Figure 1. Frequency components of C_α trajectories in EMD and TMD₁ simulations.

(A) Time evolution of the target function in TMD₁ simulation. (B) Power spectral density per residue (or residue-averaged MSF) for residues 2 to 278. Frequency components of EMD and TMD₁ simulations are represented with black and blue solid lines, respectively. Gray dashed lines represent the least-squares lines fit to power spectrum. (C) Reconstructed trajectory of z-Cartesian coordinate of Ser151 C_α atom using power at the base frequency in TMD₁ simulation. Raw and reconstructed trajectories are shown in black and blue, respectively. (D) Amplitudes of C_α displacements determined from WPD_open and WPD_closed crystal structures (black) and those estimated using reconstructed in-phase trajectories (blue).