Figure 9.

Difference of by-residue VDD charge sums upon removal of the substrates (SAM, catecholate, and Mg²⁺) with substrates in transition state structure shown in white sticks. Residues shown and labeled in blue lose partial charge upon substrate removal, whereas residues shown and labeled in red gain partial charge upon substrate removal (as shown in inset color bar). All residues with Δq ≥ |0.05| are shown as sticks. All remaining QM residues are shown in cartoon as white, whereas MM residues are shown in dark gray.