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Hi-- > > I tried marvin of xplor-nih for my protein. It produce a good average > structure after the third pass. However, when I use the generated > xplor restraints by generic anneal protocol(anneal.inp), I can not get > a correct structure. So two questions: > > 1. How to select the structures after the third pass? I found the > structures with lowest energy do not get the correct structure > but the average structure is good. > > 2. Are the final generated restraints(likelihood>0.9) sufficient to get > the correct folded structure? or how to get it? > > Xplor-NIH version I used is 2.11.0 > there's a bug in 2.11.0 (and probably 2.10) in which one of the filters doesn't work -thus allowing in too much junk from the noe spectrum. We expect that this will address the problems you've experienced. We should have an update out in the next week. sorry about this-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFCz+riPK2zrJwS/lYRAgpCAJ9rg0TuQQWuRHm0qXWEjobACN6YiACeP7+l KlU37wENtvgCDMUPg+GhlfE= =KRUB -----END PGP SIGNATURE-----
