_align_end SEQADV[1-6] SEQADV NA SEQADV[8-11] idCode NA SEQADV[13-15] resName equivalent to _struct_ref_seq_dif.mon_id SEQADV[17] chainID complex transformation _struct_ref.entity_id SEQADV[19-22] seqNum complex transformation _struct_ref_seq_dif.seq_num SEQADV[23] insertCode complex transformation _struct_ref_seq_dif.seq_num SEQADV[25-28] database complex transformation _struct_ref.db_name SEQADV[30-38] dbIdCode complex transformation _struct_ref.db_code SEQADV[40-42] dbRes equivalent to _struct_ref_seq_dif.db_mon_id SEQADV[44-49] dbSeq equivalent to ***proposed*** _struct_ref_seq_dif.pdb2cif_db_seq_num SEQADV[50-70] conflict related to _struct_ref_seq_dif.details SEQRES[1-6] SEQRES NA SEQRES[9-10] serialNum NA SEQRES[12] chainID complex transformation _struct_asym.id used to obtain _entity_poly_seq.entity_id SEQRES[14-17] numRes SEQRES[20-22] resName equivalent to _entity_poly_seq.mon_id SEQRES[24-26] resName equivalent to _entity_poly_seq.mon_id SEQRES[28-30] resName equivalent to _entity_poly_seq.mon_id SEQRES[32-34] resName equivalent to _entity_poly_seq.mon_id SEQRES[36-38] resName equivalent to _entity_poly_seq.mon_id SEQRES[40-42] resName equivalent to _entity_poly_seq.mon_id SEQRES[44-46] resName equivalent to _entity_poly_seq.mon_id SEQRES[48-50] resName equivalent to _entity_poly_seq.mon_id SEQRES[52-54] resName equivalent to _entity_poly_seq.mon_id SEQRES[56-58] resName equivalent to _entity_poly_seq.mon_id SEQRES[60-62] resName equivalent to _entity_poly_seq.mon_id SEQRES[64-66] resName equivalent to _entity_poly_seq.mon_id SEQRES[68-70] resName equivalent to _entity_poly_seq.mon_id FTNOTE[1-6] FTNOTE NA FTNOTE[8-10] ftNoteNum (only in entries prior to 3/96) equivalent to _atom_sites_footnote.id FTNOTE[12-70] footNote equivalent to _atom_sites_footnote.text HET[1-6] HET HET[8-10] hetID equivalent to _chem_comp.id HET[13] ChainID HET[14-17] seqNum HET[18] insertCode HET[21-25] numAtoms complex transformation _chem_comp.number_atoms_all or _chem_comp.number_atoms_nh HET[31-70] Text equivalent to _chem_comp.model_details HETNAM[1-6] HETNAM HETNAM[9-10] contin. HETNAM[12-14] hetID equivalent to _chem_comp.id HETNAM[16-70] name equivalent to _chem_comp.name _entity_name_com.name HETSYN[1-6] HETSYN HETSYN[9-10] contin. HETSYN[12-14] hetID equivalent to _chem_comp.id HETSYN[16-70] name equivalent to _chem_comp.name _entity_name_com.name FORMUL[1-6] FORMUL NA FORMUL[9-10] Component number FORMUL[13-15] hetID related to _chem_comp.id FORMUL[18] contin. FORMUL[19] `*' for water FORMUL[20-70] Chemical Formula approximately equivalent to _chem_comp.formula HELIX[1-6] HELIX NA HELIX[8-10] serNum HELIX[12-14] HelixID approximately equivalent to _struct_conf.id HELIX[16-18] initResName related to _struct_conf.beg_label_comp_id HELIX[20] initChainID approximately equivalent to _struct_conf.beg_label_asym_id HELIX[22-25] initSeqNum complex transformation _struct_conf.beg_auth_seq_id HELIX[26] initICode complex transformation _struct_conf.beg_auth_seq_id HELIX[28-30] endResName related to _struct_conf.end_label_comp_id HELIX[32] endChainID approximately equivalent to _struct_conf.end_label_asym_id HELIX[34-37] endSeqNum complex transformation _struct_conf.end_auth_seq_id HELIX[38] endICode complex