Table 2 Average interaction energies of hydrophobic interactions during SMD simulation.

Residues pair	Electrostatic energy(kJ/mol)	vdW energy(kJ/mol)	Total energy (kJ/mol)
Val5A-Gly49B	1.51	−1.94	−0.43
Val5A-Asp50B	−0.25	−2.86	−3.11
Val7A-Asn51B	0.13	−2.96	−2.83
Val7A-Thr52B	−0.02	−2.08	−2.10
Thr17A-Thr52B	0.05	−1.43	−1.37
Phe48A-Ala150B	−1.33	−3.34	−4.67
Phe48A-Lys151B	1.52	−5.42	−3.90
Gly49A-Val5B	1.01	−1.87	−0.86
Gly49A-Gly148B	−0.62	−2.36	−2.97
Asp50A-Val5B	−0.22	−2.65	−2.87
Asn51A-Val7B	0.62	−3.02	−2.40
Thr52A-Val7B	0.03	−2.04	−2.02
Ile111A-Gly112B	−0.07	−1.81	−1.88
Ile111A-Ile149B	−0.42	−1.94	−2.36
Gly112A-Ile111B	−0.05	−1.84	−1.89
Gly112A-Gly148B	−3.45	−1.57	−5.02
Arg113A-Ile149B	−1.01	−5.85	−6.86
Val146A-Gly148B	0.03	−1.31	−1.29
Gly148A-Gly49B	−0.67	−2.49	−3.16
Gly148A-Gly112B	−3.32	−1.81	−5.13
Ile149A-Phe48B	−3.85	−6.17	−10.02
Ile149A-Ile111B	−0.34	−2.32	−2.66
Ile149A-Arg113B	−0.51	−5.39	−5.89
Ala150A-Phe48B	−1.80	−3.83	−5.62
Lys151A-Phe48B	−0.52	−5.83	−6.34
Total	−13.55	−74.10	−87.65

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