Structures for the residues Ala40, Lys41, part of Arg39, and two discrete water molecules refined with QM (cyan) and EH (magenta) at w X-ray = 0.2, together with the forces (cyan and magenta cylinders with arrowheads) on the Cβ, Cγ, and Cδ atoms of Lys41 derived from the respective E chem. All the aliphatic hydrogen atoms are omitted.