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Re: [modeller_usage] mutant two ore more residues

On 12/01/2010 05:05 AM, Knut J Bjuland wrote:

I have made some modification to the mutant script at the modeller wiki.
The change may be seen as patch to the original file. I I whised to
change residue 1M and 3P to 1T and E3 in 1B72 is this the way to go. Ca
s.mutant be used to select two residues?

Sure, you can mutate as many residues as you want. You just need to 
think about whether the mutated residues interact with each other at 
all, since you may want to adjust the optimization. For example, your 
current script optimizes the first mutated residue, and then the second 
mutated residue. Instead, you *might* want to optimize both residues 
simultaneously. You could do that by replacing:

optimize(s, sched)
optimize(s1, sched)

with

optimize(s | s1, sched)


(selections are sets, so "s | s1" returns a new selection that is the 
union of the two selections, i.e. it contains atoms that are in s or s1.)

A similar consideration may apply to your energy() calls.

	Ben Webb, Modeller Caretaker
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