Header of PDB file: Difference between revisions

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[[PDB files]] contain atomic coordinates plus additional annotations in a '''header section'''. The header section is everything before the first record (line) beginning with MODEL or ATOM. Here is an excerpt of the header for [[1ijw]]:
[[PDB files]] contain atomic coordinates plus additional annotations in a '''header section'''. The header section is everything before the first record (line) beginning with MODEL or ATOM or HETATM. Here is an excerpt of the header for [[1ijw]]:


  <pre>HEADER    DNA BINDING PROTEIN/DNA                30-APR-01  1IJW               
  <pre>HEADER    DNA BINDING PROTEIN/DNA                30-APR-01  1IJW               
TITLE    TESTING THE WATER-MEDIATED HIN RECOMBINASE DNA RECOGNITION             
TITLE    TESTING THE WATER-MEDIATED HIN RECOMBINASE DNA RECOGNITION             
TITLE    2 BY SYSTEMATIC MUTATIONS.                                             
TITLE    2 BY SYSTEMATIC MUTATIONS.                                             
COMPND    MOL_ID: 1;                                                             
COMPND    MOL_ID: 1;                                                             
COMPND  2 MOLECULE: 5'-D(*TP*GP*TP*TP*TP*TP*TP*GP*AP*TP*AP*AP*GP*A)-           
COMPND  2 MOLECULE: 5'-D(*TP*GP*TP*TP*TP*TP*TP*GP*AP*TP*AP*AP*GP*A)-           
COMPND  3 3';                                                                   
COMPND  3 3';                                                                   
COMPND  4 CHAIN: A;                                                             
COMPND  4 CHAIN: A;                                                             
COMPND  5 ENGINEERED: YES;                                                     
COMPND  5 ENGINEERED: YES;                                                     
.
.
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.
CRYST1  85.749  81.136  44.596  90.00  90.00  90.00 C 2 2 21      8           
CRYST1  85.749  81.136  44.596  90.00  90.00  90.00 C 2 2 21      8           
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.011662  0.000000  0.000000        0.00000                         
SCALE1      0.011662  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012325  0.000000        0.00000                         
SCALE2      0.000000  0.012325  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.022424        0.00000
SCALE3      0.000000  0.000000  0.022424        0.00000
</pre>
</pre>
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The header section for an X-ray crystallographic model specifies important information including a TITLE, the type and source of the molecule (COMPND, SOURCE), the method of structure determination (EXPDTA), the publication (AUTHOR, JRNL, REMARK 1), experimental details in a series of REMARK records, the biological assembly (REMARK 350), missing residues (REMARK 465), geometry and stereochemistry anomalies (REMARK 500), database links such as the UniProt identifier (DBREF), discrepancies in sequences (SEQADV), sequences of the modeled polymers (SEQRES), names of hetero compounds (HETNAM, HETSYN), secondary structure (HELIX, SHEET), and a description of the crystallographic unit cell (CRYST, ORIGX, SCALE), among other things.
The header section for an X-ray crystallographic model specifies important information including a TITLE, the type and source of the molecule (COMPND, SOURCE), the method of structure determination (EXPDTA), the publication (AUTHOR, JRNL, REMARK 1), experimental details in a series of REMARK records, the biological assembly (REMARK 350), missing residues (REMARK 465), geometry and stereochemistry anomalies (REMARK 500), database links such as the UniProt identifier (DBREF), discrepancies in sequences (SEQADV), sequences of the modeled polymers (SEQRES), names of hetero compounds (HETNAM, HETSYN), secondary structure (HELIX, SHEET), and a description of the crystallographic unit cell (CRYST, ORIGX, SCALE), among other things.


==Example==
==Examples==
Right click these links to open in a new browser tab:
Right click these links to open in a new browser tab:
* [https://www.ebi.ac.uk/pdbe/static/entry/1hxw.header Header section of PDB file 1hxw].
* [https://files.rcsb.org/header/1HXW.pdb Header section of PDB file 1hxw].
* [https://www.ebi.ac.uk/pdbe/entry-files/pdb1hxw.ent Entire PDB file 1hxw]. Following the header section are the ATOM and HETATM records.
* [https://files.rcsb.org/view/1HXW.pdb Entire PDB file 1hxw]. Following the header section are the ATOM and HETATM records.


==Methods for Viewing the Header Section==
==Methods for Viewing the Header Section==
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