Structural statistics:
str target upper limits van der Waals RDCs
function # rms max # sum max # rms max
1 8.95 16 0.0028 0.12 13 7.7 0.65 5 0.0782 0.61
2 8.61 19 0.0029 0.11 13 7.6 0.65 4 0.0889 0.61
3 8.98 24 0.0029 0.13 12 7.7 0.65 7 0.1003 0.69
4 8.99 17 0.0034 0.15 13 7.5 0.65 8 0.0959 0.67
5 9.05 20 0.0030 0.11 13 7.9 0.65 5 0.0857 0.76
6 8.32 25 0.0035 0.15 13 7.7 0.65 4 0.0627 0.35
7 8.67 20 0.0028 0.12 13 8.2 0.65 10 0.1020 0.57
8 9.12 23 0.0036 0.14 12 8.0 0.65 8 0.1017 0.57
9 8.82 23 0.0040 0.14 13 8.1 0.65 5 0.0747 0.49
10 8.82 24 0.0044 0.20 13 8.0 0.65 7 0.1106 0.84
11 9.18 30 0.0042 0.18 13 8.2 0.65 7 0.0863 0.49
12 9.40 20 0.0028 0.11 13 8.3 0.65 12 0.1058 0.48
13 9.23 25 0.0034 0.14 12 8.5 0.65 8 0.0750 0.36
14 8.62 17 0.0038 0.18 12 8.8 0.65 9 0.1184 0.64
15 9.59 22 0.0028 0.13 12 7.4 0.65 8 0.0940 0.51
16 8.28 21 0.0030 0.11 13 7.8 0.65 7 0.0641 0.32
17 9.04 28 0.0033 0.12 12 8.0 0.65 6 0.0796 0.58
18 8.34 16 0.0028 0.12 13 8.2 0.65 8 0.1837 1.47
19 9.09 21 0.0035 0.18 13 8.0 0.65 4 0.0565 0.39
20 9.09 26 0.0040 0.18 13 8.0 0.65 6 0.1728 1.56
Ave 8.91 22 0.0033 0.14 13 8.0 0.65 7 0.0968 0.65
+/- 0.34 4 0.0005 0.03 0 0.3 0.00 2 0.0315 0.32
Min 8.28 16 0.0028 0.11 12 7.4 0.65 4 0.0565 0.32
Max 9.59 30 0.0044 0.20 13 8.8 0.65 12 0.1837 1.56
Cut 0.02 0.20 0.20
Constraints violated in 6 or more structures:
# mean max. 1 5 10 15 20
Upper HB ILE 27 - QG2 ILE 51 4.86 13 0.02 0.04 +++ +*+ + ++ ++ ++ peak 5733
Upper QG2 ILE 27 - H MET 50 4.81 20 0.06 0.09 +++*++++++++++++++++ peak 5658
Upper QD1 ILE 27 - HB ILE 51 3.41 10 0.02 0.03 *+ + ++ +++++ peak 4978
Upper HB3 PHE 34 - QG2 ILE 37 4.51 20 0.05 0.06 +++++++++*++++++++++ peak 5198
Upper HA ILE 37 - QE PHE 83 5.21 20 0.03 0.05 ++++++++++++++++*+++ peak 5297
Upper QG2 ILE 37 - H ALA 76 4.45 12 0.03 0.06 + + +++ * ++++ ++ peak 6380
Upper QD1 ILE 37 - H GLY 38 4.55 10 0.02 0.06 + + ++ ++++* + peak 4147
Upper HA LYS 41 - HE2 LYS 41 5.63 7 0.01 0.04 + ++ * + + + peak 2054
Upper HB2 LYS 41 - HG2 MET 50 5.28 8 0.02 0.04 + + ++ + + + * peak 5669
Upper HB2 LYS 41 - H ASP 71 4.36 9 0.02 0.07 + + * + + ++ ++ peak 6257
Upper HB2 LYS 41 - HA ASP 71 4.23 9 0.03 0.12 + + * + + ++ ++ peak 5476
Upper HG3 LYS 41 - H THR 42 3.31 11 0.05 0.13 ++ + +++ + + *+ + peak 179
Upper QE LYS 41 - H THR 42 4.92 8 0.02 0.06 + + + + + +* + peak 7049
Upper HG3 PRO 49 - H ILE 51 6.20 20 0.05 0.06 +++*++++++++++++++++ peak 5627
Upper HB3 MET 50 - H ILE 51 3.88 20 0.04 0.05 ++++++++++++*+++++++ peak 224
Upper HG3 MET 50 - H ILE 51 5.21 7 0.01 0.04 * ++ + + + + peak 225
Upper H ASN 52 - HB3 ASN 52 3.50 10 0.01 0.03 ++ + * ++ +++ + peak 828
Upper HA ALA 79 - H ASP 81 4.76 12 0.02 0.04 + ++++ ++++ + * + peak 1195
Upper HA ALA 79 - QD PHE 83 3.64 16 0.03 0.04 +++++*++ +++++ + ++ peak 4799
Upper QG2 ILE 80 - H PHE 83 4.92 10 0.02 0.04 +++ ++ * + + ++ peak 6609
Upper QG2 ILE 80 - HB3 ASP 84 4.05 8 0.01 0.03 +++++* + + peak 6518
