From longshot@chem.duke.edu Sun Dec 11 18:19:08 1994 Received: from duke.cs.duke.edu for longshot@chem.duke.edu by www.ccl.net (8.6.9/930601.1506) id RAA28045; Sun, 11 Dec 1994 17:55:34 -0500 Received: from london.chem.duke.edu by duke.cs.duke.edu (5.65/3.10G/4.1.3) id AA03396; Sun, 11 Dec 94 17:55:34 -0500 Received: from canada.chem.duke.edu by london.chem.duke.edu (5.64/1.19LP/4.1.1) id AA11630; Sun, 11 Dec 94 17:55:33 -0500 Received: by canada.chem.duke.edu (5.64/2.12L/4.1) id AA00845; Sun, 11 Dec 94 17:55:32 -0500 Date: Sun, 11 Dec 94 17:55:32 -0500 From: longshot@chem.duke.edu (Brad Isbister) Message-Id: <9412112255.AA00845@canada.chem.duke.edu> To: chemistry@ccl.net Subject: Re: PDB Format Konrad Hinsen writes: >where could I find a definition of the PDB format? I'd like to have >a description that is as complete as possible. And of course I would >prefer it in electronic form... The following description is taken from the RasMol manual, written by Roger Sayle(ros@dcs.ed.ac.uk) PDB Format: as Fortran: FORMAT(6A1,I5,1X,A4,A1,A3,1X,A1,I4,A1,3X,3F8.3,2F6.2,1X,I3) Column: Content: 1-6 'ATOM' or 'HETATM' 7-11 Atom serial number (may have gaps) 13-16 Atom name in IUPAC standard format 17 Alternate location indicator(chain) A,B,C,etc. 18-20 Residue name in IUPAC standard format 23-26 Residue sequence number (order as below) 27 Code for insertions of residues (ie 66A & 66B) 31-38 X coordinate 39-46 Y coordinate 47-54 Z coordinate 55-60 Occupancy 61-66 Temperature Factor 68-70 Footnote number Note that this does not include the format of PDB headers which start with a different set of codes in columns 1-6 are allow unlimited(?) text in columns 7-70. Header codes include TITLE, SOURCE, REF1, REF2, SEQ, and others. Download a few PDB files to get a feel for header information. -Brad Isbister ------------------------------------------------------------------------ Brad Isbister Duke University longshot@chem.duke.edu Department of Chemistry Computational/Biophysical chemistry E.J. Toone group