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Name definition of HB1 and HB2

Qu Youxin qyx at IRIS.LSC.PKU.EDU.CN
Mon Mar 4 09:32:29 EST 1996

Dear x-plorers,

I have two questions about NMR structure calculations in XPLOR: 

1. In stereospecific assignments, how does the atom name definition of HB1 and HB2
   in XPLOR match IUPAC-IUB definition of H beta 2 and H beta 3? As the definition
   of atom names HB1 and HB2 is essential to the correct setup of NOE restraints.

2. If the disulfide bonds of a protein have been determined, must the PSF file contain
   the disulfide linkage? Could one exclude the disulfide linkage in the PSF file 
   and use patch DISU topology statements to add S-S bonds instead when necessary for 
   structure calculations? As from my own experience, I found the latter has an
   advantage over the former.

Thanks very much in advance for any of your kind help!


Youxing Qu
National Laboratory of Protein Engineering
and Plant Genetic Engineering
Life Sciences Center
College of Life Sciences
Peking University
Beijing  100871
P. R. China
E-mail:  qyx at IRIS.lsc.pku.edu.cn


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