Table III.

Total binding energies for crystal packing interfaces in the simulated lattices^a

	5CRO lattice (originally solved as WT)b			2OVG lattice (originally solved as mutant)c
	All	No site	With site	All	No site	With site
WT	−350.51 ± 14.93d	−322.72 ± 12.44	−27.79 ± 2.49	−82.33 ± 9.14	−70.27 ± 7.32	−12.06 ± 1.82
mutant	−337.12 ± 17.15	−298.63 ± 14.45	−38.49 ± 2.70	−90.68 ± 5.33	−73.56 ± 4.22	−17.12 ± 1.11
difference	−13.39 ± 22.74	−24.09 ± 19.07	10.70 ± 3.67	8.35 ± 10.58	3.29 ± 8.45	5.06 ± 2.13

^aThe sum of MM-PBSA binding energies (kcal/mol) for the WT and mutant lattices are presented for three different sets of crystal packing interfaces: all interfaces (“All”), those without a mutation site (“No site”), and those that involve a mutation site (“With site”). Differences between the energies in the WT and mutant simulations are defined as WT – mutant and are shown in bold in the last row.

^bFourteen total interfaces are present in the 5CRO lattice, four of which involve a mutation site.

^cSix total interfaces are present in the 2OVG lattice, one of which involves a mutation site.

^dStandard errors for the WT and mutant binding energies are computed as in Tables I and II. For the difference in energy terms (bold numbers), the standard errors are reported as the square root of the sum of the squares of the WT and mutant errors.