Table 3.

Interaction energy of hotspot residues considered with 3c.

Residues	ΔEbinding	ΔEMM	ΔEpol	ΔEnpol
Asp69	−0.04	−0.21	0.17	−0.04
Tyr72	−8.03	−11.54	4.33	−0.85
His112	−0.90	−1.88	1.03	−0.04
Lys156	6.41	−5.64	12.52	−0.49
Tyr158	−15.18	−17.98	4.14	−1.31
Phe159	−14.34	−15.17	1.75	−0.94
Phe178	−11.66	−14.00	3.45	−1.01
Arg213	−0.14	0.08	−0.20	0
Asp215	0.56	0.13	0.42	0