[phenixbb] Multiple conformations of disulfide

[Pavel Afonine]

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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