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Hello Michael-- > Thanks for your reply to my message. I just wanted to check if there > is a step two for your answer to my first question. I guess it would > be to read in the MTSL coordinates? Could you also point me at the > sections of the manual that explain how to assign semi-random > coordinates and regularize coordinates since I am new to Xplor and > have to learn what is meant by these terms and couldn't see them in > the index. genExtendedStructure is documented here: http://nmr.cit.nih.gov/xplor-nih/doc/current/python/ref/protocol.html > Does regularize mean to combine the good crystal > coordinates with the new MTSL coordinates extracted from the extended > structure? Would the number of the MTSL residue also be taken from the > extended structure containing the MTSL? by regularize I mean to fix up covalent bonds, angles and improper torsions - so that the proper structure can be determined by changing torsion angles only. if you use procol.genExtendedStructure(sel="not known") then coordinates not already read in are assigned random values and then regularized. The MTSL-derivatized residue's number should be the same as the number of the underivatized version. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFDYjy4PK2zrJwS/lYRAgSMAJ0dZVmJGWOJ6YY1/Teq3ORiohi25QCeNGgb nUOz3LyMB1VH0jWy/XsBHBo= =GPjv -----END PGP SIGNATURE-----
