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Hi Matthew,<br>
<br>
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:<br>
<br>
"chain A and resname BME and resid 165 and name S2 and altloc A"<br>
<br>
Let me know if you need any help with this or have questions.<br>
<br>
Pavel<br>
<br>
<br>
On 9/13/11 12:20 PM, Matthew Merski wrote:
<blockquote
cite="mid:CAN+fbait+EWSDHq9SY+y-6R5GahvEa7WVCqcomMRS3XMWVUWUA@mail.gmail.com"
type="cite">Hello,<br>
<br>
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:<br>
<br>
Sorry: No atom selected: "chain A and resname ABME and resid 165
and name S2"<br>
<br>
My link_params file looks like this:<br>
<br>
refinement.geometry_restraints.edits {<br>
drgA_selection1 = chain A and resname ABME and resid 165 and
name S2<br>
<br>
bond {<br>
action = *add<br>
atom_selection_1 = $drgA_selection1<br>
atom_selection_2 = $cys215_selection<br>
distance_ideal = 2.05<br>
sigma = 0.02<br>
slack = None<br>
}<br>
<br>
Not calling it ABME of course results in a non-unique atom error.<br>
<br>
Thanks for your help.<br>
<br>
Matthew Merski<br>
UCSF<br>
Shoichet Group<br>
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