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