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Calculates the Lawrence & Coleman shape complementarity using a port of the original Fortran code from CCP4's sc. Symmetry aware. Can be calculated across a jump (default behavior) or the two surfaces can be specified by explicitly providing lists of the residues making up each surface.
Should work with most ligands via Lucas Nivon's recent commit.
Set write_int_area to add the SC interface area to the scorefile. Use sym_dof_name instead of jump for multicomponent symmetries.
<ShapeComplementarity name="(&string)" min_sc="(0.5 &Real)" min_interface="(0 &Real)" verbose="(0 &bool)" quick="(0 &bool)" jump="(1 &int)" sym_dof_name="('' &string)" residues1="(comma-separated list)" residues2="(comma-separated list)" residue_selector1="('' &string)" residue_selector2="('' &string)" write_int_area="(1 &bool)" write_median_dist="(0 &bool)" max_median_dist="(1000 &Real)"/>