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Re: [modeller_usage] Different behavior about mislabeled HETATMs since 9v9

On 10/25/11 7:28 PM, Yingjie Lin wrote:

This problem occurs when dealing with a PDB file containing
mislabeled HETATMs (some heteroatoms labeled as ATOM). When MODELLER
reads in such a PDB file with model.read() and then writes in out
with model.write(), 9v7 automatically corrects the labeling, however
9v9 and 9v10 do not.

I wonder whether that's an intended change or a bug.
This is an intended change. MODELLER attempts to leave your PDBs as it finds them. Previous versions did not "correct" the labeling, but rather labeled everything that was not a standard amino acid as HETATM. 

	Ben Webb, Modeller Caretaker
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