Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 62.33 6 66.8 2.32 20 26.2 0.62 37 520.5 27.53 2 65.22 3 68.3 2.02 30 31.6 0.59 43 576.8 26.23 3 67.28 4 71.9 2.45 28 32.3 0.49 41 576.5 30.85 4 71.50 5 73.8 2.16 31 34.7 0.70 36 487.0 25.36 5 75.69 4 81.5 2.53 29 34.8 0.63 39 603.4 25.72 6 76.53 5 80.4 2.22 27 31.1 0.53 49 662.8 33.19 7 77.16 3 73.1 2.35 44 38.2 0.69 42 666.6 42.10 8 81.89 3 83.7 2.38 39 35.8 0.61 41 586.1 39.66 9 86.75 3 84.6 2.49 46 41.3 0.63 55 788.8 40.62 10 88.00 3 88.2 2.52 47 42.1 0.59 42 652.2 48.75 11 100.37 6 96.4 2.17 36 40.0 0.58 53 806.7 36.63 12 104.90 3 104.1 2.44 51 44.7 0.56 58 808.1 60.13 13 104.95 4 101.5 2.31 55 52.6 0.68 61 835.1 65.19 14 105.14 6 92.7 2.52 58 43.0 0.70 56 871.5 32.73 15 108.33 5 100.5 2.11 62 51.7 0.65 55 776.2 37.73 16 114.39 6 97.8 3.21 44 42.6 0.60 46 862.7 69.64 17 115.80 3 106.0 2.50 78 55.4 0.56 66 939.2 46.27 18 115.92 4 104.0 2.58 67 46.1 0.57 64 958.5 36.16 19 116.42 7 100.2 2.68 58 44.0 0.59 41 646.5 55.57 20 117.72 5 101.0 2.11 70 53.4 0.74 47 787.6 38.87 Ave 92.81 4 88.8 2.40 46 41.1 0.62 49 720.6 40.95 +/- 19.01 1 12.9 0.26 16 8.0 0.06 9 136.4 12.73 Min 62.33 3 66.8 2.02 20 26.2 0.49 36 487.0 25.36 Max 117.72 7 106.0 3.21 78 55.4 0.74 66 958.5 69.64 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 ALA 20 - HN THR 23 4.04 14 1.75 2.28 + ++++ *++++ + +++ # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.54 11 1.68 3.21 + ++ + + +++* ++ # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 11 1.25 1.98 +++ ++++ *+ ++ # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper HA THR 118 - QG2 ILE 119 3.53 18 2.12 2.58 ++++++++++++ ++ +*++ # peak 3285 # SUP 5.75 QD2 LEU 71 - HA THR 118 # SUP 0.71 Upper HA THR 118 - HG12 ILE 119 4.27 7 1.41 2.22 ++ + *+ + + # peak 3289 # SUP 6.66 QG GLN 90 - HA THR 118 # SUP 0.30 Angle PHI VAL 18 244.00 280.00 7 4.82 23.68 + + ++ + + * Angle PSI VAL 18 119.00 141.00 7 3.87 16.00 ++ ++ ++ * Angle PSI ILE 19 114.00 146.00 11 7.99 22.93 ++ ++* + +++ ++ Angle PSI ALA 20 109.00 143.00 16 9.26 27.82 + ++++++++* + +++++ Angle PSI CYS 21 107.00 163.00 20 20.85 34.89 +++++++++++*++++++++ Angle PSI ASN 28 310.00 330.00 7 3.06 9.52 + *++ + + + Angle PSI GLU- 29 312.00 332.00 11 5.11 9.93 ++ +++*+ + + ++ Angle PHI LYS+ 33 286.00 306.00 8 5.40 21.76 +++ +++*+ Angle PHI ALA 34 284.00 304.00 7 4.40 13.56 ++ ++ + +* Angle PSI ALA 34 311.00 331.00 13 6.92 14.75 ++ + + +++*++ ++ + Angle PHI ASN 35 285.00 305.00 6 4.41 15.39 ++ + + * + Angle PSI GLU- 36 317.00 337.00 6 3.33 9.53 + ++ + * + Angle PHI SER 37 246.00 280.00 7 3.91 11.45 + ++ + * + + Angle PSI THR 39 117.00 143.00 11 9.89 34.32 + + +*++ ++ +++ Angle PHI LEU 40 256.00 292.00 6 6.70 36.63 + * + +++ Angle PSI LEU 40 105.00 139.00 8 5.30 20.82 + + ++++ + * Angle PHI VAL 41 234.00 270.00 7 4.96 27.19 + + + + * + + Angle PSI VAL 41 111.00 145.00 11 5.61 13.92 +++++ ++ ++ *+ Angle PHI VAL 42 227.00 263.00 13 8.75 29.82 + + +++* + +++ ++ + Angle PSI VAL 42 110.00 132.00 12 8.26 35.95 ++++ +++++++* Angle PHI VAL 43 228.00 266.00 9 5.08 31.93 + + + ++ ++ +* Angle PSI VAL 43 116.00 160.00 10 5.98 25.57 +++ +++ + + +* Angle PSI ASP- 44 102.00 128.00 7 3.30 10.35 + + + +* + + Angle PSI PHE 45 119.00 145.00 10 7.30 29.87 + ++++ ++ * ++ Angle PHI THR 46 