Table 2.
Structural restraints and statistics for the ensemble of 20 lowest-energy structures of maximin H6 in DPC and SDS micelles.
| DPC | SDS | |
|---|---|---|
| Restraints | ||
| Intraresidue NOEs | 155 | 126 |
| Sequential NOEs (i to i + 1) | 66 | 70 |
| Medium range NOEs (i to i+2,3,4) | 50 | 48 |
| Total NOEs | 271 | 244 |
| Dihedral-angle restraints | 12 | 15 |
| Structural statistics | ||
| Rmsd for backbone atoms (residues 4–17) | 0.20 | 0.24 |
| Rmsd for all atoms (residues 4–17) | 0.97 | 0.78 |
| Rmsd for backbone atoms (residues 1–20) | 0.46 | 0.52 |
| Rmsd for all atoms (residues 1–20) | 1.36 | 1.35 |
| Number of NOE violations > 0.5 Å | 0 | 0 |
| Number of dihedral angle violations > 5° | 0 | 0 |
| Rmsd for covalent bonds (Å) | 0.004 ± 0.0002 | 0.003 ± 0.0001 |
| Rmsd for covalent angles (°) | 0.58 ± 0.02 | 0.53 ± 0.01 |
| Rmsd for improper angles (°) | 0.43 ± 0.03 | 0.28 ± 0.02 |
| Residues in most favored regions of Ramachandran plot (%) | 91.7 | 80.6 |
| Residues in additional allowed regions of Ramachandran plot (%) | 8.3 | 19.4 |
| Residues in generously allowed regions of Ramachandran plot (%) | 0.0 | 0.0 |
| Residues in disallowed regions of Ramachandran plot (%) | 0.0 | 0.0 |
| Energies (kcal/mol) | ||
| Total | 117.0 ± 3.6 | 60.6 ± 2.7 |
| Bond | 3.9 ± 0.4 | 2.2 ± 0.2 |
| Angle | 28.4 ± 1.8 | 23.5 ± 0.9 |
| Improper | 3.9 ± 0.6 | 1.6 ± 0.3 |
| Van der Waals | 35.0 ± 2.5 | 13.8 ± 1.2 |
| NOE | 28.9 ± 2.9 | 13.8 ± 1.1 |
| Dihedral | 0.2 ± 0.1 | 1.1 ± 0.2 |