Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 220.52 12 169.8 2.79 128 83.4 0.72 72 1083.6 48.89
2 228.15 14 176.6 2.75 140 84.9 0.73 67 1039.3 39.53
3 241.43 13 177.7 2.56 138 90.2 0.74 60 1193.1 56.04
4 252.35 15 178.6 2.93 135 91.3 0.70 62 1217.5 66.79
5 253.35 15 177.9 2.64 152 100.5 1.16 62 1111.3 98.68
6 268.57 17 180.6 3.01 177 112.3 0.97 76 1296.4 43.17
7 271.47 16 189.3 2.80 149 95.8 0.84 75 1195.8 82.87
8 280.17 19 191.8 2.86 161 98.7 0.93 87 1406.9 77.07
9 283.07 19 186.3 3.44 161 101.5 0.71 69 1334.1 80.86
10 286.76 22 196.9 2.61 202 115.4 0.77 78 1355.0 58.21
11 292.68 18 184.7 3.34 160 106.6 0.81 86 1522.7 81.36
12 295.36 18 195.6 3.52 196 120.7 0.88 82 1321.9 42.23
13 295.93 18 190.7 2.72 186 113.2 0.83 83 1585.0 71.59
14 296.97 15 209.4 2.71 199 118.6 0.91 78 1296.9 59.28
15 297.53 17 199.2 2.58 217 123.5 0.76 76 1326.9 70.75
16 299.74 15 186.4 2.44 184 109.3 0.75 81 1787.8 73.64
17 305.33 19 188.4 3.11 205 122.7 1.19 67 1272.5 66.47
18 305.72 18 205.5 2.93 196 112.0 0.79 82 1448.8 65.69
19 307.47 18 200.5 3.17 187 110.6 0.89 81 1537.4 56.35
20 307.93 18 199.2 2.43 209 121.7 1.19 71 1353.5 70.31
Ave 279.53 17 189.3 2.87 174 106.6 0.86 75 1334.3 65.49
+/- 26.38 2 10.3 0.31 27 12.4 0.15 8 176.6 14.89
Min 220.52 12 169.8 2.43 128 83.4 0.70 60 1039.3 39.53
Max 307.93 22 209.4 3.52 217 123.5 1.19 87 1787.8 98.68
Constraints violated in 6 or more structures:
Cutoffs: Upper distance limits : 1.50 A
Lower distance limits : 0.20 A
Angle constraints : 5.00 deg
# mean max. 1 5 10 15 20
Upper HA ALA 20 - HN THR 23 4.01 12 1.61 2.51 ++++ + + ++ ++*+ # peak 328 # SUP 2.00
HN THR 23 - HA LEU 71 # SUP 0.02
Upper HA LEU 71 - HN LEU 73 4.39 9 1.28 2.01 + ++++ *+ ++ # peak 443 # SUP 2.66
HA VAL 43 - HN LEU 73 # SUP 1.50
Upper HN SER 117 - HA ALA 120 3.30 16 2.24 2.93 ++++++++++ +++ +*+ # peak 616 # SUP 0.56
HA2 GLY 16 - HN SER 117 # SUP 0.49
HN SER 117 - HA LYS+ 121 # SUP 0.24
QB SER 85 - HN SER 117 # SUP 0.02
HA LYS+ 65 - HN SER 117 # SUP 0.02
QB SER 48 - HN SER 117 # SUP 0.02
Upper HA GLU- 36 - HN THR 39 4.43 11 1.55 2.26 + + +*+++ + ++ + # peak 1042 # SUP 2.29
HN THR 39 - HA LYS+ 81 # SUP 0.72
HN THR 39 - HA ARG+ 54 # SUP 0.10
Upper HB VAL 41 - HB VAL 42 3.66 10 1.40 2.12 + + + + *+ + +++ # peak 2583 # SUP 3.78
HB VAL 42 - QB LYS+ 66 # SUP 0.32
Upper HD21 ASN 28 - QB ALA 84 3.33 12 1.39 2.07 *+++ ++++ + + + + # peak 2748 # SUP 1.26
QB ALA 84 - HZ2 TRP 87 # SUP 1.16
HN LEU 63 - QB ALA 84 # SUP 0.52
HN ILE 56 - QB ALA 84 # SUP 0.38
