[gmx-users] error in PRODRG server

[hugo verli]

Hi,

I have a problem with the PRODRG server. The compound is modified at the site,
transforming a aldehydic carbonil in a metil alcohol. But the most strange was
that with other conformations of the same molecule this problem did not occur.
I'm sendind the pdb file of the compound showing this structure modification.

Hugo.

HEADER    PROTEIN
COMPND    /home/hugo/NAH/Semiempirico/NAH_4.pdb
AUTHOR    GENERATED BY BABEL 1.6
ATOM      1  C   UNK     1       0.000   0.000   0.000  1.00  0.00
ATOM      2  O   UNK     1       1.214   0.000   0.000  1.00  0.00
ATOM      3  N   UNK     1      -0.614   1.280   0.000  1.00  0.00
ATOM      4  N   UNK     1      -1.996   1.351   0.006  1.00  0.00
ATOM      5  C   UNK     1      -2.618   2.481   0.010  1.00  0.00
ATOM      6  H   UNK     1      -0.636  -0.899  -0.001  1.00  0.00
ATOM      7  H   UNK     1      -3.704   2.440   0.014  1.00  0.00
ATOM      8  H   UNK     1      -2.160   3.471   0.009  1.00  0.00
ATOM      9  H   UNK     1      -0.075   2.124   0.004  1.00  0.00
CONECT    1    2    3    6
CONECT    2    1
CONECT    3    1    4    9
CONECT    4    3    5
CONECT    5    4    7    8
CONECT    6    1
CONECT    7    5
CONECT    8    5
CONECT    9    3
MASTER        0    0    0    0    0    0    0    0    9    0    9    0
END