Table 1. Calculated non-bonded interaction energies between the inhibitors and important active site residues.

Residue	AngI		C1		C2		C3
	vdw	Elec	vdw	Elec	vdw	Elec	vdw	Elec
K40	−1.18	−110.52	2.12	−110.45	−1.95	−101.44	−2.215	−94.74
F41	−1.25	5.11	−0.61	7.88	−0.48	5.14	−0.17	11.31
H57	−1.55	5.54	−4.91	−0.13	−3.28	6.20	−1.65	3.86
D102	−0.07	−29.07	−0.24	30.67	−0.38	39.82	−0.40	40.97
F191	−0.74	−7.44	−3.09	0.73	−1.58	2.18	−2.40	−14.72
K192	1.56	−44.52	−4.82	−37.34	−5.14	−53.05	−2.12	−52.93
G193	−0.57	2.28	1.60	−11.74	0.01	−7.41	−0.15	−2.40
S195	−0.30	2.55	−0.52	7.26	−2.01	8.21	2.63	−2.08
Y215	−4.64	8.15	4.87	−4.32	−1.33	−10.9	−1.80	−1.61
R217	−1.27	−5.80	−2.57	−0.17	−0.59	−0.032	−0.04	−1.09