Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 110.04 4 105.0 1.99 57 52.9 0.58 59 906.1 36.34 2 118.82 5 106.0 2.10 49 46.2 0.64 53 859.9 71.06 3 125.11 5 111.8 2.61 63 47.2 0.67 61 905.5 73.34 4 126.40 5 103.5 2.31 57 47.4 0.58 56 1001.8 87.67 5 130.22 7 117.7 2.27 92 61.6 0.58 71 1048.3 38.84 6 130.52 5 112.3 2.52 89 61.1 0.68 57 899.2 68.25 7 132.78 3 106.1 2.20 65 55.3 0.77 64 1078.7120.41 8 133.65 7 107.8 2.32 93 66.5 0.86 59 876.3 57.86 9 136.11 4 109.1 2.13 64 50.6 0.60 59 1093.5 87.80 10 136.72 5 110.7 3.44 86 63.7 0.69 58 951.2 56.95 11 137.87 6 111.2 2.94 94 57.6 0.78 60 952.7 62.08 12 137.95 8 114.0 2.71 62 48.0 0.58 54 1009.9 61.53 13 138.22 5 124.1 1.80 74 61.6 0.65 68 1068.5 43.29 14 138.50 6 113.6 2.50 96 66.7 0.59 68 1094.9 63.83 15 140.94 8 113.8 2.35 57 47.5 0.71 56 1061.1 76.58 16 141.53 4 121.1 2.20 92 66.9 0.62 60 947.5 71.09 17 144.33 7 112.9 2.60 83 56.0 0.64 48 943.4 70.99 18 144.41 4 115.2 3.22 91 59.0 0.70 62 1079.3 81.08 19 144.82 5 104.8 2.95 78 57.4 0.70 61 1090.4 99.23 20 145.67 6 128.7 2.54 83 58.9 0.66 66 1047.1 63.13 Ave 134.73 5 112.5 2.49 76 56.6 0.66 60 995.8 69.57 +/- 8.98 1 6.4 0.40 15 6.8 0.07 5 78.9 19.44 Min 110.04 3 103.5 1.80 49 46.2 0.58 48 859.9 36.34 Max 145.67 8 128.7 3.44 96 66.9 0.86 71 1094.9120.41 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 10 1.36 2.95 ++ ++++++ + * # peak 328 # SUP 2.14 HN THR 23 - HA LEU 71 # SUP 0.02 Upper HN VAL 42 - HA PHE 45 3.35 7 1.56 3.44 + *+ ++ ++ # peak 364 # SUP 1.15 HN VAL 42 - HA ASP- 78 # SUP 0.29 Upper HA LEU 71 - HN LEU 73 4.44 13 1.38 1.99 ++ +++ + ++++ ++ * # peak 443 # SUP 2.37 HA VAL 43 - HN LEU 73 # SUP 2.52 HA ASN 69 - HN LEU 73 # SUP 0.88 Upper HA GLU- 36 - HN THR 39 4.48 13 1.56 2.37 +++++ +++ + ++* + # peak 1042 # SUP 2.30 HN THR 39 - HA ARG+ 54 # SUP 0.97 HN THR 39 - HA LYS+ 81 # SUP 0.31 HA ASN 28 - HN THR 39 # SUP 0.70 Upper HZ PHE 72 - HB VAL 75 4.57 9 1.38 2.62 + +*+ + + + ++ # peak 2233 # SUP 2.41 Upper HA VAL 70 - HB3 PHE 72 4.28 11 1.47 2.52 ++ *+ +++ ++ ++ # peak 2883 # SUP 1.01 HB2 SER 37 - HB3 PHE 72 # SUP 0.43 HB3 PHE 72 - HA GLN 116 # SUP 0.69 HA LYS+ 33 - HB3 PHE 72 # SUP 0.02 Angle PHI GLN 17 211.00 267.00 8 3.68 7.39 + + * + + + + + Angle PSI ILE 19 114.00 146.00 7 4.54 20.96 ++ * + +++ Angle PHI ALA 20 250.00 278.00 6 4.68 18.05 +++ *+ + Angle PSI ALA 20 109.00 143.00 10 5.58 16.23 * + ++++++ ++ Angle PSI CYS 21 107.00 163.00 20 23.30 38.84 ++++*+++++++++++++++ Angle PHI VAL 24 294.00 314.00 11 5.63 11.37 ++++++ + + +*+ Angle PHI GLU- 25 288.00 308.00 10 4.97 11.71 + ++ ++ * +++ + Angle PSI GLU- 29 312.00 332.00 11 4.79 11.57 + +++ ++++ *+ + Angle PHI GLN 30 286.00 306.00 13 7.07 17.25 ++ + +++ + + +++*+ Angle PSI GLN 30 307.00 327.00 6 3.63 11.81 *+ + + ++ Angle PHI LEU 31 285.00 305.00 