205.00 237.00 6 3.74 15.92 +*++ + + Angle PSI THR 46 149.00 177.00 6 3.03 16.91 +++ * ++ Angle PSI CYS 53 308.00 328.00 9 5.68 14.81 + + + *++++ + Angle PHI ARG+ 54 282.00 302.00 11 6.39 14.49 + + +*+ ++++ ++ Angle PSI ARG+ 54 310.00 330.00 7 4.59 16.01 ++ + * +++ Angle PSI PHE 55 319.00 345.00 6 3.49 12.00 +*+ + + + Angle PSI PRO 58 317.00 327.00 10 6.63 23.84 + + + ++*++++ Angle PHI PHE 59 280.00 300.00 6 4.27 24.37 + ++* + + Angle PSI PHE 59 313.00 333.00 10 9.64 33.92 ++*+ ++ +++ + Angle PHI PHE 60 287.00 307.00 11 8.45 26.90 *+++ + +++++ + Angle PSI PHE 60 306.00 326.00 6 3.78 12.64 + + + *+ + Angle PHI ALA 61 286.00 306.00 6 3.32 14.34 + + + +* + Angle PHI ASP- 62 286.00 306.00 6 2.84 10.68 + +* +++ Angle PSI ASP- 62 307.00 327.00 10 5.64 14.83 + ++++ ++* ++ Angle PHI LEU 63 287.00 307.00 7 3.91 17.73 + ++ + + *+ Angle PSI LEU 63 306.00 326.00 13 8.22 24.64 ++*+ ++++++ ++ + Angle PHI ALA 64 286.00 306.00 14 7.37 16.76 ++ + ++* ++ + ++++ + Angle PSI ALA 64 307.00 327.00 10 5.31 17.59 ++ + ++ ++* + + Angle PHI LYS+ 65 281.00 301.00 8 5.75 27.47 + +++ ++ + * Angle PHI LYS+ 66 264.00 294.00 8 7.51 36.11 + + ++ +++ * Angle PSI LYS+ 66 320.00 354.00 14 8.27 20.46 ++ ++ ++++++++ + * Angle PSI VAL 70 114.00 134.00 8 4.99 27.08 + + + + * +++ Angle PSI LEU 71 116.00 136.00 20 29.12 65.19 ++++++++++++*+++++++ Angle PHI PHE 72 237.00 271.00 15 13.89 48.44 +++++ ++++++++ * + Angle PSI PHE 72 123.00 143.00 19 24.54 40.62 ++++++++*+++++++++ + Angle PHI LEU 73 225.00 253.00 19 22.77 37.73 +++++++++++ ++*+++++ Angle PSI LEU 73 132.00 166.00 12 18.34 69.64 ++++++ ++ *+++ Angle PHI LYS+ 74 213.00 255.00 19 21.27 44.83 +++++++++++*+++ ++++ Angle PHI VAL 75 228.00 266.00 10 8.51 52.65 ++ ++ ++ +*++ Angle PHI THR 77 288.00 308.00 7 3.54 14.06 + + ++ + * + Angle PSI SER 82 316.00 336.00 8 4.40 11.62 ++ + + +* + + Angle PHI ALA 84 288.00 308.00 8 4.53 12.58 + + + + *+++ Angle PSI ASP- 86 324.00 344.00 8 3.95 16.26 +++++ ++ * Angle PHI TRP 87 253.00 289.00 6 2.69 7.54 ++ ++ + * Angle PSI PRO 93 128.00 154.00 10 7.37 28.93 ++ +++ +* +++ Angle PHI THR 94 210.00 250.00 9 5.87 28.62 + ++++ ++ * + Angle PHI PHE 95 232.00 254.00 11 6.11 27.80 +++ + + ++* ++ + Angle PSI PHE 95 122.00 144.00 9 6.31 25.19 + + + +++ *++ Angle PHI MET 96 214.00 250.00 7 4.53 13.28 + ++ * ++ + Angle PHI LYS+ 102 232.00 258.00 7 4.27 18.00 + +* ++ + + Angle PSI ASP- 105 136.00 156.00 8 4.25 14.41 + + + + ++ * + Angle PHI VAL 107 216.00 244.00 10 4.45 17.69 ++ + + + *+++ + Angle PSI VAL 107 121.00 145.00 20 12.12 23.70 ++++++++*+++++++++++ Angle PHI VAL 108 242.00 276.00 20 12.65 29.47 ++++++++*+++++++++++ Angle PSI LYS+ 111 112.00 174.00 10 7.14 23.89 + ++*+++ ++ + Angle PHI LYS+ 112 291.00 311.00 8 4.50 16.56 + ++*+ ++ + Angle PHI ASP- 113 288.00 308.00 6 3.36 13.43 * + + +++ Angle PSI GLU- 114 310.00 330.00 7 3.56 10.37 ++* ++++ Angle PSI LEU 115 307.00 327.00 6 3.58 11.83 ++ ++ * + Angle PSI THR 118 310.00 330.00 14 7.27 17.10 +*++++ +++ ++++ + Angle PSI ALA 120 308.00 328.00 8 3.55 11.81 ++++ + ++* Angle PHI LYS+ 121 282.00 302.00 7 4.71 8.23 +*++ ++ + 5 violated distance constraints. 76 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 4.77 +/- 2.03 A (2.39..8.72 A) Average heavy atom RMSD to mean : 5.25 +/- 2.03 A (2.80..9.22 A)