Table 2 Energy – feature correlation coefficients. Correlation between energy and selected features of the sets. Correlation coefficients are listed for the sum of contact energy and overall G-Factor from Procheck (contact + pc), the FRST energy (FRST), the molecular mechanics energy (MM), molecular mechanics/generalized Born surface area energy (MM/GBSA) and molecular mechanics/Poisson-Boltzmann surface area energy (MM/PBSA). Selected features are: hydrophobic solvent accessible surface area (H-SASA), radius of gyration (r. gyr.), number of residues in α- or 310-helices (hel. res.), number of hydrogen bonds (n. H-bonds). The upper table reports correlation coefficients for the pooled set. The lower table reports the correlation coefficient averaged over the sets NATIVE, F1, F3, F4, F7.
Energy | H-SASA | r. gyr. | hel. res. | H-bonds |
|---|---|---|---|---|
contact + pc | 0.671 | 0.305 | -0.771 | 0.575 |
FRST | 0.402 | 0.014 | -0.797 | 0.597 |
MM | 0.365 | 0.282 | -0.197 | 0.074 |
MM/GBSA | 0.618 | 0.273 | -0.756 | 0.535 |
MM/PBSA | 0.719 | 0.460 | -0.621 | 0.421 |
Energy | H-SASA | r. gyr. | hel. res. | H-bonds |
contact + pc | 0.466 ± 0.162 | 0.340 ± 0.213 | 0.077 ± 0.203 | -0.051 ± 0.180 |
FRST | -0.065 ± 0.115 | -0.092 ± 0.126 | -0.097 ± 0.180 | 0.016 ± 0.106 |
MM | 0.278 ± 0.103 | 0.488 ± 0.088 | -0.062 ± 0.097 | -0.020 ± 0.116 |
MM/GBSA | 0.290 ± 0.140 | 0.256 ± 0.152 | 0.019 ± 0.248 | 0.005 ± 0.088 |
MM/PBSA | 0.533 ± 0.129 | 0.548 ± 0.148 | 0.078 ± 0.185 | -0.056 ± 0.071 |