For each system (WT uP, WT SEP, G159D uP, and G159D SEP), the pairwise rootmean-square deviation (RMSD) was calculated for the five production run trajectories, based on all heavy atoms. The conformation that has the lowest combined distance to all other structures within the group was picked as the representative structure (see Figure ). For the illustrations of interactions profiled by Arpeggio, the representative structure that most resembled the described interactions was chosen.