On 05/12/11 10:48, Dialing Pretty wrote:
After select a rotamer and acception, I find some hydrogens in the
outlier rotamer will be isolated from the rotamer, and the rotamer
will have new hydrogens at its new position.
Well something is going wrong.
At a guess, your model is inconsistent with your dictionary or you are
using an Old Coot.
Is any influence by further refine by phenix?
I suppose that that would correct the hydrogen positions in most cases...
After new rotamer acception, I have did the rotamer auto-fit, I find
there is a trend on that several oxygens can pack together. How to
process this problem?
Flip, rotate and/or refine.
Is any simple method by which I can do the rotamer outlier reduction
by Coot?
The inference of that is that Coot is a complicated and/or difficult
method to do rotamer outlier reduction.
Oh dear :-(
Paul.
