Reply-To: | | [log in to unmask][log in to unmask], 11 Jul 2012 10:20:04 +0100674_windows-1252 HI Joe
This and similar cases should be changed in the library from _chem_comp_chir.volume_sign = 'negative' (or 'positive') to 'both'. Then if you're concerned about the standardisation of the atom labelling you can always swap the labels of 2 atoms in the PDB file, but at least with 'both' non-standard labelling won't mess up the refinement. In this particular case the chiral specification seems somewhat redundant anyway since the geometry is completely nailed down by the 6 angle restraints! - so an even better solution might be to delete the _chem_comp_chir block entirely. You only need chiral restraints if one [...][log in to unmask] |