transformation _struct_conf.end_auth_seq_id HELIX[39-40] class complex transformation _struct_conf.conf_type_id HELIX[41-70] comment related to _struct_conf.details HELIX[72-76] length SHEET[1-6] SHEET NA SHEET[8-10] strand complex transformation _struct_sheet_range.id SHEET[12-14] sheetID complex transformation _struct_sheet.id SHEET[15-16] numStrands SHEET[18-20] initResName complex transformation _struct_sheet_range.beg_label_comp_id SHEET[22] initChainID complex transformation _struct_sheet_range.beg_label_asym_id SHEET[23-26] initSeqNum complex transformation _struct_sheet_range.beg_auth_seq_id SHEET[27] initICode complex transformation _struct_sheet_range.beg_auth_seq_id SHEET[29-31] endResName complex transformation _struct_sheet_range.end_label_comp_id SHEET[33] endChainID complex transformation _struct_sheet_range.end_label_asym_id SHEET[34-37] endSeqNum complex transformation _struct_sheet_range.end_auth_seq_id SHEET[38] endICode complex transformation _struct_sheet_range.end_auth_seq_id SHEET[39-40] sense complex transformation _struct_sheet_order.sense SHEET[42-45] curAtom complex transformation _struct_sheet_hbond. range_2_beg_label_atom_id SHEET[46-48] curResName SHEET[50] curChainId SHEET[51-54] curResSeq complex transformation _struct_sheet_hbond. range_2_beg_auth_seq_id SHEET[55] curICode complex transformation _struct_sheet_hbond. range_2_beg_auth_seq_id SHEET[57-60] prevAtom complex transformation _struct_sheet_hbond. range_1_beg_label_atom_id SHEET[61-63] prevResName SHEET[65] prevChainId SHEET[66-69] prevResSeq complex transformation _struct_sheet_hbond. range_1_beg_auth_seq_id SHEET[70] prevICode complex transformation _struct_sheet_hbond. range_1_beg_auth_seq_id TURN[1-6] TURN NA TURN[8-10] seq TURN[12-14] turnId approximately equivalent to _struct_conf.id TURN[16-18] initResName related to _struct_conf.beg_label_comp_id TURN[20] initChainId approximately equivalent to _struct_conf.beg_label_asym_id TURN[21-24] initSeqNum complex transformation _struct_conf.beg_auth_seq_id TURN[25] initICode complex transformation _struct_conf.beg_auth_seq_id TURN[27-29] endResName related to _struct_conf.end_label_comp_id TURN[31] endChainId approximately equivalent to _struct_conf.end_label_asym_id TURN[32-35] endSeqNum complex transformation _struct_conf.end_auth_seq_id TURN[36] endICode complex transformation _struct_conf.end_auth_seq_id TURN[41-70] comment related to _struct_conf.details SSBOND[1-6] SSBOND NA SSBOND[8-10] seqNum SSBOND[12-14] CYS related to _struct_conn.ptnr1_label_comp_id SSBOND[16] chainID1 approximately equivalent to _struct_conn.ptnr1_label_asym_id SSBOND[18-21] seqNum1 complex transformation _struct_conn.ptnr1_auth_seq_id SSBOND[22] icode1 complex transformation _struct_conn.ptnr1_auth_seq_id SSBOND[26-28] CYS related to _struct_conn.ptnr2_label_comp_id SSBOND[30] chainID2 approximately equivalent to _struct_conn.ptnr2_label_asym_id SSBOND[32-35] seqNum2 complex transformation _struct_conn.ptnr2_auth_seq_id SSBOND[36] icode2 complex transformation _struct_conn.ptnr2_auth_seq_id SSBOND[41-70] ssbond February 1992 PDB format related to _struct_conn.details SSBOND[60-65] symop February 1996 PDB format related to _struct_conn.ptnr1_symmetry SSBOND[67-72] symop February 1996 