Structural statistics:
str target upper limits van der Waals torsion angles
function # rms max # sum max # rms max
1 5.25 126 0.0123 0.60 5 8.4 0.30 0 0.3549 1.38
2 5.99 144 0.0135 0.62 5 7.8 0.29 1 0.7098 5.25
3 6.33 142 0.0128 0.70 7 9.3 0.35 2 1.5252 10.12
4 6.52 138 0.0140 0.66 4 9.3 0.34 0 0.5728 4.51
5 6.55 137 0.0141 0.86 7 8.0 0.31 1 0.6960 5.73
6 6.57 147 0.0141 0.89 5 8.4 0.32 0 0.6144 4.00
7 6.76 142 0.0149 0.67 4 8.8 0.29 0 0.4822 3.54
8 6.88 145 0.0151 0.83 6 7.1 0.29 0 0.5018 3.20
9 6.93 151 0.0149 0.71 4 8.8 0.30 1 0.9434 6.09
10 6.98 130 0.0147 0.73 7 8.6 0.30 1 0.8796 5.21
11 7.04 135 0.0152 0.69 4 8.4 0.31 0 0.4287 2.52
12 7.11 147 0.0146 0.85 6 8.1 0.37 2 1.2329 7.84
13 7.36 125 0.0150 0.84 7 8.7 0.38 0 0.6102 4.20
14 7.38 129 0.0151 0.81 6 9.1 0.30 0 0.6785 3.82
15 7.38 150 0.0152 0.67 5 9.6 0.31 0 0.5732 4.58
16 7.58 140 0.0158 0.80 5 8.8 0.30 0 0.2951 1.60
17 7.70 173 0.0160 0.64 5 8.2 0.33 0 0.5284 2.53
18 7.70 145 0.0155 0.96 5 10.1 0.30 0 0.4951 2.79
19 7.73 143 0.0156 0.81 6 8.9 0.30 0 0.5978 2.94
20 7.77 137 0.0156 0.87 6 8.8 0.37 0 0.6661 4.96
Ave 6.97 141 0.0147 0.76 5 8.7 0.32 0 0.6693 4.34
+/- 0.64 10 0.0009 0.10 1 0.6 0.03 1 0.2839 2.03
Min 5.25 125 0.0123 0.60 4 7.1 0.29 0 0.2951 1.38
Max 7.77 173 0.0160 0.96 7 10.1 0.38 2 1.5252 10.12
Cut 0.02 0.20 5.00
Constraints violated in 6 or more structures:
# mean max. 1 5 10 15 20
Upper HB3 MET 11 - H ASP 67 4.43 6 0.02 0.11 + ++ *+ + peak 280
HG2 PRO 14 - H ASP 67
HG3 PRO 14 - H ASP 67
QE MET 31 - H ASP 67
HG LEU 43 - H ASP 67
HG2 ARG 66 - H ASP 67
H ASP 67 - HD2 ARG 69
H ASP 67 - HD3 ARG 69
H ASP 67 - HB3 GLN 79
Upper HB2 LYS 13 - QD1 LEU 43 3.93 6 0.02 0.11 + * + + + + peak 6049
HB3 LYS 39 - QD2 LEU 64
HB3 LYS 73 - QG2 ILE 89
HB3 LYS 73 - QD1 ILE 89
HA ALA 77 - HB3 TYR 81
HA ALA 78 - HB3 TYR 81
Upper HB2 LYS 13 - HG12 ILE 89 4.50 11 0.05 0.19 ++ ++ +*+++++ peak 4469
HB ILE 33 - HG12 ILE 89
HB3 LYS 73 - HG12 ILE 89
HA PHE 48 - QD1 LEU 51
Upper HG2 LYS 13 - QG2 ILE 40 3.65 6 0.03 0.19 ++ +*+ + peak 4302
HG3 LYS 39 - QG2 ILE 40
QG2 ILE 40 - HB3 LEU 43
QG2 ILE 40 - QB ALA 53
QG2 ILE 40 - HB3 ARG 69
QG2 ILE 40 - HG2 LYS 75
QG2 ILE 40 - HG3 LYS 75
Upper HD2 LYS 13 - QD1 LEU 43 4.21 9 0.03 0.14 + +*+ + + + ++ peak 5625
HD3 LYS 13 - QD1 LEU 43
HD2 LYS 13 - QG2 ILE 89
HD3 LYS 13 - QG2 ILE 89
HD2 LYS 13 - QD1 ILE 89
HD3 LYS 13 - QD1 ILE 89
HA LEU 29 - QG2 VAL 41
QG2 VAL 41 - HA ALA 53
QG2 VAL 41 - HA LYS 73
QG2 VAL 41 - HA ARG 84
QG2 VAL 41 - HA ILE 89
Upper HB2 PRO 14 - H ARG 26 4.53 6 0.01 0.08 + +++ +* peak 58
HG2 GLU 25 - H ARG 26
Upper HA ARG 17 - H ALA 63 3.81 11 0.03 0.12 + + ++++ *++ ++ peak 4690
HA ALA 20 - H ALA 63
HA ASP 38 - H ALA 63
HA LYS 39 - H ALA 63
HA SER 60 - H ALA 63
H ALA 63 - HA LEU 64
Upper HA ARG 17 - QD1 LEU 64 3.04 6 0.02 0.13 + + +*+ + peak 2648
HA ALA 20 - QD1 LEU 64
HA ASP 38 - QD1 LEU 64
HA LYS 39 - QD1 LEU 64
HA LEU 64 - QD1 LEU 64
Upper H GLY 18 - QG2 VAL 65 3.30 12 0.08 0.30 ++ + + +++ +*+++ peak 2669
H GLY 21 - QG2 VAL 65
H VAL 65 - QG2 VAL 65
