Structural statistics:
str target upper limits van der Waals torsion angles
function # rms max # sum max # rms max
1 16.15 60 0.0419 0.92 10 20.5 0.34 13 2.2921 10.07
2 17.24 64 0.0415 0.87 16 22.8 0.42 11 2.5570 15.66
3 17.26 66 0.0428 0.85 12 23.0 0.35 11 2.3461 13.56
4 17.39 67 0.0425 0.83 14 23.7 0.45 10 2.3184 15.49
5 17.48 72 0.0429 0.93 16 22.6 0.35 10 2.3829 15.19
6 17.48 67 0.0423 0.91 14 23.1 0.42 13 2.5516 15.22
7 17.56 67 0.0442 0.81 12 22.3 0.31 12 2.4163 13.57
8 17.80 71 0.0429 0.94 13 23.0 0.40 12 2.5582 14.57
9 17.82 77 0.0439 0.86 11 22.5 0.31 13 2.5740 10.83
10 18.01 69 0.0438 0.94 17 23.3 0.35 13 2.4342 12.68
11 18.04 74 0.0430 0.93 13 25.5 0.31 11 2.3663 10.23
12 18.10 59 0.0439 0.87 13 23.2 0.36 12 2.5677 14.88
13 18.26 66 0.0437 0.80 18 24.2 0.45 10 2.3453 13.92
14 18.36 70 0.0431 0.91 17 23.6 0.39 14 2.6318 12.26
15 18.36 65 0.0428 0.83 20 24.6 0.45 10 2.3681 12.88
16 18.53 64 0.0443 0.90 12 23.2 0.45 13 2.5450 14.01
17 18.60 70 0.0436 0.85 16 25.6 0.30 16 2.5564 9.35
18 18.71 71 0.0437 0.88 15 24.3 0.34 13 2.7784 16.85
19 19.11 80 0.0442 0.86 18 25.8 0.44 12 2.3472 11.27
20 19.16 64 0.0448 0.89 17 24.9 0.34 13 2.5279 14.16
Ave 17.97 68 0.0433 0.88 15 23.6 0.38 12 2.4732 13.33
+/- 0.70 5 0.0008 0.04 3 1.2 0.05 2 0.1252 2.04
Min 16.15 59 0.0415 0.80 10 20.5 0.30 10 2.2921 9.35
Max 19.16 80 0.0448 0.94 20 25.8 0.45 16 2.7784 16.85
Cut 0.20 0.20 5.00
Constraints violated in 6 or more structures:
# mean max. 1 5 10 15 20
Upper HB2 LEU 17 - HA3 GLY 78 4.37 6 0.11 0.39 + ++ *++ peak 67
Upper QD1 LEU 17 - H HIS 18 4.25 6 0.12 0.47 + ++ ++* peak 3086
Upper QD1 LEU 17 - HA3 GLY 78 3.64 14 0.38 0.59 *++++++ ++ ++++ + peak 3088
Upper QQD LEU 17 - QG2 THR 80 2.71 6 0.16 0.26 + + * + + + peak 89
Upper QQD LEU 17 - H SER 81 3.63 13 0.20 0.29 ++++ + ++ * +++++ peak 2788
Upper QD2 LEU 17 - H HIS 18 4.25 14 0.31 0.50 ++++*++ ++ ++++ + peak 93
Upper QD2 LEU 17 - HA3 GLY 78 3.64 16 0.52 0.72 +++++++++*+ ++++ + peak 527
Upper HE1 HIS 18 - QE LYS 114 3.61 12 0.23 0.34 ++ + +++ + + +++ * peak 14
Upper QQG VAL 20 - HA LYS 114 4.09 7 0.17 0.28 +*+ + ++ + peak 867
Upper HB2 PHE 21 - QG2 THR 115 3.75 12 0.21 0.29 + +++ ++ + + +*++ peak 2644
Upper QD PHE 21 - QQG VAL 71 3.18 20 0.45 0.51 +++*++++++++++++++++ peak 3330
Upper QE PHE 21 - QG2 ILE 63 4.07 15 0.23 0.31 +++++ +++*++++++ peak 1729
Upper QG2 VAL 22 - QD PHE 26 4.34 10 0.22 0.60 + ++++ +* ++ + peak 271
Upper HA PRO 29 - QG2 ILE 32 3.32 15 0.23 0.42 +++*++++ ++++++ + peak 1434
