The problem is the unrestrained nature of the grouped b-factor refinement itself. Read this thread
http://www.mail-archive.com/[email protected]/msg14133.html In a nutshell, just stick with (properly wighted) individual B-factors. On Fri, 2010-07-16 at 10:57 -0400, hongjunyu wrote: > Hi， > I am using CNS to refine the structure.But when I come to bgroup refinement, > the > produced bgroup.pdb have many residues with very high B factor. I read the > bgroup.inp, and found the item‘B-factor groups'with following description: > {* select atoms in group 1 - protein mainchain example *} > {===>} bg_group_1=((resname ALA or resname ARG or resname ASN or > resname ASP or resname CYS or resname GLN or > resname GLU or resname GLY or resname HIS or > resname ILE or resname LEU or resname LYS or > resname MET or resname MSE or resname PHE or > resname PRO or resname SER or resname THR or > resname TRP or resname TYR or resname VAL or > resname HISH or resname HISU or resname M3L or > resname CPR) and > (name c or name n or name ca or name o or name ot+)); > The atom name description seems different from the corresponding name in the > pdb > (capital and small letter). Is it the problem? Should I update the atom name > description? > > > Hongjun Yu -- Edwin Pozharski, PhD, Assistant Professor University of Maryland, Baltimore ---------------------------------------------- When the Way is forgotten duty and justice appear; Then knowledge and wisdom are born along with hypocrisy. When harmonious relationships dissolve then respect and devotion arise; When a nation falls to chaos then loyalty and patriotism are born. ------------------------------ / Lao Tse /