PDB format related to _struct_conn.ptnr2_symmetry LINK[1-6] LINK NA LINK[8-11] modelno related to ***PROPOSED*** _struct_conn.pdb1cif_ptnr1_label_model_id (NOTE: not in February 1996 PDB Format) LINK[13-16] name related to _struct_conn.ptnr1_label_atom_id LINK[18-20] resName related to _struct_conn.ptnr1_label_comp_id LINK[22] chainID approximately equivalent to _struct_conn.ptnr1_label_asym_id LINK[23-26] resSeq complex transformation _struct_conn.ptnr1_auth_seq_id LINK[27] iCODE complex transformation _struct_conn.ptnr1_auth_seq_id LINK[38-41] modelno related to ***PROPOSED*** _struct_conn.pdb2cif_ptnr2_label_model_id (NOTE: not in February 1996 PDB Format) LINK[43-46] name related to _struct_conn.ptnr2_label_atom_id LINK[48-50] resName related to _struct_conn.ptnr2_label_comp_id LINK[52] chainID approximately equivalent to _struct_conn.ptnr2_label_asym_id LINK[53-56] resSeq complex transformation _struct_conn.ptnr2_auth_seq_id LINK[57] iCode complex transformation _struct_conn.ptnr2_auth_seq_id LINK[60-65] Symop related to _struct_conn.ptnr1_symmetry LINK[62-65] Symop related to _struct_conn.ptnr2_symmetry HYDBND[1-6] HYDBND NA HYDBND[13-16] name related to _struct_conn.ptnr1_label_atom_id HYDBND[17] altLoc related to _struct_conn.ptnr1_label_alt_id HYDBND[18-20] resName related to _struct_conn.ptnr1_label_comp_id HYDBND[22] Chain approximately equivalent to _struct_conn.ptnr1_label_asym_id HYDBND[23-27] resSeq complex transformation _struct_conn.ptnr1_auth_seq_id HYDBND[28] ICode complex transformation _struct_conn.ptnr1_auth_seq_id HYDBND[30-33] name HYDBND[34] altLoc HYDBND[36] Chain HYDBND[37-41] resSeq HYDBND[42] iCode HYDBND[44-47] name related to _struct_conn.ptnr2_label_atom_id HYDBND[48] altLoc related to _struct_conn.ptnr2_label_alt_id HYDBND[49-51] resName related to _struct_conn.ptnr2_label_comp_id HYDBND[53] chainID approximately equivalent to _struct_conn.ptnr2_label_asym_id HYDBND[54-58] resSeq complex transformation _struct_conn.ptnr2_auth_seq_id HYDBND[59] iCode complex transformation _struct_conn.ptnr2_auth_seq_id HYDBND[60-65] Symop related to _struct_conn.ptnr1_symmetry HYDBND[62-65] Symop related to _struct_conn.ptnr2_symmetry SLTBRG[1-6] SLTBRG NA SLTBRG[13-16] atom related to _struct_conn.ptnr1_label_atom_id SLTBRG[17] altLoc related to _struct_conn.ptnr1_label_alt_id SLTBRG[18-20] resName related to _struct_conn.ptnr1_label_comp_id SLTBRG[22] chainID approximately equivalent to _struct_conn.ptnr1_label_asym_id SLTBRG[23-26] resSeq complex transformation _struct_conn.ptnr1_auth_seq_id SLTBRG[27] iCode complex transformation _struct_conn.ptnr1_auth_seq_id SLTBRG[43-46] atom related to _struct_conn.ptnr2_label_atom_id SLTBRG[47] altLoc related to _struct_conn.ptnr2_label_alt_id SLTBRG[48-50] resName related to _struct_conn.ptnr2_label_comp_id SLTBRG[52] chainID approximately equivalent to _struct_conn.ptnr2_label_asym_id SLTBRG[53-56] resSeq complex transformation _struct_conn.ptnr2_auth_seq_id SLTBRG[57] iCode complex transformation _struct_conn.ptnr2_auth_seq_id SLTBRG[60-65] Symop related to _struct_conn.ptnr1_symmetry SLTBRG[62-65] Symop related to _struct_conn.ptnr2_symmetry SITE[1-6] SITE NA SITE[8-10] seqNum SITE[12-14] siteID _struct_site_gen.site_id SITE[16-17] numRes