Table 1.

The relative anti and syn 8OG binding free energies (kcal/mol), calculated by MM-GBSA, in both B. st. wild type Fpg and the E77S mutant. Positive values indicate that the anti conformation is higher in free energy and therefore less favorable. Total free energies are provided as well as individual components of the free energy. Data are discussed in the text. (VDW: van der Waals, EEL: electrostatic, POL: electrostatic component of solvation free energy, SASA: nonpolar solvation energy using the solvent accessible surface area).

	Wild Type	E77S
ΔΔE(VDW)	2.2±0.1	2.0±0.1
ΔΔE(EEL)	0.4±0.8	−11.5±0.5
ΔΔG(POL)	1.1±0.1	1.0±0.5
ΔΔG(SASA)	−0.1±0.0	0.1±0.0
ΔΔG(total)	3.7±0.6	−8.3±0.1