TABLE 2.

Electrostatic and hydrophobic interaction energies

	PC	Cyt c6
A. Hydrophobic and electrostatic interaction energies for wild-type (WT) cyt f interacting with PC and cyt c6 at 10 mM ionic strength (pH 7.0)*
Hydrophobic surface area (Å2)	300	554
Hydrophobic interaction energy (Kcal mol−1)
A. assuming −25 (cal/Å2)	−7.5	−13.8
B. assuming −47 (calÅ2)	−14.1	−26.0
Electrostatic interaction energy (Kcal mol−1)	−10.5 ± 1.5	−12.2 ± 3.5

		Electrostatic interaction energies
Cyt f	Ionic strength (mM)	(kcal mol−1)	% Inhibition‡
B. Electrostatic interaction energies for the interaction of cyt f with PC under different conditions†
WT	10	−10.5 ± 1.5
WT	300	−2.5 ± 1.4	66
	K189A 10	−6.1 ± 1.8	42
	K189E 10	−1.9 ± 2.3	82

^*Hydrophobic interaction energies were calculated for the ten close complexes selected for Table 1. See Methods section for details of the calculations.

^†Ten close complexes were chosen at random from BD simulations of the interaction of wild-type and mutant cyt fs with PC under the conditions shown. Other conditions are as described in the Methods section.

^‡Compared to wild-type (WT) cyt f complexes at 10 mM ionic strength.