TABLE 2.

Energies and structural statistics for the family of 20 lowest energy structures with highest overall MolProbity score

Energies (kcal/mol)
Overall	−602.9 ± 12.56
Bonds	2.83 ± 0.243
Angles	13.1 ± 1.23
Improper	3.45 ± 0.553
van der Waals	−78.1 ± 4.52
NOE	8.05 ± 0.781
cDih	0.351 ± 0.233
Dihedral	103.6 ± 2.959
Electrostatic	−656.2 ± 15.43
MolProbity statistics
Clashes (>0.4 Å/1000 atoms)	6.76 ± 3.76
Poor rotamers	0.278 ± 1.24
Ramachandran outliers	0.00 ± 0.00%
Ramachandran favored	100.00 ± 0.00%
MolProbity score	1.32 ± 0.266
MolProbity score percentilea	97.2 ± 2.43
Residues with bad bonds	0.00 ± 0.00
Residues with bad angles	0.00 ± 0.00
Atomic r.m.s.d.
Mean global backbone	0.34 ± 0.14 Å
Mean global heavy	1.54 ± 0.28 Å
Distance restraints
Intraresidue (i − j = 0)	0
Sequential (|i − j| = 1)	72
Medium range (|i − j| <5)	36
Long range (|i − j| >)	11
Hydrogen bonds	12 (for 6 H-bonds)
Total	131
Dihedral angle restraints
φ	16
χ1	8
Total	24
Violations from experimental restraints
Total NOE violations exceeding 0.2 Å	0
Total dihedral violations exceeding 3.0°	3 (highest 3.33)

^a 100th percentile is the best among structures of comparable resolution; 0th percentile is the worst.