Hello, I am solving some NMR structures of cyclic peptides in CYANA. I am trying to use XPLOR-NIH to add water-refinement. I have XPLOR-NIH vs 2.39 and have been trying to use the script in
xplor-nih/2.39/eginput/gb1_rdc/wrefine.py At the moment I think I need to do the following: -> final.pdb -- [final CYANA structure containing 20 models] --> convert all CYSS residues to CYS; rename 'NH2' (C-terminal amidation) from ATOM to HETATM --> convert dihedral angle restraints to XPLOR-NIH format. --> convert final CYANA noesy peak list files (currently in .peaks format) to XPLOR format. Could you advise on how best to convert the dihedral angle restraints and noesy peak lists to the xplor format. Also, can the water refine script handle all 20 structures in the same pdb final, or do I need to separate these? Many thanks in advance, Best wishes, Mark (Bostock) ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
