[phenixbb] MSE gap

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Wed Jan 16 14:33:14 PST 2008

Hi Troy, if the C and N are within 3 A the peptide link should be
added automatically by phenix.refine, and the distance should be
kept close to the ideal distance at all times during the refinement.
If that's not the case, something is not right.
You can check in the .geo file if phenix.refine generated the
peptide link. For example:

bond simple: (4, 8)
  " C   ASP A 443 " segID="A   "
  " N   SER A 444 " segID="A   "
  distance_model: 1.32927
  distance_ideal: 1.329
  weight: 5102.04

If the link is missing because the atoms are too far apart, you
can redefine


or some larger value, although it is probably better to regularize
the model in coot as suggested by Chris. But once the link is there,
it should be stable during refinement. Let us know if that's not the


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