mail[bug #20470] The unnumbered spin name 'H' already exists.


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Posted by Edward d Auvergne on February 01, 2013 - 13:01:
Follow-up Comment #1, bug #20470 (project relax):

The problem is the PDB ATOM record "Alternate location indicator".  In the
1OGT PDB entry, there are alternate locations for a few amino acids.  The
internal relax PDB parser cannot currently handle this and it sees two
residues.  For example for residue 40, this causes the @N extraction to create
two nitrogen spin containers for the single residue.  The
sequence.attach_protons user function can then not handle this.

A temporary solution is to use the ScientificPython PDB parser.

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