Upper HA PRO 29 - QD1 ILE 32 3.36 19 0.29 0.31 *++++++++++++++++++ peak 1429
Upper QB PRO 29 - H ILE 32 4.22 17 0.22 0.33 + ++++++++ +++++++* peak 3004
Upper HG2 PRO 29 - QD1 ILE 42 3.94 19 0.29 0.37 + +++++++++++*++++++ peak 2491
Upper HA VAL 31 - H MET 35 4.57 13 0.21 0.35 + ++ *++ + +++++ + peak 2714
Upper H ILE 32 - QG2 ILE 32 3.45 19 0.30 0.31 *++++++++++++++++++ peak 1435
Upper QG2 ILE 32 - H VAL 34 4.44 7 0.20 0.39 + ++ + + + * peak 3774
Upper QD1 ILE 32 - H ASN 33 4.26 19 0.24 0.30 ++++*++++++++++++++ peak 4204
Upper H VAL 34 - QG1 VAL 34 3.56 17 0.21 0.25 +++++++++++ *++++ + peak 1462
Upper H MET 35 - QG MET 35 3.54 12 0.24 0.37 + + + ++ + ++ +*++ peak 202
Upper HA ASP 37 - H ARG 38 3.26 7 0.11 0.31 + *++ + ++ peak 1415
Upper QG2 THR 39 - HD3 PRO 40 3.48 18 0.28 0.35 ++++++++++ ++++* +++ peak 3172
Upper HD3 PRO 40 - QD1 ILE 42 4.09 8 0.15 0.27 ++ ++ * + + + peak 3266
Upper H ILE 42 - QQG VAL 43 3.98 10 0.19 0.28 + ++*+ + ++ ++ peak 2960
Upper HA ILE 42 - QG1 VAL 43 4.16 6 0.11 0.31 * ++ + ++ peak 2943
Upper HA ILE 42 - HB VAL 75 4.10 16 0.27 0.47 + +++++ ++++++ ++*+ peak 2836
Upper HA ILE 42 - QQG VAL 75 3.66 20 0.31 0.41 ++++++++++++++++++*+ peak 2793
Upper QG2 ILE 42 - HA SER 44 3.95 20 0.32 0.37 +++++++++++++*++++++ peak 3756
Upper QD1 ILE 42 - H VAL 43 4.17 20 0.85 0.91 +++++++++++++*++++++ peak 3258
Upper H VAL 43 - HB VAL 43 3.24 20 0.47 0.56 +++++++++++*++++++++ peak 1506
Upper H VAL 43 - QG1 VAL 43 3.33 6 0.13 0.29 * ++ + ++ peak 2944
Upper HB VAL 43 - H VAL 75 4.14 19 0.38 0.60 +++++++++++*+++++ ++ peak 2552
Upper QG1 VAL 43 - H VAL 75 4.16 20 0.79 0.94 +++++++++*++++++++++ peak 2946
Upper QQG VAL 43 - H ASP 106 4.90 20 0.38 0.51 ++++++++*+++++++++++ peak 455
Upper H THR 46 - HB THR 46 3.12 20 0.43 0.48 ++++++*+++++++++++++ peak 3541
Upper H THR 46 - QD PRO 48 4.08 20 0.40 0.47 *+++++++++++++++++++ peak 308
Upper HB THR 46 - QQG VAL 103 3.46 20 0.30 0.44 +++++++++++++++++*++ peak 3043
Upper QG2 THR 46 - H LEU 47 2.96 20 0.49 0.56 ++++++++++++++++*+++ peak 3337
Upper QG2 THR 46 - H ASP 106 5.50 20 0.60 0.67 ++++++*+++++++++++++ peak 1988
Upper HG LEU 47 - QE PHE 50 4.69 6 0.16 0.30 + + + + + * peak 2930
Upper QQD LEU 47 - HA VAL 100 3.77 19 0.29 0.39 +++++++++++++++ ++*+ peak 2171
Upper HB2 PRO 48 - HA GLU 70 4.19 20 0.31 0.40 ++++++++++++++*+++++ peak 4406
Upper QE PHE 50 - HG2 PRO 65 4.35 18 0.34 0.44 +++++++ +++++ ++++*+ peak 4559
Upper QE PHE 50 - QG MET 117 4.06 7 0.11 0.28 + +++ + +* peak 914
