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Hello James-- > > I'm adding a half a dozen NAG residues to O linked Threonines in my protein. > As the standard NAG.py script seemed to crumple the sugar during the > minimization - I've started from scratch and gone back to old xplor to > generate my PSFs. which python script did you run? which version of Xplor-NIH? The distributed version of nag.top contains a patch to link NAG to asparagine. The script eginput/PSFgeneration/testNAG.py seems to work ok. > > Things are going ok but I was wondering about syntax. > in the defining angles (and in impropers) in the NAG to ASN residue > > ADD ANGLe +ND2 -C1 -C2 This looks like it's from the B1N patch for asparagine- I don't think I have a patch for threonine. which patch are you using? thanks-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJ5gYePK2zrJwS/lYRAt4mAJwLO3pWn2l6QVN8m2A56VPxd40+RgCffuK4 x28D4KYzgD8GZOrqVKPVPb8= =f/G9 -----END PGP SIGNATURE-----
