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On a side note, it would be nice to have the restraints for side chain Bs
dependent on location - e.g. surface side chains less restrained than buried.
Does some program already do this and I haven't noticed?
Phoebe
At 03:19 PM 1/10/2007, Mark A. White wrote:
PS. The standard B-factor restraints are too tight, resulting in too
small a B-factor for most sidechains. I recommend increasing the sigma
values, using TLS, or Ian Tickle's variable restraints as implemented in
PMB/CNS (http://xray.utmb.edu/PMB). Also, PHENIX has a different method
of restraining B-factors which may be less prone to over-restraint. Peter
or Paul, do you have any information about this?
---------------------------------------------------------------------------------------------------------------------------
Phoebe A. Rice
Assoc. Prof., Dept. of Biochemistry & Molecular Biology
The University of Chicago
phone 773 834 1723
fax 773 702 0439
http://bmb.bsd.uchicago.edu/index.html
http://www.nasa.gov/mission_pages/cassini/multimedia/pia06064.html
