Figure 3.

Kinetic network representation derived from the clustered major conformations of C2 wt and D389V. Representative conformations of the States (1) to (4) identified in Figure 2 are shown for C2 wt (black), and (3′) and (4′) are shown for D389V (blue). Backbone Cα is shown as a tube representation, and the side chains of residues D389, V389, K395, and A417 are shown as ball–and–stick models with CPK coloring. The opaque underlay displays 40 conformers of each state. The numbers with circular background denote different states. Their size corresponds to the relative occupancy of each state over the course of the simulation, which is shown below the respective conformers. Arrows and percentages reflect probabilities of transition between two states.