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PROCHECK Operating Manual
Appendix B - Brookhaven PDB file format
The table below shows the Brookhaven file format for the coordinate records
(ie ATOM and HETATM) of your PDB file. Each record holds
the coordinates and other details of a single atom.
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Field | Column | FORTRAN |
No. | range | format | Description
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1. | 1 - 6 | A6 | Record ID (eg ATOM, HETATM)
2. | 7 - 11 | I5 | Atom serial number
- | 12 - 12 | 1X | Blank
3. | 13 - 16 | A4 | Atom name (eg " CA " , " ND1")
4. | 17 - 17 | A1 | Alternative location code (if any)
5. | 18 - 20 | A3 | Standard 3-letter amino acid code for residue
- | 21 - 21 | 1X | Blank
6. | 22 - 22 | A1 | Chain identifier code
7. | 23 - 26 | I4 | Residue sequence number
8. | 27 - 27 | A1 | Insertion code (if any)
- | 28 - 30 | 3X | Blank
9. | 31 - 38 | F8.3 | Atom's x-coordinate
10. | 39 - 46 | F8.3 | Atom's y-coordinate
11. | 47 - 54 | F8.3 | Atom's z-coordinate
12. | 55 - 60 | F6.2 | Occupancy value for atom
13. | 61 - 66 | F6.2 | B-value (thermal factor)
- | 67 - 67 | 1X | Blank
14. | 68 - 70 | I3 | Footnote number
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Example:-
Four sample records are shown below:-
1 2 3 4 5 6
12345678901234567890123456789012345678901234567890123456789012345678
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ATOM 1751 N GLY C 250 32.286 1.882 43.206 1.00 22.00
ATOM 1752 CA GLY C 250 32.365 1.086 41.969 1.00 21.39
ATOM 1753 C GLY C 250 31.538 1.735 40.864 1.00 20.79
ATOM 1754 O GLY C 250 30.621 2.527 41.152 1.00 21.58
NMR Ensembles
For NMR ensembles the coordinates of each model should be preceded
by a MODEL record, and terminated by an ENDMDL record. The
format of the former is ('MODEL',5X,I4), where the I4 holds
the model number. For example:-
MODEL 1
^^^^^^^^^^^^^^
MODELxxxxxIIII
PROCHECK Operating Manual
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