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. Author manuscript; available in PMC: 2013 Mar 14.
Published in final edited form as: J Am Chem Soc. 2012 Mar 6;134(10):4753–4761. doi: 10.1021/ja210535w

Figure 6.

Figure 6

Spin density for the optimized ferryl species without deprotonation of Y244 (main panel) and after a proton transfer from Tyr244 (lower right inset). The total unpaired spin density is shown with a green mesh.