TABLE 4.

Energies and structural statistics for the 20 lowest energy TxIB structures

Based on structures with highest overall MOLPROBITY score (23).

Structure data
Energies (kcal/mol)
Overall	−422.22 ± 29.70
Bonds	6.24 ± 0.50
Angles	23.36 ± 1.94
Improper	6.91 ± 1.32
Van der Waals	−42.05 ± 3.80
NOE	0.09 ± 0.01
cDih	0.14 ± 0.18
Dihedral	68.65 ± 0.95
Electrostatic	−485.57 ± 29.72
MolProbity statistics
Clashes (>0.4 Å/1000 atoms)	12.22 ± 6.10
Poor rotamers	0.67 ± 2.05
Ramachandran outliers (%)	0.00 ± 0.00
Ramachandran favored (%)	100 ± 0
MolProbity score	1.59 ± 0.20
MolProbity score percentilea	91.45 ± 5.34
Residues with bad bonds	0.00 ± 0.00
Residues with bad angles	0.00 ± 0.00
Atomic root mean square deviation (Å)
Mean global backbone (residues 2–16)	0.70 ± 0.21
Mean global heavy (residues 2–16)	1.29 ± 0.25
Experimental data
Distance restraints	133
Dihedral restraints	7
Total NOE violations exceeding 0.2 Å	0
Total dihedral violations exceeding 2.0°	2 (highest 2.271)

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