Table 1.

Correlation Matrix of Lipid Contacts

Head Group
Tails	2B60	EM	AT (SA)	AT (EM)	CG (SA)	CG (EM)	DPPC
	EM		0.56	0.56	0.62	0.64	0.64
	AT (SA)	0.65		0.84	0.81	0.75	0.84
	AT (EM)	0.75	0.83		0.76	0.70	0.76
	CG (SA)	0.70	0.83	0.80		0.96	0.97
	CG (EM)	0.71	0.76	0.77	0.96		0.94
	DPPC	0.70	0.82	0.80	0.98	0.95
Head Group
Tails	3M9I	EM	AT (SA)	AT (EM)	CG (SA)	CG (EM)	DPPC
	EM		0.62	0.63	0.57	0.54	0.56
	AT (SA)	0.62		0.91	0.90	0.82	0.88
	AT (EM)	0.66	0.93		0.89	0.85	0.88
	CG (SA)	0.66	0.82	0.83		0.93	0.99
	CG (EM)	0.67	0.80	0.82	0.97		0.93
	DPPC	0.67	0.81	0.82	1.00	0.98
Head Group
Tails	2ZZ9	EM	AT (SA)		CG (SA)		DPPC
	EM		0.30		0.47		0.45
	AT (SA)	0.45			0.71		0.75
	CG (SA)	0.54	0.83				0.95
	DPPC	0.47	0.78		0.90

Correlation of contacts for the two AQP0 structures (2B60 and 3M9I) and the Aqp4 structure (2ZZ9), comparing the interactions observed in the EM structure with the CG self-assembly (SA) simulations and (in the case of the two Aqp0 simulations) those using the EM structure as the starting point. A comparison with CGSA simulations using DPPC, rather than DSPE or DMPC, is also shown. The correlation coefficients between the atomistic simulations of the EM structure and following CGSA are in bold.