Subject: Fw: [nmr_sparky] Backbone conformation of structures generated
From: Mandar T. Naik
Date: Nov 24 4:11 PM
Next: 316
Hi Betty,
You do have H-bond constrains included in your calculation, right? Any vdw
violations reported on those? And if you use TALOS predictions besides J derived
dihedrals, are all those marked Good? Please check your violations and either
# those or their causes. I think eventually you might perform water refinement
on your ensemble, which will take out some imperfections. Also run procheck_nmr
and see what it has to say.
regards
-mandar