Table 1.
NMR distance and dihedral constraints | |
Distance constraints | 1251 |
Hydrogen bond constraints | 60 |
Total dihedral angle restraints | 310 |
Structure statistics | |
Violations, mean (SD) | |
Target function (Å2) | 0.73 (0.14) |
Distance constraints (Å) | 0.01 (0.0007) |
Max. distance constraint violation (Å) | 0.21 (0.03) |
Dihedral angle constraints (°) | 0.21 (0.0337) |
Max. dihedral angle violation (°) | 2.14 (0.46) |
AMBER physical energies (kcal/mol) after energy minimization | −831.30 (72.24) |
Deviations from idealized geometry | |
Bond lengths (Å) | 0.00562 (0.00019) |
Bond angles (°) | 1.55700 (0.06497) |
Mean global r.m.s.d. (Å) | |
Backbone atoms (residues 3–56) | 0.73 (0.23) |
Heavy atoms (residues 3–56) | 1.84 (0.28) |