FIGURE 4.

(A–C) Graphical representation of significant occupancy changes. The figure shows a plot of the occupancy in final state (Q_fin) against occupancy in initial state (Q_ini) for all conformers of model W at pH 7. Occupancy deviations by >5% off the diagonal are considered significant, the corresponding conformers are labeled. Conformers represented by points close to the diagonal do not experience significant conformational changes, whereas conformers below the diagonal decrease their occupancy, and conformers above the diagonal raise their occupancy upon the respective subsequent intermediate state of electron transfer. ▪, Protein conformers; ○, water conformers. Abscissa in A, ordinate in A, Abscissa in B, ordinate in B, Abscissa in C, ordinate in C,