Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 280.90 16 253.1 3.01 176 101.1 0.83 53 864.8 44.25
2 297.77 15 265.5 3.98 183 107.3 0.85 57 850.5 36.60
3 313.03 18 276.3 3.56 177 108.7 0.77 47 739.0 42.27
4 315.86 21 272.8 2.71 191 112.6 0.75 54 887.6 45.22
5 323.34 19 271.5 3.06 195 114.4 0.85 52 934.1 55.97
6 332.73 17 281.1 3.24 212 121.8 0.88 50 904.5 60.23
7 335.62 25 281.0 2.36 230 123.6 0.76 48 817.2 52.09
8 336.26 20 274.6 4.18 200 119.3 0.94 49 844.1 58.52
9 342.50 22 287.9 3.60 205 117.1 0.78 48 859.0 55.98
10 342.72 21 284.0 3.12 226 117.7 1.00 54 944.5 40.17
11 342.81 24 290.9 3.98 191 110.1 0.91 44 627.0 37.06
12 344.80 21 282.5 3.66 207 114.2 0.71 54 1002.9 48.67
13 345.78 27 269.9 3.68 203 118.9 0.87 49 933.3 70.55
14 346.66 20 286.6 3.18 219 118.7 0.90 40 768.5 42.06
15 347.73 18 292.2 2.86 236 136.1 0.84 59 1014.6 32.65
16 348.02 19 285.0 2.76 270 138.2 0.86 56 1020.2 42.94
17 353.49 24 279.1 2.63 218 133.6 0.92 54 946.0 54.14
18 357.51 21 285.2 3.17 232 129.0 0.94 52 941.4 47.90
19 358.47 23 287.8 2.94 215 119.6 0.87 51 1013.1 52.66
20 360.68 17 278.4 3.49 195 111.5 0.79 54 1138.7 90.94
Ave 336.33 20 279.3 3.26 209 118.7 0.85 51 902.6 50.54
+/- 20.23 3 9.2 0.48 22 9.5 0.07 4 111.6 12.94
Min 280.90 15 253.1 2.36 176 101.1 0.71 40 627.0 32.65
Max 360.68 27 292.2 4.18 270 138.2 1.00 59 1138.7 90.94
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 HN ARG+ 47 - QD2 LEU 71 4.56 11 1.73 3.18 + +++ ++ +++ * + # peak 98 # SUP 1.79
HN ARG+ 47 - HB3 LEU 50 # SUP 0.79
QG2 THR 10 - HN ARG+ 47 # SUP 1.26
Upper HB3 MET 46 - HN LEU 61 3.41 9 1.27 2.10 + +++ * + ++ + # peak 159 # SUP 0.73
HB2 LEU 50 - HN LEU 61 # SUP 1.28
QG2 THR 10 - HN LEU 61 # SUP 2.36
HB3 LYS+ 58 - HN LEU 61 # SUP 0.90
HG LEU 35 - HN LEU 61 # SUP 0.27
HB2 LEU 35 - HN LEU 61 # SUP 0.27
Upper HN LYS+ 20 - HB3 TYR 22 4.06 14 1.88 3.46 + ++++++++++ + +* # peak 193 # SUP 1.41
HN LYS+ 20 - HB2 GLN 49 # SUP 0.81
HN LYS+ 20 - HG2 PRO 23 # SUP 1.02
HN LYS+ 20 - HG2 GLN 49 # SUP 0.53
HN LYS+ 20 - HB VAL 84 # SUP 0.15
HN LYS+ 20 - HG2 MET 46 # SUP 0.02
HN LYS+ 20 - QG GLU- 94 # SUP 0.02
