Table 4.

Change of the binding free energy ($\mathrm{\Delta }\mathrm{\Delta }G$) of inhibitors upon mutation L76V

Inhibitor	Genotype	$\mathrm{\Delta }\mathrm{\Delta }G$	$R{F}_R^{\mathit{exp}}$	$R{F}_R^{\mathit{calc}}$
ATV	FB15	$0.78\pm 0.64$	0.01–0.07	0.23${}_{0.004}^{1.41}$
SQV	FB15	$0.69\pm 0.62$	0.04–0.08	0.11${}_{0.001}^{0.71}$
ATV	GH9	$-0.29\pm 0.49$	0.01–0.04	0.23${}_{0.01}^{1.12}$
SQV	GH9	$-0.58\pm 0.47$	0.06–0.08	0.03${}_{0.001}^{0.17}$
ATV	RU1	$0.74\pm 0.73$	0.27–0.32	3.52${}_{0.04}^{22.7}$
LPV	RU1	$1.52\pm 0.6$	3–5	3.94${}_{0.05}^{25.08}$
ATV	iZ2	$1.11\pm 0.65$	0.14–0.53	35.61${}_{0.17}^{243.1}$
IDV	iZ2	$1.76\pm 0.66$	5.9–26.82	88.25${}_{0.06}^{649.19}$
LPV	iZ2	$0.99\pm 0.88$	5.91–12.9	10.95${}_{0.01}^{76.68}$

All values in kcal/mol, and ± shows bootstrap error estimate. $R{F}_R^{\mathit{exp}}$ indicates value ranges calculated using $R{F}_R=R{F}_{\mathit{mutant}}/R{F}_{\mathit{wildtype}}$ from experimental RF measurements, $R{F}_R^{\mathit{calc}}$ indicates average calculated $R{F}_R$ value from the distribution described in Eq. 4 with subscript and superscript corresponding to lower and upper bound of 95% credible interval, respectively