Upper HB2 GLN 51 - QD PHE 53 4.28 18 0.33 0.66 ++++ +++++ ++++++*++ peak 4227
Upper QB ARG 52 - H CYS 62 5.34 6 0.15 0.39 + + * ++ + peak 930
Upper QG2 ILE 63 - QG2 THR 115 3.02 15 0.22 0.30 ++++ +++++ *++ +++ peak 1696
Upper QG2 ILE 63 - H TYR 116 5.00 8 0.19 0.40 + ++ + * + ++ peak 4595
Upper H VAL 71 - QG1 VAL 71 3.55 20 0.26 0.28 +++*++++++++++++++++ peak 2973
Upper QG2 VAL 79 - H THR 80 3.79 7 0.23 0.49 + + + + + *+ peak 2969
Upper HA SER 81 - H GLU 85 4.36 8 0.18 0.35 + + * + + + ++ peak 3887
Upper QQD LEU 84 - H ASN 86 4.89 13 0.21 0.27 ++*+++ ++ ++ + + + peak 2328
Upper QD2 LEU 87 - QE TYR 116 3.97 12 0.20 0.35 + +* + +++ +++ ++ peak 4041
Upper H GLU 96 - QG2 ILE 119 4.94 9 0.18 0.27 ++ *+ + + +++ peak 4397
Upper H VAL 98 - QE MET 117 4.31 13 0.23 0.30 +++++++* + +++ + peak 4352
Upper QG1 VAL 98 - H THR 99 3.43 20 0.30 0.39 +++++++++++*++++++++ peak 2501
Upper QG1 VAL 98 - H THR 115 4.85 10 0.19 0.39 +++*++ ++ + + peak 552
Upper QG2 ILE 102 - QB MET 111 4.60 13 0.22 0.35 *++++++++ + +++ peak 827
Upper QD1 ILE 102 - HA ALA 112 4.30 15 0.23 0.31 ++++++*+ ++ ++++ + peak 853
Upper QQG VAL 103 - H SER 108 3.76 20 0.44 0.51 ++++++++*+++++++++++ peak 3038
Upper QQG VAL 103 - QB SER 108 3.05 8 0.17 0.30 + ++ *+ +++ peak 4033
Upper H ASN 107 - HD22 ASN 107 5.50 6 0.09 0.35 + ++ + * + peak 1770
Upper H ASN 107 - H SER 108 3.77 20 0.39 0.54 +++++++++++*++++++++ peak 603
Upper H GLU 109 - QG GLU 109 3.76 12 0.14 0.22 +* + + ++ +++ +++ peak 241
Upper HB2 GLU 109 - H LYS 110 3.76 12 0.23 0.46 + + +++++* ++++ peak 4151
Upper HB3 GLU 109 - H LYS 110 3.76 6 0.15 0.31 *++ ++ + peak 4152
Upper H MET 111 - HG2 MET 111 4.11 19 0.27 0.39 ++++++++++++++++*+ + peak 3388
Upper H MET 111 - HG3 MET 111 4.11 14 0.34 0.54 ++*++++++ + +++ + peak 847
Upper HG3 MET 111 - H ALA 112 4.06 7 0.11 0.38 *+ + ++++ peak 848
Upper HA LYS 114 - QE LYS 114 4.62 10 0.17 0.26 + +++ + + + ++* peak 3985
Upper QD LYS 114 - H THR 115 4.67 7 0.12 0.33 * + ++ + + + peak 4496
Upper H LYS 121 - QB ALA 122 4.38 16 0.26 0.37 +++++ + +++ ++++ +*+ peak 3292
Upper HA MET 126 - QE MET 126 3.98 9 0.19 0.40 +++ *+ + + + + peak 4391
Upper H ARG 137 - HG2 ARG 137 4.33 6 0.08 0.24 + + + +*+ peak 2619
Upper QD2 LEU 138 - H HIS 139 4.30 6 0.09 0.27 + + * + ++ peak 3159
Upper QD LYS 141 - QG2 ILE 144 3.02 6 0.09 0.33 + *++ + + peak 3856
Upper QE LYS 141 - HA ILE 144 3.85 20 0.41 0.49 +++++++++++*++++++++ peak 2844
Upper QG1 ILE 144 - HA LYS 148 4.17 14 0.21 0.25 * +++ +++++ ++ +++ peak 4084
Upper QG GLU 145 - H LYS 148 4.23 20 0.35 0.36 +*++++++++++++++++++ peak 1101