Upper HA3 GLY 18 - QG2 ILE 40 3.64 7 0.03 0.23 + *+ + + ++ peak 5073
HA THR 37 - QG2 ILE 40
QG2 ILE 40 - HA LEU 62
QE MET 31 - QG2 VAL 41
QE MET 31 - QD2 LEU 43
QE MET 31 - QD1 LEU 64
QE MET 31 - QG1 VAL 76
QE MET 31 - QG2 VAL 76
Upper HA SER 22 - QD TYR 81 3.13 10 0.21 0.48 + + + +* + ++ ++ peak 4674
HA TYR 81 - QD TYR 81
Upper HB2 SER 22 - QD TYR 55 4.54 16 0.10 0.34 ++ + ++++ ++ ++++*++ peak 4662
HA LYS 32 - QD TYR 55
HA ARG 54 - QD TYR 55
QD TYR 55 - HA GLN 61
QD TYR 55 - HA ARG 66
Upper HG3 ARG 23 - H LEU 64 4.00 13 0.20 0.43 ++ + ++ +++ +*+ ++ peak 731
HG2 LYS 39 - H LEU 64
H LEU 64 - HG LEU 64
Upper H ASP 24 - HB2 ASP 24 3.51 6 0.02 0.07 + + + ++ * peak 517
H ASP 24 - HB3 ASP 46
Upper HA ARG 26 - HA LEU 62 4.19 20 0.33 0.42 +++++++++++++*++++++ peak 4677
HD2 PRO 44 - HA LEU 62
HA GLU 59 - HA LEU 62
HA LEU 62 - HA ALA 63
HA LEU 62 - HA ARG 71
Upper HA ALA 28 - HB ILE 33 3.70 7 0.03 0.16 + + ++ + + * peak 5364
HB ILE 33 - HA THR 37
HB ILE 33 - HA GLN 61
HB ILE 33 - HA LEU 62
QD2 LEU 43 - HA GLU 59
HA GLU 59 - QD2 LEU 62
Upper HA ALA 28 - H ALA 77 3.17 12 0.11 0.33 ++ * ++ + +++ ++ + peak 349
HA VAL 76 - H ALA 77
Upper QB ALA 28 - HB3 LEU 29 4.13 13 0.06 0.27 ++++++ +* + ++++ peak 5321
QB ALA 28 - HG LEU 62
QB ALA 28 - HG LEU 64
QB ALA 28 - HB3 LEU 86
Upper QB ALA 28 - H LYS 32 3.68 10 0.02 0.05 * ++++ + +++ + peak 565
H LYS 32 - HG3 LYS 32
H LYS 32 - QG2 THR 58
Upper QB ALA 28 - HA LYS 32 3.69 12 0.05 0.10 ++* + ++++ +++ + peak 1559
HA LYS 32 - HG3 LYS 32
Upper QB ALA 28 - QD1 ILE 33 3.70 8 0.03 0.15 + +++ + * ++ peak 5196
HG3 LYS 32 - QD1 ILE 33
QD1 ILE 33 - HB2 LEU 51
QD1 ILE 33 - HB2 LEU 52
Upper H LEU 29 - HB2 LEU 29 2.89 7 0.14 0.63 + *+++ + + peak 546
H LEU 29 - HB2 LEU 43
H LEU 29 - HB3 LEU 64
H LEU 29 - HB2 ARG 84
Upper H LEU 29 - HB3 LEU 29 3.29 16 0.22 0.33 +*++++++ + ++ + ++++ peak 547
H LEU 29 - HB3 LEU 62
H LEU 29 - HG LEU 62
H LEU 29 - HB3 LEU 86
H LEU 29 - HG LEU 86
Upper H LEU 29 - QD1 LEU 29 3.91 7 0.03 0.10 *++++ + + peak 549
H LEU 29 - QD1 LEU 62
H LEU 29 - QD1 LEU 86
Upper H LEU 29 - H ALA 30 2.53 13 0.10 0.33 +++ +++*+ ++++ + peak 908
H LEU 29 - H ALA 63
Upper H LEU 29 - HG2 MET 31 4.87 10 0.07 0.39 + + + ++ ++ + *+ peak 3774
HG2 MET 31 - H LYS 32
Upper H LEU 29 - HG3 MET 31 4.93 8 0.07 0.26 + + + + + +* + peak 3775
HG3 MET 31 - H LYS 32
Upper H LEU 29 - QE MET 31 5.12 13 0.06 0.25 ++++ ++ + + *++ ++ peak 5087
QE MET 31 - H LYS 32
QE MET 31 - H ASP 67
QE MET 31 - H ARG 70
QE MET 31 - H VAL 76
Upper H LEU 29 - HG LEU 62 4.74 13 0.08 0.19 + + +* +++++++ ++ peak 3909
H ALA 30 - HG LEU 62
HG LEU 62 - H ALA 63
H ALA 63 - HG LEU 64
Upper H LEU 29 - QD1 LEU 64 4.65 13 0.09 0.20 *++ ++ ++ +++ +++ peak 5012
H ALA 30 - QD1 LEU 64
H LYS 32 - QD1 LEU 64
H ALA 63 - QD1 LEU 64
QD1 LEU 64 - H ARG 70
QD1 LEU 64 - H VAL 76
Upper H LEU 29 - HA ARG 66 3.22 14 0.07 0.22 ++ ++ + ++* ++ + +++ peak 5197
H ALA 30 - HA ARG 66
H ALA 63 - HA ARG 66
HA ARG 66 - H ARG 69
HA ARG 66 - H ARG 70
HA ARG 66 - H GLY 72
HA ARG 66 - H LYS 73
HA ARG 66 - H VAL 76
QG2 ILE 33 - QG2 THR 37
