Hi Andrea,
as Huw pointed out there are duplicated sequence numbers which Coot
(mmdb) does not allow. The work around is the command:
python:
allow_duplicate_sequence_numbers()
guile:
(allow-duplicate-sequencenumbers)
and have a look at the FAQ
(https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/docs/coot-faq.html#How-do-I-read-a-coordinates-file-with-duplicate-residue-numbers_003f)
HTH,
Bernhard
On 13/12/2018 09:48, Andrea Thorn wrote:
Thank you for pointing this out. The file came from PDBe - and I have a
few dozens where this happens. So just fixing the CIF file in my
download folder does not help the underlying problem. I basically want
to find out if I did something wrong - or if I need to ask the PDB
people to fix the PDBx/mmCIF files - or if it's Coot doing something it
is not supposed to (bug report)...
Best wishes
Andrea.
On 11/12/2018 17:35, Huw Jenkins wrote:
On 11 Dec 2018, at 15:32, Andrea Thorn <andrea.th...@web.de> wrote:
Can someone point out if the files for these entries are broken
somehow, or if there is a bug in Coot?
5lza for me:
There was an error reading 5lza.cif.
ERROR 42 READ: Duplicate sequence number and insertion code.
CIF ITEM: loop _atom_site.B_iso_or_equiv_esd row 52227 data
[NULL]
There was a coordinates read error
looks like duplicate atom_site.auth_seq_id
Huw
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Dr. Bernhard Lohkamp | Associate Professor/Docent
Div. Molecular Structural Biology
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