Table 2. Sum of ESP Charges for Each Residues and Water Molecules in the HBN Obtained in QM/MM Calculations Using QM1, QM2, QM3, or QM4 as the QM Region.

	R82	D85	T89	D212	PSBa	RETb	Wat401	Wat402	Wat406	other
QM1	0.98	–0.81		–0.91	0.55	0.33	–0.08	–0.05	0.00	0.00
QM2	0.96	–0.71	–0.11	–0.68	0.54	0.35	–0.10	–0.04	–0.07	–0.15
QM3	0.95	–0.73	–0.10	–0.62	0.56	0.29	–0.10	–0.05	–0.06	–0.14
QM4	0.98	–0.71	–0.11	–0.71	0.54	0.35	–0.09	–0.04	–0.05	–1.15

^aC_γ, C_δ, C_ε, N_ζ, C₁, and their hydrogen atoms (13 atoms).

^bRetinal (46 atoms).