Table 4.

The low free energy bound states

State k	$P\left(k\right)$a	$G\left(k\right)$b (kcal/mol)	k $\to$ lc	$\Delta G^{†}$ (kcal/mol)
KKPK
CL1	0.36 $\pm$ 0.01	0.0 $\pm$ 0.0	CL1$\to$CL5	$\approx 2.1$
			CL1$\to$CL3+CL4	$\approx 1.7$
CL2	0.07 $\pm$ 0.00	0.5 $\pm$ 0.1	CL2$\to$CL3+CL4	$\approx 1.4$
CL3+CL4	0.13 $\pm$ 0.04	0.3 $\pm$ 0.0	CL3+CL4$\to$CL1	$\approx 1.4$
			CL3+CL4$\to$CL2	$\approx 1.6$
CL5	0.06 $\pm$ 0.02	0.5 $\pm$ 0.1	CL5$\to$CL1	$\approx 1.7$
KKPKKE
CL1	0.67 $\pm$ 0.01	0.0 $\pm$ 0.0	CL1$\to$CL2	$\approx 2.6$
CL2	0.18 $\pm$ 0.03	0.4 $\pm$ 0.1	CL2$\to$CL1	$\approx 2.2$

The bold font is used to distinguish the free energy states.

^aFraction of peptides observed in a state k. To compute $P\left(k\right)$ we included all the structures in k with the free energies $\left[G_{k,\mathit{min}},G_{k,\mathit{min}}^{†}\right]$, where $G_{k,\mathit{min}}$ is the minimum free energy in k and $G_{k,\mathit{min}}^{†}$ is the free energy of transition state along the minimum free energy path out of k.

^bTo compute the free energy of k, $G\left(k\right)$, we integrated $G\left(C_d,C_{nn}\right)$ within the interval $\left[G_{k,\mathit{min}},G_{k,\mathit{min}}+\delta \right]$. For all states $\delta =RT=0.6$ kcal/mol.

^cTransition from states k to l crosses the free energy barrier $\Delta G^{†}=G_{k,\mathit{min}}^{†}-G\left(k\right)$.