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From: andrea spitaleri (spitaleri.andrea_at_hsr.it)
Date: Thu Mar 23 2006 - 08:53:40 CST
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Hi all,
this is a script that I use for finding aa in contact with my ligand
below a cutoff. It runs fine. However what I get is a list of resid and
resname for each atom in contact with the ligand. In few words I get:
15,gly
15,gly
15,gly
... and so on.
I would like to print out only once 15,gly (only the aa in contact and
not the atoms)
Any trick?
thanks
Regards
andrea
proc findneigh {cutoff} {
set out [open neigh.out w]
set nid [molinfo num]
for {set i 0} {$i < $nid} {incr i} {
puts "Reading molid $i ..."
set clu [expr $i+1]
puts $out "Cluster $clu ..."
set nframes [molinfo $i get numframes]
for {set j 0} {$j < $nframes } {incr j} {
puts "\tReading frame $j ..."
puts $out "Reading frame $j ..."
set t [atomselect $i "(protein within $cutoff of segid B)" frame $j]
foreach resid [$t get resid] resname [$t get resname] {
puts $out $resid,$resname
# puts $resid,$resname
}
}
}
close $out
}
-- ------------------------------- Andrea Spitaleri Dulbecco Telethon Institute c/o DIBIT Scientific Institute Biomolecular NMR, 1B4 Via Olgettina 58 20132 Milano (Italy) -------------------------------
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