Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 17.12 120 36.3 0.91 9 16.4 0.36 19 235.6 16.86
2 17.91 126 38.1 0.81 10 16.7 0.55 14 214.4 15.78
3 18.07 130 38.2 0.72 11 16.8 0.47 16 237.6 16.82
4 18.09 130 37.7 0.84 11 18.6 0.55 14 200.1 14.22
5 18.42 126 38.9 0.91 7 16.6 0.41 14 230.1 21.47
6 18.57 135 41.0 0.73 11 17.5 0.27 22 255.6 15.84
7 18.70 139 39.5 0.83 12 19.1 0.56 11 186.9 15.31
8 18.89 139 41.1 0.71 11 16.9 0.29 14 222.3 17.26
9 18.95 134 40.9 0.86 6 17.1 0.29 14 221.8 14.18
10 19.03 132 39.3 0.76 15 19.1 0.52 12 210.7 14.72
11 19.23 138 40.2 0.92 11 18.9 0.52 14 193.8 15.44
12 19.33 130 39.1 0.98 16 19.0 0.31 13 210.0 16.01
13 19.50 129 38.4 0.90 14 19.2 0.54 15 212.2 12.76
14 19.66 139 41.4 0.68 10 19.1 0.52 14 230.9 13.32
15 19.90 137 41.3 0.88 12 16.3 0.39 18 244.7 18.57
16 20.03 137 40.1 0.89 18 20.0 0.60 11 198.1 17.50
17 20.10 134 40.9 0.77 13 19.6 0.55 18 227.2 18.73
18 20.21 138 41.7 0.93 8 17.9 0.38 17 244.8 19.12
19 20.54 114 36.7 1.01 16 19.0 0.65 16 242.9 17.76
20 20.63 149 41.2 0.91 13 20.3 0.55 14 225.9 15.66
Ave 19.14 133 39.6 0.85 12 18.2 0.46 15 222.3 16.37
+/- 0.92 7 1.6 0.09 3 1.3 0.11 3 18.3 2.08
Min 17.12 114 36.3 0.68 6 16.3 0.27 11 186.9 12.76
Max 20.63 149 41.7 1.01 18 20.3 0.65 22 255.6 21.47
Constraints violated in 6 or more structures:
Cutoffs: Upper distance limits : 0.10 A
Lower distance limits : 0.20 A
Angle constraints : 5.00 deg
# mean max. 1 5 10 15 20
Upper HN THR 79 - QG2 THR 79 3.47 20 0.32 0.45 +++++++++++++++++++* # peak 3 # SUP 4.39
Upper QG2 THR 39 - HB THR 79 3.63 20 0.16 0.26 +++++++++++*++++++++ # peak 19 # SUP 1.87
Upper HB3 LYS+ 72 - QD1 LEU 74 3.65 19 0.24 0.43 ++++++++++++++*++++ # peak 47 # SUP 0.71
Upper HB3 LEU 67 - QD1 LEU 74 3.58 7 0.08 0.25 + ++ *+ ++ # peak 57 # SUP 2.96
QB ALA 70 - QD1 LEU 74 # SUP 1.76
HB2 LYS+ 72 - QD1 LEU 74 # SUP 1.43
Upper QG2 VAL 47 - QG2 VAL 65 3.10 11 0.12 0.29 ++++ * +++ + ++ # peak 74 # SUP 1.50
HG3 LYS+ 44 - QG2 VAL 47 # SUP 2.81
QG2 VAL 47 - QG2 ILE 48 # SUP 5.23
Upper QG2 VAL 73 - HN LEU 74 3.17 20 0.47 0.65 ++++++++++++++*+++++ # peak 96 # SUP 0.02
Upper QG2 VAL 62 - HN LYS+ 63 3.29 19 0.28 0.58 +++++++*+ ++++++++++ # peak 100 # SUP 4.77
Upper HA LYS+ 72 - QG2 VAL 73 3.60 20 0.36 0.50 ++++++++++++++*+++++ # peak 106 # SUP 2.84
Upper HB3 SER 49 - HB2 GLU- 50 3.17 19 0.27 0.39 +++++ +++++++++++*++ # peak 143 # SUP 1.60
Upper QG2 VAL 40 - QD1 LEU 74 3.04 9 0.09 0.25 *++ + + + ++ + # peak 150 # SUP 6.39