Upper HB2 SER 37 - HB3 PHE 72 4.29 6 1.21 2.72 + ++ * ++ # peak 2883 # SUP 0.69
HA VAL 70 - HB3 PHE 72 # SUP 1.59
HB3 PHE 72 - HA GLN 116 # SUP 1.11
Upper HA THR 118 - QG2 ILE 119 3.55 16 2.13 2.58 * +++++++++ +++ +++ # peak 3285 # SUP 4.47
Upper HA THR 118 - HB ILE 119 4.28 11 1.70 2.33 ++* + + + +++ + + # peak 3288 # SUP 4.78
HB VAL 108 - HA THR 118 # SUP 0.14
Upper HB THR 118 - HA ILE 119 3.16 11 1.41 2.08 +++ ++++ *++ + # peak 3295 # SUP 4.45
HD3 PRO 58 - HB THR 118 # SUP 0.70
Upper HZ PHE 72 - HB VAL 75 2.95 9 1.33 2.52 ++ * +++ + + + # peak 204 # SUP 3.08
HZ PHE 72 - QD1 ILE 119 # SUP 0.84
Upper HB VAL 75 - HB2 PHE 97 3.47 9 1.52 3.52 ++ ++ * ++ ++ # peak 368 # SUP 1.98
HB2 PHE 97 - QD1 ILE 119 # SUP 1.02
HN ASP- 44 - HA MET 92 # SUP 1.80
HN ASP- 44 - HA HIS 122 # SUP 0.33
Upper QD PHE 45 - HB VAL 75 3.40 7 1.28 2.11 + + + +++ * # peak 2433 # SUP 1.17
QD2 LEU 40 - QD PHE 45 # SUP 0.80
HA ASN 28 - HE1 HIS 122 # SUP 1.00
HN GLU- 14 - HA ASN 28 # SUP 1.15
HA ASN 28 - HN LYS+ 99 # SUP 0.51
Upper HB2 LEU 31 - HN LYS+ 38 3.42 13 1.78 2.81 ++++ +++ + + + *+ + # peak 3048 # SUP 1.86
HB2 LEU 31 - HN ARG+ 54 # SUP 1.90
HZ PHE 72 - HB2 MET 96 # SUP 1.41
QD PHE 72 - HB2 MET 96 # SUP 1.07
Upper HA LEU 31 - HN LYS+ 38 3.48 6 1.14 2.05 +*+ + + + # peak 1140 # SUP 1.87
HA LEU 31 - HN ARG+ 54 # SUP 1.98
HE1 TRP 27 - QG2 VAL 43 # SUP 0.57
Upper QD1 ILE 89 - HN MET 96 3.29 7 1.29 2.23 +* + + + ++ # peak 944 # SUP 1.44
QG2 VAL 83 - HN MET 96 # SUP 1.25
HN ARG+ 54 - HB3 PRO 68 # SUP 1.30
HG3 GLN 30 - HN ARG+ 54 # SUP 1.36
HN ARG+ 54 - HB2 LYS+ 111 # SUP 1.08
HB2 GLN 30 - HN ARG+ 54 # SUP 1.65
Angle PSI GLY 16 355.00 15.00 9 5.55 12.38 ++ + ++ + ++ *
Angle PSI GLN 17 129.00 171.00 14 11.25 24.56 + ++*++ ++ +++ +++
Angle PHI VAL 18 244.00 280.00 17 12.36 31.16 ++* ++ + +++++++++++
Angle PSI VAL 18 119.00 141.00 6 4.05 26.69 + +* ++ +
Angle PSI ILE 19 114.00 146.00 9 7.77 28.80 +++* + ++++
Angle PHI ALA 20 250.00 278.00 8 5.23 20.71 + + *+ +++ +
Angle PSI ALA 20 109.00 143.00 12 6.96 20.92 ++++ + * + + ++++
Angle PHI CYS 21 229.00 291.00 6 2.85 10.03 + + + *++
Angle PSI CYS 21 107.00 163.00 20 27.62 48.87 +++++++++++++*++++++
Angle PHI GLU- 25 288.00 308.00 13 7.35 15.40 + + + +++++ +*+ + +
Angle PHI GLU- 29 284.00 304.00 7 4.18 19.82 + + ++ + * +
Angle PSI GLU- 29 312.00 332.00 7 2.77 8.70 + + ++* ++
Angle PSI GLN 30 307.00 327.00 6 3.54 18.58 *++ + ++
Angle PHI LEU 31 285.00 305.00 8 5.38 20.46 + * ++ ++ + +
