Molecules with a single crystallographic binding mode were 4XH, 6N6, 8NY, JF6, KJU, ONR, and TGX. Calculated RMSDs are measured in units of Å and are shown in Figure and reported in Table . The rankings of the binding modes closest to the crystallographic Table : Calculated RMSD (Å ) to the crystal structures for docking, MD, and BLUES. The 'Side' column denotes the sub-cavity that the crystallographic binding mode was located in. The 'Rank' column denotes the population (% simulation time) rank order of the binding mode for MD and BLUES simulations. The 'Rank' column is colored green if the cluster corresponds to the first or second (or third, if there are 3 or more binding modes, per sub-cavity) most populated binding mode and has a minimum RMSD within 2Å ; it is colored yellow if it is within 4Å . The 'Min' and 'Avg' columns denotes the minimum and average RMSDs from the docked poses or cluster of simulation frames. The 'Err' column denotes the corresponding error with a 95% confidence interval for the reported average RMSD. The 'Min' and 'Avg' RMSD columns are colored green to indicate success in sampling the crystallographic binding mode within 2Å and is colored yellow to indicate sampling within 4Å . The population ranking corresponding to the binding modes on this table are also reported in structure are reported in Table .