Table 3.

a-ARM_customized Models for KR2 [PDB ID 3X3C] Testing All the Possible Combinations of Rotamers for Both Residues Asp-116 and Gln-157^a

	rotamers
model	Asp-116	Gln-157	ΔES1–S0	(${\mathit{\lambda }}_{\mathbf{max}}^{\mathbf{a}}$)	$\underset{\mathbf{Exp}}{\mathbf{\Delta }}\mathbf{\Delta }{\mathit{E}}_{\mathbf{S}\mathbf{1}-\mathbf{S}\mathbf{0}}$	($\mathbf{\Delta }{\mathit{\lambda }}_{\mathbf{max}}^{\mathit{a},\mathbf{Exp}}$)
KR2-1(c)	A (0.65)	A (0.50)	56.9	(503)	2.4	(−22)
KR2-2(c)b	A (0.65)	B (0.50)	55.9	(511)	1.5	(−14)
KR2-3(c)	B (0.35)	A (0.50)	70.0	(408)	15.6	(−117)
KR2-4(c)	B (0.35)	B (0.50)	69.2	(413)	14.8	(−112)

^aOccupancy factor in parentheses. ΔE_S1–S0 in kcal mol⁻¹ and ${\lambda }_{\text{max}}^{\text{a}}$ in nm.

^bBest model, presented in Figure 5 as orange square.