Table 1. Binding energy calculated based on implicit GBSA model.

Cluster a	Gbinding b	EGB	Evdw	Eele	Population c (%)
COH system
0–1	−83.48±74.10	99.68	1.30	−184.46	35.5
0–2	−158.50±56.79	170.27	3.93	−332.70	3.3
1–0	−193.40±77.09	250.30	1.23	−444.93	7.8
1–1	−237.54±65.33	274.47	2.39	−514.40	16.7
1–2	−327.63±28.01	351.76	3.98	−683.37	0.4
2–0	−259.10±77.63	303.92	3.28	−566.30	9.6
2–1	−335.51±82.06	355.49	4.35	−695.35	13.4
MG system
0–1	−33.44±29.78	40.86	0.67	−74.97	29.0
0–2	−68.15±49.95	165.29	−0.93	−232.51	0.5
1–0	−84.23±35.83	194.63	−3.11	−275.75	36.4
1–1	−127.13±36.39	263.33	−2.18	−388.28	11.4
1–2	−160.61±29.81	311.09	−4.30	−467.40	0.1
2–0	−108.07±38.07	236.18	−1.73	−342.52	15.2
2–1	−157.20±33.99	305.04	−0.71	−461.53	4.4

^aCluster x – y means the number of E316 residues which were located less than 0.5 nm from ions is x, and the number of E320 residues which were located less than 0.5 nm from ions is y.

^bthe unit for energy terms is kJ/mol.

^cPopulation is the percentage of a cluster in the population where at least 1 E316 or E320 was located less than 0.5 nm from ions.