Table 1. MSM properties of the Lchα, Bliα and Lchβ peptides.
Occupation of each state πi; root mean square deviation, RMSD; average escape time, te; free energy differences between states, ΔGij calculated with respect to the most occupied state; entropy, S; average of the dipolar moment, <μ>. Standard errors associated with each quantity are indicated in gray.
| Macrostate | πi | RMSD (Å) | te (ns) | ΔGi,/kBT | S/kB | <μ> (D) |
|---|---|---|---|---|---|---|
| Lchα | ||||||
| A1 | 0.047 ± 0.005 | 5.3± 1.3 | 30.0 ± 4.0 | 1.51 ± 0.02 | 0.194 ± 0.010 | 86.3 ± 22 |
| A2 | 0.017 ± 0.003 | 2.3 ± 0.5 | 11.0 ± 0.4 | 2.55 ± 0.14 | 0.068 ± 0.009 | 104.0 ± 17 |
| A3 | 0.009 ± 0.002 | 3.4 ± 1.7 | 2.3 ± 0.01 | 3.16 ± 0.01 | 0.042 ± 0.07 | 57.8 ± 24 |
| A4 | 0.024 ± 0.003 | 5.2 ± 0.9 | 6.0 ± 0.6 | 2.18 ± 0.01 | 0.095 ± 0.008 | 82.1 ± 18 |
| B | 0.053 ± 0.005 | 5.1 ± 1.2 | 11.8 ± 0.7 | 1.39 ± 0.02 | 0.188 ± 0.021 | 92.7 ± 18 |
| C1 | 0.054 ± 0.005 | 5.8 ± 1.0 | 4.5 ± 0.1 | 1.38 ± 0.02 | 0.157 ± 0.01 | 63.0 ± 27 |
| C2 | 0.212 ± 0.010 | 7.3 ± 0.9 | 25.1 ± 6.0 | 0.00 | 0.552 ± 0.006 | 74.2 ± 21 |
| C3 | 0.136 ± 0.08 | 7.1 ± 0.9 | 27.8 ± 0.2 | 0.64 ± 0.04 | 0.362 ± 0.008 | 67.3 ± 21 |
| C4 | 0.072 ± 0.006 | 2.8 ± 0.9 | 143.0 ± 50.0 | 1.09 ± 0.03 | 0.189 ± 0.010 | 95.4 ± 15 |
| C5 | 0.088 ± 0.007 | 4.9 ± 0.5 | 59.0 ± 12.0 | 0.88 ± 0.03 | 0.214 ± 0.010 | 75.1 ± 16 |
| D1 | 0.051 ± 0.005 | 6.4 ± 1.0 | 5.0 ± 0.1 | 1.42 ± 0.02 | 0.240 ± 0.01 | 53.4 ± 23 |
| D2 | 0.099 ± 0.007 | 6.5 ± 0.8 | 4.0 ± 0.1 | 0.77 ± 0.03 | 0.297 ± 0.009 | 49.8 ± 17 |
| D3 | 0.056 ± 0.005 | 5.9 ± 0.8 | 3.0 ± 0.1 | 1.34 ± 0.02 | 0.189 ± 0.009 | 55.7 ± 19 |
| D4 | 0.028 ± 0.004 | 4.3 ± 0.8 | 55.0 ± 12.0 | 2.04 ± 0.02 | 0.094 ± 0.01 | 70.8 ± 15 |
| Bliα | ||||||
| A | 0.147 ± 0.009 | 8.0 ± 1.2 | 4.7 ± 0.2 | 0.11 ± 0.05 | 0.501 ± 0.008 | 66.3 ± 21 |
| B1 | 0.130 ± 0.008 | 6.1 ± 1.1 | 8.0 ± 0.5 | 1.45 ± 0.05 | 0.389 ± 0.008 | 67.9 ± 22 |
| B2 | 0.164 ± 0.009 | 4.3 ± 0.9 | 7.2 ± 0.4 | 0.00 | 0.414 ± 0.007 | 81.0 ± 20 |
| B3 | 0.097 ± 0.007 | 6.7 ± 0.8 | 5.4 ± 0.8 | 0.53 ± 0.04 | 0.292 ± 0.009 | 82.1 ± 17 |
| C1 | 0.052 ± 0.005 | 6.5 ± 0.5 | 16.7 ± 1.4 | 1.15 ± 0.03 | 0.186 ± 0.010 | 58.6 ± 18 |
| C2 | 0.029 ± 0.004 | 4.2 ± 1.0 | 8.1 ± 0.3 | 1.73 ± 0.02 | 0.121 ± 0.010 | 59.0 ± 19 |
| D | 0.119 ± 0.008 | 5.6 ± 0.8 | 6.6 ± 0.3 | 0.32 ± 0.04 | 0.185 ± 0.009 | 65.3 ± 22 |
| E | 0.147 ± 0.009 | 5.0 ± 1.2 | 11.1 ± 1.0 | 0.11 ± 0.05 | 0.381 ± 0.008 | 75.0 ± 17 |
| F | 0.148 ± 0.009 | 6.2 ± 0.9 | 40.0 ± 12.0 | 0.10 ± 0.05 | 0.517 ± 0.008 | 90.3 ± 16 |
| Lchβ | ||||||
| A | 0.534 ± 0.006 | 7.2 ± 0.9 | 7.8 ± 0.8 | 0.00 | 1.142 ± 0.006 | 74.3 ± 24 |
| B | 0.078 ± 0.009 | 6.9 ± 0.8 | 4.9 ± 0.1 | 1.92 ± 0.03 | 0.238 ± 0.009 | 70.3 ± 20 |
| C | 0.074 ± 0.005 | 7.2 ± 1.4 | 4.5 ± 0.1 | 1.98 ± 0.01 | 0.258 ± 0.014 | 69.7 ± 16 |
| D | 0.041 ± 0.009 | 5.5 ± 1.6 | 41.0 ± 7.0 | 2.57 ± 0.09 | 0.160 ± 0.011 | 92.2 ± 18 |
| E | 0.149 ± 0.009 | 8.8 ± 1.1 | 37.0 ± 10.0 | 1.28 ± 0.02 | 0.507 ± 0.008 | 57.9 ± 19 |
| F1 | 0.087 ± 0.007 | 8.8 ± 0.4 | 173.1 ± 89.0 | 1.81 ± 0.01 | 0.254 ± 0.01 | 122.8 ± 13 |
| F2 | 0.039 ± 0.004 | 1.4 ± 0.4 | 78.3 ± 23.0 | 2.62 ± 0.01 | 0.126 ± 0.009 | 123.5 ± 15 |