[phenixbb] Fix coordinates of one single residue

Dale Tronrud detBB at daletronrud.com
Thu Oct 27 11:19:23 PDT 2016

   I think it would be better to understand why phenix.refine is pushing
one conformer out of density while leaving the other in. There is likely
some problem with the ideal geometry definition or with your description
of the alternative conformations.  Forcing phenix.refine to accept your
model, as is, prevents it from properly optimizing the side chain.

Dale Tronrud

On 10/27/2016 8:52 AM, ancacarl wrote:
> Hi,
> I'm working on the refinement of a protein mutated with an unnatural
> amino acid that is present as two rotamers. Whenever I do refinements,
> one of the rotamers moves away from the electron density map. I
> therefore would like to
> fix the coordinates for this amino acid only while continuing the
> refinement of the rest of the protein. Is there a way in Phenix to do
> this?  Any advice is welcome.
> Best regards,
> Anna-Carin
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