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Hello Marco-- > > xplor-nih adds these lines in my pdb file after the simulated annealing. > > ATOM 121 X ANI 500 -0.514 -1.098 -0.555 1.00 1.00 AXIS > ATOM 122 Y ANI 500 -0.252 -2.006 0.496 1.00 1.00 AXIS > ATOM 123 Z ANI 500 0.594 -0.890 0.299 1.00 1.00 AXIS > ATOM 124 OO ANI 500 0.274 -1.645 -0.274 1.00 1.00 AXIS > ATOM 125 OO2 ANI 500 0.274 -1.645 -0.274 1.00 1.00 AXIS > ATOM 126 PA1 ANI 500 -0.023 -0.992 -0.970 1.00 1.00 AXIS > ATOM 127 PA2 ANI 500 -0.544 -1.183 -0.616 1.00 1.00 AXIS > > I have no clue why xplor is doing this. My annealing script ist based on > xplor-nih/eginput/gb1_rdc/anneal.py. > these correspond to pseudoatoms used to describe the RDC alignment tensor. They can normally be ignored. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFGuyt0PK2zrJwS/lYRAiJuAKCDeDOSfc5fTTGYmFizB2MGYB7cCQCff8Hj hKdWxYljnUeiwfthem+0fo4= =6jWh -----END PGP SIGNATURE-----
