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RSC_fit

 

rsc_fit [id 2 atoms] or [mol res1 res2]

This option compares the users side chain coordinates with the rotamer library. It finds which rotamer is most like the users conformation and evaluates the r.m.s. deviation of the side chain atoms after superimposing the main chain atoms. These values are stored in a datablock [mol]_residue_rsc. The location of the side chain rotamer database   must have been defined with the Lego_setup command.  

The following side chains are treated specially: Phe's & Tyr's CHI2s are changed by 180 degrees. CD1&2 and CE1&2, Asp's CHI2 and Glu's CHI3 are changed by 180 degrees to force equivalence of carboxylate oxygens.