Tunnel prediction using pseudo-ensembles.

aThe original ensemble is the unaltered ensemble, from which the input crystal structure for the pseudo-ensemble was taken. For example in the case of the pseudo-apo ensemble the original ensemble is the true-holo ensemble because both were derived from the 1OG5 crystal structure.bThe pseudo-mixed ensemble contains both the pseudo- and true-simulation derived from the same crystal structure. For instance, the, CYP2C9 14-member pseudo-mixed ensemble consists of 7 members from both the CYP2C9 pseudo-apo simulation and the true holo simulation.