[phenixbb] occupancy refinement question

Paul Adams PDAdams at lbl.gov
Mon Aug 27 13:54:00 PDT 2007


is it possible that the A and B in the residue name are the alternate conformation ids?  If so your selection should use the DRG resname and the altloc to select the appropriate residues.

Paul Adams
Lawrence Berkeley Laboratory
-----Original Message-----
From: John Bruning <jbruning at gmail.com>
Date: Monday, Aug 27, 2007 1:38 pm
Subject: [phenixbb] occupancy refinement question
To: phenixbb at phenix-online.orgReply-to: PHENIX user mailing list <phenixbb at phenix-online.org>

>I have a ligand with dual conformations.  I want to do group occupancy refinement on the conformers (each conformer is one group).  I keep
>having trouble.  The ligand is one chain named chain E and conformer 1 has residue name ADRG and conformer 2 has residue name BDRG.  This is what I suppose my .def file should have in it:
>occupancies {
>      individual = None
>      group = "chain E and resname ADRG"
>      group = "chain E and resname BDRG"
>      one_occupancy_group_per_residue = True
>    }
>When I run this it tells me I have an ambiguous selection.
>Any ideas why this isn't working and how I can change my .def file to make it work?
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>phenixbb at phenix-online.org

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