Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 148.38 9 129.0 3.36 85 58.6 0.66 46 654.2 57.41 2 149.29 3 141.7 3.15 79 61.6 0.63 39 598.7 38.23 3 170.49 7 157.2 2.76 106 72.2 0.67 50 779.5 38.98 4 176.92 5 148.3 2.36 121 80.5 0.70 53 870.0 39.40 5 187.80 6 145.3 3.31 123 74.6 0.59 48 805.1 44.78 6 195.93 6 167.0 2.41 128 81.2 0.95 52 945.6 55.78 7 196.83 8 159.2 2.46 125 79.5 0.67 52 900.4 58.46 8 197.85 11 165.0 2.97 134 77.8 0.70 46 761.2 57.76 9 201.61 9 164.5 2.82 112 74.7 0.67 52 932.3 43.58 10 202.78 11 150.3 3.26 156 93.7 0.76 59 993.7 53.12 11 203.43 7 166.0 3.63 152 87.4 0.70 47 743.3 41.15 12 206.59 11 163.1 3.39 120 72.2 0.67 52 869.7 50.84 13 211.01 14 160.8 2.61 168 91.7 1.04 49 777.4 44.08 14 216.91 16 165.4 4.21 149 89.0 0.74 58 798.0 36.63 15 227.13 13 165.4 2.49 155 92.0 0.74 56 988.1 52.15 16 228.93 10 173.3 3.25 145 89.6 0.72 53 1033.5 53.03 17 229.74 14 177.9 3.19 182 102.4 0.78 54 854.2 47.64 18 229.94 15 167.7 2.59 144 93.6 0.91 60 981.1 38.03 19 229.94 13 175.5 2.60 143 85.1 0.80 55 1011.6 58.60 20 232.60 12 169.3 3.17 186 106.7 0.68 54 960.3 51.08 Ave 202.20 10 160.6 3.00 136 83.2 0.74 52 862.9 48.04 +/- 25.01 4 11.9 0.47 28 12.0 0.11 5 118.4 7.50 Min 148.38 3 129.0 2.36 79 58.6 0.59 39 598.7 36.63 Max 232.60 16 177.9 4.21 186 106.7 1.04 60 1033.5 58.60 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 HB VAL 73 - HA VAL 94 3.89 7 1.24 2.02 +++ ++* + # peak 554 # SUP 1.01 HB VAL 73 - HA THR 106 # SUP 0.37 HA ILE 29 - HG3 PRO 31 # SUP 0.75 HA VAL 94 - HG3 PRO 104 # SUP 0.85 HA ILE 29 - HB2 GLU- 75 # SUP 0.52 HA VAL 94 - HB2 LYS+ 108 # SUP 0.94 Upper QG2 ILE 48 - QD1 ILE 100 2.46 6 1.02 2.15 + ++ * ++ # peak 1199 # SUP 0.83 QD1 ILE 100 - QG2 ILE 101 # SUP 2.71 QG1 VAL 62 - QD1 ILE 100 # SUP 0.09 Upper QD PHE 21 - HB3 ARG+ 22 3.42 7 1.17 2.27 + ++ + ++ * # peak 302 # SUP 2.26 QD PHE 21 - HB3 LYS+ 66 # SUP 0.59 HG13 ILE 19 - QD PHE 21 # SUP 0.83 QD PHE 21 - HG3 ARG+ 84 # SUP 0.28 Upper HN LYS+ 78 - HB THR 79 3.53 7 1.31 1.63 + +++ + + * # peak 300 # SUP 1.88 HN LYS+ 78 - HA ALA 103 # SUP 0.02 HB THR 46 - HN LYS+ 78 # SUP 0.02 HA LEU 17 - HN LYS+ 78 # SUP 0.02 Upper HN VAL 99 - HA ILE 101 3.41 20 2.94 4.21 +++++++++++++*++++++ # peak 537 # SUP 1.53 Upper HG LEU 17 - HN ILE 29 2.90 6 0.99 3.31 * + ++ + + # peak 1283 # SUP 2.71 HD2 PRO 86 - HA THR 96 # SUP 1.29 HD3 PRO 35 - HA THR 96 # SUP 0.02 Angle PSI LEU 17 116.00 146.00 16 14.32 29.93 ++++ +++*+ ++ +++++ Angle PHI ILE 19 239.00 273.00 13 12.26 35.95 +++ + +*+ +++ + ++ Angle PSI ILE 19 124.00 144.00 12 12.35 30.05 + +*+++++ + +++ Angle PHI LYS+ 20 204.00 242.00 12 10.92 34.72 + ++*+++ +++++ Angle PSI LYS+ 20 128.00 162.00 8 4.52 20.78 + ++ ++ + *+ Angle PHI PHE 21 237.00 261.00 12 9.63 50.84 + +++ ++ *+ ++ ++ Angle PSI PHE 21 106.00 132.00 10 7.58 34.22 + ++ + + *++ ++ Angle PHI ARG+ 22 225.00 267.00 7 3.83 18.64 + * ++++ + Angle PSI ARG+ 22 107.00 141.00 7 4.29 17.22 + + + ++ * + Angle PHI THR 24 276.00 298.00 7 5.11 28.55 + + +++*+ Angle PSI THR 24 313.00 345.00 7 3.51 11.39 *+ ++++ + Angle PSI ASP- 28 127.00 157.00 9 7.23 52.15 + + ++* ++++ Angle PHI ILE 29 214.00 268.00 8 4.84 19.48 + ++++++ * Angle PSI ILE 29 109.00 149.00 7 5.84 57.76 +++ *+++ Angle PSI PRO 31 128.00 150.00 18 25.95 48.55 ++++++*++ ++++ +++++ Angle PHI LYS+ 32 205.00 253.00 13 10.44 34.29 ++ *+++++++ ++ + Angle PSI LYS+ 32 137.00 157.00 10 8.43 43.58 ++++ + * + ++ + Angle PHI ALA 33 246.00 278.00 8 5.10 18.90 ++ *++ + ++ Angle PSI ALA 33 120.00 148.00 12 8.91 36.31 + +++ + + + + ++*+ Angle PHI PHE 34 222.00 260.00 12 11.06 44.78 + ++*++ ++ ++ ++ Angle PSI PHE 34 116.00 164.00 8 8.76 41.47 + * + +++ + + Angle PSI PRO 35 119.00 149.00 10 6.82 22.95 + + *+ + + + ++ + Angle PHI THR 38 261.00 293.00 10 6.12 21.89 +++* ++ +++ + Angle PSI THR 38 113.00 153.00 7 5.67 23.68 + + + + + +* Angle PHI VAL 40 282.00 302.00 8 6.90 27.96 ++ ++ *+ + + Angle PSI VAL 40 319.00 339.00 8 5.48 22.57 ++ + + * +++ Angle PHI SER 41 281.00 301.00 11 9.46 27.73 ++++ + +++++ * Angle PHI ALA 42 282.00 302.00 12 8.31 20.47 ++ * +++ ++ + +++ Angle PSI ALA 42 314.00 334.00 10 7.13 23.60 + * +++ + ++++ Angle PSI LEU 43 314.00 338.00 8 6.10 21.64 ++ + ++ * ++ Angle PHI LYS+ 44 263.00 301.00 13 9.49 23.58 ++ ++++ ++ ++++* Angle PSI LYS+ 44 314.00 10.00 9 4.91 30.05 ++ + +++ *++ Angle PHI GLU- 45 283.00 303.00 13 9.46 42.67 + ++ ++ + + *+++++ Angle PHI THR 46 286.00 306.00 10 6.39 20.22 * + + + + + ++++ Angle PHI VAL 47 286.00 306.00 11 6.96 15.70 + ++++ ++ ++ +* Angle PSI VAL 47 304.00 324.00 6 3.90 19.29 + +++* + Angle PHI ILE 48 291.00 311.00 11 7.34 25.14 + + + + +* ++ +++ Angle PSI ILE 48 308.00 328.00 12 9.03 30.95 ++++++ ++ ++ * + Angle PHI TRP 51 251.00 281.00 7 4.96 20.18 + +*+++ + Angle PSI TRP 51 110.00 138.00 10 10.90 53.12 + ++ + * + + ++ + Angle PHI ARG+ 53 285.00 305.00 16 14.59 57.41 *+ + +++++ ++++++++ Angle PSI ARG+ 53 314.00 334.00 16 18.33 58.60 + +++ ++++++++++*+ Angle PHI GLU- 54 256.00 286.00 18 24.35 48.94 ++++++ ++++++++++*+ Angle PSI GLU- 54 331.00 13.00 8 4.29 17.38 + + +++ + * + Angle PHI THR 61 232.00 276.00 12 9.88 30.83 ++++ + + + * ++ ++ Angle PSI THR 61 147.00 175.00 9 6.01 14.98 + + *+ + + ++ + Angle PHI VAL 62 289.00 309.00 14 11.22 39.40 + *+ +++++ +++ +++ Angle PHI VAL 65 225.00 