Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 344.07 29 217.8 2.62 194 115.5 0.90 71 1416.7 76.58 2 348.40 25 210.6 3.87 192 109.5 0.83 64 1442.8 80.23 3 366.36 25 217.3 2.45 244 136.7 0.98 62 1543.9 67.31 4 380.73 29 220.7 3.19 248 142.9 0.96 64 1366.8 73.18 5 391.94 18 227.2 3.37 250 142.8 0.82 70 1559.8 77.38 6 392.98 23 237.0 3.50 295 166.5 1.08 61 1112.5 58.51 7 393.68 29 234.4 2.49 266 152.7 1.19 69 1268.2 80.17 8 396.57 28 233.3 2.64 248 143.4 0.79 65 1596.7 72.37 9 399.73 26 239.5 2.61 281 151.2 1.12 62 1403.3 94.18 10 399.74 26 213.1 2.85 283 157.2 0.87 75 1570.6 64.45 11 401.37 19 216.1 2.86 317 166.8 1.20 71 1578.9 72.41 12 402.68 25 217.7 3.19 242 144.3 1.11 65 1735.8 80.77 13 402.83 28 219.1 2.67 293 155.6 0.97 67 1558.4 83.73 14 406.85 27 233.0 3.46 283 150.9 0.77 68 1611.4 66.88 15 409.04 27 216.6 3.31 255 142.0 0.89 70 1813.7 75.81 16 409.86 27 216.4 2.90 295 154.0 1.04 69 1665.4 84.63 17 410.69 26 222.4 3.23 286 158.7 1.10 61 1445.4126.64 18 412.22 37 234.6 2.81 272 147.2 0.93 66 1350.0 75.37 19 414.50 31 236.4 2.78 276 147.0 0.93 76 1786.9 70.17 20 414.51 28 228.1 3.63 270 141.9 1.14 63 1592.8 65.17 Ave 394.94 27 224.6 3.02 265 146.3 0.98 67 1521.0 77.30 +/- 19.84 4 9.0 0.40 31 13.8 0.13 4 169.1 13.85 Min 344.07 18 210.6 2.45 192 109.5 0.77 61 1112.5 58.51 Max 414.51 37 239.5 3.87 317 166.8 1.20 76 1813.7126.64 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 ARG+ 53 - HB3 GLU- 54 3.08 11 1.27 2.37 ++ ++++ + + + + * # peak 938 # SUP 1.71 HA ARG+ 53 - HD3 LYS+ 63 # SUP 0.64 HA ARG+ 53 - HB3 GLN 102 # SUP 0.09 HA ARG+ 53 - HB3 CYS 123 # SUP 0.02 HG2 GLU- 18 - HA ARG+ 53 # SUP 0.02 Upper HA GLU- 56 - HG3 GLU- 64 3.04 11 1.29 1.90 + + + + *+++ ++ + # peak 991 # SUP 1.04 HA SER 85 - HB2 PRO 86 # SUP 2.97 HG3 GLU- 64 - HA LYS+ 108 # SUP 0.53 HA SER 85 - HB3 PRO 86 # SUP 3.70 HA GLU- 56 - HB2 PRO 86 # SUP 0.73 HA ARG+ 84 - HB2 PRO 86 # SUP 0.48 HA GLU- 56 - HB3 PRO 86 # SUP 1.02 HG3 GLU- 64 - HA SER 85 # SUP 0.02 HG3 GLU- 64 - HA ARG+ 84 # SUP 0.02 HG3 GLU- 64 - HA GLU- 75 # SUP 0.02 Upper HB3 LEU 67 - HB ILE 68 3.48 9 1.37 2.18 * ++ + + +++ + # peak 1365 # SUP 3.24 Upper HB2 LEU 17 - HB3 GLU- 18 3.00 8 1.31 2.49 + + +++* + + # peak 1396 # SUP 3.16 HB2 LEU 17 - HB3 GLU- 50 # SUP 1.26 HB2 LEU 17 - HB ILE 48 # SUP 1.15 Upper HA2 GLY 26 - HB THR 61 2.57 18 1.95 2.30 +++++++++* ++++++ ++ # peak 3343 # SUP 0.22 HA LYS+ 60 - HB THR 61 # SUP 1.83 HA1 GLY 26 - HB THR 61 # SUP 0.02 Upper HG2 PRO 31 - HA ILE 68 4.34 9 1.29 2.43 +* + +++ + ++ # peak 3432 # SUP 1.27 HG2 PRO 31 - HA PHE 34 # SUP 0.51 Upper HG3 PRO 31 - HA ILE 68 