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Snapshots from the FEP simulation showing the neighborhoods of K382ac and K382. A. Snapshot at λ near 1 showing the residues proximal to K382ac as well as the water molecules near the CH3 and N-H groups. B. Snapshot at λ near 0 showing the residues proximal to K382 as well as three water molecules H-bonded to the terminal ammonium group.