13 8.06 18.10 ++ +++ ++ ++ +++* Angle PSI LEU 31 310.00 330.00 10 6.91 17.91 +*++ + ++ ++ + Angle PHI GLN 32 286.00 306.00 9 7.27 19.12 *++ + ++ + + + Angle PHI LYS+ 33 286.00 306.00 13 8.39 18.13 ++ + ++++ + *+ ++ + Angle PSI LYS+ 33 307.00 327.00 6 4.04 12.30 + ++ * ++ Angle PSI ASN 35 307.00 327.00 11 5.49 11.92 ++++ + + +++ +* Angle PHI GLU- 36 280.00 300.00 7 2.81 6.20 ++ ++ * + + Angle PSI GLU- 36 317.00 337.00 14 7.25 15.15 + + ++++ ++*++ +++ Angle PSI SER 37 350.00 10.00 9 6.81 25.23 * +++ + ++ + + Angle PSI LYS+ 38 25.00 51.00 11 7.76 28.33 +++++ + +*+ + + Angle PHI THR 39 230.00 288.00 14 10.59 31.39 ++++++ ++ *+ + +++ Angle PSI THR 39 117.00 143.00 7 5.44 19.04 + ++ * ++ + Angle PHI LEU 40 256.00 292.00 11 7.93 24.72 * + + + +++ + +++ Angle PSI LEU 40 105.00 139.00 11 7.94 40.97 ++ ++++ + ++ * + Angle PHI VAL 41 234.00 270.00 10 7.61 36.57 +++ +++ + *++ Angle PSI VAL 41 111.00 145.00 7 7.22 49.27 + + + + + *+ Angle PHI VAL 42 227.00 263.00 13 11.36 27.29 ++++ +++ + ++ + *+ Angle PSI VAL 42 110.00 132.00 13 9.89 26.78 ++ + +++++++*+ + Angle PHI VAL 43 228.00 266.00 14 12.55 31.25 + + ++ ++++++ ++* + Angle PSI VAL 43 116.00 160.00 17 26.02 66.24 ++++++++++ +++ *+++ Angle PHI ASP- 44 239.00 279.00 11 12.51 34.31 + ++ ++++* ++ + Angle PSI ASP- 44 102.00 128.00 9 8.24 34.62 + *+ + ++ + + + Angle PHI PHE 45 239.00 285.00 10 9.82 36.34 * ++ +++ +++ + Angle PSI PHE 45 119.00 145.00 9 7.91 42.41 + + + ++ ++ +* Angle PSI THR 46 149.00 177.00 8 7.29 25.66 + + ++ + * + + Angle PSI CYS 53 308.00 328.00 11 5.98 16.56 + + *+++ ++ + ++ Angle PHI ARG+ 54 282.00 302.00 6 2.87 10.49 + + + *++ Angle PSI ARG+ 54 310.00 330.00 6 3.64 15.09 * + ++ + + Angle PSI PHE 55 319.00 345.00 8 4.30 17.54 * ++ ++++ + Angle PSI PRO 58 317.00 327.00 8 5.29 16.00 + + *+++ + + Angle PHI PHE 59 280.00 300.00 7 4.37 12.80 + ++* + + + Angle PSI PHE 59 313.00 333.00 13 8.02 25.22 +++++ + *+ ++ +++ Angle PHI PHE 60 287.00 307.00 9 5.80 16.87 +++ + ++ +* + Angle PHI ALA 61 286.00 306.00 11 5.45 14.51 +++ + *+ + + + ++ Angle PSI ALA 61 312.00 332.00 10 4.62 18.09 + + ++ + + +* + + Angle PHI ASP- 62 286.00 306.00 6 3.95 15.64 +++ *+ + Angle PSI ASP- 62 307.00 327.00 8 6.40 24.87 + + + +* + ++ Angle PHI LEU 63 287.00 307.00 11 6.68 20.38 + ++ ++ + + + *+ + Angle PSI LEU 63 306.00 326.00 8 4.75 18.48 *++ + ++ + + Angle PHI ALA 64 286.00 306.00 10 5.71 14.57 + + * + ++ + +++ Angle PSI ALA 64 307.00 327.00 13 9.38 30.63 + +++++ +++ * +++ Angle PHI LYS+ 65 281.00 301.00 8 5.79 16.49 ++ * + ++++ Angle PSI LYS+ 65 320.00 340.00 8 4.22 13.65 + ++ + *+ ++ Angle PSI LYS+ 66 320.00 354.00 7 4.28 16.45 + + + +++ * Angle PHI VAL 70 230.00 274.00 12 8.40 23.33 + + ++++ +++++* Angle PSI VAL 70 114.00 134.00 13 10.86 37.46 +++ ++++++ + *++ Angle PHI LEU 71 230.00 