Hi Mengjun,
This is a new feature in relax. Please see the documentation at
http://www.nmr-relax.com/manual/structure_read_pdb.html. You can read
about the PDB alternative location indicator in the relax API
documentation (http://www.nmr-relax.com/api/) where parts of the text
from the PDB standard version 3.1 have been copied. This is in the
generic_fns.structure write_pdb() API base method
(http://www.nmr-relax.com/api/generic_fns.structure.api_base.Base_struct_API-class.html#write_pdb).
In essence, you will need to tell relax which alternate atomic
positions to use, as your file has multiple 3D structures in it!
Regards,
Edward
On 4 February 2013 13:06, anonymous <NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
Follow-up Comment #8, sr #2998 (project relax):
Hi Edward,
I have tried the new relax version 2.2.1 to load the BMRB data again, this
time the relax error come up:
RelaxError: Multiple alternate location indicators are present in the PDB
file, but the desired coordinate set has not been specified.
How to avoid this error?
Thank you.
Regards,
Mengjun
(file #17119, file #17120, file #17121)
_______________________________________________________
Additional Item Attachment:
File name: log0204 Size:12 KB
File name: 1RTE_H_trunc.pdb Size:175 KB
File name: dauvergne_protocol.py Size:11 KB
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Re: [sr #2998] PDB reading bug in relax