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. Author manuscript; available in PMC: 2008 Jun 23.
Published in final edited form as: J Am Chem Soc. 2003 Nov 12;125(45):13804–13818. doi: 10.1021/ja035654x

Figure 13.

Figure 13

Decomposition of the FFCFs into contributions from His64 and from the rest of the system for the (a) A3 and (b) A1 states observed in MD simulations of MbCO. The total contribution (black), contribution from only His64 (red), contributions from all other atoms (green), and the cross-correlations between the His64 and the rest of the system (blue) are all shown. His64 is the dominant dephasing source for the A3 state. The A1 state has a substantial portion of the short time dephasing contribution from His64, but the rest of the system contributes appreciably to the dephasing at longer times. The dephasing contribution for His64 is more strongly anticorrelated with its surroundings in the A3 state.