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Pathway v0.973. courtesy of Dr. Jeffrey Regan. Regan, J. J.; Risser S. M.; Beratan, D. N.; Onuchic, J. N. J. Phys. Chem. 1993, 97, 13083. Coupling factors were calculated between "states" A/33/HIS/CD2CG, A/48/TYR/CZ-OH, A/97/TYR/CE2-HE2, A/97/TYR/CD1-HD1, and BH/105/HEM/FE.
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Notably, the test path between His33 and the hydroxyl group of Tyr48 includes a water molecule of crystallization (HOH 125), which improves the coupling by a factor of 1.67 over the best pathway with the waters of crystallization removed
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Notably, the test path between His33 and the hydroxyl group of Tyr48 includes a water molecule of crystallization (HOH 125), which improves the coupling by a factor of 1.67 over the best pathway with the waters of crystallization removed.
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