Upper HN MET 18 - HN LYS+ 20 3.69 14 1.68 2.23 + ++ +++++++ +++* # peak 198 # SUP 3.08
HN TYR 5 - HN LYS+ 20 # SUP 3.65
HN LYS+ 20 - HN VAL 43 # SUP 1.14
Upper HN MET 46 - HA GLN 49 4.92 18 2.48 3.98 +++++++ ++*++ ++++++ # peak 569 # SUP 1.51
HA THR 10 - HN MET 46 # SUP 0.96
HN MET 46 - HA ILE 79 # SUP 0.85
HA ASN 12 - HN MET 46 # SUP 0.02
Upper QG2 THR 10 - HN ARG+ 78 4.55 9 1.35 2.45 + ++++ *+ ++ # peak 633 # SUP 3.15
HG3 LYS+ 32 - HN ARG+ 78 # SUP 0.77
HG3 LYS+ 20 - HN ARG+ 78 # SUP 0.96
QG2 THR 11 - HN ARG+ 78 # SUP 0.19
HB3 LYS+ 20 - HN ARG+ 78 # SUP 0.25
HN ARG+ 78 - QB ALA 81 # SUP 0.11
Upper QG2 THR 10 - HN ASP- 52 4.94 9 1.44 2.42 + + + + +++*+ # peak 677 # SUP 2.72
HG LEU 50 - HN ASP- 52 # SUP 2.05
HG LEU 31 - HN ASP- 52 # SUP 1.07
Upper HN GLU- 8 - QB LYS+ 32 3.14 7 1.39 2.25 + ++ * + + + # peak 1445 # SUP 1.08
HN GLU- 8 - QB GLU- 60 # SUP 0.59
HB2 LYS+ 69 - HN LEU 71 # SUP 1.98
HN GLU- 8 - HB2 LYS+ 58 # SUP 0.29
HN GLU- 8 - HB2 LEU 50 # SUP 1.14
QB LYS+ 32 - HN LEU 71 # SUP 0.96
HN GLU- 8 - HB2 LYS+ 69 # SUP 0.08
HN LEU 71 - HB VAL 82 # SUP 0.28
Upper HB2 LEU 31 - HG LEU 50 3.47 7 1.14 2.70 + ++ + *+ + # peak 426 # SUP 3.72
HG3 GLN 49 - HG LEU 50 # SUP 4.50
Upper HB3 TYR 5 - HB2 ASP- 6 2.60 20 2.40 2.76 +++++++++++++++*++++ # peak 1205 # SUP 3.74
HB3 TYR 5 - QB ASN 88 # SUP 0.08
HB3 TYR 5 - HG2 GLU- 36 # SUP 0.10
Upper HB2 LYS+ 21 - QD1 ILE 48 3.98 14 1.68 2.28 ++ ++++ +++ +* + ++ # peak 1445 # SUP 5.51
HB2 LYS+ 21 - QB ALA 24 # SUP 1.62
HB2 LYS+ 21 - QD1 LEU 31 # SUP 2.71
Upper HA GLU- 36 - HB2 LEU 37 3.17 15 1.67 2.32 + +++ *++++++ + +++ # peak 1810 # SUP 6.31
HA GLU- 36 - QB ARG+ 78 # SUP 1.79
HA GLU- 36 - QD1 LEU 71 # SUP 1.64
HA GLU- 36 - HB3 LYS+ 58 # SUP 0.96
HA GLU- 36 - HB3 LEU 71 # SUP 0.62
HA GLU- 36 - QB LYS+ 109 # SUP 0.39
QG2 THR 10 - HA GLU- 36 # SUP 0.97
HA GLU- 36 - HB3 LYS+ 66 # SUP 0.32
HD2 LYS+ 34 - HA GLU- 36 # SUP 0.13
Upper HB2 ASP- 44 - HB2 MET 46 3.36 6 1.30 2.23 ++ + + + * # peak 1954 # SUP 2.69
HB3 GLU- 36 - HB2 ASP- 44 # SUP 1.15
HB2 ASP- 44 - HB3 GLN 56 # SUP 0.32
HB2 ASP- 44 - QB GLU- 94 # SUP 0.46
HB2 ASP- 44 - HB2 LEU 71 # SUP 0.08
HB3 GLU- 19 - HB2 ASP- 44 # SUP 0.02
