[phenixbb] refine occupancies for MET/MSE double conformations

Pavel Afonine PAfonine at lbl.gov
Tue Nov 4 11:15:24 PST 2008


it's not that uncommon. See for example:

Also, you may want to couple partially occupied residue's side chain 
with partially occupied water.


On 11/4/2008 9:36 AM, Ralf W. Grosse-Kunstleve wrote:
> Hi Tassos,
>> However, I want to refine my MET residues in double conformations, one
>> as MET (AMET) and the other one as MSE (BMSE) with each 0.5 occupancy
>> to start with.
> In addition to what Pavel wrote: I just tried out the AMET BMSE mix
> without giving any manual atom selections, and it works fine for me.
> (P.S.: I'm thrilled to see this use of the
> multiple-conformers-with-mixed-residue-names feature,
> since it was a lot of work.)
> Ralf
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