Hi Matthew, residue name is supposed to be 3-characters long. I guess "A" in ABME is the altloc id, in which case the correct atom selection string is: "chain A and resname BME and resid 165 and name S2 and altloc A" Let me know if you need any help with this or have questions. Pavel On 9/13/11 12:20 PM, Matthew Merski wrote:
Hello,
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 S2"
My link_params file looks like this:
refinement.geometry_restraints.edits { drgA_selection1 = chain A and resname ABME and resid 165 and name S2
bond { 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.
Matthew Merski UCSF Shoichet Group
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