TABLE 5.

RNase Asp-14 group contributions to the PB static free energy

Group*	ASPH	ASP
His-48	18.1(4.1)	29.7(5.7)
Arg-33	9.0(2.4)	21.9(4.8)
Tyr-25	3.6(3.7)	9.6(3.5)
His-12	1.2(0.5)	2.0(0.5)
Ser-16	1.0(0.9)	1.8(1.1)
Glu-49	−1.5(0.3)	−2.2(0.3)
Thr-82	−1.9(0.4)	−2.0(0.5)
Ala-19	−2.3(0.7)	−2.2(1.5)
Asp-14a†	1.2(1.2)	80.7(10.9)
Asp-14b‡	−2.5(1.1)	−2.9(0.9)
Total	6.4	131.0

^*Free energies in kcal/mol. The signs correspond to the ASP → ASPH direction (protonation). Standard deviation along the MD trajectories in parentheses.

^†Contribution due to the reaction field induced by the source charges at the insertion sites.

^‡Contribution from Asp-14, excluding the source charges.