Table 1. Structural statistics for αIIb and β3 tails.
| αIIb | β3 | ||
|---|---|---|---|
| NOE distance constraints | |||
| All | 198 | 926 | |
| Sequential (|i - j| = 1) | 53 | 306 | |
| Medium (1 <|i - j| ≤ 5) | 28 | 218 | |
| Long range (|i - j| > 5) | 0 | 13 | |
| Intraresidue | 117 | 399 | |
| Largest rms deviation from experimental distance restraint, Å | 0.109 ± 0.008 | 0.077 ± 0.007 | |
| rms deviation from idealized covalent geometry | |||
| Bonds, Å | 0.010 ± 0.004 | 0.009 ± 0.001 | |
| Angles, ° | 1.406 ± 0.048 | 1.102 ± 0.013 | |
| Impropers, ° | 0.953 ± 0.090 | 2.082 ± 0.010 | |
| EL-J (kcal·mol-1)* | -26.4 ± 7.5 | -30.1 ± 4.68 | |
| procheck (Ramachandran plot) | |||
| Residues in allowed regions, % | 100 | 100 | |
| Most favored regions, % | 57.9 | 87.2 | |
| Additionally allowed regions, % | 41.4 | 12.0 | |
| Generously allowed regions, % | 0.7 | 0.0 | |
| Disallowed regions, % | 0.0 | 0.0 | |
| Average rmsd to the mean structure | Residues 990-997 | Residues 717-733 | Residues 744-756 |
| Backbone, Å | 0.23 ± 0.13 | 0.35 ± 0.11 | 0.31 ± 0.14 |
| Heavy atoms, Å | 1.31 ± 0.23 | 1.11 ± 0.18 | 0.80 ± 0.17 |
Statistics were derived from the ensemble of 20 final simulated annealing structures.
*
EL-J is the Lennard-Jones van der Waals energy value calculated with the charmm (Accelrys, San Diego) empirical energy function and is not included in the target function for simulated annealing or restrained minimization.