We remind the reader that our analysis treats each sub-cavity separately (Fig. ). There were a total of 29 crystallographic binding modes identified for the 12 ligands we simulated, because some ligands had multiple binding modes. Molecules fell into 2 groups: those with a single binding mode and those with multiple binding modes (2+). For ligands with a single binding mode, we report the average and minimum RMSDs (described previously) of the ligand atoms in the crystallographic structure against those in the representative frames from the binding mode with the highest occupancy (i.e simulation time). When ligands have multiple crystallographic binding modes, we report the lowest RMSD from the binding modes found from simulations, relative to each crystallographic binding mode.