QD1 LEU 67 - QD1 LEU 74 # SUP 2.26
HG12 ILE 68 - QD1 LEU 74 # SUP 4.76
Upper QG1 VAL 40 - QD1 LEU 74 3.51 19 0.22 0.52 ++++++++++++++++ +*+ # peak 155 # SUP 4.74
Upper HN LYS+ 20 - QG2 THR 96 3.52 9 0.11 0.34 + + +* + ++ ++ # peak 160 # SUP 3.70
HN LYS+ 20 - QG2 VAL 94 # SUP 1.09
Upper QG1 VAL 94 - HN THR 95 3.58 19 0.41 0.92 ++++++++++* ++++++++ # peak 284 # SUP 0.02
HN LYS+ 32 - QG1 VAL 94 # SUP 0.02
Upper HA PRO 104 - QG1 VAL 105 3.01 9 0.12 0.42 ++ ++++ + +* # peak 328 # SUP 1.83
HA PRO 104 - QG2 VAL 105 # SUP 2.44
Upper HA VAL 13 - HN ASN 15 3.38 18 0.29 0.44 +++++ *+++++++++ +++ # peak 366 # SUP 2.09
Upper QG2 VAL 13 - HN ASN 15 3.25 18 0.29 0.70 ++++++++ ++++++*+++ # peak 520 # SUP 2.49
Upper HA LYS+ 32 - QB ALA 33 3.59 20 0.21 0.25 ++++*+++++++++++++++ # peak 565 # SUP 2.60
Upper HB3 GLU- 18 - QB ALA 33 3.53 20 0.39 0.62 +++++*++++++++++++++ # peak 572 # SUP 2.84
HB2 LEU 17 - QB ALA 33 # SUP 1.56
Upper HN ALA 103 - QB ALA 103 2.67 13 0.20 0.35 +++++*++ + ++ ++ # peak 716 # SUP 3.25
Upper QB ALA 103 - HD3 PRO 104 3.33 12 0.23 0.42 +++++*++ ++ ++ # peak 723 # SUP 3.39
Upper QB ALA 103 - HD2 PRO 104 3.05 12 0.12 0.33 +++++*++ ++ ++ # peak 725 # SUP 2.93
Upper QG2 VAL 87 - HA SER 88 3.49 15 0.32 0.65 +++++++ ++ +* +++ + # peak 824 # SUP 2.74
Upper HB2 LEU 17 - QG2 ILE 29 3.38 17 0.22 0.34 ++++++++++++++* ++ # peak 905 # SUP 1.09
HB2 GLN 16 - QG2 ILE 29 # SUP 0.71
Upper HA ARG+ 53 - HN GLU- 54 3.39 15 0.11 0.15 ++ ++++++++*+++ + # peak 926 # SUP 5.14
Upper QG2 ILE 19 - HB3 MET 97 2.93 8 0.14 0.43 + ++ +++ * + # peak 940 # SUP 1.69
Upper HN ILE 48 - QG2 ILE 48 3.43 12 0.13 0.25 + ++++ +++* ++ + # peak 951 # SUP 7.12
HN VAL 47 - QG2 ILE 48 # SUP 4.91
Upper HA LYS+ 108 - HG3 GLU- 109 2.76 9 0.12 0.56 + +++ ++ + * + # peak 992 # SUP 2.83
HA GLU- 107 - HG3 GLU- 109 # SUP 0.65
Upper HB ILE 29 - QD1 ILE 29 2.93 20 0.27 0.28 +++++++++*++++++++++ # peak 994 # SUP 3.87
Upper HA GLU- 12 - HN ASN 15 2.61 17 0.17 0.23 + ++++++ *+++++ ++++ # peak 1007 # SUP 1.42
HA LYS+ 108 - HN LYS+ 110 # SUP 2.10
HA ASN 119 - HN CYS 121 # SUP 0.24
Upper QG2 VAL 40 - HA ASN 76 3.28 8 0.11 0.31 ++ + + *++ + # peak 1054 # SUP 3.89
QG2 VAL 40 - HA GLU- 75 # SUP 3.73
HG3 LYS+ 117 - HA ASN 119 # SUP 1.34
Upper QD1 ILE 68 - HA VAL 73 3.63 9 0.11 0.28 ++ +*+ + + + + # peak 1112 # SUP 2.66
Upper QG2 ILE 19 - QD1 ILE 19 2.77 14 0.35 0.50 ++++ + ++++ * +++ + # peak 1125 # SUP 6.52
Upper HA LEU 90 - HN GLY 92 3.09 20 0.31 0.68 +++++++++++++++++*++ # peak 1127 # SUP 1.00
