Rotem,
Try starting with the script below. It will produce output like:
PRO A 1 Chi-1: 20.6
GLN A 2 Chi-1: -178.8
LEU A 5 Chi-1: -64.6
TRP A 6 Chi-1: -55.6
GLN A 7 Chi-1: -59.6
ARG A 8 Chi-1: -83.1
PRO A 9 Chi-1: 34.9
LEU A 10 Chi-1: -53.5
...
Cheers,
Warren
---
load $TUT/1hpv.pdb
select chi1, polymer & (br. */N) & (br. */CA) & (br. */CB) & (br. */CG)
N = cmd.index("chi1 & */N ")
CA = cmd.index("chi1 & */CA")
CB = cmd.index("chi1 & */CB")
CG = cmd.index("chi1 & */CG")
LABEL = []
iterate chi1 & */CA, LABEL.append(resn+" "+chain+" "+resi)
I = range(len(LABEL))
CHI1 = [0] * len(I)
for i in I: CHI1[i] = cmd.get_dihedral(N[i],CA[i],CB[i],CG[i])
for i in I: print "%-10s Chi-1: %6.1f" % (LABEL[i],CHI1[i])
________________________________________
From: Rotem Sertchook [mailto:rotem.sertch...@weizmann.ac.il]
Sent: Tuesday, March 24, 2009 12:11 AM
To: pymol-users@lists.sourceforge.net
Subject: [PyMOL] (no subject)
Hi,
I'm looking for a way to calculate set of torsion angels from selected residues
(for example Chi1 dihedral of all His residues). Is it possible to write PyMOL
script for such task ? Any hints to write such script will be appreciated!
Thank you
Rotem
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Rotem Sertchook, Ph.D.
Bioinformatics Unit, Biological Services
Weizmann Institute of Science,
Rehovot 76100, Israel.
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