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. 2020 Oct 27;35(4):433–451. doi: 10.1007/s10822-020-00354-6

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© The Author(s) 2020

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Fig. 10 — Positive (green) and negative (red) peaks of the σ_A-weighted mFo-DFc difference electron density map around the ligand (ligand ID 675) and Wat526 in the binding pocket of the protein target uPA in the PDB structure 4FU9 refined with QM/MM before (a) and after (b) the manual fit. The σ_A-weighted 2mFo-DFc electron density map is contoured at 1 σ