Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 57.51 7 57.4 1.47 38 38.1 0.51 46 683.5 28.90 2 59.24 7 56.0 1.31 43 41.4 0.48 36 620.4 38.77 3 59.50 5 61.3 1.16 53 44.2 0.60 45 622.8 35.00 4 65.94 7 54.9 1.77 55 48.6 0.45 50 781.2 41.92 5 66.16 8 58.3 2.01 48 36.6 0.59 48 759.2 36.37 6 66.93 9 60.7 1.28 46 39.1 0.71 45 735.7 37.49 7 67.43 11 61.6 1.63 52 43.8 0.53 45 721.7 37.32 8 67.70 7 61.8 1.29 39 42.2 0.52 56 827.1 39.77 9 67.79 9 61.4 1.56 51 45.8 0.51 46 729.1 43.12 10 67.91 8 62.1 1.55 50 45.5 0.50 45 696.8 39.78 11 68.64 9 61.9 1.50 51 47.8 0.60 45 697.4 39.20 12 69.02 7 61.8 1.65 41 37.1 0.60 46 798.7 54.14 13 70.76 9 59.9 1.20 50 44.9 0.66 46 801.3 50.44 14 71.35 8 66.0 1.63 63 48.3 0.63 45 707.4 41.09 15 71.44 9 63.5 1.74 51 46.0 0.47 50 745.9 55.11 16 71.54 10 63.0 1.73 40 38.5 0.39 49 751.9 37.73 17 71.59 11 65.3 1.41 54 48.0 0.58 47 726.5 34.12 18 71.62 8 65.2 1.78 52 44.4 0.49 45 744.3 42.89 19 73.55 6 57.4 1.82 58 48.4 0.62 53 869.1 37.03 20 74.40 11 64.3 1.41 50 43.8 0.59 50 807.3 40.95 Ave 68.00 8 61.2 1.55 49 43.6 0.55 47 741.4 40.56 +/- 4.53 2 3.0 0.22 6 3.9 0.08 4 61.2 6.25 Min 57.51 5 54.9 1.16 38 36.6 0.39 36 620.4 28.90 Max 74.40 11 66.0 2.01 63 48.6 0.71 56 869.1 55.11 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA ASN 89 - HA ALA 91 5.50 9 0.88 1.82 +++ + +++ +* # peak 1245 # SUP 2.76 HA ALA 70 - HA ALA 91 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 3.96 12 1.02 1.63 + ++ ++ +*+++ ++ # peak 71 # SUP 1.71 HA ALA 33 - HN MET 97 # SUP 0.11 HN MET 97 - HA GLN 102 # SUP 0.02 Upper HA ASN 89 - HN ALA 93 3.77 9 0.74 1.65 + + + + *+ ++ + # peak 291 # SUP 1.96 HA VAL 73 - HN ALA 93 # SUP 1.69 HA LEU 90 - HN ALA 93 # SUP 1.66 HN ALA 93 - HA PRO 104 # SUP 1.05 Upper QB ALA 91 - HN VAL 94 3.91 7 0.78 1.78 + ++ ++ +* # peak 506 # SUP 0.98 HG LEU 74 - HN VAL 94 # SUP 1.63 HB3 LYS+ 20 - HN VAL 94 # SUP 1.90 HB2 LYS+ 20 - HN VAL 94 # SUP 1.80 HG13 ILE 19 - HN VAL 94 # SUP 1.08 HD3 LYS+ 20 - HN VAL 94 # SUP 1.21 HG3 LYS+ 20 - HN VAL 94 # SUP 1.74 HG2 LYS+ 78 - HN VAL 94 # SUP 0.02 Upper HA ASN 89 - HN GLY 92 3.42 8 0.75 1.31 + +++ + *++ # peak 1017 # SUP 2.95 HA VAL 73 - HN GLY 92 # SUP 1.16 HA GLU- 18 - HN GLY 92 # SUP 0.35 HA GLU- 12 - HN GLY 92 # SUP 0.02 Angle PHI LEU 17 229.00 273.00 7 3.88 17.45 ++ *+ + + + Angle PSI LEU 17 