SITE[19-21] resName1 equivalent to _struct_site_gen.label_comp_id SITE[23] chainID1 approximately equivalent to _struct_site_gen.label_asym_id SITE[24-27] seq1 complex transformation _struct_site_gen.auth_seq_id SITE[28] iCode1 complex transformation _struct_site_gen.auth_seq_id SITE[30-32] resName2 equivalent to _struct_site_gen.label_comp_id SITE[34] chainID2 approximately equivalent to _struct_site_gen.label_asym_id SITE[35-38] seq2 complex transformation _struct_site_gen.auth_seq_id SITE[39] iCode2 complex transformation _struct_site_gen.auth_seq_id SITE[41-43] resName3 equivalent to _struct_site_gen.label_comp_id SITE[45] chainID3 approximately equivalent to _struct_site_gen.label_asym_id SITE[46-49] seq3 complex transformation _struct_site_gen.auth_seq_id SITE[50] iCode3 complex transformation _struct_site_gen.auth_seq_id SITE[52-54] resName4 equivalent to _struct_site_gen.label_comp_id SITE[56] chainID4 approximately equivalent to _struct_site_gen.label_asym_id SITE[57-60] seq4 complex transformation _struct_site_gen.auth_seq_id SITE[61] iCode4 complex transformation _struct_site_gen.auth_seq_id CRYST1[1-6] CRYST1 NA CRYST1[7-15] a equivalent to _cell.length_a CRYST1[16-24] b equivalent to _cell.length_b CRYST1[25-33] c equivalent to _cell.length_c CRYST1[34-40] alpha equivalent to _cell.angle_alpha CRYST1[41-47] beta equivalent to _cell.angle_beta CRYST1[48-54] gamma equivalent to _cell.angle_gamma CRYST1[56-66] sGroup equivalent to _symmetry.space_group_name_H-M CRYST1[67-70] z equivalent to _cell.Z_PDB ORIGXn[1-6] ORIGXn NA ORIGXn[11-20] o[n][1] equivalent to _database_pdb_matrix.origx[n][1] ORIGXn[21-30] o[n][2] equivalent to _database_pdb_matrix.origx[n][2] ORIGXn[31-40] o[n][3] equivalent to _database_pdb_matrix.origx[n][2] ORIGXn[46-55] t[n] equivalent to _database_pdb_matrix.origx_vector[n] SCALE[1-6] SCALE NA SCALE[11-20] s[n][1] equivalent to _atom_sites.fract_transf_matrix[n][1] SCALE[21-30] s[n][2] equivalent to _atom_sites.fract_transf_matrix[n][2] SCALE[31-40] s[n][3] equivalent to _atom_sites.fract_transf_matrix[n][3] SCALE[46-55] u[n] equivalent to _atom_sites.fract_transf_vector[n] MTRIXn[1-6] MTRIXn NA MTRIXn[8-10] serial equivalent to _struct_ncs_oper.id MTRIXn[11-20] m[n][1] equivalent to _struct_ncs_oper.matrix[n][1] MTRIXn[21-30] m[n][2] equivalent to _struct_ncs_oper.matrix[n][2] MTRIXn[31-40] m[n][3] equivalent to _struct_ncs_oper.matrix[n][3] MTRIXn[46-55] v[n] equivalent to _struct_ncs_oper.vector[n] MTRIXn[60] iGiven related to _struct_ncs_oper.code TVECT[1-6] TVECT NA TVECT[8-10] serial equivalent to _database_pdb_tvect.id TVECT[11-20] t[1] equivalent to _database_pdb_tvect.vector[1] TVECT[21-30] t[2] equivalent to _database_pdb_tvect.vector[2] TVECT[31-40] t[3] equivalent to _database_pdb_tvect.vector[3] TVECT[41-70] text equivalent to _database_pdb_tvect.details MODEL[1-5] MODEL NA MODEL[11-14] serial equivalent to ***proposed*** _atom_site.pdb2cif_label_model_id ATOM[1-6] ATOM equivalent to _atom_site.group_PDB ATOM[7-11] serial related to _atom_site.id (non-NMR entries) _atom_site.id (NMR before 2/99) _atom_site.pdb2cif_auth_id_in_model (NMR since 2/99) ATOM[13-16] name related to _atom_site.label_atom_id ATOM[17] altLoc related to _atom_site.label_alt_id