Subject: Re: Fw: [nmr_sparky] Backbone conformation of structures generated
From: Betty Swanson
Date: Nov 28 7:30 AM

Previous: 312

Dear Mandar,
Thanks a lot for all your suggestions. I hadn’t included H-bonds in my calculations. After including it the preliminary structures really look good.
Thanks,
Betty


Mandar T. Naik mandarn@... wrote:
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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