116.00 146.00 14 9.80 28.71 +++++++ ++++*+ + Angle PHI ILE 19 239.00 273.00 11 7.01 18.05 + + *+++ + ++ + + Angle PSI ILE 19 124.00 144.00 11 9.37 28.02 ++*+ + ++ + +++ Angle PHI LYS+ 20 204.00 242.00 9 5.84 24.08 +++ * ++ +++ Angle PSI PHE 21 106.00 132.00 13 9.48 29.67 * +++ +++++ ++++ Angle PSI ARG+ 22 107.00 141.00 7 3.67 14.01 + + +* + + + Angle PHI ASP- 28 210.00 256.00 9 5.71 14.99 +++ ++ ++ *+ Angle PSI ILE 29 109.00 149.00 10 5.83 16.00 ++++ *+ + ++ + Angle PSI PRO 31 128.00 150.00 6 3.93 12.06 +* + + + + Angle PHI LYS+ 32 205.00 253.00 13 8.02 17.56 +++++++ + * +++ + Angle PSI LYS+ 32 137.00 157.00 13 7.97 28.51 * ++ +++ + +++ +++ Angle PHI ALA 33 246.00 278.00 11 8.13 21.98 * + +++ + +++ + + Angle PHI VAL 40 282.00 302.00 6 3.73 14.91 + + * + + + Angle PHI SER 41 281.00 301.00 10 6.09 19.12 +* + ++ ++ + + + Angle PSI SER 41 309.00 329.00 7 3.57 9.27 + + +++ +* Angle PSI LEU 43 314.00 338.00 12 9.42 30.55 + ++ ++ +++ *+++ Angle PHI LYS+ 44 263.00 301.00 6 4.42 16.85 ++* + + + Angle PHI GLU- 45 283.00 303.00 7 4.82 21.92 + + + +++ * Angle PSI GLU- 45 311.00 337.00 15 8.74 34.46 +++ +++++++ + ++*+ Angle PHI THR 46 286.00 306.00 10 6.10 15.91 + ++ ++ ++ + +* Angle PSI THR 46 307.00 333.00 11 7.86 23.58 + + ++ +++ + ++* Angle PHI VAL 47 286.00 306.00 13 8.94 20.81 ++ ++++++ + ++*+ Angle PSI VAL 47 304.00 324.00 11 6.50 20.17 *+ + + + ++++ + + Angle PHI ILE 48 291.00 311.00 9 5.17 18.70 + + + + ++ ++ * Angle PSI TRP 51 110.00 138.00 9 6.23 23.65 + ++*++ ++ + Angle PHI ARG+ 53 285.00 305.00 8 5.45 19.69 ++++* + + + Angle PSI ARG+ 53 314.00 334.00 16 12.03 31.75 +++++ *++++ ++++++ Angle PHI GLU- 54 256.00 286.00 14 9.58 22.59 ++ ++ *++ + ++++++ Angle PHI THR 61 232.00 276.00 12 6.93 17.99 + + +++ ++++ ++* Angle PHI VAL 62 289.00 309.00 7 3.80 15.72 + + + *+ ++ Angle PSI VAL 65 92.00 130.00 9 6.66 28.96 +++ +* + + + + Angle PHI LYS+ 66 235.00 281.00 11 5.86 33.07 + + ++* + ++ + ++ Angle PSI LYS+ 66 118.00 152.00 11 6.87 18.52 ++++++ ++* + + Angle PHI LEU 67 223.00 259.00 10 7.02 19.36 + ++++ ++* + + Angle PSI LEU 67 135.00 155.00 12 7.65 21.93 +++*++ +++ + ++ Angle PHI ILE 68 227.00 253.00 12 9.30 28.96 +++++ +++ * + ++ Angle PSI ILE 68 110.00 146.00 11 6.70 12.57 +* ++ + +++ +++ Angle PSI SER 69 110.00 134.00 19 15.41 24.32 +++*++++++++++ +++++ Angle PHI LYS+ 72 