ATOM[18-20] resName related to _atom_site.label_comp_id ATOM[22] chainID approximately equivalent to _atom_site.label_asym_id ATOM[23-26] resSeq complex transformation _atom_site.auth_seq_id ATOM[27] iCode complex transformation _atom_site.auth_seq_id ATOM[31-38] x related to _atom_site.cartn_x ATOM[39-46] y related to _atom_site.cartn_y ATOM[47-54] z related to _atom_site.cartn_z ATOM[55-60] occupancy related to _atom_site.occupancy ATOM[61-66] tempFactor related to _atom_site.B_iso_or_equiv ATOM[68-70] ftNote (in entries prior to ref 7., only) related to _atom_site.footnote_id ATOM[73-76] segID ATOM[77-78] element related to _atom_site.type_symbol ATOM[79-80] charge related to _atom_type.oxidation_number SIGATM[1-6] SIGATM NA SIGATM[7-11] serial related to _atom_site.id (non-NMR entries) _atom_site.id (NMR before 2/99) _atom_site.pdb2cif_auth_id_in_model (NMR since 2/99) SIGATM[13-16] name related to _atom_site.label_atom_id SIGATM[17] altLoc related to _atom_site.label_alt_id SIGATM[18-20] resName related to _atom_site.label_comp_id SIGATM[22] chainID approximately equivalent to _atom_site.label_asym_id SIGATM[23-26] resSeq complex transformation _atom_site.auth_seq_id SIGATM[27] iCode complex transformation _atom_site.auth_seq_id SIGATM[31-38] sigX related to _atom_site.cartn_x_esd SIGATM[39-46] sigY related to _atom_site.cartn_y_esd SIGATM[47-54] sigZ related to _atom_site.cartn_z_esd SIGATM[55-60] sigOcc related to _atom_site.occupancy_esd SIGATM[61-66] sigTemp related to _atom_site.B_iso_or_equiv_esd SIGATM[68-70] ftNote related to _atom_site.footnote_id SIGATM[73-76] segID SIGATM[77-78] element related to _atom_site.type_symbol SIGATM[79-80] charge ANISOU[1-6] ANISOU NA ANISOU[7-11] serial related to _atom_site.id (non-NMR entries) _atom_site.id (NMR before 2/99) _atom_site.pdb2cif_auth_id_in_model (NMR since 2/99) ANISOU[13-16] name related to _atom_site.label_atom_id ANISOU[17] altLoc related to _atom_site.label_alt_id ANISOU[18-20] resName related to _atom_site.label_comp_id ANISOU[22] chainID approximately equivalent to _atom_site.label_asym_id ANISOU[23-26] resSeq complex transformation _atom_site.auth_seq_id ANISOU[27] iCode complex transformation _atom_site.auth_seq_id ANISOU[29-35] u[0][0] complex transformation _atom_site.aniso_U[1][1] ANISOU[36-42] u[1][1] complex transformation _atom_site.aniso_U[2][2] ANISOU[43-49] u[2][2] complex transformation _atom_site.aniso_U[3][3] ANISOU[50-56] u[0][1] complex transformation _atom_site.aniso_U[1][2] ANISOU[57-63] u[0][2] complex transformation _atom_site.aniso_U[1][3] ANISOU[64-70] u[1][2] complex transformation _atom_site.aniso_U[2][3] SIGUIJ[1-6] SIGUIJ NA SIGUIJ[7-11] serial related to _atom_site.id (non-NMR entries) _atom_site.id (NMR before 2/99) _atom_site.pdb2cif_auth_id_in_model (NMR since 2/99) SIGUIJ[13-16] name related to _atom_site.label_atom_id SIGUIJ[17] altLoc related to _atom_site.label_alt_id SIGUIJ[18-20] resName related to _atom_site.label_comp_id SIGUIJ[22] chainID approximately equivalent to _atom_site.label_asym_id SIGUIJ[23-26] resSeq complex transformation _atom_site.auth_seq_id SIGUIJ[27] iCode complex transformation _atom_site.auth_seq_id SIGUIJ[29-35] sig[1][1] complex transformation _atom_site.aniso_U[1][1]_esd