Structural statistics:
str target upper limits van der Waals torsion angles RDCs
function # rms max # sum max # rms max # rms max
1 1.48 7 0.0036 0.25 0 2.2 0.10 0 0.1016 0.92 7 0.1550 1.45
2 2.39 10 0.0040 0.26 0 3.0 0.13 0 0.1734 1.64 12 0.1865 1.16
3 1.89 8 0.0040 0.25 0 2.2 0.08 0 0.1136 1.09 9 0.1750 1.30
4 2.63 8 0.0037 0.26 1 3.4 0.21 0 0.1301 1.21 8 0.1402 1.11
5 2.69 12 0.0048 0.32 0 4.0 0.15 0 0.1771 1.77 10 0.1701 1.50
6 1.80 10 0.0045 0.25 0 2.7 0.13 0 0.1067 1.01 8 0.1619 1.15
7 2.30 9 0.0039 0.26 0 2.8 0.13 0 0.1239 1.16 9 0.1825 1.22
8 1.80 7 0.0042 0.25 1 2.7 0.22 0 0.1278 1.17 9 0.1716 1.40
9 1.93 10 0.0045 0.26 0 3.0 0.15 0 0.1050 0.87 11 0.1776 1.20
10 1.95 8 0.0045 0.26 0 2.5 0.09 0 0.1019 0.95 14 0.1627 1.03
11 2.11 9 0.0041 0.25 1 3.4 0.27 0 0.1132 1.06 10 0.1711 1.03
12 1.86 7 0.0041 0.25 0 2.8 0.15 0 0.1513 1.41 12 0.1786 1.22
13 2.16 14 0.0043 0.26 0 3.0 0.16 0 0.1275 1.19 11 0.1823 1.18
14 2.07 8 0.0045 0.25 0 2.3 0.10 0 0.1335 1.22 11 0.1454 0.98
15 2.32 10 0.0039 0.26 1 3.1 0.23 0 0.1156 1.11 10 0.1751 1.15
16 2.46 16 0.0050 0.26 0 3.4 0.13 0 0.1631 1.63 10 0.1506 1.26
17 2.03 7 0.0036 0.26 0 3.5 0.15 0 0.1066 1.01 8 0.1650 1.30
18 2.58 12 0.0041 0.26 0 4.0 0.14 0 0.1583 1.52 11 0.1676 1.22
19 2.42 21 0.0047 0.26 0 4.7 0.20 0 0.1588 1.44 9 0.1433 1.07
20 2.43 20 0.0042 0.25 0 4.1 0.14 0 0.1906 1.78 8 0.1609 1.01
Ave 2.17 11 0.0042 0.26 0 3.2 0.15 0 0.1340 1.26 10 0.1661 1.20
+/- 0.32 4 0.0004 0.01 0 0.7 0.05 0 0.0272 0.28 2 0.0132 0.14
Min 1.48 7 0.0036 0.25 0 2.2 0.08 0 0.1016 0.87 7 0.1402 0.98
Max 2.69 21 0.0050 0.32 1 4.7 0.27 0 0.1906 1.78 14 0.1865 1.50
Cut 0.02 0.20 5.00 0.20
Constraints violated in 6 or more structures:
# mean max. 1 5 10 15 20
Upper QG2 THR 9 - HB3 GLN 83 4.60 6 0.02 0.04 + * ++ + + peak 10008
Upper H ASP 12 - HB3 ASP 12 3.49 8 0.03 0.07 + + + + ++ *+ peak 1081
Upper HB2 LYS 40 - QD LYS 40 3.35 9 0.02 0.05 + + * +++ + + + peak 3665
Upper QG LYS 53 - H ILE 54 4.56 6 0.02 0.09 + + + *++ peak 319
Upper H ASN 88 - HB3 ASN 88 3.18 19 0.24 0.26 ++++ +++++++++++++*+ peak 1581
Upper HA LYS 96 - QD LYS 96 3.61 13 0.06 0.24 + +++* +++ +++ ++ peak 6132
Upper H LYS 115 - HB3 LYS 115 3.37 16 0.16 0.22 ++++ ++ ++*+++ + +++ peak 1752
Ori 1 H ASN 8 - N ASN 8 -4.64 10 0.31 0.74 + ++ ++++ + +*
Ori 1 H ASN 10 - N ASN 10 2.34 20 1.18 1.50 ++++*+++++++++++++++
