Table III.

Most Likely Electron Transfer Pathways Calculated with epath, Corresponding to an Occurrence of More Than 40%

Simulation	Decay factor	Pathway
CC	3.495e−06	CYPOR:NADPH - CYPOR:FAD - CYPOR:FMN
CN	3.099e−05	CYPOR:NADPH - CYPOR:FAD - CYPOR:FMN
CO	2.184e−06	CYPOR:FMN - CYPOR:Y181 - 2D6:R440 - 2D6:R441 -
		2D6:A442 - 2D6:C443 - 2D6:HEME
CM	2.609e−07	CYPOR:FMN - CYPOR:Y181 - 2D6:R440 - 2D6:R441 -
		2D6:A442 - 2D6:C443 - 2D6:HEME

The closed conformation (CC), in which the well known pathway over the cofactors was reproduced, represents a favorable electron pathway and decay factor. The values of both complexes, CO and CM, are comparable to the value for CC, indicating that the calculated pathways in the complexes are favorable.