please do
# The following script load a protein,
# alters the OH coordinate of TYR29
# and performs an energy minimization
# on the modified residue.
open from download "1CRN.pdb";
$X = select in 0 num 29;
$A = get coord " OH " of $X;
$T = <0.2,-0.2,0.0>;
$i = 0;
do
{
set coord " OH " of $X to ($A + (float)$i*$T);
redraw;
pause 0.25;
$i++;
} while ($i<10);
$DIST = dist( get coord " OH " of $X,
get coord " CZ " of $X );
print "Distance OH - CZ is " + (string)$DIST;
$E0 = compute in "1crn" energy;
$E1 = minimize $X with 40 cycles;
$DIST = dist( get coord " OH " of $X,
get coord " CZ " of $X );
print "Energy before " + (string)$E0 + " after " + (string)$E1 +
",Distance OH - CZ is now " + (string)$DIST;
thank you
# The following script load a protein,
# alters the OH coordinate of TYR29
# and performs an energy minimization
# on the modified residue.
open from download "1CRN.pdb";
$X = select in 0 num 29;
$A = get coord " OH " of $X;
$T = <0.2,-0.2,0.0>;
$i = 0;
do
{
set coord " OH " of $X to ($A + (float)$i*$T);
redraw;
pause 0.25;
$i++;
} while ($i<10);
$DIST = dist( get coord " OH " of $X,
get coord " CZ " of $X );
print "Distance OH - CZ is " + (string)$DIST;
$E0 = compute in "1crn" energy;
$E1 = minimize $X with 40 cycles;
$DIST = dist( get coord " OH " of $X,
get coord " CZ " of $X );
print "Energy before " + (string)$E0 + " after " + (string)$E1 +
",Distance OH - CZ is now " + (string)$DIST;
thank you