Table 2.
Scoring functions obtained for the best ranking RhlAPa models calculated by homology modeling.
| Tool/Model | I-Tasser | Robetta | SWISS-MODEL |
|---|---|---|---|
| Rampagea | |||
| AA in favored regions (%) | 79.5 | 94.9 | 89.3 |
| AA in allowed regions (%) | 14.7 | 4.1 | 8.9 |
| AA in outlier regions (%) | 5.8 | 1 | 1.9 |
| SolVXb | −31.2 | −129 | −68.3 |
| Verify3Dc (%) | 77.97 Warning |
90.85 Pass |
83.46 Pass |
| ERRATd (%) | 93.031 | 94.386 | 85.714 |
| PROCHECK (errors) | 23 | 18 | 27 |
| ANOLEA,GROMOSe (%) | 2 | 1 | 3 |
| QMEAN6 scoref | 0.62 | 0.742 | 0.627 |
a
Percentage of amino acid residues (AA) in favored, allowed, or outlier regions.
b
Solvation index: more negative values illustrate better structural packing, typically correlating with better model validation.
c
Percentage of amino acid residues in favored conformations, according to their local environment.
d
Percentage of residues with <95% confidence of statistical rejection compared to highly refined experimental structures.
e
Relative ranking of the best three models considering combined simulation outcomes performed using ANOLEA and GROMOS.
f
Absolute QMEAN6 quality score, ranging from 0 to 1 (higher value = higher model reliability).