Hydrogen bond networks of the M14 and M15 conformations in complex with tobacco mtPPO.

[a] Occupancy of hydrogen bonds (The occupancy >70% were listed).[b] Hydrogen bond distance (Å).[c] Hydrogen bond energy (kcal/mol), calculated according to equation: , the parameters: reqm = 1.8 Å, ε = 8.4 kcal/mol. We calculated the HBE of every snapshot of the MD simulation and then took the average value, as in our previous studies [36], [46], [47], [48]. The values in the parentheses are the standard deviations.[d] Total hydrogen bond energy (kcal/mol). The total HBE value is the average of the HBE values calculated by using the instantaneous distances in all of the snapshots.[e] The substrate name in pdb file.