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Hello Valerie-- My apologies for the sluggish response. > Thanks for the help and clarifying the use of fixGeom. It looks like > using addAtoms2.py worked only when I converted the downloaded pdb > (X-ray structure) into a pdb in which the HETATOMS and water were > removed and selenomet was changed to MET. I used both pdbs and the > only correct output pdb was the one in which the converted pdb was > used. > HETATOM records should be ignored, and strange residue names should not matter in that script, unless you added them to the sequence passed to seqToPSF. If you found different behavior, I would be quite grateful if you would send me your input so I might fix things up. thanks-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJzLXSPK2zrJwS/lYRAoG4AKCHPfQH+BaSPz78pIWjZmKFI5/roACffRBm a9b+PiqcYRblKVvsL9tsm1I= =gWpZ -----END PGP SIGNATURE-----
