Figure 6.

Simulated phosphorylation-dependent changes in free energies of HX, derived from the MD trajectories, agree with the locations of experimentally measured changes. (A) Backbone RMSFs of Apo-P and Apo-deP are compared. (B) Measured ΔG_HX is plotted against ΔG_HX simulated from each MD trajectory using $\ln \left(P_n^{sim}\right)$ values simulated using Eq. 3 and the pairs of β_c and β_1/RMSF coefficients in the text and at the bottom of Table S4. (C) The differences in the simulated ΔG_HX modeled from the MD trajectories of Apo-P and Apo-deP are plotted against the sequence position for comparison with Fig. 3A. To see this figure in color, go online.