From BLUES (Table ), the minimum RMSD for the most populated binding mode in the left sub-cavity (blue, Fig. ) and right sub-cavity (purple, Fig. ) were below our 2Å cutoff. This indicates that with BLUES simulations of 6TZ1, we were successfully able to generate samples which were representative of all 3 crystallographic binding modes. Despite the low minimum RMSDs, the average RMSDs were quite high (above 4Å ), suggesting that the BLUES binding modes for 6TZ1 were poorly defined or the simulations simply disagree with the crystallographic results. Such a high average RMSD would indicate that it would be challenging for a modeller to pick the specific sample (i.e. simulation frame) which would be closest to the crystal structure.