Angle PSI LEU 31 310.00 330.00 8 6.03 20.67 + +++++ * +
Angle PHI GLN 32 286.00 306.00 15 13.60 32.76 ++++ +*++++++ +++
Angle PHI LYS+ 33 286.00 306.00 10 8.80 31.27 + ++++*+++ +
Angle PHI ALA 34 284.00 304.00 6 4.32 26.36 + + + *++
Angle PSI ALA 34 311.00 331.00 8 6.79 23.14 + + + * ++ ++
Angle PHI ASN 35 285.00 305.00 8 6.99 49.94 + ++ +++ + *
Angle PHI GLU- 36 280.00 300.00 10 9.40 69.26 ++++ + + +*++
Angle PHI SER 37 246.00 280.00 7 4.54 18.70 + ++ + ++ *
Angle PHI LYS+ 38 47.00 67.00 8 5.06 21.45 +++ + + +* +
Angle PSI LYS+ 38 25.00 51.00 6 4.08 16.22 + + *++ +
Angle PHI THR 39 230.00 288.00 9 7.03 26.91 + ++++ +* + +
Angle PSI THR 39 117.00 143.00 12 7.97 31.24 + ++ + + +* +++++
Angle PHI LEU 40 256.00 292.00 6 3.40 14.29 + + + + * +
Angle PSI LEU 40 105.00 139.00 9 6.69 33.18 + +++ * +++ +
Angle PSI VAL 41 111.00 145.00 15 16.23 51.65 + +++++ +++* ++ +++
Angle PHI VAL 42 227.00 263.00 13 16.61 70.06 + + + ++ + * ++++++
Angle PSI VAL 42 110.00 132.00 11 9.58 45.03 + +++ + ++ ++*+
Angle PHI VAL 43 228.00 266.00 9 8.50 40.19 + + +++++ + *
Angle PSI VAL 43 116.00 160.00 13 14.96 43.55 ++ + + +++++ *++ +
Angle PHI ASP- 44 239.00 279.00 10 8.56 40.99 *+++++ + + ++
Angle PSI ASP- 44 102.00 128.00 12 9.24 23.97 + +++*++++++ +
Angle PHI PHE 45 239.00 285.00 7 5.36 38.25 *++ ++ + +
Angle PSI PHE 45 119.00 145.00 12 11.71 28.13 ++ * +++ + ++++ +
Angle PHI THR 46 205.00 237.00 7 7.22 28.39 ++ + + * + +
Angle PSI THR 46 149.00 177.00 11 9.28 38.52 + + ++ ++ +++ * +
Angle PHI ALA 47 225.00 275.00 8 5.25 23.65 +++* + + ++
Angle PSI ALA 47 109.00 151.00 6 3.32 10.59 + + *+++
Angle PSI SER 48 322.00 342.00 7 4.16 17.18 + * ++ + + +
Angle PSI PRO 52 313.00 329.00 11 6.23 17.75 + ++ + + +++ ++ *
Angle PHI CYS 53 288.00 308.00 7 3.34 8.85 ++ + + *++
Angle PSI CYS 53 308.00 328.00 18 13.52 45.48 ++ *+++++++++++ ++++
Angle PHI ARG+ 54 282.00 302.00 13 8.90 36.13 + *+ +++ ++ + ++++
Angle PSI ARG+ 54 310.00 330.00 10 9.32 50.97 ++ * ++ +++ ++
Angle PHI PHE 55 271.00 301.00 10 8.53 51.72 + *+++ + +++ +
Angle PSI PHE 55 319.00 345.00 8 6.73 34.52 + + +*+ ++ +
Angle PSI PRO 58 317.00 327.00 13 13.21 46.19 ++ + + ++++++ ++*
Angle PHI PHE 59 280.00 300.00 12 11.92 46.19 + ++ +++++ + + +*
Angle PSI PHE 59 313.00 333.00 12 14.54 42.26 + ++++++ + +*++
Angle PHI PHE 60 287.00 307.00 13 12.28 50.46 ++ ++ + *++ ++++ +
Angle PSI PHE 60 306.00 326.00 10 6.55 19.14 ++ + +* +++ ++
Angle PHI ALA 61 286.00 306.00 7 4.23 14.79 + ++ + +* +
Angle PSI ALA 61 312.00 332.00 9 9.69 37.15 + ++++ + ++*
