[phenixbb] on residue bond deviation

Jeff Headd jjheadd at lbl.gov
Wed Dec 14 09:58:33 PST 2011

Hi Dialing,

How many sigmas are each of these outliers? Are there any other
problems near these angles, such as a Ramachandran outlier or any
steric clashes? It could be that these prolines are trapped in the
wrong rotamer, but it's hard to say without seeing the model and data.
What is the resolution?


On Tue, Dec 13, 2011 at 4:28 PM, Dialing Pretty <hdc123hdc123 at yahoo.com> wrote:
> Dear All,
> After a key step refinement byPhenix refine, I find there are 2 residues
> (total about 450 residues) with bad angles as analyzed by MolProity
> (deviation ratio 0.46%, goal is 0.1% ), both of the 2 residues are Pro, and
> both of the deviation angles are C-N-CA.
> Will you please give the comment on what do the 2 deviations mentioned above
> mean for my whole protein structure, or should I continue to refine my
> protein structure?
> I am looking forward to getting your reply.
> Dialing
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