Table 1.
Properties of the aggregate TS ensemble of 183 proteins relative to the aggregate native-state ensemble
| Property | Fold class |
|||
|---|---|---|---|---|
| All | All-α | All-β | Mixed α/β | |
| Total contacts | 0.79 (0.05) | 0.82 (0.05) | 0.77 (0.07) | 0.79 (0.04) |
| Native contacts | 0.75 (0.07) | 0.80 (0.08) | 0.70 (0.09) | 0.75 (0.06) |
| Nonnative contacts | 1.16 (0.35) | 1.14 (0.40) | 1.25 (0.43) | 1.13 (0.27) |
| Hydrogen bonds | 0.80 (0.09) | 0.86 (0.07) | 0.74 (0.10) | 0.80 (0.07) |
| Hydrophobic contacts | 0.73 (0.04) | 0.74 (0.05) | 0.73 (0.06) | 0.73 (0.04) |
| Other contacts | 0.82 (0.04) | 0.84 (0.04) | 0.80 (0.05) | 0.82 (0.04) |
| % α-structure (ϕ,ψ) | 0.79 (0.10) | 0.80 (0.10) | 0.77 (0.15) | 0.80 (0.08) |
| % β-structure (ϕ,ψ) | 1.06 (0.21) | 1.29 (0.31) | 0.96 (0.12) | 0.99 (0.07) |
| MC SASA | 1.35 (0.11) | 1.31 (0.10) | 1.38 (0.16) | 1.37 (0.10) |
| SC SASA | 1.26 (0.08) | 1.24 (0.08) | 1.26 (0.10) | 1.28 (0.07) |
| Total SASA | 1.28 (0.08) | 1.25 (0.07) | 1.28 (0.10) | 1.30 (0.08) |
| Cα RMSD | 1.85 (0.57) | 1.81 (0.63) | 1.93 (0.67) | 1.79 (0.47) |
| Cα radius of gyration | 1.09 (0.05) | 1.09 (0.06) | 1.10 (0.06) | 1.09 (0.05) |
| CONGENEAL Score | 1.90 (0.44) | 1.81 (0.45) | 2.03 (0.56) | 1.88 (0.37) |
For each property, the ratio of the mean value over the TS ensemble to the mean over the 298 K simulation (<xTS>/<xN>) was calculated. The values given in this table are the mean of <xTS>/<xN> over all proteins, with the SD in parentheses. MC, main chain; SC, side chain.