[phenixbb] phenix.refine and torsion-angle ncs

Nathaniel Echols nechols at lbl.gov
Thu Jun 21 07:54:16 PDT 2012

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?


More information about the phenixbb mailing list