Upper HB2 GLU- 45 - QD1 ILE 48 3.50 6 0.06 0.20 + + + + *+ # peak 1149 # SUP 1.90
QD1 ILE 48 - HB VAL 62 # SUP 3.03
Upper QD1 ILE 48 - QG2 THR 61 3.67 7 0.10 0.19 + + + + +* + # peak 1154 # SUP 2.94
Upper HB3 LEU 17 - HN ILE 19 3.72 20 0.36 0.47 ++++++++++++++++*+++ # peak 1375 # SUP 4.22
Upper QG2 VAL 80 - HD3 ARG+ 84 3.60 8 0.09 0.37 + + + *+ + ++ # peak 1419 # SUP 1.03
Upper HB3 LEU 90 - HN ALA 91 3.50 13 0.14 0.38 +++++++ ++ * ++ + # peak 1472 # SUP 4.22
Upper HA GLU- 64 - HG2 GLU- 64 3.68 7 0.11 0.40 + ++ + ++* # peak 1802 # SUP 5.13
Upper HA GLU- 18 - HG3 GLU- 18 3.63 13 0.12 0.30 + + + ++ +*+ +++++ # peak 1817 # SUP 4.48
Upper HN GLU- 50 - HG3 GLU- 50 3.51 6 0.07 0.18 + + + + +* # peak 1828 # SUP 5.09
Upper HN LYS+ 32 - HB3 LYS+ 32 3.65 9 0.11 0.21 ++ +* + + ++ + # peak 1850 # SUP 2.95
Upper HN LYS+ 60 - HB3 LYS+ 60 3.45 15 0.18 0.32 ++++++++*+++ + + + # peak 1911 # SUP 5.26
Upper HN VAL 94 - HB VAL 94 3.13 7 0.19 0.62 * ++ ++++ # peak 1924 # SUP 4.38
Upper HN VAL 87 - HB VAL 87 3.43 9 0.16 0.51 +++ + ++ +* + # peak 2028 # SUP 3.72
Upper HA LYS+ 63 - HB3 LYS+ 63 2.84 6 0.08 0.19 +* + + + + # peak 2032 # SUP 4.02
Upper HN VAL 73 - HB VAL 73 3.02 9 0.21 0.47 * ++++++ ++ # peak 2102 # SUP 3.29
Upper HB3 PRO 52 - HB3 ARG+ 53 3.66 17 0.27 0.53 + +++ ++*+ +++++++++ # peak 2113 # SUP 3.82
Upper HB3 GLU- 18 - QG1 VAL 94 3.69 6 0.07 0.37 + + * + + + # peak 2135 # SUP 4.94
QD2 LEU 17 - HB3 GLU- 18 # SUP 3.34
Upper HN GLN 102 - HB3 GLN 102 3.16 14 0.22 0.51 +++++++ +*+ ++ ++ # peak 2153 # SUP 4.17
Upper QD2 LEU 67 - QD1 LEU 74 3.64 20 0.42 0.66 +++++++++++++++++++* # peak 2531 # SUP 2.00
Upper HN LEU 74 - HG LEU 74 3.55 8 0.15 0.56 + + ++ +++* # peak 2532 # SUP 5.40
Upper HA ARG+ 53 - HG3 ARG+ 53 3.24 9 0.17 0.39 + ++ ++ + + +* # peak 2590 # SUP 3.97
Upper HG2 ARG+ 22 - HB2 HIS+ 98 3.66 17 0.25 0.51 + ++++* ++++ +++++++ # peak 2636 # SUP 2.81
Upper HN LEU 74 - QD2 LEU 74 3.37 14 0.28 0.61 +++ ++++ ++ ++ +*+ # peak 2668 # SUP 5.44
Upper HN LEU 43 - HG LEU 43 3.58 12 0.15 0.39 + + ++ +*+ + + ++ + # peak 2669 # SUP 6.52
Upper QG1 VAL 62 - HG3 LYS+ 63 3.57 6 0.12 0.84 ++ + + +* # peak 2706 # SUP 0.59
HG3 LYS+ 63 - QG1 VAL 65 # SUP 1.53
Upper HA LYS+ 60 - HG3 LYS+ 60 3.24 7 0.09 0.33 + +*+ + + + # peak 2715 # SUP 3.97
HG3 LYS+ 60 - HB THR 61 # SUP 3.53
Upper HA LEU 17 - QD1 LEU 17 2.96 20 0.22 0.31 ++++++++++++++*+++++ # peak 2827 # SUP 5.79
