Fig 2. Comparison of geometric simulation and molecular dynamics trajectories of DcpS.

1XML refers to the (approximately) symmetric structure (see Fig 1A), 1XMM to the assymetric structure (see Fig 1B) and 1XMM swapped to the asymmetric structure with swapped chain IDs. Plots of the Cα distance between Trp175 and Asp111’ for both actives sites (“AB” and “BA”) as observed in the flexible motion trajectories biased along modes 7, 8 and the linear combination of 7+8 (small closed symbols) and in the individual MD trajectories (crosses for every 100 ps); A) run 1, B) run 2, C) run 3, D) run 4.