Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 77.02 6 84.1 2.20 39 36.5 0.50 44 607.3 35.31 2 78.72 5 81.5 2.44 50 38.3 0.68 30 498.9 26.34 3 83.53 5 85.0 2.35 32 36.6 0.58 43 591.0 28.42 4 99.47 4 95.9 2.23 65 50.3 0.67 44 698.1 39.35 5 100.30 5 99.2 2.28 54 45.2 0.62 45 582.3 30.11 6 105.96 6 98.7 2.41 62 47.6 0.62 54 754.2 30.20 7 106.47 7 99.0 2.13 58 43.9 0.81 37 645.6 44.53 8 110.61 4 93.9 2.41 64 47.3 0.59 53 919.1 38.07 9 111.47 5 107.0 3.54 51 42.0 0.59 43 632.5 27.18 10 118.56 6 96.6 3.04 35 31.2 0.49 57 907.6 81.55 11 119.73 5 91.8 2.29 52 44.7 0.67 52 1089.7 61.80 12 120.23 4 101.1 2.86 54 43.9 0.64 46 829.3 80.87 13 122.51 5 106.3 2.71 69 52.3 0.57 49 846.1 43.33 14 123.49 5 104.6 2.09 80 56.6 0.74 55 869.3 46.87 15 124.67 6 92.8 2.27 60 51.6 0.58 56 1094.1 57.62 16 129.37 7 105.5 3.29 56 44.8 0.65 39 746.9 70.26 17 132.16 5 110.1 2.50 61 45.8 0.50 47 853.8102.44 18 132.89 5 106.6 2.12 82 59.6 0.66 62 1095.2 50.15 19 135.91 7 110.0 2.08 80 61.0 0.76 54 906.8 67.52 20 137.45 7 117.0 2.39 94 62.6 0.62 60 908.1 50.66 Ave 113.53 5 99.3 2.48 60 47.1 0.63 49 803.8 50.63 +/- 17.88 1 9.1 0.40 15 8.2 0.08 8 173.6 20.61 Min 77.02 4 81.5 2.08 32 31.2 0.49 30 498.9 26.34 Max 137.45 7 117.0 3.54 94 62.6 0.81 62 1095.2102.44 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 4.03 13 1.68 2.35 ++*+++ + + +++ + + # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.54 14 1.96 3.54 +++++++ *+ ++ + ++ # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 13 1.39 2.10 ++++++++ +*+ + + # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper QG1 VAL 107 - HB ILE 119 3.68 9 1.43 1.95 + + ++ +++ *+ # peak 3185 # SUP 0.82 QG1 VAL 107 - HB VAL 108 # SUP 4.08 HG2 PRO 58 - QG1 VAL 107 # SUP 0.27 Upper HA THR 118 - QG2 ILE 119 3.53 16 1.91 2.44 +++ +++++++++ ++* + # peak 3285 # SUP 5.75 QD2 LEU 71 - HA THR 118 # SUP 0.71 Upper HA THR 118 - HG12 ILE 119 4.27 8 1.41 2.06 +++ + + +* + # peak 3289 # SUP 6.66 QG GLN 90 - HA THR 118 # SUP 0.30 Angle PSI GLN 17 110.00 154.00 6 3.60 12.88 + + + +* + Angle PHI VAL 18 248.00 288.00 6 4.40 17.19 + + ++ * + Angle PHI ALA 20 242.00 284.00 7 4.06 20.46 + + + *+ + + Angle PSI ALA 20 113.00 151.00 15 8.80 18.02 + ++++ ++ ++++ +++ * Angle PSI CYS 21 114.00 142.00 20 25.04 44.53 ++++++*+++++++++++++ Angle PHI VAL 24 283.00 303.00 11 5.55 21.16 ++ + *+ + ++ + ++ Angle PHI ASN 28 285.00 305.00 10 5.36 14.18 ++ + ++++ + * + Angle PSI GLU- 29 312.00 334.00 9 4.81 11.16 ++ + *+ ++ + + Angle PHI LEU 31 286.00 306.00 10 7.22 20.67 + + ++++++ * + Angle PHI GLN 32 283.00 303.00 8 6.14 19.44 + +++ * +++ Angle PHI LYS+ 33 287.00 307.00 10 7.66 24.89 + ++*+ ++++ + Angle PHI ALA 34 286.00 306.00 9 5.31 13.50 + + ++++++ * Angle PSI ALA 34 308.00 328.00 19 9.05 20.10 +++++++++++ +++++*++ Angle PHI SER 37 258.00 294.00 10 6.02 37.37 ++ ++ + + + *++ Angle PSI LEU 40 95.00 135.00 8 4.45 19.29 +++ + + * ++ Angle PSI VAL 41 115.00 145.00 12 8.73 30.91 +++ + +++ +++ *+ Angle PHI VAL 42 232.00 260.00 12 10.11 27.23 + ++ + + ++ *++++ Angle PSI VAL 42 118.00 142.00 9 7.52 23.83 + + ++ +* + ++ Angle PHI VAL 43 232.00 262.00 13 8.95 36.22 +++ + +*++ +++ ++ Angle PSI VAL 43 117.00 145.00 9 8.05 41.06 ++ + + + * +++ Angle PHI ASP- 44 240.00 280.00 6 4.25 20.37 * ++ ++ + Angle PSI ASP- 44 93.00 133.00 6 6.89 46.29 + ++ * + + Angle PHI PHE 45 240.00 296.00 6 5.01 25.38 + + ++ + * Angle PSI PHE 45 117.00 