HG3 PRO 23 - HB2 ASP- 44 # SUP 0.10
Upper HG LEU 31 - HE3 LYS+ 32 4.43 11 1.26 2.43 + ++ ++ +++ ++* # peak 2137 # SUP 2.56
HG2 MET 26 - HG LEU 31 # SUP 0.75
HG LEU 31 - HB2 ASP- 52 # SUP 0.66
HG LEU 31 - HB3 PHE 91 # SUP 0.21
HG LEU 31 - HD3 ARG+ 47 # SUP 0.40
Upper HA ALA 81 - HN VAL 84 3.64 20 2.32 2.98 ++*+++++++++++++++++ # peak 2634 # SUP 0.92
HA ALA 81 - HN THR 85 # SUP 0.61
HN SER 67 - HA ALA 81 # SUP 0.62
Upper HB2 LYS+ 20 - HN GLY 25 4.44 20 3.05 4.18 +++++++*++++++++++++ # peak 1665 # SUP 2.20
HG2 LYS+ 20 - HN GLY 25 # SUP 2.63
HN GLY 25 - HB3 LEU 35 # SUP 0.43
HN GLY 25 - QG LYS+ 109 # SUP 0.29
HB3 LEU 7 - HN GLY 25 # SUP 0.28
HN GLY 25 - HG3 LYS+ 58 # SUP 0.25
HN GLY 25 - HG3 ARG+ 47 # SUP 0.11
QG2 THR 10 - HN GLY 25 # SUP 0.09
HA GLN 49 - HD21 ASN 88 # SUP 1.82
Upper HD3 PRO 17 - HB2 LEU 35 3.50 10 1.55 2.75 + + +*+ ++ ++ + # peak 1833 # SUP 3.29
HD3 PRO 17 - HG2 LYS+ 32 # SUP 1.62
HD3 PRO 17 - HG LEU 35 # SUP 3.27
HD3 PRO 17 - HB3 MET 46 # SUP 0.43
HG LEU 31 - HN GLY 72 # SUP 2.54
HG LEU 50 - HN GLY 72 # SUP 1.56
QG2 THR 10 - HN GLY 72 # SUP 2.02
HB3 LEU 31 - HN GLY 72 # SUP 1.56
HN GLY 72 - QB ALA 116 # SUP 0.37
HN GLY 72 - HG13 ILE 79 # SUP 0.24
Upper HG3 PRO 23 - HB3 MET 46 2.70 13 1.76 2.92 + ++ + + +++++++ * # peak 349 # SUP 0.94
HG3 PRO 23 - HG LEU 35 # SUP 2.16
HG3 PRO 23 - HB2 LEU 35 # SUP 1.56
HG3 PRO 23 - HB2 LEU 50 # SUP 0.91
HG3 PRO 23 - HG2 LYS+ 32 # SUP 0.52
HG3 PRO 23 - HB3 LYS+ 58 # SUP 0.69
HG3 PRO 23 - QB LYS+ 32 # SUP 0.29
HN GLU- 36 - QB ARG+ 78 # SUP 1.68
HN GLU- 36 - QD1 LEU 71 # SUP 0.55
QG2 THR 10 - HN GLU- 36 # SUP 0.48
QB GLU- 3 - HN GLU- 36 # SUP 0.08
HD2 LYS+ 20 - HN GLU- 36 # SUP 0.02
HN GLU- 36 - HB3 LYS+ 66 # SUP 0.02
HN GLU- 36 - HB2 LEU 61 # SUP 0.02
HN GLU- 36 - HB3 LYS+ 58 # SUP 0.02
Upper HG2 MET 26 - HB3 MET 46 3.70 7 1.34 2.29 + +++ * + + # peak 1238 # SUP 0.40
HG2 MET 26 - HG2 LYS+ 32 # SUP 2.32
HG2 MET 26 - QB LYS+ 32 # SUP 2.95
HG2 MET 26 - HB2 LEU 35 # SUP 1.24
HG2 MET 26 - HG LEU 35 # SUP 1.18
HG2 MET 26 - HB2 LEU 50 # SUP 0.82
HN LEU 7 - QD1 LEU 50 # SUP 3.41
HN VAL 43 - QD1 LEU 50 # SUP 0.08