QG2 ILE 33 - HG LEU 52
Upper HA LEU 29 - HG LEU 29 3.36 20 0.21 0.30 *+++++++++++++++++++ peak 1480
Upper HA LEU 29 - QD1 LEU 29 3.43 19 0.37 0.64 +++++++*+++++++++++ peak 1481
HA LEU 29 - QD1 LEU 62
HA LEU 29 - QD1 LEU 86
Upper HA LEU 29 - QD2 LEU 29 3.19 8 0.16 0.59 + +++ + +* + peak 1482
HA LEU 29 - QD2 LEU 64
HA LEU 29 - QD2 LEU 86
HA LYS 73 - QG2 ILE 89
Upper HA LEU 29 - QD2 LEU 29 3.45 7 0.06 0.37 + ++ + +* + peak 1512
HA LEU 29 - QD2 LEU 86
Upper HB2 LEU 29 - HG LEU 29 2.40 11 0.17 0.44 + + +++ ++ ++ +* peak 1499
HG LEU 29 - HB2 LEU 43
HG LEU 29 - HB3 LEU 64
Upper HB2 LEU 29 - HG LEU 29 2.52 9 0.11 0.32 + + +++ + ++ * peak 1487
HB2 LEU 29 - HB3 LEU 64
Upper HB3 LEU 29 - HG LEU 29 2.63 20 0.32 0.39 ++++++++++++*+++++++ peak 1500
HG LEU 29 - HB3 LEU 62
HG LEU 29 - HG LEU 62
HG LEU 29 - HB3 LEU 86
Upper HB3 LEU 29 - HG LEU 29 2.65 20 0.30 0.37 ++++++++++++*+++++++ peak 1494
HG LEU 29 - HB3 LEU 62
HG LEU 29 - HB3 LEU 86
HB3 LEU 29 - HB3 LEU 64
Upper HB3 LEU 29 - H ALA 30 3.70 8 0.12 0.44 * + ++++ + + peak 82
H ALA 30 - HB3 LEU 62
H ALA 30 - HG LEU 62
Upper HB3 LEU 29 - H TYR 55 5.44 17 0.09 0.33 +* ++ ++++++ +++++++ peak 5778
H TYR 55 - HB3 LEU 62
HB3 LEU 29 - H GLN 61
H GLN 61 - HB3 LEU 62
Upper HG LEU 29 - H ALA 30 4.22 7 0.02 0.07 ++++* + + peak 3766
HG LEU 29 - H ALA 63
HG LEU 29 - H LYS 73
Upper QD1 LEU 29 - H ALA 30 4.71 7 0.02 0.07 +++++ + * peak 84
H ALA 30 - QD1 LEU 62
H ALA 30 - QD1 LEU 86
Upper QD1 LEU 29 - QD2 LEU 52 3.40 7 0.02 0.12 + + + * + ++ peak 4952
HG LEU 51 - QD2 LEU 52
QD2 LEU 52 - QD1 LEU 62
QD2 LEU 52 - HG12 ILE 68
QD2 LEU 52 - QD1 LEU 86
Upper QD1 LEU 29 - H ALA 63 4.62 12 0.03 0.11 ++ + ++ + ++*++ + peak 260
QD1 LEU 62 - H ALA 63
H ALA 63 - QD1 LEU 86
Upper QD2 LEU 29 - HA ALA 30 5.33 13 0.08 0.19 ++ ++ + ++*+++ ++ peak 4188
HA ALA 30 - QD1 LEU 43
HA ALA 30 - QD2 LEU 64
HA ALA 30 - QG2 ILE 89
Upper QD2 LEU 29 - QB ALA 63 4.91 16 0.20 0.44 ++ ++++ + ++++++++* peak 4681
QD1 LEU 43 - QB ALA 63
QB ALA 63 - QD2 LEU 64
QB ALA 63 - QD2 LEU 86
Upper QD2 LEU 29 - HA LEU 64 3.96 13 0.07 0.17 *+ + + ++ ++ +++++ peak 2617
QD1 LEU 43 - HA LEU 64
HA LEU 64 - QD2 LEU 64
Upper QD2 LEU 29 - QG2 VAL 65 3.83 6 0.02 0.18 + + *+++ peak 5965
QG1 VAL 41 - QG2 VAL 65
QD1 LEU 43 - QG2 VAL 65
QD2 LEU 64 - QG2 VAL 65
QG2 VAL 65 - QG2 ILE 68
Upper HA MET 31 - HG2 MET 31 3.73 6 0.03 0.12 ++ +*+ + peak 1543
HG2 MET 31 - HA THR 58
Upper HA MET 31 - HG3 MET 31 3.60 6 0.03 0.12 + * + + + + peak 1529
HA MET 31 - HB2 GLN 61
Upper HB3 MET 31 - QG2 THR 58 4.72 15 0.08 0.21 ++ ++++ +*++++ +++ peak 4626
HB3 PRO 44 - QG2 THR 58
QG2 THR 58 - HB2 GLU 59
QG2 THR 58 - HB3 GLU 59
Upper HG2 MET 31 - HA LEU 64 3.43 10 0.07 0.50 + + ++ + + *++ + peak 6040
HB2 ASP 38 - HA LEU 64
HB3 ASP 38 - HA LEU 64
HB3 ASP 47 - HA LEU 64
HG2 GLN 61 - HA LEU 64
HA ASN 74 - QB ALA 77
HA ASN 74 - QB ALA 78
QB ALA 77 - HA ASN 80
QB ALA 78 - HA ASN 80
Upper HA LYS 32 - HG3 LYS 32 3.79 8 0.02 0.04 + + *+ +++ + peak 1595
Upper HA LYS 32 - HE22 GLN 61 5.04 6 0.01 0.07 + + + * + + peak 4072
HA GLU 50 - HE22 GLN 61
