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(a) Active site models from X-ray structures. (b) QM-X: QM optimized structures using X-ray orientations of NO. (c) QM-A: QM optimized structures of alternate NO orientations. (d) QM/MM-X: QM/MM optimized structures using X-ray orientations of NO. (e) QM/MM-A: QM/MM optimized structures of alternate NO orientations.