Upper QG2 VAL 65 - HN LYS+ 66 3.39 11 0.11 0.36 +++++ + * ++ ++ # peak 2966 # SUP 2.63
Upper HB2 PHE 21 - QG2 VAL 99 3.56 10 0.09 0.20 + ++ ++ + * + + + # peak 2986 # SUP 3.47
Upper HG3 GLU- 64 - QG2 VAL 65 3.12 15 0.22 1.01 +++++ ++++ + +++ *+ # peak 2991 # SUP 3.17
HB3 GLU- 64 - QG2 VAL 65 # SUP 4.59
Upper HG2 ARG+ 22 - QG2 VAL 99 3.49 17 0.18 0.30 ++ +++++++ +++*++++ # peak 2996 # SUP 5.02
QG2 VAL 99 - HB ILE 100 # SUP 2.72
HB3 MET 97 - QG2 VAL 99 # SUP 0.10
Upper QD1 ILE 19 - HB THR 95 3.92 8 0.14 0.50 +++ * + + + + # peak 3308 # SUP 2.96
Upper QD1 LEU 23 - HE3 TRP 51 4.24 12 0.11 0.23 ++++++ + +++ + * # peak 3381 # SUP 1.84
Upper QD2 LEU 23 - HB2 TRP 51 4.29 20 0.37 0.55 ++++++++++*+++++++++ # peak 3396 # SUP 2.27
Upper HN LYS+ 72 - HG3 LYS+ 72 3.80 7 0.06 0.14 + + + + * + + # peak 3418 # SUP 4.86
Upper QD2 LEU 17 - HA ILE 29 3.76 20 0.41 0.68 +++++++++++++*++++++ # peak 3424 # SUP 0.52
QD2 LEU 17 - HA VAL 94 # SUP 0.51
Upper HA LEU 17 - QD2 LEU 17 3.94 6 0.08 0.16 + + + + * + # peak 3425 # SUP 4.80
Upper QD2 LEU 17 - HG13 ILE 19 3.11 20 0.63 0.98 +++++++++++*++++++++ # peak 3427 # SUP 0.49
Upper HA LEU 74 - QD2 LEU 74 3.78 6 0.05 0.16 + ++ +* + # peak 3439 # SUP 5.54
Upper QD PHE 21 - HA VAL 47 4.41 13 0.11 0.24 +++ +++++ ++++* # peak 3446 # SUP 0.95
HZ PHE 21 - HA VAL 47 # SUP 1.06
Upper QD1 LEU 67 - HN ILE 100 3.79 17 0.28 0.49 + +*++++++++++++ + + # peak 3451 # SUP 2.44
Upper HN LYS+ 20 - HG3 LYS+ 20 4.14 16 0.24 0.49 + ++ + +++ ++*++++++ # peak 3460 # SUP 3.98
Upper HG12 ILE 19 - HB THR 95 4.15 6 0.14 0.50 + + + + + * # peak 3470 # SUP 1.50
Upper HG13 ILE 68 - HA VAL 73 4.10 8 0.10 0.23 ++ *+ ++ + + # peak 3475 # SUP 3.09
Upper HA ILE 100 - HG13 ILE 100 3.71 9 0.08 0.22 ++ + +* ++++ # peak 3476 # SUP 5.90
Upper HA LEU 17 - HG LEU 17 3.83 17 0.19 0.32 +++++++++++ + +*+++ # peak 3480 # SUP 5.67
Upper HN LEU 67 - QD2 LEU 67 4.25 7 0.07 0.24 * + + + +++ # peak 3486 # SUP 4.67
Upper HN ILE 68 - HG12 ILE 68 3.89 9 0.08 0.21 + + + +++++* # peak 3488 # SUP 6.70
Upper HG3 ARG+ 53 - HN GLU- 54 3.97 11 0.15 0.36 + +* +++ + ++ + + # peak 3492 # SUP 5.24
Upper HG LEU 17 - HN ILE 19 4.09 20 0.35 0.61 ++++++++++++++++++*+ # peak 3500 # SUP 3.85
Upper HG13 ILE 68 - HB2 HIS+ 98 4.50 17 0.24 0.47 + ++*++ ++ +++++++++ # peak 3538 # SUP 4.57
Upper HB3 HIS+ 98 - HN VAL 99 4.29 12 0.12 0.28 +++ + ++++* + ++ # peak 3545 # SUP 3.64
Upper HB THR 38 - HN THR 39 3.95 8 0.09 0.25 + *+ + + + ++ # peak 3563 # SUP 3.65
HB THR 38 - HN VAL 80 # SUP 0.97