Upper QD1 LEU 50 - HN LEU 68 3.09 7 0.91 1.98 ++ + *+ + + # peak 187 # SUP 3.87
QD1 LEU 50 - HN GLU- 60 # SUP 2.59
QD1 LEU 50 - HN LYS+ 69 # SUP 4.45
HN ASN 12 - QD1 LEU 50 # SUP 0.43
QD1 LEU 50 - HN GLU- 89 # SUP 0.23
HB3 PHE 51 - QE TYR 77 # SUP 2.63
QE TYR 77 - HB2 ASP- 93 # SUP 0.82
HB2 ASP- 44 - QE TYR 77 # SUP 1.05
Upper HD22 ASN 12 - HA THR 111 4.27 9 1.57 2.76 + +++ + ++ *+ # peak 1658 # SUP 0.95
HD22 ASN 12 - HB2 SER 27 # SUP 2.28
HD22 ASN 12 - HA LEU 35 # SUP 0.55
HD22 ASN 12 - HA LYS+ 109 # SUP 1.09
HD22 ASN 12 - HA MET 26 # SUP 1.59
HD22 ASN 12 - HA LEU 71 # SUP 0.26
HN LYS+ 32 - HG LEU 50 # SUP 4.47
HN LYS+ 20 - HG LEU 50 # SUP 0.47
Upper HG2 GLU- 36 - HG2 ARG+ 78 3.33 8 1.15 2.29 + +++ *+ ++ # peak 1670 # SUP 2.32
HB2 TYR 5 - HG2 ARG+ 78 # SUP 2.59
HB2 TYR 5 - HG12 ILE 79 # SUP 1.75
HG2 GLU- 36 - HG12 ILE 79 # SUP 0.96
HG2 ARG+ 78 - QB ASN 88 # SUP 0.41
HG13 ILE 9 - QB ASN 88 # SUP 0.59
HB2 ASP- 6 - HG2 ARG+ 78 # SUP 0.33
HA GLN 49 - HN ASN 88 # SUP 3.34
HA ASN 12 - HN ASN 88 # SUP 1.20
Angle PHI VAL 4 218.00 268.00 9 4.80 18.24 + +++ + + * ++
Angle PSI TYR 5 112.00 140.00 18 12.63 27.68 +*+ +++++++++ ++++++
Angle PSI ASP- 6 116.00 142.00 13 13.10 48.94 ++ ++++ *+ ++ ++ +
Angle PHI LEU 7 235.00 273.00 8 5.66 19.01 + + + + *+++
Angle PSI LEU 7 129.00 155.00 12 7.28 21.62 *++++ ++ + + +++
Angle PHI GLU- 8 213.00 249.00 7 6.02 24.68 + ++ + ++*
Angle PSI GLU- 8 115.00 151.00 12 18.80 55.97 ++ +*+ + ++ + +++
Angle PHI ILE 9 234.00 264.00 16 20.29 54.14 +++++ ++ + +++++*+ +
Angle PSI ILE 9 110.00 144.00 7 6.00 36.78 + + + + *+ +
Angle PHI THR 11 207.00 251.00 11 7.89 24.53 * +++ ++ ++ + ++
Angle PSI THR 11 144.00 166.00 10 7.02 31.33 +++ + + ++ * + +
Angle PHI THR 14 243.00 267.00 8 6.63 22.03 + + * + ++++
Angle PSI THR 14 129.00 157.00 8 5.71 23.66 + + + ++ ++*
Angle PSI PHE 16 98.00 152.00 9 4.50 16.36 *+ + + ++ + ++
Angle PSI MET 18 123.00 159.00 12 9.72 26.68 +*+ +++ ++ ++ ++
Angle PHI GLU- 19 246.00 282.00 11 6.70 26.25 +++ + + +++* ++
Angle PSI GLU- 19 121.00 145.00 17 16.40 35.17 +*+++++++++++++ + +
Angle PHI LYS+ 20 207.00 239.00 6 3.52 20.81 + +++* +
Angle PSI LYS+ 20 132.00 160.00 10 7.87 48.81 ++ +++++ +* +
