Hi Charles, A graduate student in our department is working on a structure refinement of a small protein (49 residues). Her protein contains a Zn atom which forms a cluster with four cysteine sulphurs. She is refining it with NH and CaHa RDC couplings only. She told me that the energies were high and she could not get rid of the Dihedral and HNHA Coupling violations completely. When I examined her Xplor log file I could see many angle and improper violations. I guess the problem could be from the way the psf file was generated - but, I am not sure. I'm wondering whether you can figure out what the problem is. I can upload the files if you give me the directions. Since the tar file of that directory is huge (> 50 MB), I can't attach it with this mail.
Thanks. Ilango. ================================================= Udayar Ilangovan Assistant Professor/Research Department of Biochemistry, MSC 7760 The University of Texas Health Science Center at San Antonio 7703 Floyd Curl Dr. San Antonio, TX 78229-3900 Tel: (210)-567-8706 Fax: (210)-567-8778 =================================================
