[chimera-dev] Moving atoms from HETATM to ATOM entries

[Jean-Didier Maréchal]

Dear all,

I am working with some chemically modified residues. For consistency with
MMTK, I have to move non-natural atoms in the ATOM list of the pdb. I would
like to do that directly from chimera and not editing the pdbfile.

 I thought that I could alter the heteroatom value of chimera's residues to
get there. But whether this is not the right attribute  or I miss
something.

What I do is:
build my system, select the atoms of the non-natural and  natural part of
the residue. Make a new residue and then, having selected it:
atoms=chimera.selection.currentAtoms()
for a in atoms:
     a.residue.isHet=False

This indeed changes the isHet attribute but when saving the pdb, the
residue is in the  HETATM field.

Any pointer?

Best,
JD




****************************
Dr. Jean-Didier Maréchal
Associate Professor
The Computational Biotechnological Chemistry Team
Departament de Química
Universitat Autònoma de Barcelona
Edifici C.n.
08193 Cerdanyola (Barcelona)
Tel: +34.935814936
e-mail: JeanDidier.Marechal at uab.es
www: http://g <http://asklipio.qf.uab.es>ent.uab.cat/jdidier<http://ent.uab.es/jdidier>
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