HA GLN 61 - HE22 GLN 61
Upper HA LYS 32 - QG2 VAL 65 4.53 20 0.38 0.71 ++++++++*+++++++++++ peak 5244
HA ARG 54 - QG2 VAL 65
QG2 VAL 65 - HA ARG 66
QG2 VAL 65 - HA ARG 70
Upper HG2 LYS 32 - H ILE 33 4.39 16 0.16 0.38 + +*+++ +++ +++++++ peak 3779
Upper HG2 LYS 32 - H ILE 33 4.29 19 0.25 0.48 +++*++++ +++++++++++ peak 99
H ILE 33 - HG2 ARG 54
Upper HG2 LYS 32 - QG1 VAL 41 4.42 11 0.05 0.20 ++ ++++ + ++*+ peak 4903
HG13 ILE 40 - QG1 VAL 41
QG1 VAL 41 - QG1 VAL 65
QG1 VAL 41 - HG2 ARG 69
Upper HG3 LYS 32 - HE22 GLN 61 4.51 6 0.01 0.09 ++ + + * + peak 4150
HB2 LEU 51 - HE22 GLN 61
HG2 ARG 54 - HE22 GLN 61
QG2 THR 58 - HE22 GLN 61
HB3 ARG 17 - HA2 GLY 21
HB3 ARG 17 - HA3 GLY 21
HA2 GLY 18 - HB ILE 33
HA3 GLY 18 - HB ILE 33
HA2 GLY 21 - HB ILE 33
HA3 GLY 21 - HB ILE 33
HA3 GLY 21 - HB3 LYS 39
HA2 GLY 21 - HB2 LEU 57
HA3 GLY 21 - HB2 LEU 57
HA2 GLY 18 - HB2 LEU 62
HA3 GLY 18 - HB2 LEU 62
HA2 GLY 21 - HB2 LEU 62
HA3 GLY 21 - HB2 LEU 62
Upper HA ILE 33 - QD PHE 35 4.19 15 0.17 0.45 ++ +*+ ++++++ ++ ++ peak 4599
QD PHE 35 - HD2 PRO 36
QD PHE 35 - HA LEU 51
Upper HB ILE 33 - HB2 PRO 36 4.13 6 0.02 0.16 + *+ ++ + peak 5512
HB2 PRO 34 - HB2 PRO 36
HB2 PRO 36 - HB3 LYS 39
HB2 PRO 36 - HB2 ARG 69
QB ALA 16 - HG3 GLU 25
HG3 GLU 25 - QB ALA 28
HG3 GLU 25 - HB2 LEU 52
Upper HB ILE 33 - HB3 PRO 36 4.07 8 0.04 0.38 ++ *+ + + + + peak 5836
HB2 PRO 34 - HB3 PRO 36
HB3 PRO 36 - HB3 LYS 39
HA GLU 25 - HB2 ASN 74
HA ARG 26 - HB2 ASN 74
HA ARG 71 - HB2 ASN 74
HA GLU 25 - HB3 ASN 74
HA ARG 26 - HB3 ASN 74
HA ARG 71 - HB3 ASN 74
Upper HG13 ILE 33 - QE PHE 35 4.10 6 0.02 0.13 + + + *++ peak 6044
HG13 ILE 33 - HZ PHE 35
HZ PHE 48 - HG2 ARG 69
QE MET 31 - HA VAL 76
HB2 LEU 64 - HA VAL 76
HB3 ARG 66 - HA VAL 76
HB2 ARG 70 - HA VAL 76
HB3 ARG 70 - HA VAL 76
HA VAL 76 - HB2 GLN 79
HA VAL 76 - HB3 GLN 79
Upper HG13 ILE 33 - H ARG 70 4.46 8 0.06 0.22 + + + + *+ + + peak 5829
HG13 ILE 40 - H ARG 70
QG1 VAL 65 - H ARG 70
QG2 VAL 65 - H ARG 70
HG2 ARG 69 - H ARG 70
Upper QD1 ILE 33 - H PHE 35 3.83 8 0.08 0.24 + +++ + *+ + peak 5348
HA GLU 25 - HB2 LEU 29
HA ARG 26 - HB2 LEU 29
HB2 LEU 29 - HA ALA 63
HB2 LEU 29 - HA ARG 71
HB2 LEU 29 - HA VAL 90
Upper QD1 ILE 33 - QD TYR 55 3.93 9 0.03 0.11 ++ + + * ++ + + peak 5698
QD TYR 55 - QD2 LEU 57
HB2 GLU 50 - H ALA 53
HB3 GLU 50 - H ALA 53
H ALA 53 - HD2 ARG 69
H ALA 53 - HD3 ARG 69
H ALA 53 - HB VAL 76
Upper QD1 ILE 33 - H LEU 57 3.69 6 0.02 0.09 +*+ + + + peak 693
H LEU 57 - QD2 LEU 57
Upper HA PRO 34 - QE PHE 35 5.45 17 0.32 0.69 ++ ++++++++++++*++ peak 5935
HA PRO 34 - HZ PHE 35
HA PRO 34 - HD22 ASN 42
HA PRO 34 - HZ PHE 48
Upper HB2 PRO 34 - QD2 LEU 51 4.30 6 0.03 0.17 + + + + + * peak 4744
QD2 LEU 51 - HB2 ARG 54
QG2 ILE 40 - HB2 ASP 67
QG2 VAL 41 - HB2 ASP 67
QD2 LEU 43 - HB2 ASP 67
QG1 VAL 45 - HB2 ASP 67
QD1 LEU 64 - HB2 ASP 67
Upper HB2 PRO 34 - HA ILE 68 4.62 20 0.62 0.96 +++++++++++++++++*++ peak 4748
HB3 LYS 39 - HA ILE 68
HA ILE 68 - HB2 ARG 69
HA ILE 68 - HB3 LYS 73
HA ILE 68 - HB3 LYS 75
HA ILE 68 - HB2 LYS 85
Upper HB2 PRO 34 - QD TYR 81 4.51 6 0.02 0.11 *+ + + ++ peak 4683
