[phenixbb] phenix.refine and torsion-angle ncs

Jeff Headd jjheadd at lbl.gov
Thu Jun 21 07:57:36 PDT 2012

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.


On Thu, Jun 21, 2012 at 7:54 AM, Nathaniel Echols <nechols at lbl.gov> wrote:

> On Thu, Jun 21, 2012 at 7:49 AM, Jeff Headd <jjheadd at lbl.gov> 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
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