Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 76.22 4 70.3 2.32 33 31.3 0.48 50 794.4 39.35 2 80.11 3 88.8 2.39 40 36.8 0.60 54 704.9 31.96 3 87.52 4 89.2 2.08 62 47.5 0.61 52 748.5 29.31 4 91.84 4 89.1 2.16 41 41.1 0.56 42 733.8 46.97 5 92.80 5 93.0 2.35 49 44.4 0.48 47 675.1 34.37 6 97.60 2 100.4 2.16 69 50.6 0.43 51 766.8 49.28 7 98.22 6 84.2 2.47 29 34.1 0.45 45 755.8 69.52 8 103.69 5 86.9 3.89 36 35.2 0.69 40 710.4 33.65 9 104.47 5 92.8 2.44 35 34.0 0.44 48 828.6 62.22 10 111.64 8 91.2 2.33 71 48.1 0.61 47 842.7 49.40 11 113.60 3 100.0 2.09 53 44.1 0.70 54 990.0 60.94 12 116.71 5 102.7 2.49 47 42.5 0.48 63 965.7 69.54 13 116.98 7 91.5 2.65 49 45.8 0.78 59 932.1 39.75 14 118.63 5 104.0 2.48 65 50.5 0.87 51 824.6 49.22 15 118.73 5 110.3 2.25 78 56.3 0.84 46 729.5 48.70 16 121.12 6 106.4 2.52 46 44.1 0.85 46 814.4 63.99 17 124.08 5 95.2 3.02 74 52.9 0.56 52 948.6 81.90 18 125.37 6 114.8 2.46 53 44.9 0.66 54 885.1 72.65 19 125.85 6 92.6 3.01 49 38.1 0.70 45 968.1 74.07 20 126.31 5 99.7 2.78 64 48.3 0.81 47 884.5 78.00 Ave 107.57 5 95.2 2.52 52 43.5 0.63 50 825.2 54.24 +/- 15.41 1 9.8 0.41 14 6.7 0.14 5 96.0 16.21 Min 76.22 2 70.3 2.08 29 31.3 0.43 40 675.1 29.31 Max 126.31 8 114.8 3.89 78 56.3 0.87 63 990.0 81.90 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 10 1.30 2.18 * +++ + + +++ + # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.55 13 1.96 3.89 ++ ++ *+ + +++ + ++ # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.64 7 1.09 1.78 ++ + * ++ + # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper HA VAL 70 - HB3 PHE 72 4.26 8 1.33 2.18 *+++ + +++ # peak 2883 # SUP 1.45 HB2 SER 37 - HB3 PHE 72 # SUP 0.74 HB3 PHE 72 - HA GLN 116 # SUP 0.98 HA LYS+ 33 - HB3 PHE 72 # SUP 0.02 HA GLU- 29 - HB3 PHE 72 # SUP 0.02 Upper HA THR 118 - QG2 ILE 119 3.53 18 2.12 2.52 +++++ ++++ ++++*++++ # peak 3285 # SUP 5.75 QD2 LEU 71 - HA THR 118 # SUP 0.71 Upper HA THR 118 - HG12 ILE 119 4.27 7 1.39 2.33 + ++ * + + + # peak 3289 # SUP 6.66 QG GLN 90 - HA THR 118 # SUP 0.30 Angle PSI ALA 20 109.00 143.00 13 8.43 23.31 + ++++++ + *++ ++ Angle PSI CYS 21 107.00 163.00 20 24.64 48.70 ++++++++++++++*+++++ Angle PHI ASN 28 286.00 306.00 6 3.23 13.04 + + +*+ + Angle PSI ASN 28 310.00 330.00 8 3.46 12.32 + ++ *++ + + Angle PSI GLU- 29 312.00 332.00 9 5.04 11.48 + +++ *+ +++ Angle PHI LYS+ 33 286.00 306.00 9 4.50 15.05 + * +++ + ++ + Angle PSI ALA 34 311.00 331.00 13 6.57 14.51 + ++++ + ++ +++*+ Angle PHI ASN 35 285.00 305.00 13 5.80 12.01 +++ ++ + *+ ++ +++ Angle PSI GLU- 36 317.00 337.00 6 3.60 10.15 +++ * ++ Angle PSI THR 39 117.00 143.00 11 6.13 18.24 ++++++ + +* + + Angle PHI LEU 40 256.00 292.00 7 4.93 19.51 ++ + + +* + Angle PSI LEU 40 105.00 139.00 10 5.51 16.35 + + + + +++* ++ Angle PSI VAL 41 111.00 145.00 13 10.32 44.34 ++++ + ++*++ +++ Angle PHI VAL 42 227.00 263.00 8 7.78 26.03 + + *++ +++ Angle PSI VAL 42 110.00 132.00 10 7.24 37.03 + + + +* + ++++ Angle PHI VAL 43 228.00 266.00 8 5.22 24.14 ++ ++ + * + + Angle PSI VAL 43 116.00 160.00 10 4.96 16.42 +++ * + + +++ + Angle PHI ASP- 44 239.00 279.00 6 4.68 39.75 + + + + *+ Angle PSI ASP- 44 102.00 128.00 6 5.70 37.66 ++ + *++ Angle PSI PHE 45 119.00 145.00 14 10.26 27.04 + +++++* + +++++ + Angle PHI THR 46 205.00 237.00 9 6.59 25.87 + + + + ++*+ + Angle PSI