Figure 6. Conformational and hydration changes at HS2.

(a) An illustration defining d_HS2. (b) A heat map displaying the dependence of the N-domain motion, represented by the first PC, on d_HS2. The shown map is for the data of subunit A, and that for the merged data of all subunits is shown in Supplementary Fig. S9c. (c) A heat map displaying the relation between d_HS2 and Q_HS2 of subunit A. The map for the merged data of all subunits is shown in Supplementary Fig. S9d. (d) A typical example of the H-bond network at HS2. (e) Solvent density maps in the open and closed conformations. Regions used to monitor Q_HS2 are indicated by blue circles. (f) The time-course of Q_HS2 in the 200-ns MD trajectory. The frequencies (f) and rate constants (g) between the conformational and hydration states at HS1 (red coloured characters). The unit for rates is ps⁻¹. Blue coloured characters are the population of each state.