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QM region for Model-2 depicting the important Fe-ligands, His499, His504, His690, Asn694, and the Ile839 carboxylate group. The atoms in the QM region are represented in ball-stick representation and remaining groups are represented with lines (iceblue) and ribbons (grey). For clarity, the transferring proton is presented in yellow. Color code for other atoms: carbon: orange, oxygen: red, nitrogen: blue, iron: green and hydrogen: white.
