Pr

1
Number of constraints NOE distance constraints Hydrogen bonds Dihedral constraints 985 41 65
Number of violations NOE distance gt 0.5 Å Dihedral restraints gt 10 0.1 0.3 0.05 0.2
R.m.s.d. from idealized covalent geometry Bonds (Å) Angles () Impropers () 0.0158 0.0001 3.04 0.04 2.0 0.2
R.ms.d. on restraints Distance (Å) Dihedral () 0.031 0.002 0.9 0.2
Energy (kcal/mol) Van der Waals Electrostatic -148.8 26 -653 41
Ramachandran plot (residues 761-896) Most favoured regions () Additional allowed regions () Generously allowed regions () Disallowed region () Coordinate precision (residues 761-896) Backbone (Å) Heavy atoms (Å) 75 20 3.2 1.8 1.7 0.3 2.6 0.3
The van der Waals energy is calculated with a
Lennard-Jones potential. The electrostatic energy
is calculated with no net charge on side chain
atoms and a distance-gated dielectric constant.
CHARMM2 parameters were used. except the
unassigned region, 775-776, 788, 793-797,
823-828, 831, 895-896.
Table 1
2
Number of constraints NOE distance constraints Hydrogen bonds Dihedral constraints Distance constraints 985 44 65 2
Number of violations NOE distance gt 0.5 Å Dihedral restraints gt 10 0.1 0.3 0.05 0.2
R.m.s.d. from idealized covalent geometry Bonds (Å) Angles () Impropers () 0.0161 0.0002 3.11 0.05 2.1 0.1
R.ms.d. on restraints Distance (Å) Dihedral () 0.033 0.002 1.0 0.3
Energy (kcal/mol) Van der Waals Electrostatic -166 18 -666 41
Ramachandran plot (residues 761-896) Most favoured regions () Additional allowed regions () Generously allowed regions () Disallowed region () Coordinate precision (residues 761-896) Backbone (Å) Heavy atoms (Å) 74 21 3.5 1.5 1.5 0.2 2.3 0.3
The van der Waals energy is calculated with a
Lennard-Jones potential. The electrostatic energy
is calculated with no net charge on side chain
atoms and a distance-gated dielectric constant.
CHARMM2 parameters were used. except the
unassigned region, 775-776, 788, 793-797,
823-828, 831, 895-896.
Table 2
3
Figure S1
4
Figure S1
5
Figure S2
6
Figure S2
7
Figure S3
8
Figure S4