HG2 PRO 34 - QD TYR 81
HB3 LYS 39 - QD TYR 81
HB2 ARG 54 - QD TYR 81
HB3 LYS 73 - QD TYR 81
HB3 LYS 75 - QD TYR 81
QD TYR 81 - HB3 ARG 82
Upper HB3 PRO 34 - HD2 PRO 36 4.37 7 0.04 0.15 ++ + +* ++ peak 5852
HD2 PRO 36 - HB2 LYS 39
HA VAL 76 - HG2 GLN 79
HA VAL 76 - HG3 GLN 79
Upper HB3 PRO 34 - H ILE 40 3.74 8 0.10 0.36 + +* ++ + + + peak 129
HB2 LYS 39 - H ILE 40
H ILE 40 - HB2 LYS 75
Upper HD2 PRO 34 - QD PHE 35 4.25 11 0.06 0.17 *++ +++ + + + ++ peak 4649
QD PHE 35 - HB2 ASN 42
QD PHE 35 - HB3 ASN 42
Upper HA PHE 35 - HG2 PRO 36 4.02 11 0.03 0.06 *+ +++ ++++++ peak 5573
HA PHE 35 - HG3 PRO 36
Upper HB3 PHE 35 - HD2 PRO 36 3.92 11 0.06 0.22 + ++ +++*+ + ++ peak 5577
Upper QD PHE 35 - HZ PHE 35 3.66 20 0.12 0.13 ++*+++++++++++++++++ peak 4534
QD PHE 35 - HZ PHE 48
Upper QD PHE 35 - HG2 PRO 36 4.57 12 0.08 0.27 ++ ++++ ++*+ ++ peak 4650
QD PHE 35 - HG3 PRO 36
Upper QD PHE 35 - HD2 PRO 36 4.94 6 0.02 0.07 * + + + + + peak 5578
Upper QE PHE 35 - HA THR 37 3.94 8 0.03 0.09 ++ +* + + + + peak 5699
HZ PHE 35 - HA THR 37
HA THR 37 - HD22 ASN 42
HB2 GLU 50 - QB ALA 53
HB3 GLU 50 - QB ALA 53
HB VAL 76 - QB ALA 78
Upper HZ PHE 35 - QD PHE 48 3.11 20 0.56 0.67 ++++*+++++++++++++++ peak 4546
QD PHE 48 - HZ PHE 48
HZ PHE 48 - QD TYR 81
Upper HB2 PRO 36 - QG1 VAL 41 4.98 19 0.15 0.28 + ++*+++++++++++++++ peak 4350
HG2 PRO 36 - QG1 VAL 41
HG3 PRO 36 - QG1 VAL 41
HB ILE 40 - QG1 VAL 41
Upper HB3 PRO 36 - HG2 LYS 39 3.44 7 0.03 0.23 +++ + + +* peak 5532
HB3 PRO 36 - HD2 LYS 39
HB3 PRO 36 - HD3 LYS 39
QB ALA 28 - QG2 THR 37
QB ALA 28 - HG LEU 52
QB ALA 28 - QG2 VAL 65
Upper HG2 PRO 36 - H THR 37 4.20 14 0.07 0.17 + *++ ++ + +++++ ++ peak 115
HG3 PRO 36 - H THR 37
H THR 37 - HB3 PRO 44
H THR 37 - HB2 PRO 56
H THR 37 - HG3 PRO 56
H THR 37 - HB2 GLU 59
H THR 37 - HB3 GLU 59
Upper HG2 PRO 36 - QG2 THR 37 4.75 17 0.20 0.34 ++*++++++ ++++++ ++ peak 4274
HG3 PRO 36 - QG2 THR 37
QG2 THR 37 - HB3 PRO 44
Upper HD3 PRO 36 - HD2 ARG 69 4.08 8 0.04 0.19 + ++ +++ * + peak 5517
HA VAL 41 - HD2 ARG 69
HA VAL 41 - HD3 ARG 69
HG2 GLU 19 - HA GLU 87
HG3 GLU 19 - HA GLU 87
HG2 GLU 19 - HA THR 88
HG3 GLU 19 - HA THR 88
HG2 GLU 25 - HA THR 88
Upper H THR 37 - QD1 LEU 57 3.46 7 0.03 0.12 *+ ++ ++ + peak 4722
QD1 LEU 57 - H LEU 62
HA2 GLY 18 - QG2 VAL 65
HA3 GLY 18 - QG2 VAL 65
HA2 GLY 21 - QG2 VAL 65
HA3 GLY 21 - QG2 VAL 65
HA ALA 28 - QG2 VAL 65
HA THR 37 - QG2 VAL 65
HA LEU 62 - QG2 VAL 65
Upper HA THR 37 - QD1 LEU 62 3.42 18 0.18 0.36 +++ +++* +++++++++++ peak 2600
QD1 LEU 29 - HA LEU 62
HA LEU 62 - QD1 LEU 62
Upper HB THR 37 - H ASP 38 3.68 20 0.25 0.37 ++++++++*+++++++++++ peak 121
H ASP 38 - HA LYS 39
Upper H LYS 39 - HG2 LYS 39 3.92 9 0.15 0.65 + + + +*+ +++ peak 595
H LYS 39 - HB3 ARG 54
H LYS 39 - HG LEU 64
Upper H LYS 39 - HG3 LYS 39 3.99 7 0.05 0.48 + + +++* + peak 596
H LYS 39 - HG2 LYS 75
H LYS 39 - HG3 LYS 75
Upper H LYS 39 - HD2 LYS 39 3.93 12 0.13 0.47 ++ +++ + +++* ++ peak 598
H LYS 39 - HD3 LYS 39
Upper H LYS 39 - HA ALA 53 5.20 17 0.08 0.18 +* ++++++ +++++++ ++ peak 5702