Angle PHI LYS+ 21 245.00 265.00 9 8.76 42.16 ++ + ++ + +*+
Angle PSI LYS+ 21 117.00 149.00 8 4.31 18.05 *+ + ++ ++ +
Angle PSI TYR 22 132.00 170.00 15 13.02 26.48 ++++ ++++++ *+ +++
Angle PSI PRO 23 116.00 148.00 11 10.30 42.94 + + +++ + ++ * ++
Angle PHI SER 27 226.00 276.00 14 18.06 45.23 + +++++ ++++ + +*+
Angle PHI LEU 28 287.00 307.00 8 5.39 19.70 ++ + * +++ +
Angle PHI ASN 29 285.40 305.40 6 4.63 23.89 + * ++++
Angle PSI ASN 29 308.80 328.80 12 10.60 29.95 +++++ + + * ++++
Angle PHI ASP- 30 284.00 304.00 19 16.22 31.91 ++++++++ ++++++++++*
Angle PHI LEU 31 283.30 303.30 7 10.01 89.19 + ++ + + + *
Angle PSI LEU 31 311.50 331.50 14 11.90 22.74 ++++++*++ +++ ++
Angle PHI LYS+ 32 284.90 304.90 12 15.57 90.94 ++ ++ + ++ ++++ *
Angle PSI LYS+ 32 308.50 328.50 9 8.43 43.03 + ++++ + ++ *
Angle PHI LYS+ 33 281.00 301.00 11 7.22 26.67 ++ + ++ ++* +++
Angle PHI LYS+ 34 268.00 304.00 6 2.96 12.31 ++ + * + +
Angle PSI LYS+ 34 317.00 339.00 7 3.31 17.40 + +++ + * +
Angle PHI LEU 35 283.00 303.00 9 6.65 30.93 + + +* ++ + + +
Angle PSI LEU 35 309.00 331.00 7 6.73 34.75 + + + ++ + *
Angle PHI GLU- 36 285.00 305.00 9 7.20 25.13 ++* ++ ++ + +
Angle PSI GLU- 36 308.00 328.00 6 3.20 8.72 *+++ + +
Angle PHI LEU 37 285.00 305.00 9 6.74 37.73 + * ++ +++++
Angle PHI VAL 43 272.00 300.00 8 5.25 21.18 + + + + + + * +
Angle PSI VAL 43 313.00 347.00 13 10.96 21.89 ++ ++++ +++ +* + +
Angle PHI ASP- 44 263.00 299.00 15 12.17 29.71 + ++++*+++ +++ +++
Angle PHI MET 46 217.00 263.00 8 5.85 36.28 ++ + + *+ ++
Angle PSI MET 46 113.00 153.00 11 9.32 31.66 ++ ++* + + ++ ++
Angle PHI ARG+ 47 230.00 266.00 6 3.78 25.03 + + * + + +
Angle PSI ARG+ 47 121.00 141.00 13 15.21 58.52 ++++ ++* +++ + ++
Angle PSI ILE 48 120.00 140.00 17 20.87 47.90 +++++++++ + ++++ *++
Angle PHI GLN 49 217.00 247.00 6 5.40 36.03 + + * + + +
Angle PSI GLN 49 140.00 160.00 16 15.52 47.13 ++ ++++ ++ +++++ +*+
Angle PHI LEU 50 223.00 251.00 6 6.33 43.10 + + * ++ +
Angle PSI LEU 50 110.00 132.00 10 5.70 28.25 ++ + ++++ + +*
Angle PSI PHE 51 123.00 169.00 7 5.84 26.74 +++ + * + +
Angle PHI LYS+ 58 256.00 276.00 6 2.68 12.07 + + + * ++
