Table 4.

Energy contribution of the key residues computed by GB model (kcal/mol).

Location	∆GVDW		∆GELE		∆GGB		∆GGbsur		Total energy
	Contribution of side chain	Contribution of main chain	Contribution of side chain	Contribution of main chain	Contribution of side chain	Contribution of main chain	Contribution of side chain	Contribution of main chain
R-TRP593	−2.664	−0.167	−2.559	−0.328	2.586	0.222	−0.358	−0.013	−3.280
R-PRO241	−1.532	−0.382	0.467	−0.193	−0.435	0.338	−0.285	−0.000	−2.023
R-SER240	−1.323	−0.591	−0.378	0.306	1.093	−0.497	−0.088	−0.040	−1.517
R-ARG238	−0.920	−0.600	−1.649	−0.705	2.208	0.385	−0.074	−0.024	−1.380
R-PHE586	−0.904	−0.128	−0.074	0.003	0.421	0.013	−0.207	−0.017	−0.893
R-ILE239	−0.259	−0.639	0.034	−0.621	−0.005	0.851	0.000	−0.046	−0.685
R-PRO595	−0.519	−0.645	−0.514	0.306	0.549	0.279	−0.007	−0.122	−0.673
R-TYR596	−0.323	−0.340	−0.055	0.020	0.115	0.134	−0.022	−0.040	−0.511
L-LIG	−18.707	0.000	−2.743	0.000	11.060	0.000	2.734	−0.000	−13.123

Note: △G_VDW: van der Waals interaction energy; G_ELE: electrostatic interaction energy; △G_GB: Polar Solvation energy; △G_Gbsur: Non-polar Solvation energy.