H LEU 52 - HA ALA 53
HA ALA 53 - H LEU 64
Upper H LYS 39 - QG2 VAL 65 4.92 12 0.14 0.32 ++ + + +++ +++*+ peak 4715
H LEU 64 - QG2 VAL 65
Upper HA LYS 39 - HG3 LYS 39 3.40 9 0.04 0.19 + +++ +* + + + peak 1837
HA LYS 39 - HG2 LYS 75
HA LYS 39 - HG3 LYS 75
Upper HA LYS 39 - HD2 LYS 39 3.80 12 0.22 0.59 ++++++ ++*+ ++ peak 1839
HA LYS 39 - HD3 LYS 39
Upper HA LYS 39 - H VAL 76 3.08 14 0.13 0.32 ++++ *+ +++++ + + + peak 339
HA LEU 64 - H VAL 76
HA LYS 75 - H VAL 76
H VAL 76 - HA ALA 77
Upper HB2 LYS 39 - H VAL 76 3.70 7 0.02 0.14 + ++ * + + + peak 340
HB2 LYS 73 - H VAL 76
HB2 LYS 75 - H VAL 76
Upper HB3 LYS 39 - QG2 ILE 40 4.49 7 0.03 0.17 +*+ + ++ + peak 5108
HB3 LYS 39 - HG LEU 51
HB3 LYS 73 - QG1 VAL 76
HB3 LYS 73 - QG2 VAL 76
Upper HG2 LYS 39 - QG2 ILE 40 4.72 12 0.10 0.47 +*+ +++ +++ ++ + peak 5119
HG2 LYS 39 - QG2 VAL 41
HG2 LYS 39 - HG LEU 51
HG2 LYS 39 - QD1 LEU 86
Upper HG3 LYS 39 - QD1 LEU 51 4.20 6 0.02 0.13 ++ * + + + peak 5369
QD1 LEU 51 - QB ALA 53
HB2 ARG 26 - HA ALA 63
HB3 ARG 26 - HA ALA 63
HA ALA 63 - HB2 ARG 66
HA ALA 63 - HB ILE 68
HA ALA 63 - HB2 ARG 71
HA ALA 63 - HB3 ARG 71
Upper H ILE 40 - H ASN 49 3.70 9 0.04 0.14 + + + + +++* + peak 4425
H ASP 47 - H ASN 49
H ASN 49 - HE ARG 54
QG1 VAL 45 - HD21 ASN 49
QG1 VAL 45 - HE22 GLN 79
Upper H ILE 40 - QD1 LEU 52 4.51 18 0.08 0.18 ++++++ +++++++*+++ + peak 3866
QD1 LEU 52 - H ALA 53
Upper QG2 ILE 40 - HB3 ASN 42 4.98 6 0.02 0.15 +* ++++ peak 4361
QG2 VAL 41 - HB2 ASN 42
QG2 VAL 41 - HB3 ASN 42
Upper QG2 ILE 40 - HD22 ASN 42 4.77 15 0.05 0.12 + ++++++++ * ++ ++ + peak 4366
QG2 VAL 41 - HD22 ASN 42
HD22 ASN 42 - HG12 ILE 68
Upper QG2 ILE 40 - HB3 PRO 44 4.46 11 0.06 0.29 ++ * + ++++++ + peak 5216
HB3 MET 31 - QD2 LEU 43
QD2 LEU 43 - HB3 PRO 44
HB3 MET 31 - QD1 LEU 64
HB3 PRO 44 - QD1 LEU 64
Upper QG2 ILE 40 - H LEU 62 4.21 14 0.11 0.22 + ++ ++ ++ + +++++* peak 722
H LEU 62 - QD2 LEU 62
Upper QG2 ILE 40 - H ILE 68 3.45 7 0.02 0.10 +* + + ++ + peak 755
QG2 VAL 41 - H ILE 68
H ILE 68 - HG12 ILE 68
Upper HG13 ILE 40 - H ARG 69 3.80 15 0.15 0.33 +*+++++ ++++ + ++ + peak 762
QG1 VAL 65 - H ARG 69
H ARG 69 - HG2 ARG 69
Upper QG1 VAL 41 - HB2 ASN 42 4.95 11 0.04 0.18 ++ + ++ +++*+ + peak 4351
QG1 VAL 41 - HB3 ASN 42
Upper QG1 VAL 41 - HD22 ASN 42 4.30 7 0.02 0.12 + + + + +* + peak 4367
HD22 ASN 42 - QG2 ILE 68
Upper HA ASN 42 - H LEU 43 3.22 17 0.25 0.35 ++++ ++ +++++++*++ + peak 3824
HA ASN 42 - H LEU 51
Upper H LEU 43 - QD1 LEU 43 3.72 14 0.07 0.19 +++ ++ ++++* ++ ++ peak 624
H LEU 43 - QD2 LEU 64
H LEU 43 - QG2 ILE 89
Upper H LEU 43 - HD2 PRO 44 4.35 20 0.27 0.37 ++++*+++++++++++++++ peak 5640
H LEU 43 - HA PHE 48
Upper HB2 LEU 43 - HB3 ASP 47 3.79 16 0.06 0.16 ++++++++* +++++ ++ peak 4489
HB2 LEU 43 - HG2 GLN 61
HA ASP 24 - H ASN 49
HA ASP 46 - H ASN 49
H ASN 49 - HA ASP 67
Upper HG LEU 43 - QG1 VAL 65 4.88 15 0.10 0.21 +++*+++++ +++ + + + peak 4730
HG LEU 57 - QG1 VAL 65
HB2 LEU 64 - QG1 VAL 65
Upper QD1 LEU 43 - HD2 PRO 44 5.26 9 0.05 0.20 ++++ * ++ ++ peak 4402
HD2 PRO 44 - QD2 LEU 64
