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
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