Table 1. Interaction Energies and Average Distances Measured with Molecular Dynamics Simulations^a.

MD simulation data	RSL-wt	RSL[4FW]	RSL[5FW]	RSL[7FW]
ΔG(TOT)calcb	–11.2	–10.2	–10.2	–11.2
(ΔGexp)c	(−8.1)	(−7.9)	(−8.3)	(−8.1)
ΔG(Trp31)calc	–5.0	–4.4	–4.7	–4.4
ΔG(Trp36)calc	–3.5	–3.6	–3.6	–3.8
d(H5···Trp31.CZ2)d	2.84 ± 0.25	2.94 ± 0.32	2.85 ± 0.27	2.93 ± 0.29
d(O3···Trp36.NHE1)d	1.95 ± 0.14	1.95 ± 0.14	1.95 ± 0.15	1.92 ± 0.14
d(HO4···Glu73.OE2)d	1.80 ± 0.19	1.78 ± 0.17	1.78 ± 0.18	1.94 ± 0.32

^aAll energies are in kcal mol^–1.

^bCalculated binding free energies.

^cData measured by ITC in this work.

^dDistances in Å; time-averaged values and standard deviations were computed over all binding sites of each trimer.