TABLE 5.

Summary of the per-residue theoretical interaction energies (kcal/mol) (MM-GBSA) for 7 at neutral and slightly acidic pH conditions for residues in the ⁴⁴RKNR⁴⁷ motif and other key residues (those that contribute more than 1.5 kcal/mol to the interaction energy)

Key differences in energetic contributions to binding, at neutral and slightly acidic pH, are highlighted in bold/italics.

	Neutral pH	Slightly acidic pH
	kcal/mol	kcal/mol
44RKNR47 A	−27.9	−27.8
44RKNR47 B	−26.6	−40.6
N terminus A	−12.5	−14.8
N terminus B	−2.9	−5.8
Arg-47 A	−8.3	−14.0
Arg-47 B	−14.0	−16.1
Arg-17 A	−1.9	−1.9
Arg-17 B	−13.9	−12.4
His-23 A	−0.9	−5.9
His-23 B	−2.2	−8.7
Chain A	−52.3	−56.7
Chain B	−50.5	−73.4
Total MM-GBSAa	−135.2	−182.2

^a Total from both monomers, conformational entropic effects not included.