> Currently, i
> work on a complexe proteinic which includes two proteins.
> I calculate distances (in a cut-off of 10 Angström in order
> to obtain atoms
> which are within the interface of both molecules) between
> these proteins. Now, i would like to know what atoms belong
> to my selection and write them
> in a file. Could you help me please ?
iterate selection, python-code
For example:
load $PYMOL_DATA/demo/pept.pdb
output= open("output.txt",'w')
iterate (name ca), output.write("%s %s %s %s\n"%(resn,chain,resi,name))
output.close()
Would create "output.txt" containing:
ASP E 1 CA
CYS E 2 CA
ALA E 3 CA
TRP E 4 CA
HIS E 5 CA
LEU E 6 CA
GLY E 7 CA
GLU E 8 CA
LEU E 9 CA
VAL E 10 CA
TRP E 11 CA
CYS E 12 CA
THR E 13 CA
Notice how you can freely intersperse Python and PyMOL commands in PyMOL
command scripts in order to accomplish tasks such as this.
Cheers,
Warren
--
mailto:[email protected]
Warren L. DeLano, Ph.D.
Principal Scientist
DeLano Scientific LLC
Voice (650)-346-1154
Fax (650)-593-4020
