PDBScan failure: "Multiple chains (XXX) assigned within residue XXX": Case 1

[madscatt]

904 PDB files fail with this error (case 1):

Exception: Multiple chains (XXX) assigned within residue XXX

with this error

File "/share/apps/local/anacondaz/lib/python2.7/site-packages/sassie/build/pdbscan/pdbscan/scanner.py", 

line 315, in correct_resid_subdivision
    subdiv_type, subdiv_list, resid))

An example PDB is 286.pdb

This is probably due to a lack of TER statements to parse where a chain ends for HETATM records as this snippet shows:

HETATM 3195  O4  PO4 A1131     -15.195  11.885 -21.790  1.00 13.99           O  
ANISOU 3195  O4  PO4 A1131     1922   1567   1825     99    207     40       O  
HETATM 3196  P   PO4 B1131     -39.030  41.889 -43.444  1.00 11.78           P  
ANISOU 3196  P   PO4 B1131     1618   1107   1751    279     40   -153       P  

The thought is that if this is flagged as a WARNING rather than an exception that the remainder of PDBRx will correct this problem.

[madscatt]

Okay, changed the exception to a logger.warning and PDBScan finishes. Next step is to run this using PDBRx with all 904 files and see what happens.