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Root-mean-square deviation (RMSD) of the heavy atoms from the x-ray structure for the open and closed loops obtained from MD trajectories of 2 ns, where a frame is defined every 1 ps. While lower RMSD values are observed for the open loop, their fluctuations are the largest, suggesting that the entropy of the open loop is larger than that of the closed one, ΔSloop > 0 [Eq. 15b]. The inset shows the RMSD for backbones.
