TABLE 1.

φ values calculated after Eq. 2 from the structures residing at the top of the free energy barrier at ρ = 0.3 (transition state barrier)

Residue pair	φ	Location	Residue pair	φ	Location	Residue pair	φ	Location
Thr-1–Val-3	0.10	β1-β2	Thr-14–Tyr-47	0	RT-distal	Val-27–Ala-37	0.18	β2-β3
Phe-2–Ile-26	0.06	β1-β2	Asp-15–Pro-49	0	RT-helix	Val-27–His-38	0.47	β2-β3
Phe-2–Trp-35	0.01	β1-β3	Leu-16–Phe-18	0.32	RT-RT	Val-27–Thr-45	0.07	β2-distal
Phe-2–Val-53	0.34	β1-helix	Leu-16–Leu-24	0	RT-β2	Asn-28–Leu-36	0.03	Nsrc-β3
Val-3–Ala-54	0.01	β1-β5	Leu-16–Ala-37	0	RT-β3	Asn-29–Asp-33	0	Nsrc-Nsrc
Ala-4–Phe-18	0.01	β1-RT	Leu-16–Ser-39	0	RT-β3	Asn-29–Trp-35	0.17	Nsrc-β3
Ala-4–Glu-22	0.13	β1-div	Leu-16–Ile-48	0	RT-β4	Trp-34–Tyr-47	0.54	β3-β4
Ala-4–Leu-24	0.15	β1-β2	Phe-18–Leu-24	0.02	RT-β2	Trp-35–Ile-48	0.14	β3-β4
Leu-5–Ala-54	0.03	β1-helix	Phe-18–Ile-48	0	RT-β4	Trp-35–Ser-50	0.34	β3-helix
Tyr-6–Tyr-52	0.29	RT-helix	Phe-18–Pro-49	0	RT-helix	Leu-36–Thr-45	0.68	β3-β4
Asp-7–Lys-20	0.41	RT-div	Phe-18–Trp-35	0	RT-β3	Leu-36–Tyr-47	0.24	β3-β4
Tyr-8–Ser-10	0.01	RT-RT	Leu-24–Ala-37	1.08	β2-β3	Ala-37–Ser-39	0.58	β3-β3
Tyr-8–Pro-49	0	RT-helix	Leu-24–Ser-39	0.98	β2-β3	Ala-37–Ile-48	0.40	β3-β4
Tyr-8–Tyr-52	0.13	RT-helix	Leu-24–Ile-48	0.16	β2-β4	His-38–Leu-40	0.20	β3-distal
Ser-10–Asp-15	0.13	RT-RT	Leu-24–Val-53	0.07	β2-β5	His-38–Thr-45	0.40	β3-β4
Ser-10–Ser-17	0.18	RT-RT	Gln-25–Leu-40	0.68	β2-distal	Ser-39–Thr-42	0.96	β3-distal
Thr-12–Thr-14	0	RT-RT	Ile-26–Trp-35	0.55	β2-β3	Ile-48–Val-53	0.29	β4-β5
Thr-12–Asp-15	0.65	RT-RT	Ile-26–Ala-37	0.68	β2-β3	Pro-49–Tyr-52	0.46	helix-helix
Glu-13–Gln-44	0	RT-distal	Val-27–Leu-36	1.06	β2-β3	Ser-50–Val-53	0.33	helix-β5