Angle PHI ASP- 62 286.00 306.00 12 8.02 20.49 ++ ++ ++ + ++ +*+
Angle PSI ASP- 62 307.00 327.00 11 7.19 24.63 +++* + + + + + + +
Angle PHI LEU 63 287.00 307.00 12 9.87 29.89 ++ ++ ++*+ + + ++
Angle PSI LEU 63 306.00 326.00 14 13.10 36.92 ++*+ +++ ++++ + ++
Angle PHI ALA 64 286.00 306.00 11 8.11 24.37 + + ++ + +*++ ++
Angle PSI ALA 64 307.00 327.00 19 17.43 46.17 ++++++++++++ ++++++*
Angle PHI LYS+ 65 281.00 301.00 11 8.40 32.03 + * +++ +++ ++ +
Angle PSI LYS+ 65 320.00 340.00 8 4.19 16.17 + ++ + +++*
Angle PHI LYS+ 66 264.00 294.00 9 5.03 21.25 ++ + ++ + + *+
Angle PSI LYS+ 66 320.00 354.00 6 4.65 20.81 * +++ + +
Angle PHI VAL 70 230.00 274.00 9 5.82 28.42 + + +* +++ ++
Angle PSI VAL 70 114.00 134.00 12 8.08 20.37 ++ + ++*+ + ++++
Angle PHI LEU 71 230.00 270.00 10 8.95 28.79 ++ ++ +*+ + ++
Angle PSI LEU 71 116.00 136.00 20 34.80 77.07 +++++++*++++++++++++
Angle PHI PHE 72 237.00 271.00 17 18.35 44.50 ++++++ + ++++++ +*++
Angle PSI PHE 72 123.00 143.00 14 28.09 81.36 +++ +++*++ +++++
Angle PHI LEU 73 225.00 253.00 13 14.62 42.41 +++ + +* +++ ++++
Angle PSI LEU 73 132.00 166.00 14 33.32 82.87 ++ *++++ ++++ +++
Angle PHI LYS+ 74 213.00 255.00 19 28.20 48.06 ++++++++ ++++++++++*
Angle PSI LYS+ 74 116.00 140.00 11 13.59 40.50 + + + +*++ ++ + +
Angle PHI VAL 75 228.00 266.00 14 13.45 59.37 ++++++* ++ ++ + + +
Angle PSI VAL 75 118.00 138.00 11 12.86 35.82 +++ + ++ ++ ++ *
Angle PHI ASP- 76 248.00 290.00 11 9.72 38.36 + + +*++ +++ ++
Angle PSI ASP- 76 96.00 136.00 7 5.45 23.01 + + ++ + +*
Angle PSI THR 77 321.00 349.00 13 8.81 26.55 + *+ +++ +++++++
Angle PHI ASP- 78 280.00 304.00 8 6.63 45.46 +++++* + +
Angle PHI LYS+ 81 292.00 312.00 6 4.47 18.56 ++ + *+ +
Angle PHI SER 82 280.00 300.00 6 4.07 22.45 + ++ + *+
Angle PSI SER 82 316.00 336.00 10 5.73 15.84 + ++ * + ++ + ++
Angle PSI VAL 83 303.00 323.00 7 4.09 11.84 + * + ++ + +
Angle PSI ALA 84 309.00 329.00 6 3.36 10.17 + + + + *+
Angle PHI SER 85 285.00 305.00 10 5.04 13.28 *+ ++ + ++ ++ +
Angle PSI SER 85 309.00 329.00 18 8.70 19.64 ++++++* +++++ ++++++
Angle PSI ASP- 86 324.00 344.00 12 7.43 17.02 + *++ ++ +++++ +
Angle PSI TRP 87 350.00 10.00 8 4.91 20.58 + * + + ++ ++
Angle PHI ALA 91 230.00 276.00 15 9.69 22.02 ++++ ++++++++* ++
Angle PSI ALA 91 120.00 154.00 20 38.49 63.16 +++++++++++++++*++++
Angle PHI MET 92 226.00 270.00 19 35.58 52.38 ++++ +++++++++++++*+
Angle PSI MET 92 103.00 165.00 12 16.54 98.68 + +*++++ +++ + +
