VMD-L Mailing List

From: Manali Joshi (manali_at_adrik.bchs.uh.edu)
Date: Fri Feb 24 2006 - 16:54:12 CST

Hi,

I am trying to find protein residues that contact the substrate.
I use the following:

set sel [atomselect top "(protein within 4 of resid 700 and segname XYZ) and not segname XYZ"]
puts $outfile [$sel get resid]

However since this is an atomselection if there are two atoms of a residue within 4 Angstrom of resid 700 it will print the residue number twice.
610 610

Is there any way i can get this number only once ? Something like a residueselect rather than atomselect ?

Thanks for any help in advance.

-Manali