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RMSD time courses of the MIDAS metal ion between the simulated structure and its closed or open positions were shown in blue or red, respectively. The simulations started from the snapshots at 0 ns (A), 3.7 ns (B) and 16 ns (C) of the SMD simulations described in Fig. 2. Dashed vertical line marks the time when the point charges of the two carboxyl oxygens of residue D239 were reduced by 0.5e each.