SIGUIJ[36-42] sig[2][2] complex transformation _atom_site.aniso_U[2][2]_esd SIGUIJ[43-49] sig[3][3] complex transformation _atom_site.aniso_U[3][3]_esd SIGUIJ[50-56] sig[1][2] complex transformation _atom_site.aniso_U[1][2]_esd SIGUIJ[57-63] sig[1][3] complex transformation _atom_site.aniso_U[1][3]_esd SIGUIJ[64-70] sig[2][3] complex transformation _atom_site.aniso_U[2][3]_esd TER[1-6] TER NA TER[7-11] serial TER[18-20] resName TER[22] chainID TER[23-26] resSeq TER[27] iCode HETATM[1-6] HETATM equivalent to _atom_site.group_PDB HETATM[7-11] serial related to _atom_site.id (non-NMR entries) _atom_site.id (NMR before 2/99) _atom_site.pdb2cif_auth_id_in_model (NMR since 2/99) HETATM[13-16] name related to _atom_site.label_atom_id HETATM[17] altLoc related to _atom_site.label_alt_id HETATM[18-20] resName related to _atom_site.label_comp_id HETATM[22] chainID approximately equivalent to _atom_site.label_asym_id HETATM[23-26] resSeq complex transformation _atom_site.auth_seq_id HETATM[27] iCode complex transformation _atom_site.auth_seq_id HETATM[31-38] x related to _atom_site.cartn_x HETATM[39-46] y related to _atom_site.cartn_y HETATM[47-54] z related to _atom_site.cartn_z HETATM[55-60] occupancy related to _atom_site.occupancy HETATM[61-66] tempFactor related to _atom_site.B_iso_or_equiv HETATM[68-70] ftNote related to _atom_site.footnote_id HETATM[73-76] segID HETATM[77-78] element related to _atom_site.type_symbol HETATM[79-80] charge CONECT[1-6] CONECT NA CONECT[7-11] serial complex transformation _struct_conn.ptrn1... CONECT[12-16] serial complex transformation _struct_conn.ptnr2... CONECT[17-21] serial complex transformation _struct_conn.ptnr2... CONECT[22-26] serial complex transformation _struct_conn.ptnr2... CONECT[27-31] serial complex transformation _struct_conn.ptnr2... CONECT[32-36] serial complex transformation _struct_conn.ptnr2.. CONECT[37-41] serial complex transformation _struct_conn.ptnr2.. CONECT[42-46] serial complex transformation _struct_conn.ptnr2.. CONECT[47-51] serial complex transformation _struct_conn.ptnr2.. CONECT[52-56] serial complex transformation _struct_conn.ptnr2.. CONECT[57-61] serial complex transformation _struct_conn.ptnr2.. CISPEP[1-6] CISPEP NA CISPEP[8-10] serNum NA CISPEP[12-14] pep1 CISPEP[16] chainID1 CISPEP[18-21] seqNum1 CISPEP[22] icode1 CISPEP[26-28] pep2 related to _struct_mon_prot.label_comp_id and _struct_mon_prot_cis.label_comp_id CISPEP[30] chainID2 approximately equivalent to _struct_mon_prot.label_asym_id and _struct_mon_prot_cis.label_asym_id CISPEP[32-35] seqNum2 complex transformation _struct_mon_prot.auth_seq_id and _struct_mon_prot_cis.auth_seq_id CISPEP[36] icode2 complex transformation _struct_mon_prot.auth_seq_id and _struct_mon_prot_cis.auth_seq_id CISPEP[44-46] modnum eqivalent to ***PROPOSED*** _struct_mon_prot.pdb2cif_label_model_id and _struct_mon_prot_cis.pdb2cif_label_model_id CISPEP[54-59] measure equivalent to _struct_mon_prot.omega MASTER[1-6] MASTER MASTER[11-15] numRemark MASTER[16-20] numFtnote MASTER[21-25] numHet MASTER[26-30] numHelix MASTER[31-35] numSheet MASTER[36-40] numTurn MASTER[41-45] numSite MASTER[46-50] numXform MASTER[51-55] numCoord MASTER[56-60] numTer MASTER[61-65] numConect MASTER[66-70] numSeq END[1-6] END