Table 2.
Structural statistics for the final 20 structures of LPcin-I and LPcin-II
| LPcin-I | LPcin-II | |
|---|---|---|
| Number of experimental restraints | ||
| NOE distance restraints | 336 | 234 |
| Hydrogen bond restraints | 32 | 22 |
| Torsion angle restraints | 42 | 26 |
| Number of violations | ||
| NOE > 0.3 (Å) | 0 | 0 |
| Dihedral angle > 0.5 (°) | 0 | 0 |
| Energies (kcal/mol) | ||
| Etotal | −1013.70 ± 48.72 | −774.97 ± 40.67 |
| Ebond | 0.67 ± 0.02 | 0.45 ± 0.07 |
| Eangle | 12.42 ± 0.37 | 9.92 ± 0.27 |
| Eimproper | 0.77 ± 0.12 | 0.52 ± 0.05 |
| Edihed | 140.24 ± 2.08 | 109.39 ± 1.57 |
| Evdw | −237.96 ± 3.46 | −186.13 ± 3.60 |
| Eelec | −929.83 ± 49.48 | −679.11 ± 41.36 |
| ENOE | 2.91 ± 1.53 | 0.98 ± 0.27 |
| Root mean-square deviations (RMSD) from experimental restraints | ||
| NOE (Å) | 0.012 ± 0.003 | 0.09 ± 0.001 |
| Torsion angle (°) | 0.025 ± 0.038 | 0.131 ± 0.092 |
| RMSD from the idealized geometry | ||
| Bonds (Å) | 0.001 ± 0.000 | 0.001 ± 0.000 |
| Bond angles (°) | 0.294 ± 0.004 | 0.291 ± 0.004 |
| Improper angles (°) | 0.142 ± 0.011 | 0.127 ± 0.007 |
| Ramachandran plot (%)∗ | ||
| Most favored | 88.7 | 81.0 |
| Additionally allowed | 8.5 | 13.8 |
| Generously allowed | 1.5 | 4.0 |
| Disallowed† | 1.3 | 1.2 |
| RMSD of well-ordered region (Å)‡ | ||
| Backbone | 0.44 | 0.30 |
| Heavy atoms | 1.28 | 1.16 |
∗
As determined y PROCHECK-NMR.
†
Disallowed regions were from the seven lysine residues in the disordered region in LPcin-I and from five lysines in LPcin-II.
‡
RMSD was calculated by using the software MOLMOL (27) for the well-ordered residues of LPcin-I (Thr-2–Thr-23) and LPcin-II (Tyr-3–Thr-17).