Angle PSI PRO 93 128.00 154.00 11 12.72 64.25 ++ + +++ ++ + +*
Angle PHI THR 94 210.00 250.00 6 8.47 70.31 +++ + + *
Angle PSI THR 94 127.00 161.00 10 9.41 42.14 + + ++ + +* +++
Angle PHI PHE 95 232.00 254.00 10 9.13 42.44 + ++ +++ + *++
Angle PSI PHE 95 122.00 144.00 11 10.58 65.69 + ++ + + +++ ++*
Angle PSI MET 96 123.00 155.00 9 7.85 25.65 + + + + *++ ++
Angle PHI PHE 97 224.00 258.00 11 12.05 32.11 + ++++ + +++ *+
Angle PSI PHE 97 118.00 138.00 13 9.62 42.41 ++++ ++ + ++* +++
Angle PHI LEU 98 212.00 248.00 9 8.21 33.98 *+ ++++ + + +
Angle PSI LEU 98 140.00 164.00 7 4.17 16.64 + + +* ++ +
Angle PHI LYS+ 99 206.00 226.00 8 3.57 8.73 + + + +*++ +
Angle PSI LYS+ 99 118.00 144.00 6 4.59 22.87 *+ ++ + +
Angle PHI LYS+ 102 232.00 258.00 8 5.79 28.49 + +++ + + *+
Angle PSI LYS+ 102 131.00 163.00 6 4.55 19.35 * + + + + +
Angle PHI ASP- 105 199.00 229.00 6 5.08 35.77 + + + *++
Angle PSI ASP- 105 136.00 156.00 9 8.65 35.03 ++ ++ + +* ++
Angle PSI LYS+ 106 129.00 157.00 6 5.18 29.06 + + * ++ +
Angle PHI VAL 107 216.00 244.00 10 8.23 44.78 ++ + + ++ *+++
Angle PSI VAL 107 121.00 145.00 9 6.01 22.18 + + * +++ +++
Angle PHI VAL 108 242.00 276.00 7 5.95 38.73 + + +++ + *
Angle PSI VAL 108 116.00 140.00 8 6.62 26.21 + ++ *+++ +
Angle PSI LYS+ 111 112.00 174.00 8 6.71 33.20 + ++ + ++ * +
Angle PHI LYS+ 112 291.00 311.00 8 6.05 21.02 *+ + ++ + ++
Angle PSI LYS+ 112 310.00 334.00 8 4.72 26.79 + ++ + * + + +
Angle PHI ASP- 113 288.00 308.00 9 5.02 15.96 +++ * + ++++
Angle PSI ASP- 113 312.00 332.00 7 4.68 25.02 * + ++ +++
Angle PHI GLU- 114 283.00 303.00 10 7.21 20.69 ++ ++ +++* + +
Angle PSI GLU- 114 310.00 330.00 9 8.10 35.39 ++++ + * + ++
Angle PHI LEU 115 286.00 306.00 12 9.50 23.63 + + ++ ++++++ +*
Angle PSI LEU 115 307.00 327.00 11 14.45 49.26 *++ +++ ++ ++ +
Angle PHI GLN 116 286.00 306.00 17 23.65 73.64 +++ ++ +++++ ++*++++
Angle PSI GLN 116 312.00 332.00 14 10.50 40.60 +++ +++ +* ++++ ++
Angle PHI SER 117 287.00 307.00 16 12.44 26.94 ++++++++++ ++++ *+
Angle PSI SER 117 308.00 328.00 7 5.63 35.59 * ++ ++ + +
Angle PHI THR 118 282.00 302.00 14 9.18 20.90 ++*+++ ++++++++
Angle PHI ILE 119 291.00 311.00 12 8.76 29.06 ++ ++ +*+ ++++ +
Angle PHI ALA 120 291.00 311.00 7 4.66 12.66 + + + *+ + +
Angle PHI LYS+ 121 282.00 302.00 6 3.88 22.60 + + ++* +
16 violated distance constraints.
133 violated angle constraints.
RMSDs for residues 16..123:
Average backbone RMSD to mean : 5.91 +/- 1.96 A (3.48..10.13 A)
Average heavy atom RMSD to mean : 6.39 +/- 1.98 A (3.94..10.83 A)