Fig. 2.

Rotational angles of the γ-stalk during the molecular dynamics simulations. The system is first equilibrated for 1 ns with an elastic network representation of the Ka structure, then the crown conformation is gradually transformed to that of the Me structure by a TMD simulation (220 ps). The first transition yields an 85° γ-rotation. After a 600-ps further equilibration with the Me crown, the α₃β₃ subcomplex is gradually transformed back to the Ka structure over a period of 130 ps by a TMD simulation. The second transition introduces a 35° γ-rotation. The system was then equilibrated for another 1 ns until a plateau of the γ-rotational angle was obtained. Results for 10 independent simulations are plotted; they superpose so well that they cannot be distinguished. See also SI Text (Possible Additional Substeps).