ORTEP-SUB - MolFit by Clicking

Both molecules in the asymmetric unit to be fitted will in general be chemically equal. However, by special arrangement, unequal molecules may be fitted as well (usually in the form of two concatenated 'PDB-style' datafiles as input) see.

Atoms to be used for the fit (at least 5 pairs) should be clicked in pairs. The Fit sequence starts and ends by clicking on the menu-item FITbyCLICK.

Note: Clicking on just two corresponding atoms will suffice in cases where the atom labels in both residues to be fitted are such that they are pairwise equivalent after sorting.

For more information on molecule fitting see FIT and AUTOFIT.

There are three click positions. The middle click position attempts the best fit of molecule #n on molecule #m. The right click position attempts the best fit for inverted molecule #n on molecule #m. The Left click position attempts the fit of molecule #n and inverted molecule #n on molecule #m respectively,i keeping the best fit.

ORTEP/SUP2

PLATON HOMEPAGE