[gmx-users] pdb file problem

benrezkallah djamila benrezkallah at gmail.com
Mon Nov 29 15:58:24 CET 2010

Hello Everybody;

I have a problem with The 2PU3 pdb entry (download from www.rcsb.org) ; the
download file gives for certain residues such as residu 25 : SER (and others
in the pdb file), two different positions for  the atoms of the residu.

 ATOM     18  N  ASER A  25
 ATOM     19  N  BSER A  25
 ATOM     20  CA ASER A  25
 ATOM     21  CA BSER A  25

why atoms are twice given, with two different positions?, are there two
possible conformations for the residue?
Please, it will help me much to know what atom to choose for the
corresponding residue
( for exemple CA A SER 25, or CA B SER 25), because I need the right
coordinates for a further study.

 Sincerely yours,
 Djamila Benrezkallah,
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