Upper HB2 GLU- 64 - QG1 VAL 65 3.81 19 0.30 0.52 + ++++++++++++++++*+ # peak 3578 # SUP 3.09
HB2 GLU- 64 - QG2 VAL 65 # SUP 3.75
Upper HB3 PRO 86 - QG2 VAL 87 3.98 14 0.19 0.44 ++ +* + ++ + ++++++ # peak 3579 # SUP 4.99
Upper QG1 VAL 40 - HB3 GLU- 75 3.87 7 0.07 0.29 ++ + ++*+ # peak 3582 # SUP 2.10
HB3 GLU- 64 - QG2 VAL 65 # SUP 4.59
Upper QG2 ILE 19 - HG3 MET 97 3.94 11 0.10 0.30 + +++ ++ +++ +* # peak 3623 # SUP 1.38
Upper HG3 GLU- 18 - HA ALA 33 3.77 6 0.05 0.33 + + + ++ * # peak 3650 # SUP 2.00
Upper HZ PHE 21 - HB3 LEU 43 4.52 7 0.08 0.33 + + + + + +* # peak 3700 # SUP 3.87
QD PHE 21 - HB3 LEU 43 # SUP 2.32
Upper HB2 LEU 67 - HN ILE 68 4.28 6 0.06 0.21 + + + + * + # peak 3761 # SUP 5.27
Upper QB ALA 11 - HD3 PRO 31 3.73 15 0.27 0.51 ++++ +++ ++++* +++ # peak 3768 # SUP 1.50
Upper QB ALA 11 - HD2 PRO 31 3.66 8 0.08 0.25 ++ + + *+ + + # peak 3769 # SUP 1.49
Upper QD1 ILE 101 - HN GLN 102 3.68 17 0.27 0.62 + ++ +++++ +*+++++++ # peak 3778 # SUP 4.27
Upper QD1 ILE 48 - HN SER 49 4.04 6 0.07 0.20 +* + + ++ # peak 3790 # SUP 5.80
HN GLU- 45 - QD1 ILE 48 # SUP 2.23
Upper QD1 ILE 19 - HB VAL 80 4.32 6 0.09 0.43 + +* + + + # peak 3794 # SUP 0.75
Upper HA GLU- 45 - QG2 ILE 48 4.11 13 0.14 0.27 + + *++ +++++ +++ # peak 3805 # SUP 2.25
Upper HA VAL 40 - QD1 LEU 43 3.98 11 0.14 0.31 + + ++* + ++++ + # peak 3830 # SUP 3.99
QD1 LEU 43 - HA VAL 80 # SUP 1.05
Upper QG2 THR 95 - HB3 MET 97 2.95 18 0.27 0.42 +++++++++++++ + *+++ # peak 3847 # SUP 1.25
HG3 ARG+ 84 - QG2 THR 95 # SUP 0.65
HG13 ILE 19 - QG2 THR 95 # SUP 1.19
Upper QG1 VAL 94 - HB THR 95 3.28 11 0.18 0.82 + ++++* + +++ + # peak 3850 # SUP 3.83
HA1 GLY 92 - QG1 VAL 94 # SUP 0.34
Upper HB2 GLU- 18 - QG2 VAL 94 3.22 15 0.28 0.58 +++++++ ++ + + ++*+ # peak 3854 # SUP 4.35
Upper QG2 THR 39 - HN SER 41 3.84 20 0.26 0.37 +++++++++++++++++++* # peak 3862 # SUP 3.47
Upper HB THR 61 - QG2 VAL 62 3.60 7 0.09 0.31 +++ * + + + # peak 3876 # SUP 3.77
Upper HB3 PHE 21 - HB ILE 29 4.03 17 0.27 0.50 ++++++*+ + ++ ++++++ # peak 3896 # SUP 2.25
HB3 PHE 21 - HB2 LEU 23 # SUP 1.03
Upper HN ILE 101 - HG13 ILE 101 4.16 18 0.21 0.33 ++ ++++*++++++++++ + # peak 3967 # SUP 5.99
Upper HG3 GLU- 64 - HG12 ILE 101 3.26 18 0.25 0.42 ++*++++++ ++ +++++++ # peak 3972 # SUP 1.93
HB3 GLU- 64 - HG12 ILE 101 # SUP 2.21
Upper HG LEU 17 - HN GLY 30 4.04 20 0.33 0.78 ++++*+++++++++++++++ # peak 3988 # SUP 1.24
Upper QD1 LEU 67 - HB3 MET 97 3.11 10 0.10 0.27 + *+ ++ ++ ++ + # peak 4020 # SUP 1.03