Upper QD1 LEU 43 - HA ASP 47 3.79 18 0.14 0.44 + +++++++++*+++++++ peak 5394
HA ASP 47 - QD1 ILE 89
HA GLU 25 - HB3 LEU 29
HA ARG 26 - HB3 LEU 29
HB3 LEU 29 - HA ARG 71
HA ARG 26 - HB3 LEU 62
HB3 LEU 62 - HA ARG 71
HA ARG 26 - HG LEU 62
HG LEU 62 - HA ARG 71
HA ARG 26 - HB3 LEU 86
Upper QD2 LEU 43 - QD PHE 48 3.94 12 0.05 0.14 +++ + ++++ + +* + peak 4580
QD2 LEU 43 - QD TYR 81
QE PHE 35 - QD1 LEU 51
Upper QD2 LEU 43 - QD PHE 48 4.21 20 0.19 0.31 +++++++++++++*++++++ peak 4582
QD2 LEU 43 - QD TYR 81
QE PHE 35 - QD1 LEU 52
Upper QD2 LEU 43 - H LEU 64 4.30 7 0.02 0.10 + * + + + ++ peak 733
H LEU 64 - QD1 LEU 64
Upper HA PRO 44 - QG1 VAL 45 4.95 20 0.10 0.17 ++++++++++++++++*+++ peak 5654
Upper HA PRO 44 - QG2 VAL 45 4.77 20 0.28 0.34 +++++++++*++++++++++ peak 5650
Upper HG2 PRO 44 - H ASN 49 4.40 8 0.02 0.07 * + + + ++ ++ peak 4480
HB VAL 45 - H ASN 49
H ASN 49 - HB2 GLU 50
H ASN 49 - HB3 GLU 50
Upper H VAL 45 - HA ASP 46 4.54 15 0.08 0.21 ++*++ ++ ++ ++++ ++ peak 5814
H VAL 45 - HA ASP 67
H ARG 66 - HA ASP 67
Upper QG1 VAL 45 - H ASN 49 3.93 20 0.15 0.22 ++++++*+++++++++++++ peak 4484
H ASN 49 - QD1 LEU 57
QB ALA 28 - HA ASN 49
HA ASN 49 - HB2 LEU 51
HA ASN 49 - HB2 LEU 52
Upper QG1 VAL 45 - H LEU 57 3.69 16 0.06 0.11 + * ++++++++++++ ++ peak 694
H LEU 57 - QD1 LEU 57
Upper QG2 VAL 45 - H ASP 46 4.07 20 0.20 0.23 ++++++++*+++++++++++ peak 165
Upper QG2 VAL 45 - HA ASP 46 4.71 20 0.05 0.11 ++++++++++++++*+++++ peak 4416
QG2 VAL 45 - HA ASP 67
Upper H ASP 47 - HB3 PHE 48 4.50 17 0.09 0.15 ++++*++ +++ +++++++ peak 4429
H ASP 47 - HB2 ASN 49
H ASP 47 - HB2 ASP 67
Upper HB2 ASP 47 - H GLU 50 3.95 7 0.02 0.09 + + + +++ * peak 184
HB3 ASN 49 - H GLU 50
Upper H PHE 48 - QD PHE 48 4.16 6 0.01 0.03 * + + +++ peak 644
Upper QE PHE 48 - H ASN 49 5.02 15 0.06 0.17 ++++++*+++ ++ + ++ peak 5667
Upper HA ASN 49 - HD21 ASN 49 5.08 9 0.04 0.14 + + + + +++* + peak 5669
HA ASN 49 - HE22 GLN 79
Upper H LEU 51 - HG LEU 51 4.14 20 0.27 0.42 +++++++++*++++++++++ peak 661
H LEU 51 - QD1 LEU 86
Upper HB2 LEU 51 - H LEU 52 3.31 9 0.03 0.09 + + + ++++ *+ peak 666
H LEU 52 - HB2 LEU 52
Upper HB2 LEU 51 - QE TYR 55 4.08 11 0.04 0.13 +* ++++ + + ++ + peak 4645
HG2 ARG 54 - QE TYR 55
Upper QD2 LEU 51 - QE TYR 55 3.76 17 0.12 0.30 ++ ++++++ ++ +*+++++ peak 5695
QD2 LEU 51 - QE TYR 81
HB2 SER 22 - QD2 LEU 52
HA LYS 32 - QD2 LEU 52
QD2 LEU 52 - HA ARG 54
QD2 LEU 52 - HA ARG 66
QD2 LEU 52 - HA ARG 70
Upper H LEU 52 - QD1 LEU 64 4.08 20 0.21 0.32 +++++++++*++++++++++ peak 2647
H LEU 64 - QD1 LEU 64
Upper QD1 LEU 52 - H ALA 53 4.63 6 0.01 0.08 + + + * + + peak 205
Upper H TYR 55 - HB3 TYR 55 3.56 18 0.16 0.31 ++ ++++++++*+++++ ++ peak 685
Upper H TYR 55 - HD2 PRO 56 4.03 20 0.28 0.34 ++*+++++++++++++++++ peak 4580
H TYR 55 - HD3 PRO 56
Upper HA TYR 55 - QE TYR 55 4.46 19 0.21 0.35 ++ +++++++++++++*+++ peak 4639
Upper HB2 PRO 56 - H LEU 57 3.87 15 0.11 0.21 + + +++++++ +*++ ++ peak 219
HG3 PRO 56 - H LEU 57
Upper HB3 PRO 56 - H LEU 57 3.74 14 0.08 0.35 + ++*++++ ++++ ++ peak 220
HG2 PRO 56 - H LEU 57
