[phenixbb] Water/residue alternative conformations

[Roeland Boer]

Dear Pavel,

Thanks for the reply. I got it working, you were probably right that it 
was an oversight.

I have a follow-up question concerning triple conformations: if I have 
sidechain confs A, B and C and a water molecule sitting in the position 
of C, can I phenix that it should have the 1-C occupancy (or 1 minus 
A+B)? I've tried this:

constrained_group {
        selection = (chain A and resseq 595 and altloc A) or (resname 
HOH and resseq 1033)
        selection = (chain A and resseq 595 and altloc B) or (resname 
HOH and resseq 1033)
        selection = (chain A and resseq 595 and altloc C)
}

but it gave me an error (obviously)

Thanks,
Roeland.


Pavel Afonine escribió:
> Hi Roeland,
>
> could you please send the fragment of PDB file that contains residues 
> and waters in question, or just  send the whole PDB? What you are 
> trying to do is definitely possible in phenix.refine so I presume 
> there must be something obvious (oversight somewhere) that makes it 
> not working as expected.
>
> Pavel.
>
>
>
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