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<TITLE>Hydrogens of ligands generated in elbow explode in coot realspace refinement</TITLE>
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<P><FONT FACE="Arial">Hi,</FONT>
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<P><FONT FACE="Arial">when I refine a ligand with hydrogens in coot using realspace refinement, the hydrogens explode into the surrounding density. This only happens with ligand/cif files generated in elbow and not libcheck. Coot apparently needs and additional loop in the .cif file: _chem_comp_tree.xxxx, which is missing from the elbow output. </FONT></P>
<P><FONT FACE="Arial">Unfortunately the geometry generated by libcheck is pretty dismal, so I can probably get around this by running libcheck on the refined coords from elbow ...</FONT></P>
<P><FONT FACE="Arial">Nigel, is it possible to fix elbow for the next rc?</FONT>
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<P><FONT FACE="Arial">PS I am running the latest phenix (rc6) and coot 0.33 if that helps.</FONT>
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<P><FONT FACE="Arial">Cheers</FONT>
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<P> <FONT FACE="Arial">Carsten</FONT>
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