The temperature was kept at 300 K during the simulations by using the thermostat of Bussi and coworkers, and the pressure was maintained at 1 bar with the Parrinello-Rahman barostat. The SETTLE and LINCS 57 algorithms were applied to constrain the internal degrees of freedom of water molecules and the bond lengths in the protein, respectively, allowing for integrating the equations of motion with 2 fs time steps. Previous simulations in the NPT and NVE ensembles showed that neither the coupling to a baro-and thermostat nor the bond constraints have a pronounced influence on the relaxation rates, especially not for nanosecond time scale dynamics. Lennard-Jones interactions were smoothly shifted to zero at a 1.0 nm cutoff, which was also used to switch between short-range and longrange Coulomb interactions, which were treated with the particle mesh Ewald method with default settings. Analytical corrections were added to energy and pressure to correct for the truncation of the Lennard-Jones interactions. Finally, ten 100 ns production MD simulations were carried out in the NPT ensemble, initiated with different random seeds for generating initial velocities. Atomic coordinates were written to disk every 1 ps.