Table 3. Mean values for top models from Rosetta CSAR docking results.

Waters	Protocol	N	Total score	Ligand	RMSD	Water	W_RMSD
Tight	Standard dock	195	−1192±954	−17.93±6.5	1.06±1.79
	Water dock	195	−1197±953	−20.80±7.4	1.18±2.26	−3.56±2.29	1.48±1.48
	Water – Standard	195	−4.6±14.8	−2.87±2.39	0.12±1.97
	Per water effect	195	−1.67±8.13	−1.61±1.28	−0.01±1.47	−2.49±2.48	0.98±1.12
Loose	Standard Dock	299	−1184±968	−17.28±6.3	1.24±1.86
	Water dock	299	−1193±968	−21.11±7.6	1.09±1.80	−3.20±1.86	1.60±1.38
	Water – Standard	299	−8.8±16.4	−3.83±3.36	−0.15±1.69
	Per water effect	299	−1.86±5.71	−1.04±0.92	−0.04±0.78	−1.32±1.29	0.65±0.84

‘Ligand’ is the component of total energy contributed by the presence of the ligand. ‘RMSD’ is calculated by comparing experimental and predicted ligand coordinates. ‘Water’ is the component of total energy contributed by the presence of waters. ‘W_RMSD’ is calculated by comparing experimental and predicted water coordinates. Rows 3 and 7 represent the difference between standard docking and ligand-centric water docking. ‘Per water effect’ reports the mean score and RMSD values after dividing individual values by the number of waters present in the study.