Table 2. Maximum, Minimum, and Average AUC Values from X-ray and MD Structure Ensembles^a.

structures	X-ray worst AUC	X-ray best AUC	MD worst AUC	MD best AUC	X-ray <AUC>	MD <AUC>
RT boundb	0.70	0.93	0.40	0.96	0.81	0.76
RT unboundc	0.42	0.49	0.21	0.77	0.44	0.44
W191G boundd	0.71	0.78	0.34	0.83	0.75	0.66
W191G unbounde	0.72	0.76	0.24	0.79	0.75	0.58

^aRefer to the Methods Section for details on the different ensembles considered and to Figure 3 for corresponding distributions.

^bMD RT bound trajectories consist of α-APA bound and UC-781 bound.

^cMD RT unbound trajectories.

^dMD W191G 2a5mt-bound trajectory.

^eMD W191G unbound of gating loop open and closed.