270.00 11 8.23 26.63 ++ *++++ ++ ++ Angle PSI LEU 71 116.00 136.00 20 36.61 68.25 +++++*++++++++++++++ Angle PHI PHE 72 237.00 271.00 15 12.29 40.74 +++ + ++*++ +++ +++ Angle PSI PHE 72 123.00 143.00 20 49.81 120.41 ++++++*+++++++++++++ Angle PHI LEU 73 225.00 253.00 20 33.94 59.57 +++++++++++*++++++++ Angle PSI LEU 73 132.00 166.00 18 35.69 87.67 +++*+++++++++ +++ ++ Angle PHI LYS+ 74 213.00 255.00 18 25.17 49.37 ++++++++++* ++++ +++ Angle PSI LYS+ 74 116.00 140.00 16 20.32 54.38 +++++ ++++++ +* + ++ Angle PHI VAL 75 228.00 266.00 12 11.58 44.14 ++++ + +++ *+ ++ Angle PSI VAL 75 118.00 138.00 13 10.92 32.43 ++++ + + +*+++ + + Angle PHI ASP- 76 248.00 290.00 13 9.54 25.29 +++++ + ++*+++ + Angle PSI ASP- 76 96.00 136.00 15 13.65 40.10 ++++++ + +++* + + ++ Angle PHI THR 77 288.00 308.00 14 11.49 38.43 +* ++++++++ + ++ + Angle PSI THR 77 321.00 349.00 13 13.89 71.06 +*+++ +++ + +++ + Angle PHI ASP- 78 280.00 304.00 14 14.93 33.79 ++++++*++ ++++ + Angle PHI LYS+ 81 292.00 312.00 8 3.22 8.80 ++ + * ++ ++ Angle PSI LYS+ 81 311.00 331.00 8 4.59 20.32 ++ +++ + + * Angle PHI SER 82 280.00 300.00 8 4.27 14.27 ++ +++ + + * Angle PHI ALA 84 288.00 308.00 7 3.72 9.21 + + +++ + * Angle PSI ASP- 86 324.00 344.00 12 5.53 11.51 +* ++ ++ ++++ ++ Angle PHI TRP 87 253.00 289.00 10 4.20 9.38 ++* + + +++ ++ Angle PSI ALA 91 120.00 154.00 6 3.79 16.77 * + + ++ + Angle PHI THR 94 210.00 250.00 6 3.30 14.14 + * ++ ++ Angle PSI PHE 95 122.00 144.00 8 4.55 21.06 ++ + +*+ ++ Angle PHI MET 96 214.00 250.00 7 3.76 17.02 + +++* + + Angle PSI MET 96 123.00 155.00 6 4.28 26.92 ++ ++ * + Angle PHI PHE 97 224.00 258.00 7 5.79 25.60 +++ + * + + Angle PSI PHE 97 118.00 138.00 9 4.78 27.02 + + ++ + * + + + Angle PSI LYS+ 102 131.00 163.00 7 4.43 15.73 + * ++ + + + Angle PHI ASP- 105 199.00 229.00 8 4.54 18.21 + +* + + + ++ Angle PSI ASP- 105 136.00 156.00 10 5.05 15.67 ++ + +*++ +++ Angle PHI LYS+ 106 200.00 244.00 6 4.93 27.87 + ++ * + + Angle PHI VAL 108 242.00 276.00 6 4.08 22.72 + ++* + + Angle PSI LYS+ 111 112.00 174.00 13 10.22 57.86 ++ +*++ +++ ++++ Angle PHI LYS+ 112 291.00 311.00 7 6.31 45.11 + +* ++ ++ Angle PSI LYS+ 112 310.00 334.00 8 3.68 12.18 ++ + * + ++ + Angle PHI ASP- 113 288.00 308.00 7 4.71 20.05 + *+ + +++ Angle PSI GLU- 114 310.00 330.00 7 5.61 21.07 ++ ++* + + Angle PHI LEU 115 286.00 306.00 6 3.23 12.89 ++ ++ +* Angle PSI LEU 115 307.00 327.00 9 6.10 24.57 + + *++++ ++ Angle PHI GLN 116 286.00 306.00 16 8.61 17.55 +++++++ +++* + + +++ Angle PHI SER 117 287.00 307.00 6 3.73 10.24 + + + +*+ Angle PSI THR 118 310.00 330.00 9 4.64 17.57 *++ + ++++ + 6 violated distance constraints. 99 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 7.12 +/- 1.66 A (5.38..11.51 A) Average heavy atom RMSD to mean : 7.55 +/- 1.69 A (5.80..11.84 A)