Video 2. Dynamics of water pathways and the Gln_in side chain in the QQQ mutant simulation.

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Representative segment of the simulation (250.5–337.5 ns, Figure 8A) showing the dramatic hydration of the hydrophobic lumen by water penetration from the intracellular bulk. The Gln_ex (Q148) side chain is accessible to the intracellular bulk through the continuous water pathways spontaneously and frequently formed during the simulation. The water pathway conformations undergo dynamical changes in response to the side-chain orientations of Gln_in. Protein helices are shown as orange ribbons. The Cl^– ion at the S_cen site is shown as a green sphere. Key amino acids in proximity of the water pathways or involved in Cl^–-coordination are shown. See also Figure 8 and Figure 8 supplements.