structure calculation

anon you at somehost.somedomain
Tue May 16 20:48:24 EST 1995


In article 
<Pine.SOL.3.91.950516164851.9538B-100000-100000-100000 at topaz>, 
chan at bioch.ox.ac.uk says...
>
>Hi there,
>
>Can anyone tell me is there a software that can calculate the phi and 
psi 
>angles of each amino acid residue from pdb files. The reason is that I 
>want to know which strach of amino acid is alpha-coil, beta-sheet, turn 
>and random coil _calculated_ from the pdb files. That means, not 
>prediction. I have try to extract the molscript file from rasmol, but 
the 
>result is not very good.
>
>Thanks in advance!
>

Doesn't the PDB file itself contain this information?  At least some
of the entries have records that look like this:

HELIX    1 H1  LEU A   45  ALA A   52  5
HELIX    2 H2  GLU A   55  TYR A   79  1
.
.
.
SHEET    1 SD   4 VAL A  85  ASN A  94  0
SHEET    2 SD   4 ASN A 103  THR A 113 -1
.
.
.
ETC.....

If the PDBs you're interested in don't have these records I'll be happy
to send you a program that will give you the phi-psi angles.  Drop me
a note if you need it.

Jeff Taylor
University of Pennsylvania





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