Figure 6
Results for each of the proposed multi-objective ensemble filtering methods is shown for the Rosetta coarse-grained energy function on three representative proteins with native PDB ids 1sap, 1hz6A and 2ezk. (a)-(c) show the minimum lRMSD to the experimentally determined native structure retained from the full ensemble Ω in the reduced ensembles Ω PC (n)(dashed red line) and Ω TE (n)(solid black line), for a given percentage n of the conformations in Ω. The minimum lRMSD retained by Ω PF is marked with a blue "X". (d)-(f) show the total energy versus lRMSD to the native structure for each conformation in the ensemble Ω. Conformations corresponding the the Pareto front, Ω PF , are colored in dark blue. The dashed line represents the energy cutoff such that | Ω TE (n) | = | Ω PF |. In (g)-(i), conformations are colored according to their Pareto count. Conformations in Ω PC (n)are colored in blue and red for n = 5% and n = 10%, respectively. The dashed lines represents the total energy cutoff for conformations in Ω TE (n).