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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.
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.
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):
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