235.00 261.00 6 3.49 14.06 + + +* + + Angle PSI LYS+ 72 116.00 150.00 10 6.37 21.55 ++ ++++ + +*+ Angle PHI VAL 73 244.00 278.00 10 7.62 29.47 + + +++ *+ +++ Angle PSI VAL 73 107.00 137.00 11 6.85 26.11 *+ ++++ + +++ + Angle PSI ASN 76 320.00 344.00 7 3.80 10.82 ++ ++ + * + Angle PHI THR 79 222.00 272.00 11 5.45 14.98 ++ +++ ++ ++ +* Angle PSI THR 79 148.00 174.00 14 12.18 31.92 ++ ++++++ ++ ++ * + Angle PSI VAL 80 313.00 333.00 6 2.95 9.55 +* + + + + Angle PSI SER 85 113.00 153.00 6 4.88 23.32 ++ + + *+ Angle PHI LEU 90 254.00 298.00 6 3.68 15.43 ++ + + * + Angle PSI LEU 90 119.00 151.00 15 11.99 25.80 ++ +++++ +++++++ * Angle PHI GLY 92 77.00 97.00 8 5.46 15.66 ++ + *+ ++ + Angle PSI GLY 92 349.00 11.00 6 3.32 15.67 + + + + *+ Angle PHI ALA 93 251.00 297.00 11 8.97 34.13 +++ +++ + + + +* Angle PSI ALA 93 109.00 151.00 15 13.19 32.36 ++++++++ ++ ++ *++ Angle PHI VAL 94 245.00 279.00 10 9.09 24.83 ++*+ + ++ +++ Angle PSI VAL 94 119.00 147.00 13 13.36 39.59 ++ ++++ ++ *+++ + Angle PHI THR 95 219.00 273.00 6 4.73 21.48 + ++ * ++ Angle PSI THR 95 113.00 139.00 12 10.41 55.11 ++ ++++ ++*+ ++ Angle PHI THR 96 246.00 294.00 18 12.25 43.61 ++++++++++ ++*+++++ Angle PSI THR 96 116.00 146.00 20 23.62 43.12 ++++++++*+++++++++++ Angle PHI MET 97 248.00 292.00 20 27.14 42.09 ++++++++*+++++++++++ Angle PSI MET 97 120.00 166.00 12 15.32 50.44 +++ + ++ *++ + ++ Angle PHI HIS+ 98 248.00 288.00 13 12.21 25.93 + +++ +++ *++ + ++ Angle PSI HIS+ 98 121.00 149.00 20 31.73 54.14 +++++++++++*++++++++ Angle PHI VAL 99 242.00 268.00 19 26.96 45.18 +++++++++++*+ ++++++ Angle PSI VAL 99 121.00 143.00 17 16.60 41.92 +++*++++++++ ++ ++ + Angle PHI ILE 100 227.00 273.00 10 9.33 37.49 ++ ++ + + *++ + Angle PSI ILE 100 113.00 143.00 13 9.88 32.29 + +*+ ++++ +++++ Angle PHI ILE 101 252.00 274.00 13 11.84 28.20 ++ ++ +++++ ++ +* Angle PSI ILE 101 107.00 131.00 9 8.88 30.75 + ++ + ++ *+ + Angle PHI GLN 102 231.00 287.00 10 7.49 34.12 + ++ + ++ + *++ Angle PSI GLN 102 122.00 152.00 11 7.39 32.36 + + ++ ++++++ * Angle PHI VAL 105 255.00 287.00 7 5.23 20.23 + +* ++ + + Angle PSI VAL 105 109.00 151.00 6 4.52 14.70 ++ + +* + 5 violated distance constraints. 74 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 6.99 +/- 1.20 A (5.22..9.50 A) Average heavy atom RMSD to mean : 7.60 +/- 1.18 A (5.89..10.15 A)