Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 61.28 6 66.2 2.48 27 29.3 0.64 38 499.9 27.71 2 64.94 3 68.7 1.80 30 32.6 0.63 40 641.3 47.00 3 70.73 4 74.6 2.00 35 36.0 0.48 41 594.9 32.64 4 73.59 2 76.8 1.82 44 41.5 0.59 44 632.7 44.57 5 74.15 4 79.2 2.70 45 38.1 0.63 36 517.8 26.35 6 75.07 2 79.8 1.83 43 40.7 0.61 39 602.2 38.99 7 75.08 3 78.7 1.79 41 37.2 0.73 39 588.3 30.70 8 80.72 4 75.8 1.94 57 44.2 0.70 44 662.5 35.07 9 83.20 3 83.3 1.99 45 37.7 0.52 49 723.0 33.58 10 87.84 3 80.1 2.19 54 43.8 0.67 42 693.0 35.08 11 88.00 2 85.3 1.91 56 44.4 0.57 50 748.0 29.76 12 88.18 7 78.8 2.39 53 43.2 0.53 39 590.4 42.30 13 89.40 2 87.4 2.12 39 39.4 0.47 54 812.8 50.54 14 91.19 2 94.3 1.91 67 50.5 0.75 51 685.8 28.04 15 93.66 6 86.4 2.35 56 46.2 0.61 46 697.2 46.69 16 94.68 2 93.6 1.94 65 48.7 0.53 54 821.7 51.13 17 96.58 4 84.4 2.59 41 38.3 0.74 51 794.0 87.10 18 101.20 4 88.0 2.29 47 41.5 0.72 47 853.8 82.14 19 104.71 3 94.5 2.29 54 45.7 0.72 55 823.5 73.86 20 109.12 5 93.2 3.14 69 48.8 0.47 63 841.9 36.65 Ave 85.17 4 82.5 2.17 48 41.4 0.62 46 691.2 44.00 +/- 12.76 1 7.9 0.35 11 5.3 0.09 7 106.0 17.33 Min 61.28 2 66.2 1.79 27 29.3 0.47 36 499.9 26.35 Max 109.12 7 94.5 3.14 69 50.5 0.75 63 853.8 87.10 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 4.05 17 1.79 2.35 +++++++++++++ *+++ # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.55 10 1.66 2.70 + * + + + ++ +++ # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.64 7 1.06 1.85 +++ + + *+ # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper QG1 VAL 107 - HB ILE 119 3.68 6 1.41 1.96 + + * + + + # peak 3185 # SUP 0.82 QG1 VAL 107 - HB VAL 108 # SUP 4.07 HG2 PRO 58 - QG1 VAL 107 # SUP 0.22 Upper HA THR 118 - HB ILE 119 4.26 6 1.32 1.62 + + + *+ + # peak 3288 # SUP 5.31 HB VAL 108 - HA THR 118 # SUP 0.30 HG3 GLN 30 - HA THR 118 # SUP 0.48 Angle PSI ILE 19 114.00 146.00 12 6.28 16.43 + ++ ++ ++ +* ++ + Angle PSI ALA 20 109.00 143.00 18 10.73 18.21 +++++++++++++ ++*++ Angle PSI CYS 21 107.00 163.00 20 22.76 29.57 +++++*++++++++++++++ Angle PSI ASN 28 310.00 330.00 14 6.90 12.00 +++ +++ ++*+ ++++ Angle PSI GLU- 29 312.00 332.00 9 5.24 12.56 +++++ +* + + Angle PHI ALA 34 284.00 304.00 7 4.27 9.97 + + + + + * + Angle PSI ALA 34 311.00 331.00 15 5.69 8.11 + ++++* +++++ ++++ Angle PHI ASN 35 285.00 305.00 8 4.03 9.58 ++ + + + + *+ Angle PHI VAL 41 234.00 270.00 6 3.62 15.75 + + +++ * Angle PSI VAL 41 111.00 145.00 10 5.79 14.45 + +*++++ + + + Angle PHI VAL 42 227.00 263.00 10 6.34 25.74 ++ +++ +* + + + Angle PSI VAL 42 110.00 132.00 12 7.20 23.71 ++++ + + + ++++* Angle PHI VAL 43 228.00 266.00 10 6.57 25.92 ++ + + +++ *++ Angle PSI VAL 43 116.00 160.00 12 7.32 34.89 +++ ++ + + +++ * + Angle PSI ASP- 44 102.00 128.00 7 4.44 25.09 ++ + + ++* Angle PSI PHE 45 119.00 145.00 11 9.60 29.06 + + + + + + +++ + * Angle PHI THR 46 205.00 237.00 8 6.99 30.61 + + + * ++ + + Angle PSI THR 46 149.00 177.00 7 4.17 17.15 + ++ + *++ Angle PSI