Dear Henry, you can find the answer here https://www.phenix-online.org/newsletter/CCN_2015_07.pdf#page=12 example 5. Unfortunately 1EJG does not open in coot, because of a coordinate read error ERROR 42 READ: Duplicate sequence number and insertion code. LINE #875 ATOM 414 CA BSER A 22 6.034 13.399 -2.687 0.21 1.55 However pymol works. The example is crambin Here is pasted and changed a bit one sentence from the newsletter: If residuenumber and chain ids are identical,while altloc are different, as well as residue names are allowed to be different. So you have to remove 27 AChar iCode Code for insertion of residues. this should work ATOM 6500 CA ACYS B 101 ATOM 6490 CA BXXX B 101 Phenix will handle this then automatically. Best regards, Georg. On 10/15/2016 11:15 PM, van den Bedem, Henry wrote:
Hi:
I’m refining a site where there’s two compounds, each at partial occupancy. I modeled that using alt codes and insertion codes combined, like this
ATOM 6500 CA ACYS B 101B
ATOM 6490 CA BXXX B 101A
How can I constrain the occupancies so that they sum to unity? I tried several option, but the distinct insertions seem to refine independently. Sorry if a similar question has been posted before, but I could not find a solution searching phenixbb.
Thanks!
Henry
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