Mean values for top models from Rosetta CSAR docking results.

‘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.