[phenixbb] Multiple conformations of disulfide
merski at blur.compbio.ucsf.edu
Tue Sep 13 12:20:12 PDT 2011
I am trying to refine a surface cys that is alkylated by
beta-mercaptoethanol (BME). The BME appears to have two poses and I am
having trouble with getting phenix to understand the restraints. When I
give the BME two conformations I get the error:
Sorry: No atom selected: "chain A and resname ABME and resid 165 and name
My link_params file looks like this:
drgA_selection1 = chain A and resname ABME and resid 165 and name S2
action = *add
atom_selection_1 = $drgA_selection1
atom_selection_2 = $cys215_selection
distance_ideal = 2.05
sigma = 0.02
slack = None
Not calling it ABME of course results in a non-unique atom error.
Thanks for your help.
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