[Chimera-users] question about using swapaa in Chimera
meng at cgl.ucsf.edu
Wed Nov 22 14:34:51 PST 2006
The swapaa command needs the 3-letter residue name, for example
swapaa pro #0:24
It should be noted, however, that swapaa is a fairly crude way of
looking at mutations. It will not adjust the positions of atoms in
other residues, and the coordinates of the one you just "swapped" are
not necessarily reasonable. Situations where I would use "swapaa"
are when I plan to rotate the sidechain of the new residue myself.
In the future, we plan to have Chimera know about reasonable
conformations of amino acid side chains (rotamers) and possibly try
to use a conformation that does not clash with the other atoms. For
now, you can look at clashes with the Find Contacts/Clashes tool
(under Tools... Structure Analysis).
Apart from Chimera, you might want to take a look at the program
SCWRL. I believe it is free for noncommercial use from the Dunbrack
SCWRL isn't graphical, but you could view the output in Chimera.
On Nov 22, 2006, at 10:57 AM, Ng, David ((NIH/NCI)) [E] wrote:
> I’m currently learning to use Chimera. I wish to look at specific
> amino acid mutations in CDKN2A for effects in conformational
> changes and changes in protein interactions with known partners.
> When I type the command “swapaa P #0:24” in chimera to mutate
> arginine 24 to proline in CDKN2A, I get an error message that says
> “Value error: No connectivity template for residue P”
> Can you help me with this issue? Thanks.
> David Ng, M.D.
> Staff Clinician
> Chimera-users mailing list
> Chimera-users at cgl.ucsf.edu
Elaine C. Meng, Ph.D. meng at cgl.ucsf.edu
UCSF Computer Graphics Lab and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
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