On the other hand, BLUES defined two separate binding modes which corresponded with each crystal structure. The second most populated BLUES binding mode (blue, Fig. ) was representative of the crystallographic structure GVG-0 with a minimum RMSD of 0.8Å (Table , Fig. ). The most populated binding (green, Fig. ) mode was able to sample crystal structure GVG-1 with a minimum RMSD of 1.6Å . Thus, for the right sub-cavity, MD was able to recover 2/2 binding modes while BLUES was only able to recover 2/2 binding modes for GVG1.