Angle PHI GLU- 60 237.00 259.00 13 8.27 28.39 ++ ++++++ * ++++
Angle PSI GLU- 60 116.00 148.00 10 9.76 43.59 +++++ +++ +*
Angle PHI THR 62 83.00 103.00 17 14.51 26.74 ++++ ++ +*++++++++ +
Angle PSI THR 62 358.00 18.00 10 5.01 12.42 ++ + + + ++* ++
Angle PHI SER 67 226.00 284.00 16 15.39 42.60 +++ ++++++ ++++++ *
Angle PSI SER 67 151.00 179.00 10 9.84 42.06 +++ +++ *+ + +
Angle PHI LEU 68 289.00 309.00 16 16.15 32.96 ++ ++ + +++*+++++++
Angle PHI LYS+ 69 285.00 305.00 10 5.27 14.50 +++++ + ++ * +
Angle PSI LYS+ 69 313.00 333.00 9 4.54 11.92 ++ ++ + + + + *
Angle PHI ASP- 70 282.00 302.00 20 23.76 45.65 ++++++++++++*+++++++
Angle PSI LEU 71 347.00 19.00 18 29.01 70.55 ++ ++++++ ++*+++++++
Angle PHI GLY 76 76.00 96.00 11 6.62 18.90 ++ ++*+++ + ++
Angle PSI GLY 76 346.00 16.00 6 3.79 16.06 + * + + ++
Angle PSI TYR 77 118.00 156.00 17 18.30 38.10 + ++++++ +++++ ++*++
Angle PHI ARG+ 78 222.00 254.00 10 10.10 55.98 + ++*+ ++ + + +
Angle PSI ARG+ 78 122.00 154.00 7 6.41 31.76 + +++ + * +
Angle PHI ILE 79 234.00 258.00 13 7.22 19.50 +++++ + ++++ *++
Angle PSI ILE 79 115.00 135.00 10 8.62 25.16 + ++ ++ ++ * + +
Angle PHI HIS 80 228.00 268.00 6 3.34 14.62 + +*+ ++
Angle PSI HIS 80 118.00 146.00 6 5.33 42.73 + + + *+ +
Angle PHI ALA 81 234.00 262.00 19 26.80 42.97 ++++*++ ++++++++++++
Angle PSI ALA 81 116.00 148.00 12 9.59 28.21 +++*++ + ++ + ++
Angle PHI VAL 82 199.00 255.00 10 4.61 15.14 +++ ++++ ++ *
Angle PSI VAL 82 134.00 162.00 9 4.66 15.48 +++++ +*++
Angle PHI ASP- 83 255.00 281.00 16 15.72 27.15 +++++++++ + +++ + *+
Angle PSI ASP- 83 112.00 140.00 20 31.29 52.09 ++++++*+++++++++++++
Angle PHI THR 85 268.00 296.00 13 9.02 37.19 ++++ ++ *+ ++++ +
Angle PSI THR 85 329.00 13.00 8 8.60 36.78 +++ + * +++
Angle PHI GLY 86 252.00 272.00 14 12.08 45.22 ++*+++ ++ ++ ++++
Angle PHI ASN 88 261.00 295.00 6 4.47 17.28 +* + + + +
Angle PSI ASN 88 124.00 160.00 14 9.80 19.95 ++ ++ +++ *+ +++++
22 violated distance constraints.
85 violated angle constraints.
RMSDs for residues 1..95:
Average backbone RMSD to mean : 4.22 +/- 0.88 A (2.83..6.24 A)
Average heavy atom RMSD to mean : 4.64 +/- 0.85 A (3.35..6.58 A)