QD1 LEU 67 - HB ILE 68 # SUP 4.59
HG LEU 43 - QD1 LEU 67 # SUP 0.89
HB3 LYS+ 66 - QD1 LEU 67 # SUP 4.05
Upper HB3 LEU 17 - QD1 ILE 19 3.89 20 0.46 0.71 ++++++++++++*+++++++ # peak 4033 # SUP 0.02
HB3 LEU 17 - HG12 ILE 19 # SUP 0.02
HB3 LEU 17 - QG2 VAL 94 # SUP 0.02
Upper HG3 GLN 16 - HN LEU 17 4.11 7 0.07 0.18 ++ + * ++ + # peak 4042 # SUP 4.66
Upper QG2 ILE 19 - HB VAL 80 3.59 14 0.17 0.48 ++++ ++++ * +++++ # peak 4044 # SUP 0.75
Upper HG2 GLU- 18 - HN ILE 19 4.24 13 0.13 0.24 ++ +++++ + + + ++* # peak 4047 # SUP 7.25
Upper HN GLN 16 - HB3 GLN 16 3.83 9 0.09 0.23 ++ * + + ++ + + # peak 4050 # SUP 4.84
Upper HN TYR 83 - HD3 ARG+ 84 4.32 19 0.54 0.80 +++*+++++++++++++++ # peak 4079 # SUP 4.29
Upper HA LYS+ 81 - HG2 LYS+ 81 3.42 13 0.08 0.14 + +++++ + +++ * ++ # peak 4082 # SUP 4.87
Upper HA VAL 73 - QD1 LEU 74 4.04 11 0.13 0.41 ++ ++ +++++ + * # peak 4095 # SUP 4.67
Upper QB ALA 42 - QD1 LEU 43 4.26 6 0.05 0.21 + +*+ + + # peak 4112 # SUP 4.07
Upper HN VAL 62 - HB3 LYS+ 63 4.41 7 0.06 0.29 ++++ + +* # peak 4124 # SUP 3.86
Upper QG1 VAL 47 - HB2 TRP 51 4.57 17 0.22 0.33 +++++ ++++ +++++++* # peak 4168 # SUP 1.30
Upper QD1 ILE 29 - HB2 TRP 51 4.51 20 0.28 0.46 ++++*+++++++++++++++ # peak 4169 # SUP 4.18
Upper HA ARG+ 22 - HA ASP- 28 3.48 20 0.53 0.69 ++*+++++++++++++++++ # peak 4177 # SUP 0.75
Upper HB2 ARG+ 22 - QG2 THR 96 4.05 18 0.23 0.43 +++ ++++++++++ +++*+ # peak 4184 # SUP 1.50
Upper HB3 ARG+ 22 - QG2 THR 96 3.87 19 0.29 0.47 ++++ ++*++++++++++++ # peak 4187 # SUP 1.50
Upper HA ARG+ 53 - HB3 ARG+ 53 2.93 11 0.07 0.13 + +* +++ + ++ + + # peak 4285 # SUP 4.14
Upper HN ARG+ 84 - HD3 ARG+ 84 4.34 15 0.18 0.38 ++++++++ + *+++++ # peak 4297 # SUP 6.31
Upper HD3 ARG+ 84 - QG1 VAL 94 4.07 20 0.55 0.78 ++++++*+++++++++++++ # peak 4309 # SUP 1.13
Upper QD1 ILE 19 - HN LYS+ 20 4.33 17 0.25 0.51 +++++ + +++*++++++ + # peak 4331 # SUP 6.04
Upper QD1 ILE 19 - QD PHE 21 4.44 9 0.10 0.41 + ++ ++ + ++* # peak 4332 # SUP 2.04
QD1 ILE 19 - HZ PHE 21 # SUP 1.69
Upper HD2 PRO 59 - QG2 VAL 65 4.03 8 0.09 0.33 + * ++ ++++ # peak 4360 # SUP 1.43
Upper HD2 PRO 59 - QD1 ILE 101 4.17 9 0.12 0.36 +++ + *+ + + + # peak 4361 # SUP 0.75
Upper HB2 LYS+ 117 - HA ASN 119 3.30 16 0.17 0.30 ++++++*++++ +++ ++ # peak 4362 # SUP 0.94
HB3 LYS+ 63 - HA GLU- 64 # SUP 3.17
Upper HG13 ILE 19 - QD PHE 21 3.90 6 0.06 0.24 + +* + ++ # peak 302 # SUP 1.43
QD PHE 21 - HG2 ARG+ 22 # SUP 3.67
QD PHE 21 - HB3 MET 97 # SUP 0.02
