S1.

Partial charges of Bacteriopheophytin, calculated by a semi-empirical method. Atom numbers are according to the PDB file IAIG

Atom name	Charge	Atom name	Charge	Atom name	Charge	Atom name	Charge
NA	−0.49	1HAA	0.02	C5	0.00	C3C	−0.22
NB	−0.5	2HAA	0.02	H8	0.00	CAC	−0.11
HNB	0.36	C3A	−0.22	H9	0.00	2HAC	0.07
NC	−0.35	H3A	0.07	C6	0.00	CBC	0.08
ND	0.52	CMA	0.00	H10	0.00	2HBC	0.00
HND	−0.01	1HMA	0.01	H11	0.00	3HBC	0.00
C1A	−0.02	2HMA	0.01	C2B	−0.04	1HBC	0.00
CHA	0.11	3HMA	0.01	CMB	−0.02	C2D	0.05
C4D	−0.15	CBA	−0.3	1HMB	0.03	CMD	0.05
C1B	0.44	2HBA	0.1	2HMB	0.03	1HMD	0.01
CHB	−0.65	1HBA	0.1	3HMB	0.03	2HMD	0.01
HHB	0.21	CGA	0.79	C3B	−0.39	3HMD	0.01
C4A	0.56	O1A	−0.54	CAB	0.79	C3D	−0.43
C1C	0.28	O2A	−0.43	OBB	−0.52	CAD	0.89
CHC	−0.46	C1	0.19	CBB	−0.41	OBD	−0.55
HHC	0.17	H1	0.01	HB1	0.11	CBD	−0.8
C4B	0.4	H2	0.01	HB2	0.11	1HBD	0.3
C1D	−0.25	C2	0.00	HB3	0.11	CGD	0.98
CHD	−0.2	H3	0.00	C2C	0.17	OID	−0.53
HHD	0.2	C3	0.00	H2C	0.02	O2D	−0.49
C4C	0.17	C4	0.00	CMC	−0.09	CED	0.27
C2A	0.14	H5	0.00	1HMC	0.03	1HED	−0.02
H2A	0.06	H6	0.00	2HMC	0.03	2HED	−0.02
CAA	0.06	H7	0.00	3HMC	0.03	3HED	−0.02
NA	0.11	CAA	−0.13	H7	0.00	2HAC	0.08
NB	0.12	1HAA	0.09	C5	0.00	CBC	0.11
NC	0.01	2HAA	0.09	H8	0.00	2HBC	0.00
ND	0.01	C3A	−0.04	H9	0.00	3HBC	0.00
C1A	0.03	H3A	0.06	C2B	−0.16	1HBC	0.00
CHA	−0.22	CMA	0.01	CMB	0.11	C2D	0.18
C4D	0.21	1HMA	0.01	1HMB	−0.01	CMD	−0.03
C1B	−0.05	2HMA	0.01	2HMB	−0.01	1HMD	0.03
CHB	−0.2	3HMA	0.01	3HMB	−0.01	2HMD	0.03
HHB	0.19	CBA	−0.21	C3B	−0.32	3HMD	0.03
C4A	−0.1	2HBA	0.08	CAB	0.65	C3D	−0.41
C1C	−0.19	1HBA	0.08	OBB	−0.57	CAD	0.81
CHC	−0.17	CGA	0.77	CBB	−0.14	OBD	−0.52
HHC	0.2	O1A	−0.53	HB1	0.04	CBD	−0.73
C4B	−0.02	O2A	−0.42	HB2	0.04	1HBD	0.29
C1D	−0.06	C1	0.15	HB3	0.04	CGD	1.04
CHD	−0.13	H1	0.01	C2C	0.24	O1D	−0.57
HHD	0.18	H2	0.01	H2C	−0.01	O2D	−0.5
C4C	0.05	C2	0.00	CMC	−0.05	CED	0.19
C2A	0.1	H3	0.0	1HMC	0.02	1HED	0.00
H2A	0.05	C3	0.0	2HMC	0.02	2HED	0.00
CAA	−0.13	C4	0.0	3HMC	0.02	3HED	0.00
1HAA	0.09	H5	0.0	C3C	−0.12	MG	0.0
2HAA	0.09	H6	0.0	CAC	−0.18