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(a) Crystal structure of CPO-0 (PDB: 2J5M) (left) and the QM/MM optimized structure of doublet CPO-0 (generated with molecular coordinates provided in ref (97)). (b) Crystal structure of the ferric-peroxo intermediate of Mb (PDB: 2Z6T) and the corresponding QM/MM optimized structure (doublet ground state) (generated with molecular coordinates provided in ref (98)).
