Table 4.

Interaction energy of hotspot residues considered with 3b.

Residues	ΔEbinding	ΔEMM	ΔEpol	ΔEnpol
Asp69	−0.43	−0.31	−0.12	0
Tyr72	−0.41	−0.49	0.10	−0.02
His112	−1.93	−6.04	4.44	−0.33
Lys156	8.45	−2.00	10.59	−0.06
Tyr158	−10.06	−12.61	3.24	−0.69
Phe159	−15.31	−16.52	1.98	−0.79
Phe178	−5.42	−7.51	2.62	−0.55
Arg213	−0.76	−2.07	1.30	0
Asp215	3.02	5.13	−2.15	−0.01