ADL: question about partial charges

Megan Arrington megan.arrington at
Fri Apr 24 07:12:21 PDT 2009

I am not getting any docking or grid logfiles produced from docking and the
only error message that I get that may be causing that during file
preparation is when I opened the macromolecule in grid: "Non integral
charges on 1PU0mono_noCuZn97 correct 3 residues: Ala1, 0.055; Arg143, 0.213;
Gln 153, 0.053.  Charges should be corrected in written output file."  That
is the only thing that I can think of that is messing me up, do you know how
to do this? Any suggestions you have would be most appreciated.
Thank you
Megan Arrington

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