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open RESTRAINTS, $ARGV[0] or die $!;
@restraints = <RESTRAINTS> ;
#print '@restraints', @restraints,"\n";
#print 'restraints[0]', $restraints[0],"\n";
#print 'restraints[1]', $restraints[1],"\n";
close (RESTRAINTS);
int r;
#for (r = 0; r < 1; r++)
for ($r = 0; $r < scalar(@restraints); $r++)
{
#print "restraints[$r] = $restraints[$r] \n";
int $i ; $i = substr($restraints[$r],0,3);
int $j ; $j = substr($restraints[$r],10,3);
int $dist ; $dist = substr($restraints[$r],20,5);
#print "i = ",$i, " j = ", $j, "\n";
$atomName1 = "*";
$atomName2 = "*";
int $residueNumber1; $residueNumber1 = -1;
int $residueNumber2; $residueNumber2 = -1;
$chain1 = "A";
$chain2 = "A";
open PDB, $ARGV[1] or die $!;
while (<PDB>) {
int $PDBatomNumber; $PDBatomNumber = substr($_,6,5);
#print "PDBatomNumber = $PDBatomNumber\n";
if ($PDBatomNumber == $i) {
$atomName1 = substr($_,12,4);
$residueNumber1 = substr($_,22,4);
$chain1 = substr($_,21,1);
#print '$chain1 ',$chain2,"\n";
}
if ($PDBatomNumber == $j) {
$atomName2 = substr($_,12,4);
$residueNumber2 = substr($_,22,4);
$chain2 = substr($_,21,1);
}
}
print "atomTether $chain1 $residueNumber1 $atomName1 $chain2 $residueNumber2 $atomName2 $dist \n";
}
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