Table 3.

Summary of the best set 1 candidate models by interface energy.

DOI: http://dx.doi.org/10.7554/eLife.13152.018

Ligand	Set	Best model by interface energy
		Interface energy score (kcal/mol)	Rosetta total energy (kcal/mol)	H-bond and Salt bridges Interactions	Distances between corresponding atom pairs (Å)
PS	1A	-6.64	-1464.65	Head - R29	2.90, 2.77
				P - R66	2.67
				Tail - R66	3.45, 2.93
	1B	-3.06	-1461.49	Head - R29	2.84, 2.90, 3.32
				P - R66	2.89, 3.32
	1C	-3.15	-1461.72	Head - R29	2.87, 3.43
				Head - E36	2.95
				P - R66	2.86
PE	1A	-2.90	-1465.81	Head - E63	2.92
				P - R66	3.19
				Tail - R66	2.76, 3.24
				Tail - R29	2.92
	1B	-2.92	-1464.62	Head - E63	2.95
				P - R66	2.88, 3.43
	1C	-2.61	-1466.02	Head - E63	2.98
				P - R66	2.84, 3.61

Ligand in set 1A has the longest tail construct (kept up to the α carbon). Ligand in set 1B only has head group and phosphate. Ligand in set 1C has one carbon after the ester linkage. Head is the ligand head group. P is the ligand phosphate moiety. Tail includes the ligand glycerol moiety and two fatty acid chains.