Table 1.
Structure statistics for AAH26994.1
| RMSD (Å) with respect to mean: | |
| Heavy backbone atoms (residues 4–98) | 0.55 ± 0.11 |
| All heavy atoms (residues 4–98) | 1.22 ± 0.19 |
| No. of experimental restraints | |
| Intra-residue NOEs | 1039 |
| Inter-residue sequential NOEs (|i–j| = 1) | 296 |
| Inter-residue medium range NOEs (1<|i–j|<5) | 655 |
| Inter-residue long range NOEs (|i–j|>4) | 229 |
| Total NOEs | 2219 |
| Dihedral angle restraints | 96 |
| H-bond restraints | 46 |
| Restraint violationsa | |
| NOE distances with violations >0.3 Å | 3.2 ± 0.9 |
| Dihedrals with violations >3° | 1.07 ± 0.17 |
| RMSD for experimental restraintsb | |
| All distance restraints (2315) (Å) | 0.037 ± 0.008 |
| Torsion angles (96) (°) | 1.07 ± 0.17 |
| CNS energies from SAc | |
| Fvdw (kcal mol−1) | −950 ± 32 |
| Felec (kcal mol−11)d | −3610 ± 102 |
| RMSD (Å) from idealized covalent geometry | |
| Bonds (°) | 0.0045 ± 0.00 |
| Angles (°) | 0.62 ± 0.02 |
| Impropers (°) | 1.76 ± 0.07 |
| Ramachandran analysis (residues 1–101) | |
| Residues in the favored region (%) | 75.0 |
| Residues in additional allowed regions (%) | 18.5 |
| Residues in generously allowed regions (%) | 3.72 |
| Residues in disallowed regions (%) | 2.8 |
Based on the 20 best structures and obtained by simulated annealing in CNS followed by refinement in explicit water using NOE distance restraints, dihedral angle restraints, bonds, angles, impropers, dihedral angle, van der Waals, and electrostatic energy terms.
aNo distances were violated by >0.5 Å, and no dihedral angle restraints were violated by >5°.
b The number of each class of experimental restraints is given in parentheses.
c Force constants were described in Materials and Methods.
d The Lennard-Jones 6–12 and coulomb energy terms were calculated within CNS using the OPLS nonbonded parameters (as described in Materials and Methods).