[Biopython-dev] [Bug 3166] Bio.PDB.DSSP fails to work on PDBs with HETATM

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http://bugzilla.open-bio.org/show_bug.cgi?id=3166





------- Comment #2 from macrozhu+biopy at gmail.com  2011-01-05 13:07 EST -------
Created an attachment (id=1556)
 --> (http://bugzilla.open-bio.org/attachment.cgi?id=1556&action=view)
handle DSSP results on PDBs with HETATM, parse PHI and PSI angles

The current version of DSSP can not handle some PDB files with HETATM in it.
e.g. 3jui. This can be illustrated by the following example:

> python DSSP.py 3jui.pdb
KeyError: (' ', 547, ' ')

In addition, PHI and PSI angles calculated by DSSP are useful in many cases.
Therefore, in this patch I also revised the code so that PHI and PSI angles in
DSSP output files are parsed and assigned to residue feature xtra.


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