[MMTK] Rotating parts of the side-chain of a residue

Urban Hafner ujh at gmx.com
Wed Jan 21 11:27:38 CET 2004


Hej everybody,
I'm using MMTK to implement a side-chain prediction program a la SCWRL. 
At
the moment I'm trying to find out what is the easiest way to change the
side-chain of a residue to have specific chi1 - chi4 angles. My idea was
to just use rotateAroundAxis(self,point1,point2,angle) to change the
existing angles (as I'm starting with a protein from a PDB file). But 
I'm
not sure what rotateAroundAxis does. Does it rotate the whole protein
(which would be useless for my purpose) or is it possible to take part
of the protein and it just rotates that part (which would mean I could
get the new chi1 angle by just taking the side-chain part of the residue
and rotate that, for the other chi angles it would be a bit more 
difficult
but it could work I think)?

Or am I just heading for the wrong direction and there is some other 
easy
way to change to side-chain (mind you, I'm just a student)?

Urban




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