Upper HA TRP 51 - HD1 TRP 51 4.39 10 0.10 0.16 ++ + + +*+ +++ # peak 529 # SUP 3.81
Upper HN GLU- 75 - QE TYR 83 4.05 7 0.08 0.25 ++ +* + + + # peak 536 # SUP 1.73
Upper HA TYR 83 - QE TYR 83 4.28 14 0.17 0.44 ++ ++ +++ * ++++++ # peak 547 # SUP 2.39
HA THR 39 - QE TYR 83 # SUP 0.33
Upper QD TYR 83 - HG3 ARG+ 84 4.00 18 0.24 0.49 *+++++++++++++++ + + # peak 551 # SUP 3.57
HB3 LYS+ 81 - QD TYR 83 # SUP 1.16
Upper HG LEU 23 - HH2 TRP 51 3.99 11 0.20 0.48 +++ ++++*+ + + # peak 557 # SUP 1.50
Upper QE PHE 21 - HG LEU 43 4.18 15 0.23 0.47 +++ +++ ++++++ ++ * # peak 571 # SUP 2.94
Upper QG2 VAL 40 - HN LEU 74 3.59 10 0.11 0.30 + ++*++ ++ + + # peak 31 # SUP 4.99
HG12 ILE 68 - HN LEU 74 # SUP 1.39
QD1 LEU 67 - HN LEU 74 # SUP 0.90
Upper HN ILE 101 - HG12 ILE 101 4.11 13 0.15 0.33 ++ *++ + + +++++ + # peak 53 # SUP 5.99
Upper HN ALA 103 - HG2 PRO 104 4.71 14 0.23 0.40 +++*++++ + ++ +++ # peak 62 # SUP 0.34
HN ALA 103 - HB VAL 105 # SUP 0.22
Upper HN GLU- 50 - HN TRP 51 3.74 12 0.16 0.35 ++ ++ + ++*+ ++ + # peak 172 # SUP 4.62
Upper HN THR 96 - HB3 MET 97 4.81 20 0.38 0.64 +++++++++++++++*++++ # peak 191 # SUP 3.14
HG3 ARG+ 84 - HN THR 96 # SUP 0.75
Upper HG LEU 17 - HN GLU- 18 4.34 15 0.22 0.66 ++ + +++ ++ +++++ *+ # peak 204 # SUP 7.12
HN GLU- 18 - HB ILE 19 # SUP 4.52
Upper HA LYS+ 55 - HN GLU- 56 3.39 16 0.17 0.25 +++++ *+++ ++++++ + # peak 226 # SUP 3.99
Upper QG2 THR 39 - HN ALA 42 4.26 7 0.09 0.26 + *+ ++ ++ # peak 238 # SUP 2.31
Upper HN GLN 16 - HN GLU- 18 4.50 7 0.16 0.61 + + + *+ ++ # peak 248 # SUP 2.82
HN GLU- 10 - HN GLN 16 # SUP 0.16
Upper HN ALA 93 - HN VAL 94 4.23 12 0.09 0.19 ++++++ *+ + +++ # peak 295 # SUP 3.32
Upper HN LYS+ 78 - QE TYR 83 4.69 8 0.09 0.30 + +++ + + * + # peak 304 # SUP 1.34
Upper HN PHE 21 - QG2 VAL 99 4.46 12 0.11 0.25 + + +++* + + +++ + # peak 317 # SUP 3.48
Upper HB3 PRO 52 - HN LYS+ 55 4.27 10 0.20 0.43 ++++ + +*+ + + # peak 420 # SUP 0.75
Upper HB2 GLU- 18 - HN VAL 94 3.73 16 0.53 0.79 *++++++++ ++++++ + # peak 554 # SUP 3.46
Upper HN LYS+ 63 - HB3 GLU- 64 3.95 11 0.15 0.44 ++ + +*+ + ++++ # peak 680 # SUP 2.76
HN LYS+ 63 - HG3 GLU- 64 # SUP 3.62
Upper HN ILE 19 - HN PHE 34 4.22 20 0.36 0.61 ++++++++++++++*+++++ # peak 691 # SUP 3.10
Upper HA SER 27 - HN ASP- 28 3.33 9 0.08 0.20 * +++++ ++ + # peak 824 # SUP 2.61
HA2 GLY 26 - HN ASP- 28 # SUP 1.09
Upper HN ALA 37 - HA THR 38 5.09 19 0.18 0.30 +++++ +++++++++++*++ # peak 841 # SUP 1.47
