Dear modellers,
I am trying to model a non-heme iron center within a protein. The iron molecule has 5 ligands (4 nitrogens from His-residues and a Glu sidechain) and 6 bonds to these ligands have to be considered.
I succeeded with the reproduction of the binding geometry of a single his or the glu-sidechain by definition of a his and a glu patch. But trying to introduce all necessary 5 patches simultaneously, I get the following terminating error message in the log file:
mkbnds__E> # of bonds/atom wrong; possibly increase maxbat atom indices in bond: 49 55 their bonds : 3 6
So, six bonds seem to be too many for Fe according to modeller ...? Can anybody help me with this. I did not find anything about "maxbat" in the modeller manual. How can I increase "maxbat" ? Thanks in advance.
Best regards,
Oliver.
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Oliver Hucke Institut fuer Physikalische Chemie II Universitaet Freiburg Albertstr. 23a 79104 Freiburg Germany
Tel.: ++49-761-203-6179 Fax : ++49-761-203-6189
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