Ori 2 H ASN 11 - N ASN 11 -10.09 19 0.70 1.12 +++++*+++++++++++++
Ori 2 H GLU 21 - N GLU 21 -8.42 20 0.80 1.08 +++++++++++*++++++++
Ori 1 H ASP 36 - N ASP 36 7.22 11 0.20 0.35 ++ * + ++ +++ ++
Ori 1 H SER 58 - N SER 58 -2.21 7 0.18 1.15 + + *+ + + +
Ori 2 H GLN 85 - N GLN 85 -0.63 7 0.20 0.87 + + + ++ * +
Ori 2 H GLU 89 - N GLU 89 -7.85 7 0.15 0.70 * + + ++ ++
Ori 2 H GLU 92 - N GLU 92 -8.06 7 0.14 0.70 ++ +* ++ +
Ori 1 H GLU 98 - N GLU 98 9.80 8 0.16 0.32 + * ++ + + ++
Ori 2 H THR 108 - N THR 108 0.84 7 0.15 0.63 ++* + + + +
Ori 1 H ASP 109 - N ASP 109 -1.13 16 0.39 0.90 ++ + *+++++++++ +++
Ori 2 H ALA 124 - N ALA 124 -16.18 20 0.73 1.03 ++++++++++*+++++++++
7 violated distance restraints.
0 violated van der Waals restraints.
0 violated angle restraints.
13 violated residual dipolar coupling restraints.
RDC statistics:
Orientation 1:
Correlation coefficient : 0.976 +/- 0.001 (0.974..0.979, best in conformer 1)
Q = rms(Dcalc-Dobs)/rms(Dobs): 18.973 +/- 0.496 % (18.031..19.799)
Q normalized by tensor : 17.280 +/- 0.500 % (16.174..18.088)
Alignment tensor magnitude : 6.352 +/- 0.042 Hz (6.279..6.425, best 6.367; input 6.367)
Alignment tensor rhombicity : 0.593 +/- 0.017 (0.564..0.633, best 0.572; input 0.572)
Orientation 2:
Correlation coefficient : 0.973 +/- 0.001 (0.970..0.976, best in conformer 8)
Q = rms(Dcalc-Dobs)/rms(Dobs): 21.722 +/- 0.586 % (20.501..22.882)
Q normalized by tensor : 18.523 +/- 0.573 % (17.217..19.668)
Alignment tensor magnitude : -6.691 +/- 0.090 Hz (-6.488..-6.845, best -6.789; input -6.789)
Alignment tensor rhombicity : 0.282 +/- 0.026 (0.232..0.326, best 0.285; input 0.285)
Consensus secondary structure in 6 or more conformers:
1 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 134
Sheet : AAAAAA AAAAA AAAAA AAAAAAA AAAA
Bridge2 : bbbbb ccccc dddd
Bridge1 : aaaaaa ccccc bbbbb aaaaaa dddd
5-turn : >5555< >5555< >5555<
4-turn : >>>>XXXXXX<<<< >>>>XXXXXXX<<<< >>>>XXXXXXXX<<<< >>>>XXXXXX<X<<4< >>>>XXXXXXXXXXXXX<<<<
3-turn : >33< >33X3>X3<< >33< >33<>33< >33< >33X33< >33<>33< >>3<<
Summary : BBBBBB HHHHHHHHHHHH33 BBBBB HHHHHHHHHHHHH BBBBB HHHHHHHHHHHHHH BBBBBBB HHHHHHHHHHHH BBBB HHHHHHHHHHHHHHHHHHH
Sequence : MKILILINTNNDELIKKIKKEVENQGYQVRDVNDSDELKKEMKKLAEEKNFEKILIISNDKQLLKEMLELISKLGYKVFLLLQDQDENELEEFKRKIESQGYEVRKVTDDEEALKIVREFMQKAGSLEHHHHHH...
