[phenixbb] Alternate conformation occupancies sum more than 1

Pavel Afonine pafonine at lbl.gov
Thu Nov 15 08:06:33 PST 2012

Hi Mikalai,

this most likely means the alternative conformations were not correctly 
formatted in input PDB file. If you send me the file (or it's portion) 
containing atoms in questions I will provide more specific help. Please 
send files to my email only and not mailing list.


> Hello,
>     I was refining the 1.2 A structure. After refining occupancies 
> there are several residues with alternate conformers for which
> the sum of the occupancies is greater than one. For example:
> GLY A 197 O   Occupancy sums to 1.14
> MET B  17 CB  Occupancy sums to 1.03
> TYR B 142 CD1 Occupancy sums to 1.04
> TYR B 142 CZ  Occupancy sums to 1.01
> GLY B 197 O   Occupancy sums to 1.23
> The density is defined nicely for them, do you know what can be the 
> problem of why the sum could be more than 1?
> Thank you
> Mikalai

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