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(A) The percentage of the hydration sites that reproduced crystal waters for different levels of hydration site occupancy from simulations carried out with the ligand present (red bars) and absent (blue bars), respectively. (B) The percentage of the hydration sites that reproduced frequently observed crystal waters for different levels of hydration site occupancy from simulations carried out with the ligand absent. The number of crystal structures per protein is shown in Table S2.
