Table 1 Statistics on geometry, energy and NMR data of the EETI-II and lin-MCoTI solution structures
lin-MCoTIa | EETI-IIa | |
|---|---|---|
Experimental constraints | ||
Distancesb | ||
short | 78 | 71 |
medium & long range | 167 | 122 |
Dihedralsc | ||
Phi -90/-40° | 17, 18 | 17, 18, 22 |
Phi -160/-80° | 10, 14, 15, 20, 25, 31 | 10, 12, 14, 15, 20, 24, 25, 26, 29, 31 |
Chi1 120/270° | 7, 26 | 7,26 |
Chi1 -120/0° | 17, 20, 24, 31, 32 | 17, 19, 20, 24, 31, 32 |
Chi1 0/120° | 14,29 | 29 |
Constraint violations d | ||
Distances | ||
number > 0.2 Å | 0 | 0 |
number < 0.2 Å | 6.8 (0.7) | 2.9 (0.9) |
maximum (Å) | 0.17 (0.02) | 0.15 (0.02) |
Dihedral | ||
number > 2° | 0 | 0 |
AMBER energies (kcal mol -1 ) | ||
Bond | 15.15 (0.24) | 13.51 (0.33) |
Angle | 42.8 (1.3) | 39.90 (1.48) |
Dihedral | 238.9 (1.2) | 224.2 (2.3) |
van der Waals | -177 (1.8) | -163.9 (2.2) |
Electrostatic | -1494.5 (17) | -1738.5 (34) |
Generalized Born | -727.2 (14.3) | -446.0 (30.8) |
Surface based | 10.7 (0.2) | 10.7 (0.3) |
Total AMBER | -827.3 (2.5) | -799.6 (2.0) |
Constraint | 3.08 (0.29) | 1.67 (0.23) |
PROCHECK statistics | ||
Residues in most favored regions (A, B, L) | 91.1% | 95.1% |
Residues in additional allowed regions (a, b, l, p) | 8.9% | 4.9% |
Deviations from ideal geometry | ||
Bond | 0.010 (10-4) | 0.010 (10-4) |
Angle | 1.88 (0.032) | 1.89 (0.040) |