Table 1.

Structural statistics of the 10 lowest energy structures of the UBA domain

Conformational restraints
NOE distance restraints
Total		1,824
Intra-residue (|i–j| = 0)		565
Sequential (|i–j| = 1)		410
Medium range (2 ≤ |i–j| < 5)		410
Long range (|i–j| ≥ 5)		435
Unambiguous restraints		1,820
Ambiguous restraints		4
Backbone hydrogen bonds		40
Residual violations		Average number per residue
Distance restraints > 0.3 Å		0
Distance restraints > 0.5 Å		0
RMSD from standard geometry
Bond lengths (Å)		0.0052 ± 0.0002
Bond angles (degrees)		0.66 ± 0.02
Impropers (degrees)		1.90 ± 0.10
Energies
NOE		63 kcal/mol ± 6
Van der Waals		−455 kcal/mol ± 5
Electrostatic		−2,029 kcal/mol ± 30
Ramachandran Maps
Residues in most favored regions (M549-S593)		93.5%
Residues in additional allowed regions (M549-S593)		5.7%
Average RMSD	Backbone (Å)	All non-hydrogens (Å)
UBA domain (M549-S593)	0.36 ± 0.08	0.89 ± 0.10

RMSD root mean square deviation