4.64 8 1.26 2.79 ++ + + + *+ + # peak 3433 # SUP 1.71 HG3 PRO 31 - HA PHE 34 # SUP 0.68 Upper QD1 ILE 100 - HA LYS+ 113 4.31 7 1.15 2.78 + ++ + ++ * # peak 3784 # SUP 0.66 QD1 ILE 100 - HA PRO 116 # SUP 0.55 QD1 ILE 100 - HA ASP- 115 # SUP 0.48 QD1 ILE 100 - HA GLU- 107 # SUP 0.48 HA MET 97 - QD1 ILE 100 # SUP 0.19 Upper QD PHE 21 - HB3 ARG+ 22 3.49 9 1.44 2.84 +++ + *++ ++ # peak 302 # SUP 2.41 QD PHE 21 - HB3 MET 126 # SUP 0.71 QD PHE 21 - HG3 ARG+ 84 # SUP 0.39 QD PHE 21 - HB3 MET 97 # SUP 0.36 Upper HN LYS+ 66 - HG12 ILE 101 3.87 7 1.03 2.33 + + ++ +* + # peak 25 # SUP 1.96 HN LYS+ 66 - HG3 ARG+ 84 # SUP 0.81 HN LYS+ 66 - HB2 LEU 67 # SUP 1.51 HN LYS+ 66 - HB ILE 100 # SUP 1.34 HN LYS+ 66 - HB3 MET 97 # SUP 0.53 HN LYS+ 66 - HB3 MET 126 # SUP 0.63 Upper HN MET 97 - HA HIS+ 98 3.66 7 1.27 2.20 + *+ + +++ # peak 71 # SUP 1.26 HA ALA 33 - HN MET 97 # SUP 0.46 Upper HN TRP 51 - HD2 PRO 52 3.24 13 1.37 1.77 +++++++ ++ + + +* # peak 170 # SUP 3.26 HN TRP 51 - HA LYS+ 81 # SUP 0.99 HA SER 27 - HN TRP 51 # SUP 0.78 Upper HN THR 96 - HB3 MET 97 4.50 8 1.11 2.33 + + + + + ++* # peak 191 # SUP 1.69 HN THR 96 - HB3 MET 126 # SUP 0.29 HN LEU 17 - HG3 ARG+ 84 # SUP 1.08 HB3 ARG+ 22 - HN THR 96 # SUP 0.02 Upper HA LEU 90 - HN ALA 93 3.48 13 1.63 2.85 ++ +++ *++++ +++ # peak 291 # SUP 0.87 HN ALA 93 - HA THR 106 # SUP 0.08 HN ALA 93 - HA PRO 104 # SUP 0.02 HA ILE 29 - HN ALA 93 # SUP 0.02 HN ALA 93 - HA PRO 112 # SUP 0.02 Upper HG2 PRO 59 - HN VAL 65 3.37 7 1.17 2.59 +*+ + ++ + # peak 742 # SUP 1.23 QG2 ILE 48 - HN VAL 65 # SUP 0.68 HN VAL 65 - HG LEU 67 # SUP 0.41 HN VAL 65 - QG2 ILE 101 # SUP 0.14 HN VAL 65 - QG2 VAL 94 # SUP 0.24 QD1 ILE 19 - HN VAL 65 # SUP 0.09 HG12 ILE 19 - HN VAL 65 # SUP 0.09 Upper HN SER 27 - HA LYS+ 44 4.19 11 1.89 3.75 *+ ++ + + ++ +++ # peak 816 # SUP 1.61 HN SER 27 - HA1 GLY 30 # SUP 0.19 HN SER 27 - HB3 SER 69 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 4.85 7 1.29 2.31 + + +++ *+ # peak 919 # SUP 0.96 HN GLY 30 - HN ASN 57 # SUP 0.10 HN GLY 30 - HN LYS+ 60 # SUP 0.02 Upper HB2 LEU 43 - HB2 LEU 67 3.71 6 0.86 2.67 + + + + * + # peak 3461 # SUP 1.19 HB3 LEU 43 - HB2 LEU 67 # SUP 0.84 HB3 LEU 43 - HG12 ILE 101 # SUP 0.27 HB2 LEU 43 - HG12 ILE 101 # SUP 0.27 HB3 ARG+ 22 - HB3 LEU 43 # SUP 0.25 HB3 ARG+ 22 - HB2 LEU 43 # SUP 0.28 HB3 LEU 43 - HG2 LYS+ 110 # SUP 0.29 HB3 LEU 43 - HG3 LYS+ 110 # SUP 0.29 HB2 LEU 43 - HG2 LYS+ 110 # SUP 0.29 HB2 LEU 43 - HG3 LYS+ 110 # SUP 0.29 HG2 LYS+ 32 - HN LYS+ 55 # SUP 1.74 HG2 LYS+ 32 - HN LYS+ 63 # SUP 0.02 Upper HB ILE 68 - QG2 VAL 122 3.52 6 1.20 3.63 + ++ + +* # peak 3308 # SUP 0.75 HB ILE 68 - QG1 VAL 122 # SUP 1.20 HB ILE 68 - QD1 LEU 90 # SUP 0.52 HB ILE 68 - QG2 ILE 100 # SUP 0.24 HB ILE 68 - HB ILE 101 # SUP 0.10 QD1 ILE 19 - HB THR 95 # SUP 2.42 QD1 ILE 19 - HB THR 39 # SUP 0.52 QD1 ILE 19 - HA1 GLY 92 # SUP 0.58 Upper HA2 GLY 26 - HA LYS+ 44 3.00 10 1.46 3.31 +++ + ++ ++*+ # peak 780 # SUP 1.96 HA1 GLY 26 - HA LYS+ 44 # SUP 1.39 HN LYS+ 44 - QB ALA 70 # SUP 1.56 HN LYS+ 44 - HB3 LEU 67 # SUP 1.22 HN LYS+ 44 - HB2 LYS+ 72 # SUP 1.56 HN LYS+ 44 - HG3 LYS+ 72 # SUP 1.12 HN LYS+ 44 - HD3 LYS+ 108 # SUP 0.60 Upper HD3 PRO 59 - HN THR 95 2.88 8 1.24 3.87 * + + + ++++ # peak 1054 # SUP 1.66 HA PRO 52 - HN THR 95 # SUP 0.81 HA ALA 91 - HN THR 95 # SUP 0.75 HA VAL 65 - HN THR 95 # SUP 0.65 HA PRO 59 - HN THR 95 # SUP 1.06 HA SER 85 - HN THR 95 # SUP 0.62 HA ARG+ 84 - HN THR 95 # SUP 0.44 HA GLU- 56 - HN THR 95 # SUP 0.22 HN THR 95 - HA LYS+ 108 # SUP 0.27 HA GLU- 18 - QG1 VAL 40 # SUP 1.43 HA GLU- 18 - QD1 LEU 67 # SUP 0.53 HA GLU- 18 - QG1 VAL 47 # SUP 0.46 HA GLU- 18 - QG1 VAL 80 # SUP 0.08 HA GLU- 18 - QG2 ILE 100 # SUP 0.22 QD1 LEU 67 - HA GLU- 75 # SUP 0.31 HG13 ILE 68 - HA GLU- 75 # SUP 0.32 Angle PSI LEU 17 116.00 146.00 15 11.55 37.91 ++ + + ++++++*++++ Angle PHI ILE 19 239.00 273.00 12 15.45 49.75 *+ + ++++ ++++ + Angle PSI ILE 19 124.00 144.00 15 28.77 83.73 ++ ++ +++++ *+ + +++ Angle PHI LYS+ 20 204.00 242.00 13 25.68 86.46 + + ++ ++++++* ++ Angle PSI LYS+ 20 128.00 162.00 6 5.35 34.91 + + + + + * Angle PHI PHE 21 237.00 261.00 16 26.92 62.73 + +++++++ +++++ ++* Angle PSI PHE 21 106.00 132.00 15 25.46 70.07 ++ ++ + ++++*+++++ Angle PHI ARG+ 22 225.00 267.00 14 16.94 65.17 + +++++ ++ + ++ ++* Angle PSI ARG+ 22 107.00 141.00 9 6.68 24.07 ++ + ++ + + +* Angle PHI THR 24 276.00 298.00 12 8.95 22.10 + ++ *++ + +++ + + Angle PSI THR 24 313.00 345.00 7 5.93 28.41 ++ + +++ * Angle PHI ASP- 25 248.00 276.00 7 6.63 42.77 + ++ + + *+ Angle PSI ASP- 25 359.00 25.00 9 6.15 20.59 +++ + ++ + + * Angle PHI ASP- 28 210.00 256.00 16 16.71 45.09 +++ + *++++++++ + ++ Angle PSI ASP- 28 127.00 157.00 12 10.88 51.83 +*++++++++ + + Angle PHI ILE 29 214.00 268.00 12 16.63 74.81 ++ +* + + + + ++++ Angle PSI ILE 29 109.00 149.00 15 34.18 80.59 + ++ +++ *++++++++ Angle PSI PRO 31 128.00 150.00 15 24.65 70.52 ++++++ ++* +++ + ++ Angle PHI LYS+ 32 205.00 253.00 14 19.25 51.48 +++ ++++ *+++++ + Angle PSI LYS+ 32 137.00 157.00 15 14.13 36.29 +++++*++++ ++++ + Angle PHI ALA 33 246.00 278.00 13 14.42 41.69 ++ + +*++++ + +++ Angle PSI ALA 33 120.00 148.00 12 8.65 27.02 + +++ ++++ + + +* Angle PHI PHE 34 222.00 260.00 7 3.96 19.43 +*+ + + + + Angle PSI PHE 34 116.00 164.00 8 5.05 12.84 + + *++ + + + Angle PSI PRO 35 119.00 149.00 15 9.38 36.24 +++++++ +* + +++ ++ Angle PHI THR 38 261.00 293.00 7 5.02 29.04 + + + + + + * Angle PSI THR 38 113.00 153.00 7 5.42 28.60 + ++ + + +* Angle PHI VAL 40 282.00 302.00 10 5.33 16.50 + + +++*++ + + Angle PSI VAL 40 319.00 339.00 13 9.94 40.29 ++++ + +++*+ + ++ Angle PHI SER 41 281.00 301.00 8 6.34 35.53 + ++ + *+ ++ Angle PSI SER 41 309.00 329.00 10 7.14 27.64 + ++ *+ + +++ + Angle PHI ALA 42 282.00 302.00 17 11.25 27.96 +++ + +++++++*++++ + Angle PSI ALA 42 314.00 334.00 10 8.18 28.74 + *++++++ + + Angle PHI LEU 43 283.00 303.00 10 6.22 19.78 +++ + *+ ++ + + Angle PSI LEU 43 314.00 338.00 16 22.59 77.38 + + *+++ +++++++ +++ Angle PHI LYS+ 44 263.00 301.00 9 8.17 39.02 + *+ + ++ +++ Angle PSI LYS+ 44 314.00 10.00 15 28.35 72.41 +++ ++ +++*+++ + ++ Angle PHI GLU- 45 283.00 303.00 17 24.84 72.37 ++++ ++* +++++++ +++ Angle PSI GLU- 45 311.00 337.00 12 17.13 84.63 +++ ++ + + ++*++ Angle PHI THR 46 286.00 306.00 19 31.45 80.23 +*+++++++++++++++ ++ Angle PSI THR 46 307.00 333.00 6 9.12 55.84 + ++ + + * Angle PHI VAL 47 286.00 306.00 14 12.21 35.03 ++ ++++ ++++ ++*+ Angle PSI VAL 47 304.00 324.00 11 16.03 75.81 + +++++ + +* ++ Angle PHI ILE 48 291.00 311.00 11 12.00 51.42 + ++ +++ +*+ + + Angle PSI ILE 48 308.00 328.00 13 11.79 34.22 ++++ *++++++++ Angle PHI TRP 51 251.00 281.00 13 10.35 38.24 + +++++ + + ++ *++ Angle PSI TRP 51 110.00 138.00 17 28.94 126.64 ++++ +++++++++++* + Angle PHI ARG+ 53 285.00 305.00 13 10.19 32.10 +++++ ++ +++ *++ Angle PSI ARG+ 53 314.00 334.00 16 20.27 55.54 ++ ++++ +++++ +*+++ Angle PHI GLU- 54 256.00 286.00 16 19.58 40.02 ++ ++++ +++++ ++++* Angle PSI GLU- 54 331.00 13.00 9 7.97 29.38 ++ + * ++ +++ Angle PHI THR 61 232.00 276.00 11 9.92 35.15 *+++ ++++ ++ + Angle PSI THR 61 147.00 175.00 12 8.59 26.60 *++ + + + ++ ++++ Angle PHI VAL 62 289.00 309.00 9 6.53 22.97 +++ * +++ + + Angle PHI VAL 65 225.00 259.00 9 6.29 23.09 ++ + + + + * ++ Angle PSI VAL 65 92.00 130.00 13 12.01 31.09 ++++ ++ + ++ * +++ Angle PHI LYS+ 66 235.00 281.00 14 14.86 44.34 ++++ + +++ ++ +++ * Angle PSI LYS+ 66 118.00 152.00 16 13.46 38.14 ++ ++++*+++ + +++++ Angle PHI LEU 67 223.00 259.00 12 9.76 52.58 +++ +* ++ +++ + + Angle PSI LEU 67 135.00 155.00 19 35.43 80.77 ++++++++ ++*++++++++ Angle PHI ILE 68 227.00 253.00 14 24.49 70.17 ++++ ++ ++ + ++ +*+ Angle PSI ILE 68 110.00 146.00 13 13.99 43.86 + + *+ + + +++++ ++ Angle PHI SER 69 218.00 274.00 12 13.74 64.51 ++ + + + ++ *++++ Angle PSI SER 69 110.00 134.00 14 12.84 43.40 ++ ++ +++ ++ +*+++ Angle PHI LYS+ 72 235.00 261.00 9 9.51 45.21 ++ +* + + + ++ Angle PSI LYS+ 72 116.00 150.00 10 8.06 50.10 ++ + + + *++ ++ Angle PHI VAL 73 244.00 278.00 8 4.90 23.89 + * + + ++++ Angle PSI VAL 73 107.00 137.00 11 7.85 35.83 ++ + ++*+ + +++ Angle PHI THR 79 222.00 272.00 13 8.84 18.06 + + ++* +++ + ++++ Angle PSI THR 79 148.00 174.00 17 20.05 53.07 *++ + +++++++++++++ Angle PHI VAL 80 284.00 304.00 8 7.33 30.51 + ++*+ + + + Angle PSI VAL 80 313.00 333.00 15 10.38 26.47 ++ +++++++*++ + ++ Angle PHI LYS+ 81 287.00 307.00 12 7.72 20.44 ++ ++ ++++* + + + Angle PSI LYS+ 81 309.00 331.00 8 4.53 16.21 +++ * ++ + + Angle PSI ARG+ 84 118.00 162.00 17 21.03 56.09 +++ +++*++ ++++++ ++ Angle PHI SER 85 256.00 276.00 18 18.47 60.24 ++++++ *+ ++++++++++ Angle PSI SER 85 113.00 153.00 14 15.81 48.77 + ++ +++ * ++++ +++ Angle PHI LEU 90 254.00 298.00 13 8.18 27.09 ++++ ++ ++++ *++ Angle PSI LEU 90 119.00 151.00 8 5.59 24.66 * ++ ++ +++ Angle PHI GLY 92 77.00 97.00 14 15.42 59.70 + ++ ++ +*+ +++ +++ Angle PSI GLY 92 349.00 11.00 16 22.37 51.23 +++ + + ++++++++++* Angle PHI ALA 93 251.00 297.00 20 31.78 67.82 ++++++++++++++++*+++ Angle PSI ALA 93 109.00 151.00 20 44.96 80.17 ++++++*+++++++++++++ Angle PHI VAL 94 245.00 279.00 12 11.90 47.90 +++ * + + ++++ + + Angle PSI VAL 94 119.00 147.00 12 9.57 26.25 + +*++ ++++ + + + Angle PHI THR 95 219.00 273.00 8 5.89 22.23 + ++* + + ++ Angle PSI THR 95 113.00 139.00 15 20.18 45.53 +++ + +++*+++++ ++ Angle PHI THR 96 246.00 294.00 17 23.48 54.88 ++++++ +*+++++ ++++ Angle PSI THR 96 116.00 146.00 17 26.13 61.81 ++++++++ ++*++++ ++ Angle PHI MET 97 248.00 292.00 16 16.30 44.04 ++++ ++*++ +++++++ Angle PSI MET 97 120.00 166.00 14 17.10 56.42 + ++ + *++++++ +++ Angle PHI HIS+ 98 248.00 288.00 15 12.41 43.05 *++++++ +++ +++++ Angle PSI HIS+ 98 121.00 149.00 19 42.83 94.18 + ++++++*+++++++++++ Angle PHI VAL 99 242.00 268.00 17 25.06 58.12 +++++++++ +++*++ ++ Angle PSI VAL 99 121.00 143.00 16 21.55 52.98 + + *+++++++++++++ Angle PHI ILE 100 227.00 273.00 9 10.36 64.63 +++ + * +++ + Angle PSI ILE 100 113.00 143.00 10 17.79 64.54 +++ ++ * + +++ Angle PHI ILE 101 252.00 274.00 16 20.23 59.01 ++++++ ++++ + +++*+ Angle PSI ILE 101 107.00 131.00 12 12.88 45.23 + +++ +++ * + +++ Angle PHI GLN 102 231.00 287.00 9 5.92 28.57 + ++ ++*+ + + Angle PHI VAL 105 255.00 287.00 7 4.05 22.39 + + * + + ++ Angle PSI THR 106 112.00 150.00 7 4.46 15.82 + +++ +*+ 21 violated distance constraints. 102 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 9.12 +/- 1.41 A (5.91..10.83 A) Average heavy atom RMSD to mean : 9.58 +/- 1.33 A (6.52..11.21 A)