On Oct 23, 2005, at 11:15 , Richelle Jean wrote:
Hello,
The notation 1Hxx is unfortunately standard in all the PDB files
reporting the coordinates of Hydrogens and it corresponds to Hxx1
in standard IUPAC notation. It comes from the fact that initially
in the PDB format 3 char slots were reserved for the atom names :
it was enough for the X-Ray diffraction models, the methodology
does not allow to determine the position of Hydrogens.
But when the structures with Hydrogens come out, there was no place
for 4 chars atom names. The solution that have been adopted : place
the forth character before the first ! A very "interesting"
solution for all the designers of PDB parsers !
hi Jean,
are these 'solutions' documented somewhere that could be used as a
reference?
regards,
tim
--
Timothy Driscoll
molvisions - see. grasp. learn.
<http://www.molvisions.com/>
earth:usa:virginia:blacksburg
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