TABLE 4.

Thioredoxin Asp-26 group contributions to the PB static free energy

Group*	ASPH	Midpoint	ASP
Asp-9	−1.9(0.2)	−2.1(0.3)	−2.1(0.3)
Asp-43	−2.4(1.4)	−2.9(0.7)	−1.2(0.5)
Lys-57	13.2(3.9)	14.8(3.9)	44.4(3.8)
Asp-26a†	5.3(0.5)	16.9(0.9)	30.5(1.3)
Asp-26b‡	4.1(1.5)	6.6(1.4)	6.0(1.4)
Total	28.7	50.5	95.5

^*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 source charges at the insertion sites.

^‡Contribution from Asp-26, excluding the source charges.