Table 2.

Distributions of NO within bulk aqueous, lipid and protein phases

Simulation	<N>bulk	<N>lipid	<N>prot	Normalized (Nlipid/Nbulk)
A	11	61	23	9.1
B	11	59	24	8.8
C	12	61	22	8.3
D	12	58	24	7.9
E	13	58	23	7.3
F	15	56	24	6.1
G	14	59	21	6.9
H	12	59	24	8.1
I	12	60	24	8.2
Average	12	59	23	7.9

Calculated using the last 125 ns of simulations, N_bulk is the number of NO in the aqueous solution. N_lipid, the number of NO in the lipid phase of the membrane, was calculated by subtracting the number of NO in the membrane (N_mem) and the one within 5 Å of the TM region of the protein (N_prot). NO was considered to be in the membrane when either its oxygen or nitrogen atom resided between the C_α atoms of the palmitate’s ester of both leaflets. Since the length of the simulation box along the z-axis for the aqueous solution was 1.64-time longer than that of the membrane, N_lipid was multiplied by 1.64 in order to determine the partition coefficient or the normalized (N_lipid/N_bulk) ratio.