. 2014 Sep 23;15(9):16885–16910. doi: 10.3390/ijms150916885

Table 8.

The total energy (E_total), van der Waal energy (E_vdW), and electrostatic energy (E_ele) between substrates and individual residues (E_total < −1.0 kcal·mol⁻¹ listed in energy rank order).

p-NPC2	E_vdW	E_ele	E_total	p-NPC4	E_vdW	E_ele	E_total
Trp30	−2.68	−0.13	−2.81	Gly120	−1.28	−0.04	−1.32
Ser31	−1.14	−0.66	−1.80	Trp143	−2.78	−0.02	−2.80
Pro96	−1.16	−0.10	−1.26	Val149	−2.34	0.08	−2.42
Ser97	−1.01	−0.06	−1.07	Ser150	−1.21	−0.04	−1.25
Ala173	−1.39	0.13	−1.26
Tyr175	−1.60	0.11	−1.49
Total	−8.98	−0.71	−9.69	Total	−7.61	−0.02	−7.63
p-NPC8	E_vdW	E_ele	E_total	p-NPC10	E_vdW	E_ele	E_total
Trp30	−2.14	0.22	−1.92	Gly146	−1.35	−0.22	−1.57
Ser31	−1.14	−0.89	−2.03	Glu148	−1.47	0.43	−1.04
Phe32	−1.42	0.13	−1.29	Val149	−1.10	0.02	−1.08
Ala173	−0.93	−0.11	−1.04	Ala170	−1.08	−0.01	−1.09
				Gly171	−1.20	0.19	−1.01
				Ala173	−1.02	0.01	−1.01
Total	−5.63	−0.65	−6.28	Total	−7.22	0.42	−6.80