Upper H LEU 57 - HB3 LEU 57 3.66 15 0.09 0.16 + + +*+++++ ++++ ++ peak 691
Upper HB3 LEU 57 - H LYS 73 3.87 12 0.11 0.32 * ++ +++++++++ peak 789
QB ALA 63 - H LYS 73
H LYS 73 - HG2 LYS 73
H LYS 73 - HG3 LYS 85
Upper QG2 THR 58 - H GLU 59 3.83 9 0.05 0.18 + +++ + +* ++ peak 235
Upper HB2 LEU 64 - HA ASP 67 3.46 9 0.06 0.29 + + ++++ ++ * peak 4742
HB3 ARG 66 - HA ASP 67
HA ASP 67 - HB2 ARG 70
HA ASP 67 - HB3 ARG 70
Upper HB2 LEU 64 - H ARG 71 3.36 8 0.03 0.10 + +++ + * + + peak 306
HB3 ARG 66 - H ARG 71
HB2 ARG 70 - H ARG 71
HB3 ARG 70 - H ARG 71
Upper HB3 LEU 64 - H VAL 65 3.85 7 0.01 0.07 ++ * + + ++ peak 267
H VAL 65 - HG3 ARG 66
Upper H VAL 65 - QG1 VAL 65 3.65 8 0.03 0.11 +++ +++ + * peak 2664
Upper H ARG 69 - HD2 ARG 69 4.41 10 0.04 0.15 ++ + *++ ++++ peak 5820
H ARG 69 - HD3 ARG 69
H ARG 69 - HB VAL 76
Upper HB2 ARG 69 - HA2 GLY 72 4.62 6 0.05 0.31 ++ ++ * + peak 5844
HA2 GLY 72 - HB2 LYS 73
HA2 GLY 72 - HB2 LYS 75
HA2 GLY 72 - HB2 LYS 85
HA2 GLY 72 - HB ILE 89
Upper HB2 ARG 69 - H LYS 73 3.15 8 0.04 0.23 +++*+ + ++ peak 787
H LYS 73 - HB2 LYS 73
H LYS 73 - HB2 LYS 75
H LYS 73 - HB2 LYS 85
H LYS 73 - HB ILE 89
Upper HB2 ARG 69 - H VAL 76 3.78 11 0.04 0.17 + ++++++ + + *+ peak 341
HB3 LYS 73 - H VAL 76
HB3 LYS 75 - H VAL 76
Upper HB3 ARG 69 - H GLY 72 5.27 9 0.05 0.21 + ++ ++ + *++ peak 5839
HG3 ARG 69 - H GLY 72
H GLY 72 - HG3 LYS 73
Upper HB3 ARG 69 - H LYS 73 3.99 13 0.09 0.26 +++ ++++ +* + ++ + peak 790
HG3 ARG 69 - H LYS 73
H LYS 73 - HG3 LYS 73
Upper HB3 ARG 69 - QG1 VAL 76 3.97 6 0.02 0.17 + * + + + + peak 5854
HB3 ARG 69 - QG2 VAL 76
HG3 ARG 69 - QG1 VAL 76
HG3 ARG 69 - QG2 VAL 76
QG1 VAL 76 - QB ALA 77
QG2 VAL 76 - QB ALA 77
Upper HD2 ARG 69 - H VAL 76 3.16 7 0.08 0.53 + ++ + ++* peak 813
HD3 ARG 69 - H VAL 76
H VAL 76 - HB VAL 76
Upper HD2 ARG 69 - H ALA 77 3.73 10 0.11 0.62 +++++ * + + ++ peak 350
HD3 ARG 69 - H ALA 77
HB VAL 76 - H ALA 77
Upper H LYS 73 - HD2 LYS 73 4.41 13 0.04 0.11 *++ + + ++++ + ++ + peak 792
H LYS 73 - HD3 LYS 73
Upper HA LYS 73 - HG3 LYS 73 3.49 7 0.05 0.32 ++ ++ + +* peak 2963
HA LYS 73 - HG2 LYS 75
HA LYS 73 - HG3 LYS 75
Upper HB3 ASN 74 - HA ALA 77 4.20 8 0.06 0.28 * + +++ + + + peak 6130
HA ALA 77 - HB3 ASN 80
HA ALA 78 - HB3 ASN 80
HB3 ASN 80 - HA LYS 83
H MET 31 - H ASP 47
H ASN 42 - H ASP 47
H ASP 47 - H GLU 50
Upper QB ALA 77 - HA GLN 79 3.72 8 0.07 0.30 + + ++ ++ * + peak 5446
QB ALA 78 - HA GLN 79
VdW HA ILE 33 - CD PRO 34 2.60 20 0.26 0.31 ++*+++++++++++++++++
VdW C ILE 33 - H PHE 35 2.45 9 0.16 0.38 +++ + ++* + +
VdW HA LEU 43 - CD PRO 44 2.60 16 0.23 0.30 + + +++++*+++++ +++
VdW CG1 VAL 45 - C VAL 45 2.90 20 0.30 0.31 ++++++++++++++*+++++
VdW HA TYR 55 - CD PRO 56 2.60 8 0.18 0.31 + * + + ++ ++
VdW CG1 VAL 65 - C VAL 65 2.90 13 0.21 0.33 ++ ++ + +*+ +++++
166 violated distance restraints.
6 violated van der Waals restraints.
0 violated angle restraints.
RMSDs for residues 21..66:
Average backbone RMSD to mean : 0.79 +/- 0.22 A (0.42..1.20 A; 20 structures)
Average heavy atom RMSD to mean : 1.21 +/- 0.16 A (0.95..1.51 A; 20 structures)