Table 2.
Model quality statistics at the best-fit frame of the density-guided simulation trajectories (n = 3) in solution, DDM, and POPC
| Replicate | Ramachandran outliers (%) | Favored (%) | Rotamer outliers (%) | C-β deviations | Clashscore | RMS (bonds) | RMS (angles) | MolProbity score |
|---|---|---|---|---|---|---|---|---|
| Solution I | 0.56 | 94.43 | 1.77 | 83.0 | 0.47 | 0.372 | 3.39 | 1.23 |
| Solution II | 0.48 | 94.51 | 2.39 | 73.0 | 0.32 | 0.0379 | 3.41 | 1.28 |
| Solution III | 0.72 | 94.27 | 2.08 | 87.0 | 0.63 | 0.0403 | 3.46 | 1.34 |
| DDM I | 0.91 | 92.44 | 3.6 | 91.0 | 0.16 | 0.033 | 3.45 | 1.46 |
| DDM II | 1.0 | 93.43 | 3.39 | 109.0 | 0.95 | 0.033 | 3.45 | 1.62 |
| DDM III | 0.75 | 93.85 | 3.7 | 111.0 | 0.64 | 0.0329 | 3.44 | 1.55 |
| POPC I | 0.42 | 93.85 | 3.17 | 82.0 | 0.37 | 0.04 | 3.28 | 1.43 |
| POPC II | 0.91 | 93.77 | 3.49 | 85.0 | 0.37 | 0.0383 | 3.37 | 1.46 |
| POPC III | 0.67 | 93.02 | 3.28 | 90.0 | 0.05 | 0.0417 | 3.47 | 1.36 |
| 1MAL | 0.48 | 91.41 | 15.29 | 27 | 19.68 | 0.0201 | 2.19 | 3.20 |