Upper HB2 PRO 52 - HN GLU- 54 3.85 20 0.26 0.45 ++*+++++++++++++++++ # peak 854 # SUP 3.10
HN GLU- 54 - HA1 GLY 58 # SUP 0.75
Upper HN VAL 87 - HN SER 88 4.21 6 0.09 0.38 *+++ + + # peak 874 # SUP 3.61
Upper HN GLU- 64 - HG2 GLU- 64 3.98 9 0.17 0.57 + + +++ * ++ + # peak 889 # SUP 6.33
Upper HD3 PRO 31 - HN LYS+ 32 4.66 20 0.25 0.30 +++++++++++++*++++++ # peak 1102 # SUP 2.57
HA1 GLY 30 - HN LYS+ 32 # SUP 1.81
Upper HN VAL 99 - HG13 ILE 100 5.02 6 0.06 0.18 + + *++ + # peak 1196 # SUP 4.29
HG13 ILE 68 - HN VAL 99 # SUP 1.50
Upper HA GLU- 12 - HN ASN 15 4.07 8 0.09 0.35 * + + ++ + ++ # peak 1199 # SUP 1.42
Upper HB ILE 101 - HE22 GLN 102 4.40 8 0.11 0.27 + +++ + + + * # peak 1219 # SUP 3.71
Upper HB ILE 101 - HE21 GLN 102 4.65 7 0.12 0.25 + + *+ + ++ # peak 1221 # SUP 3.71
Upper HN LEU 90 - HN ALA 91 4.22 14 0.16 0.32 ++ ++*+++ + +++++ # peak 1308 # SUP 3.16
HD22 ASN 89 - HN ALA 91 # SUP 1.50
Upper HN GLN 16 - HB3 LEU 17 4.78 6 0.06 0.21 + + * ++ + # peak 1332 # SUP 5.85
QB ALA 11 - HN GLN 16 # SUP 0.19
Angle PHI LEU 17 229.00 273.00 15 8.01 12.00 +++++++++* + + + ++
Angle PSI LEU 17 116.00 146.00 8 4.13 9.84 + + + ++ + + *
Angle PHI LYS+ 20 204.00 242.00 9 7.18 19.12 + + + + ++ + *+
Angle PSI LYS+ 20 128.00 162.00 19 10.34 13.65 ++++++++++++ ++++*++
Angle PSI PHE 21 106.00 132.00 12 5.69 10.09 ++++ + + +++ ++*
Angle PSI ASP- 28 127.00 157.00 18 7.53 11.84 ++++*+++ +++++ +++++
Angle PSI ILE 29 109.00 149.00 7 4.28 7.80 * + + + ++ +
Angle PSI PRO 31 128.00 150.00 20 10.82 15.15 ++++++++++++++++*+++
Angle PHI LYS+ 32 205.00 253.00 20 15.62 21.47 ++++*+++++++++++++++
Angle PSI TRP 51 110.00 138.00 15 6.83 10.66 +*+++++++ ++ + ++ +
Angle PHI GLU- 54 256.00 286.00 6 3.71 8.02 + + + + *+
Angle PSI LYS+ 81 309.00 331.00 9 4.65 7.91 ++ + ++ + + + *
Angle PSI ARG+ 84 118.00 162.00 9 4.55 12.70 ++ + + + + * ++
Angle PHI SER 85 256.00 276.00 8 3.91 11.76 + ++ + + * ++
Angle PSI GLY 92 349.00 11.00 6 4.00 9.73 + ++ *++
Angle PSI ALA 93 109.00 151.00 15 8.16 15.66 + + +++++++ ++++ +*
Angle PHI VAL 94 245.00 279.00 12 5.37 10.97 + ++ ++++*+ + + +
Angle PHI MET 97 248.00 292.00 8 4.66 9.71 + *+ + ++++
Angle PSI VAL 99 121.00 143.00 7 4.62 9.35 + +* + ++ +
Angle PHI ILE 100 227.00 273.00 10 4.77 8.69 + * ++ + +++ ++
167 violated distance constraints.
20 violated angle constraints.
RMSDs for residues 16..108:
Average backbone RMSD to mean : 2.29 +/- 0.45 A (1.44..3.69 A)
Average heavy atom RMSD to mean : 2.68 +/- 0.47 A (1.78..4.16 A)