Alternate conformations in CNS refinement

Chris Colbert colbc at wladziu.bio.purdue.edu
Fri Nov 6 11:23:06 EST 1998


Hi Refinement Gurus,

I have a model currently being refined at 1.6A resolution and
I have 10 residues that have two noticeable conformations in
the 2fo-fc maps.  I followed each up with the alternate build
and looked at the fo-fc maps and the Pos. and Neg. difference 
peaks shifted to the opposite arrangement so I am sure these 
are real.  However, I cannot figure out how to use the alternate.inp
file properly to get these multiple conformations into .pdb and .psf
files for use in refinement.  I already have a good idea about the
alternate conformations and have constructed .pdb files that include
the atom positions and estimates of occupancy.  How do I get this
into CNS?

Thanks for your help,

Chris

***********************************************************
Christopher L. Colbert
Purdue University Macromolecular Crystallography         
Lilly Hall of Life Sciences                         
West Lafayette, IN 47907-1392                       
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