137.00 10 9.98 34.76 + + +++*+ ++ + Angle PHI THR 46 220.00 256.00 12 7.92 25.42 ++ + ++++*+ ++ + Angle PSI THR 46 131.00 157.00 7 3.61 20.02 + + + +++ * Angle PSI TRP 49 352.00 24.00 8 4.34 13.51 + + + + + * + + Angle PSI CYS 53 306.00 326.00 6 4.18 21.00 +++* + + Angle PHI ARG+ 54 281.00 301.00 7 3.90 11.60 * ++++ + + Angle PSI ARG+ 54 313.00 333.00 9 4.41 21.09 + +*++ + + + + Angle PSI ILE 56 351.00 19.00 8 5.90 19.42 +++ + *+ ++ Angle PSI PRO 58 315.00 333.00 9 5.80 22.11 + + + + * + +++ Angle PHI PHE 59 285.00 305.00 11 7.91 23.63 +++++ + + + ++ * Angle PSI PHE 59 308.00 328.00 9 8.71 29.70 + + + * +++++ Angle PHI PHE 60 285.00 305.00 9 5.57 18.94 + + +++ ++* + Angle PSI PHE 60 308.00 328.00 10 6.80 24.18 ++++ + + ++ *+ Angle PHI ALA 61 288.00 308.00 6 3.42 9.15 * + + + ++ Angle PSI ALA 61 307.00 327.00 7 4.12 15.17 + + ++ *+ + Angle PSI ASP- 62 307.00 327.00 12 6.56 13.66 ++ +++ + +++* + + Angle PHI LEU 63 281.00 301.00 8 4.47 16.01 + + + + +++* Angle PSI LEU 63 312.00 332.00 11 10.23 27.92 ++++ +*+ + + ++ Angle PHI ALA 64 287.00 307.00 7 4.26 17.28 + + + + * + + Angle PSI ALA 64 308.00 328.00 8 7.41 31.37 + + + *+++ + Angle PHI LYS+ 65 283.00 303.00 8 6.42 30.37 + + ++ *+ + + Angle PHI LEU 67 225.00 271.00 8 6.42 30.52 ++ ++ *+ + + Angle PHI VAL 70 234.00 270.00 6 3.94 20.70 + + * + ++ Angle PSI VAL 70 112.00 142.00 11 8.77 33.71 +++ +++ + +*+ + Angle PHI LEU 71 225.00 265.00 6 6.13 35.90 + + *++ + Angle PSI LEU 71 108.00 138.00 19 32.69 80.87 ++++++++ ++*++++++++ Angle PHI PHE 72 244.00 272.00 16 15.93 46.87 +++++++++++ *+ +++ Angle PSI PHE 72 122.00 146.00 18 29.43 58.69 ++++++++ ++++++* +++ Angle PHI LEU 73 228.00 256.00 19 29.73 102.44 ++++++++ +++++++*+++ Angle PSI LEU 73 139.00 165.00 18 25.83 81.55 ++ ++++++*++++ +++++ Angle PHI LYS+ 74 222.00 248.00 20 23.92 52.48 ++++++++++++++++++*+ Angle PSI LYS+ 74 113.00 139.00 9 7.82 52.91 ++ ++ ++* + + Angle PHI VAL 75 236.00 284.00 6 5.63 41.77 + *+++ + Angle PHI ASP- 76 246.00 300.00 6 3.89 25.01 ++ * + + + Angle PSI ASP- 76 103.00 131.00 9 5.84 15.75 + + ++++* ++ Angle PHI ILE 89 251.00 289.00 6 2.23 7.08 * +++ + + Angle PSI ALA 91 131.00 161.00 16 17.81 43.33 + ++ ++++++*++ ++++ Angle PHI MET 92 230.00 272.00 14 17.52 41.77 + ++ +++ +++*++ ++ Angle PSI MET 92 101.00 153.00 13 13.38 30.34 + +++ +++ +* + +++ Angle PSI THR 94 114.00 146.00 6 6.57 43.99 + ++ + + * Angle PHI PHE 95 224.00 262.00 6 5.68 41.37 + ++ ++ * Angle PSI PHE 95 114.00 138.00 6 4.79 38.07 * + + + ++ Angle PHI MET 96 213.00 245.00 9 4.88 17.19 +*++ + + + + + Angle PSI PHE 97 121.00 145.00 10 6.10 17.21 + ++ ++ +++ * + Angle PHI LEU 98 224.00 252.00 6 3.89 15.91 + + + ++ * Angle PHI LYS+ 106 209.00 251.00 6 3.12 12.88 * + +++ + Angle PHI VAL 107 225.00 245.00 11 5.14 13.17 ++ + +++++ + +* Angle PSI VAL 107 109.00 145.00 13 6.93 17.54 +++*++++ ++ ++ + Angle PHI VAL 108 247.00 289.00 14 7.50 20.15 ++ + *++ + +++++++ Angle PHI ASP- 113 285.00 305.00 7 4.81 19.76 * ++ + + ++ Angle PHI GLU- 114 285.00 305.00 6 4.16 17.55 + + + +* + Angle PHI GLN 116 285.00 305.00 13 6.50 15.09 + + + + +*++++ +++ Angle PSI SER 117 304.00 330.00 7 3.78 12.90 ++ + +* ++ Angle PHI ILE 119 286.00 306.00 11 7.46 18.88 ++ * + + +++ ++ + 6 violated distance constraints. 77 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 5.75 +/- 1.83 A (3.45..9.45 A) Average heavy atom RMSD to mean : 6.22 +/- 1.80 A (3.97..9.99 A)