TABLE 4.
Cluster assignments for AMBER-99φ equilibrium helix-coil ensembles at 305 K
| Cluster | Ns | N | Nc | Rg (Å) | %eq | ΔGeq (kcal/mol) | %99 | %94 | %GS |
|---|---|---|---|---|---|---|---|---|---|
| 1 | 0 | 0 | 0 | 8.35 | 6.395 | 0 | 85.912 | 0.400 | ∼0 |
| 2 | 1 | 3.572 | 3.572 | 8.858 | 28.083 | −0.897 | 13.279 | 7.408 | 0.014 |
| 3 | 1 | 12.086 | 12.086 | 9.943 | 16.981 | −0.592 | 0.031 | 38.234 | 79.335 |
| 4 | 2 | 5.140 | 3.516 | 9.005 | 23.422 | −0.787 | 0.076 | 11.213 | 0.070 |
| 5 | 2 | 10.822 | 7.930 | 9.673 | 18.319 | −0.638 | 0.005 | 35.783 | 20.011 |
| 6 | 3 | 4.360 | 2.065 | 9.278 | 1.736 | 0.790 | 0.012 | 0.691 | ∼0 |
| 7 | 3 | 7.180 | 3.923 | 9.523 | 2.935 | 0.472 | 0.002 | 2.672 | 0.051 |
| 8 | 3 | 10.326 | 6.224 | 9.951 | 1.917 | 0.730 | 0 | 3.395 | 0.508 |
| 9 | 4 | 5.566 | 2.200 | 7.737 | 0.036 | 3.139 | ∼0 | 0.041 | ∼0 |
| 10 | 4 | 5.817 | 2.265 | 10.279 | 0.102 | 2.508 | 0 | 0.054 | ∼0 |
| 11 | 4 | 8.354 | 4.007 | 10.073 | 0.074 | 2.703 | 0 | 0.110 | ∼0 |
| 12 | 5 | 5.750 | 1.750 | 9.60 | 0.001 | 5.311 | 0 | ∼0 | ∼0 |