TABLE 6.

Thioredoxin Asp-20 group contributions to the PB static free energy

Group*	ASPH	ASP
Asp-20a†	−6.3(1.3)	133.6(2.9)
Asp-20b‡	−0.3(0.7)	0.7(1.5)
Asp-15	−0.6(0.1)	−0.5(0.1)
Gly-21	−0.8(0.2)	−0.7(0.7)
Lys-82	0.6(0.2)	0.6(0.2)
Ala-19	0.3(0.7)	0.6(0.5)
Total	−9.3	131.9

^*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-20, excluding the source charges.