Table 1.
SA (20 Structures) | <SA>r | |
Restraint RMSD | ||
Distance restraints [Å] | ||
All (1097) | 0.023 | 0.018 |
Intra-Residue NOEs (494) | 0.017 | 0.011 |
Sequential NOEs (272) | 0.034 | 0.026 |
Medium-range NOEs (133) | 0.023 | 0.023 |
Long-range NOEs (168) | 0.019 | 0.015 |
H-bonds (30) | 0.006 | 0.012 |
Dihedral restaints ([°], 68) | 0.098 | 0.096 |
3J(HNHα) restraints ([Hz], 42) | 0.906 | 0.817 |
Deviations from ideal covalent geometry | ||
Bonds [Å] | 0.002 | 0.002 |
Angles [°] | 0.561 | 0.532 |
Structure quality indicatorsa | ||
Ramachandran map regions [%] | 82.8/9.6/4.9/2.6 | 82.9/13.2/2.6/1.3 |
SA: the final set of 20 simulated annealing structures; <SA>r: the structure obtained by regularizing the mean structure of SA under experimental restraints. The numbers in brackets represent the number of restraints of each type.
a Structural quality indicators were determined with the program PROCHECK (version 3.4, Laskowski et al. 1993). Percentages are shown for residues in most favored/additionally allowed/generously allowed/disallowed regions of the Ramachandran map.