Dear developers,
using the FormatConverter I imported the pdb file of a disaccharide
into an analysis project. The structure appears correctly in the
graphic display in the Small Compounds list, however in the Atom
Browser -> Atom Table two protons have labels which differ from the
pdb file and the labeling in the Small Compounds tab. These protons
(the diastereotopic protons of a galactose residue) are labeled H16
and H17 in the pdb/Small Compounds tab but in the Atom Table no such
protons are listed. Instead, protons with labels H1a and H1b appear in
the latter tab despite the fact that the pdb does not contain such
labels, nor does the graphic display of the compound in analysis. Does
anyone have an idea were and why this re-labeling happens and if
there's a way to avoid it? Since this H[number]a H[number]b labeling
is commonly used for CH2 groups in amino acid sidechains I assume
there are general rules which should be used for the labeling of
non-amino acids, too - ? If so, are there more such rules, i.e. for
the proton labels in CH3 groups?
Many thanks,
Baerbel
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