1 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 134
Split angles: mean1 mean2 dev # 1 5 10 15 20
CHI21 ILE 3 171.0 -67.3 9.3 2 ++
CHI2 ASN 8 -95.7 107.6 15.3 8 + ++ ++ + + +
CHI3 LYS 16 75.3 -86.8 15.3 9 + ++ ++ + + ++
CHI4 LYS 17 77.5 175.4 9.7 5 ++ + + +
PSI VAL 22 -26.1 30.5 2.6 9 ++ +++ ++ + +
PHI GLU 23 -63.8 -113.5 4.1 9 ++ +++ ++ + +
CHI2 GLN 25 -82.2 -43.0 3.9 4 + + + +
CHI3 GLN 25 -103.8 137.2 2.0 4 + + + +
CHI2 ASN 33 -83.6 101.5 15.5 8 ++ ++ ++ + +
CHI1 ASP 34 -152.6 -58.9 8.0 5 ++ + ++
CHI1 ASP 36 -81.5 -161.2 5.7 4 + + + +
CHI3 LYS 39 80.2 -68.7 8.3 6 + + + + + +
CHI1 GLU 41 -80.6 73.5 6.6 4 + ++ +
CHI3 MET 42 125.6 -75.8 18.1 6 + + + ++ +
CHI2 LYS 43 -81.1 -170.6 10.1 8 + + ++ + + ++
CHI3 LYS 44 -93.7 86.5 17.2 4 ++ + +
CHI21 ILE 54 -61.5 -146.0 2.2 1 +
CHI1 ASP 60 -156.4 -75.0 4.9 9 ++++ + ++ + +
CHI1 LYS 61 -72.1 62.4 10.1 6 + + ++ + +
CHI2 GLN 62 78.7 149.8 5.4 7 ++ + ++ + +
CHI2 MET 67 88.8 160.0 4.0 4 + + ++
CHI3 MET 67 64.0 -61.9 8.0 3 + + +
CHI2 LYS 77 66.4 -76.2 10.2 10 + + + + +++++ +
CHI1 ASP 84 -156.9 -77.9 6.7 9 +++ ++ ++++
CHI2 GLU 87 -161.3 91.6 7.2 2 + +
CHI1 GLU 89 -51.0 52.3 7.2 6 + + ++++
CHI2 GLU 89 -70.3 165.0 15.9 9 + +++ ++++ +
CHI2 LYS 94 -178.5 -92.2 8.2 10 + +++ + ++ +++
CHI3 LYS 94 87.3 -88.1 21.4 10 + +++ + ++ +++
CHI1 ARG 95 59.0 -55.7 5.9 6 ++ + + + +
PHI TYR 102 -81.8 -147.9 6.6 7 + + ++ + + +
CHI1 ARG 105 -88.7 -155.0 4.6 10 ++++++ + +++
CHI2 ARG 105 -72.2 72.6 5.2 10 ++++++ + +++
CHI3 LYS 106 72.9 -62.5 10.8 5 + + + + +
CHI1 GLU 111 -74.7 59.2 7.7 8 ++++ ++ ++
CHI1 LYS 115 -44.9 104.4 9.1 4 + + + +
CHI1 ARG 118 -66.5 90.6 6.3 7 ++ + ++++
37 split dihedral angle distributions.
Ramachandran plot outliers:
# 1 5 10 15 20
Residues in most favored regions : 91.5 %
Residues in additionally allowed regions: 8.5 % (symbol: .)
Residues in generously allowed regions : 0.0 % (symbol: +)
Residues in disallowed regions : 0.0 % (symbol: *)
Hydrogen bonds: # 1 5 10 15 20
H LEU 6 - O PHE 79 20 ++++++++++++++++++++
H ASN 8 - O LEU 81 20 ++++++++++++++++++++
HG1 THR 9 - OE1 GLN 83 19 ++++++++ +++++++++++
H ASN 11 - OG1 THR 9 20 ++++++++++++++++++++
H LEU 14 - O ASN 11 7 + + +++ + +
H LYS 16 - O ASP 12 18 ++++ ++++++++++++++
H LYS 17 - O GLU 13 20 ++++++++++++++++++++
H ILE 18 - O LEU 14 20 ++++++++++++++++++++
H LYS 19 - O ILE 15 20 ++++++++++++++++++++
H LYS 20 - O LYS 17 19 ++++ +++++++++++++++
H GLU 21 - O LYS 17 20 ++++++++++++++++++++
H VAL 22 - O ILE 18 20 ++++++++++++++++++++
H GLU 23 - O LYS 20 9 ++ +++ ++ + +
H ASN 24 - O LYS 20 9 + ++ + ++++ +
H GLN 25 - O VAL 22 11 + ++ +++ ++++ +
