Table 1.

Structural statistics and rms deviation

Structural statistics	〈SA〉*
rmsd from experimental distance restraints, Å	0.046  ±  0.001
rmsd from experimental dihedral restraints, degree	0.87  ±  0.10
rmsd from idealized covalent geometry:
Bonds, Å	0.004  ±  0.000
Angles, degree	0.73  ±  0.01
Impropers, degree	0.59  ±  0.01
x-plor potential energies, kcal⋅mol−1
EL-J†	−492.1  ±  48.1
Etot	430.7  ±  12.5
Erepel‡	44.2  ±  5.1
Eimp	36.3  ±  1.8
Enoe	120.3  ±  6.7
Ecdih	3.8  ±  0.8

^*〈SA〉 is the ensemble of 20 NMR structures of the complex. 

^†The Lennard–Jones potential was not used during the refinement stage. 

^‡The x-plor Frepel function was used to simulate van der Waals interactions with atomic radii set to 0.75 times their charmm (34) values.