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

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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