Table 3.

Dissociation Constants for the Protonated Systems

	SIM2	SIM3
$K_d^{\text{para}}$ (mM)	1.53$\left(0.06\right)$	0.16$\left(0.10\right)$
$K_d^{\text{anti}}$ (mM)	11.97$\left(0.10\right)$	0.52$\left(0.30\right)$
$K_d$ (mM)	1.36$\left(0.04\right)$	0.12$\left(0.08\right)$

Dissociation constants from our simulations for the parallel ($K_d^{\text{para}}$) and antiparallel ($K_d^{\text{anti}}$) complexes and resulting total dissociation constants ($K_d$) with the flanking acidic residues protonated.

In parentheses, we give the results for the unprotonated systems.