PRO 52 313.00 329.00 8 6.15 20.48 + + + + ++ +* Angle PHI CYS 53 288.00 308.00 6 2.68 9.96 ++ + * ++ Angle PSI CYS 53 308.00 328.00 10 7.65 21.94 + ++++ + + +*+ Angle PSI ARG+ 54 310.00 330.00 10 5.66 19.26 + + ++ +++ + + * Angle PSI PHE 55 319.00 345.00 6 4.52 24.99 * +++ + + Angle PSI PRO 58 317.00 327.00 9 4.91 13.24 ++++ +++* + Angle PSI PHE 59 313.00 333.00 12 11.18 44.07 + ++ + +++ + + * ++ Angle PHI PHE 60 287.00 307.00 12 9.77 25.33 ++ + + + + + *++++ Angle PHI ALA 61 286.00 306.00 6 3.37 10.38 *+ + + ++ Angle PSI ALA 61 312.00 332.00 9 4.86 13.86 + ++ +++ + +* Angle PHI ASP- 62 286.00 306.00 6 2.45 7.51 + + + ++ * Angle PSI ASP- 62 307.00 327.00 12 7.69 23.08 ++ +++ + *++ +++ Angle PHI LEU 63 287.00 307.00 10 6.71 22.04 + ++ ++++ +*+ Angle PSI LEU 63 306.00 326.00 6 3.70 12.97 +++ + + * Angle PHI ALA 64 286.00 306.00 10 5.44 14.36 ++++ +* + + + + Angle PSI ALA 64 307.00 327.00 10 7.86 28.08 +++ + *+ ++ ++ Angle PHI LYS+ 65 281.00 301.00 8 5.09 26.64 + + +*+ + ++ Angle PSI LYS+ 65 320.00 340.00 6 4.00 18.56 + + + + *+ Angle PSI VAL 70 114.00 134.00 12 7.05 22.31 +++ + +++ +++ * + Angle PHI LEU 71 230.00 270.00 8 6.73 27.54 ++ ++ * ++ + Angle PSI LEU 71 116.00 136.00 20 36.78 72.65 +++++++++++++++++*++ Angle PHI PHE 72 237.00 271.00 13 12.19 41.79 +++++ + +++ ++* + Angle PSI PHE 72 123.00 143.00 18 33.41 81.90 ++++++ ++++++++*+++ Angle PHI LEU 73 225.00 253.00 18 24.16 49.82 +++++ +++++++ +++*++ Angle PSI LEU 73 132.00 166.00 19 30.95 78.00 +++++++++++++++ +++* Angle PHI LYS+ 74 213.00 255.00 18 19.83 62.21 +++ ++*+++++ +++++++ Angle PSI LYS+ 74 116.00 140.00 7 8.50 37.75 ++ + + + *+ Angle PHI VAL 75 228.00 266.00 9 8.59 42.08 + +++ + + + +* Angle PSI VAL 75 118.00 138.00 6 3.98 11.39 ++ +++ * Angle PHI ASP- 76 248.00 290.00 6 3.78 12.29 * ++ + + + Angle PSI SER 85 309.00 329.00 6 3.44 9.39 + * ++ + + Angle PSI ASP- 86 324.00 344.00 11 6.65 12.96 * ++ +++ ++ + ++ Angle PHI TRP 87 253.00 289.00 9 4.95 13.96 + + +*+ ++ + + Angle PHI ALA 91 230.00 276.00 8 5.55 19.49 ++ + + * + + + Angle PSI ALA 91 120.00 154.00 20 29.59 46.92 ++++++++++++++*+++++ Angle PHI MET 92 226.00 270.00 20 29.81 41.86 +++++++++*++++++++++ Angle PSI MET 92 103.00 165.00 11 7.88 20.84 + + *+++ + ++ ++ Angle PSI PRO 93 128.00 154.00 8 5.72 14.61 ++ * + ++ + + Angle PSI THR 94 127.00 161.00 7 5.93 33.55 + + +* + ++ Angle PSI PHE 95 122.00 144.00 7 3.86 18.34 ++ + ++ + * Angle PSI PHE 97 118.00 138.00 7 3.47 8.72 + ++ * ++ + Angle PHI LYS+ 102 232.00 258.00 6 3.13 11.53 +* + + + + Angle PSI ASP- 105 136.00 156.00 6 4.40 14.18 + + + + +* Angle PSI LYS+ 106 129.00 157.00 7 3.59 13.20 + + + ++*+ Angle PHI VAL 107 216.00 244.00 9 5.19 11.03 ++++ + *++ + Angle PSI VAL 107 121.00 145.00 19 10.89 19.77 +++++++++++++++*+ ++ Angle PHI VAL 108 242.00 276.00 15 9.80 20.17 +++++++ ++++ ++* + Angle PSI LYS+ 111 112.00 174.00 9 5.98 21.32 + + ++ ++*+ + Angle PHI LYS+ 112 291.00 311.00 9 4.45 16.78 ++ + ++* + + + Angle PSI GLU- 114 310.00 330.00 6 3.50 14.41 + *+ ++ + Angle PSI GLN 116 312.00 332.00 6 2.92 9.43 + + * +++ Angle PSI THR 118 310.00 330.00 9 5.10 10.66 ++ * + + + ++ + 6 violated distance constraints. 73 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 5.28 +/- 1.46 A (3.50..8.27 A) Average heavy atom RMSD to mean : 5.70 +/- 1.47 A (3.90..8.71 A)