Upper HB2 ASP 81 - H TRP 82 3.86 14 0.02 0.04 +++ ++ +++++ + * ++ peak 4329
Upper HA TRP 82 - QE PHE 83 6.20 20 0.12 0.13 ++++++++++*+++++++++ peak 6560
Upper HA ASP 84 - QG1 VAL 95 4.57 7 0.02 0.03 + + ++ + + * peak 6636
Upper H LYS 86 - HB3 LYS 86 3.56 6 0.01 0.03 + + + +* + peak 992
VdW CA ASP 72 - HD2 PRO 74 2.60 12 0.20 0.21 ++ ++++ + + + *++
VdW HA ASP 72 - CD PRO 73 2.60 20 0.29 0.29 +*++++++++++++++++++
VdW C ASP 72 - CD PRO 74 3.10 20 0.23 0.23 +++++++++++++++++*++
VdW C ASP 72 - HD2 PRO 74 2.50 20 0.58 0.59 +++++++++++++++++*++
VdW N PRO 73 - CD PRO 74 3.05 20 0.63 0.63 +++++++++++++++++*++
VdW N PRO 73 - HD2 PRO 74 2.45 20 0.65 0.65 +++++++++++++++++*++
VdW CD PRO 73 - CD PRO 74 3.20 20 0.52 0.52 +++++++++*++++++++++
VdW CD PRO 73 - HD2 PRO 74 2.60 20 0.35 0.35 +++++++++*++++++++++
VdW CD PRO 73 - HD3 PRO 74 2.60 20 0.28 0.28 +++++++++++++++++*++
VdW CG PRO 73 - CD PRO 74 3.20 20 0.24 0.24 +++++++++*++++++++++
VdW CG PRO 73 - HD3 PRO 74 2.60 20 0.35 0.36 +++++++++*++++++++++
VdW HG2 PRO 73 - HD3 PRO 74 2.00 20 0.43 0.44 +++++++++*++++++++++
VdW HD2 PRO 73 - CD PRO 74 2.60 20 0.24 0.25 +++++++++*++++++++++
Ori 2 H LYS 35 - N LYS 35 12.25 10 0.25 0.76 + ++* +++ + + +
Ori 1 H GLY 38 - N GLY 38 9.99 16 0.31 0.52 ++*+++++++++++ + +
Ori 2 H GLN 48 - N GLN 48 -10.63 6 0.12 0.52 +* + ++ +
Ori 1 H MET 50 - N MET 50 2.55 9 0.15 0.35 * +++ + ++ + +
Ori 1 H GLY 60 - N GLY 60 0.96 10 0.20 0.61 +* + ++ ++++ +
Ori 1 H LEU 62 - N LEU 62 -0.12 6 0.11 0.57 + * + +++
Ori 2 H LYS 63 - N LYS 63 -12.95 7 0.13 0.57 ++ * +++ +
Ori 1 H PHE 83 - N PHE 83 11.47 12 0.31 0.98 ++ + + ++ ++ + ++ *
Ori 1 H ASP 84 - N ASP 84 19.30 7 0.16 0.44 + + + +++ *
Ori 1 H GLY 85 - N GLY 85 -15.64 8 0.18 0.84 ++ * +++ ++
25 violated distance restraints.
13 violated van der Waals restraints.
10 violated residual dipolar coupling restraints.
RDC statistics:
Orientation 1:
Correlation coefficient : 0.963 +/- 0.002 (0.960..0.967, best in conformer 10)
Q = rms(Dcalc-Dobs)/rms(Dobs): 27.156 +/- 0.678 % (25.827..28.190)
Q normalized by tensor : 20.486 +/- 0.570 % (19.341..21.329)
Alignment tensor magnitude : 9.000 +/- 0.086 Hz (8.799..9.196, best 8.893; input 8.893)
Alignment tensor rhombicity : 0.415 +/- 0.014 (0.400..0.456, best 0.421; input 0.421)
Orientation 2:
Correlation coefficient : 0.953 +/- 0.002 (0.951..0.956, best in conformer 18)
Q = rms(Dcalc-Dobs)/rms(Dobs): 30.289 +/- 0.467 % (29.839..31.142)
Q normalized by tensor : 21.450 +/- 0.383 % (21.127..22.292)
Alignment tensor magnitude : -8.747 +/- 0.079 Hz (-8.591..-8.876, best -8.811; input -8.811)
Alignment tensor rhombicity : 0.448 +/- 0.011 (0.423..0.464, best 0.423; input 0.423)
RMSDs for residues 12..96:
Average backbone RMSD to mean : 0.22 +/- 0.07 A (0.13..0.41 A; 20 structures)
Average heavy atom RMSD to mean : 0.64 +/- 0.07 A (0.51..0.76 A; 20 structures)