259.00 9 4.68 15.88 ++ + +++ + +* Angle PSI VAL 65 92.00 130.00 11 6.52 17.07 + *+ + + + +++++ Angle PHI LYS+ 66 235.00 281.00 11 8.24 26.87 +++++ ++ ++*+ Angle PSI LYS+ 66 118.00 152.00 12 12.40 58.46 + ++*++++ + ++ + Angle PHI LEU 67 223.00 259.00 15 12.16 42.96 ++ +++++*+ + +++ + + Angle PSI LEU 67 135.00 155.00 8 6.71 34.09 + + +++ *+ + Angle PHI ILE 68 227.00 253.00 8 5.69 28.89 ++ + +* +++ Angle PSI SER 69 110.00 134.00 14 9.81 24.58 ++ + ++*+ +++ ++++ Angle PHI LYS+ 72 235.00 261.00 10 4.54 9.91 ++++ * + ++++ Angle PSI LYS+ 72 116.00 150.00 6 4.61 18.44 + ++ *+ + Angle PSI VAL 73 107.00 137.00 7 4.93 25.29 ++*+ + + + Angle PHI ASN 76 276.00 300.00 7 4.13 13.81 +* + + + ++ Angle PSI ASN 76 320.00 344.00 9 5.17 19.15 + + +++ +*+ + Angle PHI THR 79 222.00 272.00 17 14.82 29.27 + + ++*++++++++ ++++ Angle PSI THR 79 148.00 174.00 12 8.90 34.65 + + ++ ++++++ + * Angle PHI VAL 80 284.00 304.00 8 5.14 19.36 + + ++ + ++ * Angle PSI VAL 80 313.00 333.00 19 12.11 18.65 +*++++++++++++++++ + Angle PSI ARG+ 84 118.00 162.00 11 8.85 31.97 +++++ + * + ++ + Angle PHI SER 85 256.00 276.00 12 8.37 22.32 *+ +++ ++++++ + Angle PSI SER 85 113.00 153.00 9 7.34 37.07 ++ + + + + ++ * Angle PSI GLY 92 349.00 11.00 9 7.44 42.40 ++ + +++ + + * Angle PHI ALA 93 251.00 297.00 10 8.13 40.73 + +++ + ++ ++* Angle PSI ALA 93 109.00 151.00 11 7.14 21.51 ++* ++ + ++ + ++ Angle PHI VAL 94 245.00 279.00 14 17.05 51.08 +++++ +++++ + ++* Angle PSI VAL 94 119.00 147.00 13 12.45 38.21 + + + ++++ + +*+++ Angle PHI THR 95 219.00 273.00 9 11.74 39.74 + ++*+ + +++ Angle PSI THR 95 113.00 139.00 8 9.27 44.08 + ++ *++ + + Angle PSI THR 96 116.00 146.00 14 12.39 42.88 +++ *++ ++++ ++ ++ Angle PHI MET 97 248.00 292.00 15 17.09 55.78 ++++ *+ + +++++ + ++ Angle PSI MET 97 120.00 166.00 10 8.68 35.20 + +++ *+ ++++ Angle PHI HIS+ 98 248.00 288.00 9 9.05 30.88 + + ++ * ++ ++ Angle PSI HIS+ 98 121.00 149.00 15 13.38 49.32 ++++++ ++ + +*++++ Angle PHI VAL 99 242.00 268.00 9 6.19 22.58 + + + + +* ++ + Angle PSI VAL 99 121.00 143.00 12 11.91 33.59 ++ + ++ + +*++ ++ Angle PHI ILE 100 227.00 273.00 19 22.94 53.03 +++++++++++++ +*++++ Angle PSI ILE 100 113.00 143.00 20 21.49 34.40 +++++++++++++++++++* Angle PHI ILE 101 252.00 274.00 13 10.59 47.64 + + ++++++ ++ + * + Angle PSI ILE 101 107.00 131.00 14 10.74 27.09 ++ + ++ ++++*++++ Angle PHI GLN 102 231.00 287.00 7 6.07 30.11 ++ +* + + + Angle PSI GLN 102 122.00 152.00 8 5.61 20.09 * ++++ ++ + 6 violated distance constraints. 87 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.89 +/- 1.96 A (4.06..11.61 A) Average heavy atom RMSD to mean : 7.43 +/- 1.86 A (4.61..11.99 A)