Overlay of 100 configurations sampled (1 every ten ns) for the f L63 and f R59 residues along the apo30, holo30 and apo50 MD trajectories. The mean and standard deviation of the f L63- f R59 backbone hydrogen bond distance are also indicated. e – g Overlay of 100 f L63L and f R59 configurations sampled (1 every ten ns) along the apo30 , holo30 , and apo50 MD trajectories. While in apo30 f L63 and f R59 form a tight hydrogen bond, which is almost never present in holo30 (as highlighted by the long yellow arrow in g ). apo50 represents an intermediate state between the two extremes, where the f L63 and f R59 become less stable upon temperature increase. Source data are provided as a Source Data file.
