The second most populated BLUES binding mode (purple. Fig. ) was able to sample 0.4Å away from crystal structure GVG-2. Thus, for the left sub-cavity, MD recovered 2/3 binding modes while BLUES recovered 3/3 binding modes for GVG2. From our results, we believe simulation of GVG2 were the correct tautomeric state as we were able to recover more of the crystallographic binding modes in simulations of GVG2 over GVG1.