Upper QD LYS 154 - H LYS 155 3.98 10 0.20 0.35 +*++ + ++ + + + peak 4378
VdW HG LEU 17 - HA2 GLY 78 2.00 13 0.20 0.35 ++++*+ ++ ++++ +
VdW HA ASP 28 - CD PRO 29 2.60 20 0.30 0.31 +++++++++++*++++++++
VdW O ASN 33 - CA ASP 37 2.90 6 0.19 0.26 ++++ + *
VdW O LEU 36 - CB ASP 37 2.90 6 0.11 0.36 + +++ * +
VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +*++++++++++++++++++
VdW O VAL 43 - N VAL 75 2.75 8 0.20 0.24 + + +++* + +
VdW OG1 THR 46 - O VAL 103 2.60 17 0.21 0.24 +++ +++ +++ ++++*+++
VdW CB TYR 60 - CD PRO 61 3.20 7 0.19 0.45 + + + + *+ +
VdW CB TYR 60 - HD3 PRO 61 2.60 7 0.09 0.27 + + + + *+ +
VdW HA VAL 64 - CD PRO 65 2.60 7 0.17 0.23 ++ ++ + * +
VdW CG1 VAL 90 - C VAL 90 2.90 20 0.25 0.32 +++++++++++++*++++++
VdW O ARG 104 - O ASN 107 2.60 12 0.25 0.35 + *+ +++++ +++ +
VdW CG MET 117 - C MET 117 2.90 9 0.12 0.24 + ++++ * + ++
VdW O ASN 120 - C LYS 121 2.80 16 0.25 0.35 ++ +++++ *++++++ + +
VdW HA ASP 123 - CD PRO 124 2.60 11 0.18 0.29 ++ + + +*+ ++ + +
VdW CG PHE 143 - C PHE 143 2.90 11 0.16 0.21 + + + +++ + +* ++
VdW CG2 ILE 144 - C ILE 144 2.90 16 0.21 0.23 + +++ ++++*+++++++
Angle PSI LEU 17 123.00 153.00 18 7.14 8.56 ++++++ +++++++++*+ +
Angle PHI HIS 18 -140.00 -116.00 7 4.52 7.19 + ++ + + +*
Angle PHI ASP 30 -76.00 -56.00 7 4.27 6.03 + + + + +* +
Angle PHI VAL 34 -81.00 -61.00 19 8.10 10.09 +++++++++++++++++ *+
Angle PSI LEU 36 -34.00 10.00 6 5.09 16.85 + +++ + *
Angle PSI THR 39 120.00 150.00 20 11.00 14.57 +++++++*++++++++++++
Angle PHI VAL 43 -130.00 -110.00 20 7.79 9.58 +++++++*++++++++++++
Angle PSI LEU 47 94.00 144.00 20 9.88 12.26 +++++++++++++*++++++
Angle PSI CYS 62 148.00 170.00 8 4.12 10.08 +*++ + ++ +
Angle PHI ILE 63 -151.00 -129.00 7 2.97 8.80 +*++ + + +
Angle PHI SER 108 -88.00 -50.00 10 4.69 9.87 + +* +++ +++ +
Angle PHI TRP 118 -129.00 -69.00 12 5.89 11.45 * +++++ + + ++++
Angle PSI ASN 120 -9.00 11.00 18 6.12 8.36 ++*++ ++++++++++ +++
Angle PHI PHE 143 -76.00 -56.00 6 2.74 5.92 + ++* + +
Angle PSI PHE 143 -53.00 -33.00 13 6.61 10.46 +++ ++ ++++ ++* +
Angle PHI ILE 144 -73.00 -53.00 9 4.60 6.48 + ++ +++ + * +
Angle PSI ILE 144 -54.00 -34.00 6 4.50 6.10 * +++ + +
Angle PHI THR 146 -80.00 -60.00 10 5.09 5.69 + ++ ++ * ++ ++
83 violated distance constraints.
18 violated angle constraints.
RMSDs for residues 18..123:
Average backbone RMSD to mean : 0.61 +/- 0.08 A (0.49..0.75 A; 20 structures)
Average heavy atom RMSD to mean : 1.17 +/- 0.10 A (0.96..1.34 A; 20 structures)