CYS 53 308.00 328.00 13 6.22 17.39 + +++*+ ++++ + ++ Angle PHI ARG+ 54 282.00 302.00 9 4.29 13.38 + ++ * +++ ++ Angle PSI ARG+ 54 310.00 330.00 12 5.95 13.21 +++* ++ ++++ + + Angle PSI PHE 55 319.00 345.00 7 3.43 13.33 + + ++ ++ * Angle PSI PRO 58 317.00 327.00 10 6.97 16.30 + + + + ++* +++ Angle PHI PHE 59 280.00 300.00 10 6.94 19.88 * + +++++ +++ Angle PSI PHE 59 313.00 333.00 13 8.47 33.58 +++ ++++*+ + +++ Angle PHI PHE 60 287.00 307.00 9 6.65 21.84 + + + +* + + + + Angle PSI ASP- 62 307.00 327.00 8 4.94 17.16 ++ + ++* + + Angle PSI LEU 63 306.00 326.00 9 4.51 14.96 ++ + ++++* + Angle PHI ALA 64 286.00 306.00 12 7.35 14.94 +*+ ++++++ ++ + Angle PSI ALA 64 307.00 327.00 7 3.93 20.63 + +++ + *+ Angle PHI LYS+ 65 281.00 301.00 7 3.93 18.06 ++ + + + *+ Angle PSI LYS+ 65 320.00 340.00 9 5.19 14.93 + + + ++++* + Angle PSI LYS+ 66 320.00 354.00 8 4.73 24.47 ++ ++ +*+ + Angle PSI VAL 70 114.00 134.00 10 6.29 25.16 ++ + ++ + +*++ Angle PHI LEU 71 230.00 270.00 7 5.35 25.62 *+ ++ + + + Angle PSI LEU 71 116.00 136.00 19 26.87 46.03 +++++++++++++++++ *+ Angle PHI PHE 72 237.00 271.00 17 16.92 30.92 +++ +++++++++++* ++ Angle PSI PHE 72 123.00 143.00 18 30.93 87.10 +++ +++++++++++*+++ Angle PHI LEU 73 225.00 253.00 18 19.07 45.19 +++ +++++++++++*+++ Angle PSI LEU 73 132.00 166.00 17 23.83 82.14 + +++++ ++++++++*++ Angle PHI LYS+ 74 213.00 255.00 20 19.35 36.65 +++++++++++++++++++* Angle PSI LYS+ 74 116.00 140.00 10 9.28 53.33 + + ++ ++++* + Angle PHI VAL 75 228.00 266.00 8 6.01 23.29 + + + *+ +++ Angle PHI ASP- 76 248.00 290.00 7 3.76 10.41 + + ++* + + Angle PSI ASP- 86 324.00 344.00 13 8.18 50.54 ++++ ++ + *+ ++ ++ Angle PHI TRP 87 253.00 289.00 10 5.86 31.97 + ++ + *+ ++ ++ Angle PSI PRO 93 128.00 154.00 8 5.85 20.09 + + +*+ + + + Angle PHI THR 94 210.00 250.00 9 4.88 14.80 + + + +*+ + + + Angle PHI LYS+ 102 232.00 258.00 8 4.22 9.67 + + + + + *+ + Angle PSI ASP- 105 136.00 156.00 8 4.85 26.18 + + + + * + ++ Angle PSI LYS+ 106 129.00 157.00 7 4.51 19.81 + + + * ++ + Angle PHI VAL 107 216.00 244.00 7 4.13 10.26 + + * + +++ Angle PSI VAL 107 121.00 145.00 16 8.72 19.49 ++*+++++++++ + +++ Angle PHI VAL 108 242.00 276.00 18 9.54 19.43 ++++++ ++++++ +++++* Angle PSI LYS+ 111 112.00 174.00 11 6.46 29.76 +++ + ++*+ ++ + Angle PHI LYS+ 112 291.00 311.00 6 3.46 12.19 + ++* + + Angle PHI ASP- 113 288.00 308.00 6 4.33 12.27 + * + ++ + Angle PSI ASP- 113 312.00 332.00 8 4.26 12.82 + * + + ++ + + Angle PHI LEU 115 286.00 306.00 9 4.74 18.58 + * + +++ + + + Angle PSI LEU 115 307.00 327.00 6 3.67 18.76 + +++ *+ Angle PHI GLN 116 286.00 306.00 7 4.55 22.97 + ++ *+ + + Angle PSI SER 117 308.00 328.00 6 2.97 14.43 + + * + + + Angle PSI THR 118 310.00 330.00 7 4.39 13.12 + +++ ++ * Angle PHI LYS+ 121 282.00 302.00 8 4.29 7.51 + + ++ ++ * + 5 violated distance constraints. 64 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 4.03 +/- 1.51 A (1.94..7.98 A) Average heavy atom RMSD to mean : 4.50 +/- 1.48 A (2.47..8.48 A)