HE21 GLN 25 - O ASN 24 14 ++ ++ ++++ +++ + ++
H GLN 28 - O LYS 53 14 +++++ + + ++ +++++
H ARG 30 - O LEU 55 20 ++++++++++++++++++++
H VAL 32 - O ILE 57 17 ++++++++ + +++++++ +
H GLU 37 - O ASP 34 12 ++ + + ++ +++++ +
H LEU 38 - O ASP 34 19 ++++++++++++++++++ +
H LYS 39 - O SER 35 20 ++++++++++++++++++++
H LYS 40 - O ASP 36 6 + + + + + +
H GLU 41 - O GLU 37 20 ++++++++++++++++++++
H MET 42 - O LEU 38 14 +++++++ ++ +++++
H LYS 43 - O LYS 39 6 + + + + + +
H LYS 44 - O GLU 41 6 + + + +++
H ALA 46 - O MET 42 8 + + + ++ + ++
H GLU 47 - O LYS 43 11 ++ + + +++ + + + +
H GLU 48 - O LYS 44 9 +++ + ++ +++
H GLU 48 - O LEU 45 8 ++ + + ++ + +
H LEU 55 - O GLN 28 11 ++ ++++ + + + ++
H ILE 57 - O ARG 30 19 ++++++++++ +++++++++
H ASP 60 - OG SER 58 17 +++ +++++++ ++++ +++
H LEU 64 - O ASP 60 12 ++ ++ + +++ +++ +
H LYS 65 - O LYS 61 19 +++++++++++++++ ++++
H GLU 66 - O GLN 62 20 ++++++++++++++++++++
H MET 67 - O LEU 63 20 ++++++++++++++++++++
H LEU 68 - O LEU 64 20 ++++++++++++++++++++
H GLU 69 - O LYS 65 20 ++++++++++++++++++++
H LEU 70 - O GLU 66 20 ++++++++++++++++++++
H ILE 71 - O MET 67 20 ++++++++++++++++++++
H SER 72 - O LEU 68 14 + ++++++ + +++ +++
H SER 72 - O GLU 69 11 ++ + ++ +++ ++ +
H GLY 75 - O ILE 71 20 ++++++++++++++++++++
H LEU 80 - O GLU 103 8 + ++ ++ ++ +
H LEU 82 - O ARG 105 15 ++ +++ + ++++++ + ++
H GLN 83 - O ASN 8 13 + ++ ++ ++ +++ + ++
H LEU 90 - O ASP 86 16 + +++ +++++++++++ +
H GLU 91 - O GLU 87 11 ++++ ++ + + +++
H LYS 94 - O LEU 90 19 ++++++++++ +++++++++
H ARG 95 - O GLU 91 20 ++++++++++++++++++++
H ILE 97 - O LYS 94 13 ++++++ ++ ++++ +
H GLU 98 - O LYS 94 19 + ++++++++++++++++++
H SER 99 - O ARG 95 12 +++ + +++++ + ++
H GLN 100 - O ILE 97 11 + + + +++++ +++
H ARG 105 - O LEU 80 13 ++ ++++ + +++++ +
H ALA 113 - O ASP 109 20 ++++++++++++++++++++
H LEU 114 - O GLU 111 15 + ++++++ + +++++ ++
H LYS 115 - O GLU 111 12 ++++ ++++ +++ +
H ILE 116 - O GLU 112 20 ++++++++++++++++++++
H ARG 118 - O LEU 114 9 + + ++ +++ ++
H PHE 120 - O ILE 116 8 ++ + + +++ +
H MET 121 - O VAL 117 19 ++++++++++++ +++++++
H GLN 122 - O ARG 118 13 + + ++ ++++ +++ ++
H LYS 123 - O GLU 119 19 ++++++++++++ +++++++
H ALA 124 - O PHE 120 20 ++++++++++++++++++++
H GLY 125 - O MET 121 8 + +++ +++ +
H SER 126 - O LYS 123 19 +++++++++++ ++++++++
H LEU 127 - O ALA 124 7 + +++ + ++
H GLU 128 - O ALA 124 17 ++++ ++++++++ +++ ++
71 hydrogen bonds.
RMSDs for residues 2..126:
Average backbone RMSD to mean : 0.36 +/- 0.09 A (0.27..0.57 A; 20 structures)
Average heavy atom RMSD to mean : 0.88 +/- 0.13 A (0.78..1.18 A; 20 structures)