Re: [phenixbb] phenix.refine and torsion-angle ncs

Yes, that's possible, assuming that one of the sidechains is rotameric and the other isn't. The rotamer will only be changed, though, if it's an improved fit to the map. Jeff On Thu, Jun 21, 2012 at 7:54 AM, Nathaniel Echols wrote:

On Thu, Jun 21, 2012 at 7:49 AM, Jeff Headd wrote:

...

It is not necessary to exclude residues when using the torsion angle NCS restraints, even if they are in different rotamers. The potential used to restrain related torsions automatically shuts off in cases where the related torsions are sufficiently different, such as for different rotameric states.

One possibility here is that the sidechains forming crystal contacts are in non-rotameric conformations - in this case, wouldn't the rotamer correction try to adjust them to agree with other chains?

-Nat _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb