Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 87.58 5 84.3 2.44 43 40.3 0.63 42 615.2 28.14 2 87.78 3 82.2 2.51 34 33.3 0.54 46 814.2 39.95 3 98.26 4 94.5 3.25 40 35.4 0.77 52 711.7 34.40 4 101.62 6 97.6 2.28 57 44.8 0.75 45 612.4 31.97 5 103.66 2 102.6 2.06 56 53.3 0.57 54 794.0 53.61 6 105.47 4 90.0 2.27 54 42.7 0.71 57 852.4 65.70 7 106.87 7 93.1 2.34 39 39.1 0.57 49 778.3 64.93 8 108.87 6 101.4 2.19 63 51.1 0.72 60 848.0 33.96 9 109.30 6 102.4 3.16 59 45.8 0.72 46 637.5 40.66 10 115.97 6 106.2 2.41 66 47.8 0.58 54 819.9 56.81 11 117.46 5 93.9 2.92 59 50.0 0.69 50 942.1 52.18 12 118.03 4 93.1 2.38 75 54.8 0.60 50 975.3 42.35 13 122.55 6 105.5 2.83 63 48.1 0.69 63 873.6 28.81 14 122.56 7 109.9 2.49 78 55.1 0.65 56 833.8 32.07 15 122.77 4 104.9 3.12 52 47.2 0.65 64 920.1 62.19 16 123.76 5 101.0 3.51 54 46.5 0.60 54 896.5 78.38 17 124.69 7 100.3 2.53 56 41.9 0.71 57 921.1 82.59 18 124.71 7 97.1 3.28 46 41.9 0.47 60 979.9 75.06 19 126.13 1 112.3 2.50 72 59.0 0.55 79 1130.7 37.80 20 127.03 6 104.5 2.77 40 38.1 0.64 58 1018.1 75.44 Ave 112.75 5 98.8 2.66 55 45.8 0.64 55 848.7 50.85 +/- 12.11 2 7.7 0.41 12 6.7 0.08 8 131.8 17.72 Min 87.58 1 82.2 2.06 34 33.3 0.47 42 612.4 28.14 Max 127.03 7 112.3 3.51 78 59.0 0.77 79 1130.7 82.59 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 4.03 10 1.40 2.34 ++ ++*++ ++ + # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HN ASP- 44 - HA MET 92 3.80 7 1.18 2.50 + + +++ +* # peak 368 # SUP 1.86 HN ASP- 44 - HA LYS+ 74 # SUP 2.01 HA VAL 41 - HN ASP- 44 # SUP 1.00 HN ASP- 44 - HA HIS 122 # SUP 0.16 Upper HZ PHE 72 - HB VAL 75 4.54 14 2.14 3.51 + +++ +++ + + +*++ + # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 6 0.97 2.00 + + + + + * # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper QG1 VAL 107 - HB ILE 119 3.68 8 1.39 1.89 + + ++ + *++ # peak 3185 # SUP 0.82 QG1 VAL 107 - HB VAL 108 # SUP 4.08 HG2 PRO 58 - QG1 VAL 107 # SUP 0.27 Upper HA THR 118 - QG2 ILE 119 3.53 15 1.83 2.51 +*++ +++++++++ + + # peak 3285 # SUP 5.75 QD2 LEU 71 - HA THR 118 # SUP 0.71 Upper HA THR 118 - HG12 ILE 119 4.27 8 1.50 2.42 ++ +++* ++ # peak 3289 # SUP 6.66 QG GLN 90 - HA THR 118 # SUP 0.30 Angle PHI ALA 20 250.00 278.00 11 5.34 13.46 ++ *++++ ++++ Angle PSI ALA 20 109.00 143.00 17 9.11 16.05 +++ +++*+++++++ ++ + Angle PSI CYS 21 107.00 163.00 20 22.66 38.07 ++++++++*+++++++++++ Angle PHI ASN 28 286.00 306.00 11 4.22 11.59 +++ + + +++++ * Angle PSI ASN 28 310.00 330.00 8 3.75 9.27 ++ ++ +* ++ Angle PSI GLU- 29 312.00 332.00 10 5.63 12.26 + +++ + ++ *+ + Angle PHI LEU 31 285.00 305.00 8 5.22 19.24 *++ + + ++ + Angle PHI GLN 32 286.00 306.00 8 4.83 15.70 *+ + + ++ ++ Angle PHI LYS+ 33 286.00 306.00 10 7.78 23.37 + ++ + * +++ ++ Angle PHI ALA 34 284.00 304.00 8 4.45 11.03 * + +++ + + + Angle PSI ALA 34 311.00 331.00 14 6.64 11.18 ++ + +++ +++*++++ Angle PHI ASN 35 285.00 305.00 9 4.70 13.31 ++ ++ ++ *+ + Angle PSI ASN 35 307.00 327.00 10 6.65 57.54 + *+ + + +++ ++ Angle PHI SER 37 246.00 280.00 6 3.25 9.71 + *+ ++ + Angle PSI SER 37 350.00 10.00 7 3.43 12.39 + * + +++ + Angle PHI THR 39 230.00 288.00 8 6.79 24.70 ++ +* + ++ + Angle PSI THR 39 117.00 143.00 10 9.68 33.96 ++++ +* + + + + Angle PHI LEU 40 256.00 292.00 8 8.82 38.55 *+ + ++ + + + Angle PSI LEU 40 105.00 139.00 8 4.97 15.98 ++ +* + + + + Angle PHI VAL 41 234.00 270.00 12 6.86 21.92 *+ +++++++ + ++ Angle PSI VAL 41 111.00 145.00 13 8.98 28.26 *+ +++++ + +++++ Angle PHI VAL 42 227.00 263.00 12 9.82 39.95 +*+ ++++ + + + + + Angle PSI VAL 42 110.00 132.00 6 3.50 16.04 + + + ++* Angle PHI VAL 43 228.00 266.00 11 7.24 33.33 + ++++ +++ + *+ Angle PSI VAL 43 116.00 160.00 10 8.54 32.40 + + ++ * ++ + ++ Angle PSI PHE 45 119.00 145.00 8 7.73 28.81 + + * ++++ + Angle PHI THR 46 205.00 237.00 6 6.47 27.44 + + * ++ + Angle PSI THR 46 149.00 177.00 8 5.22 25.13 + ++*++ ++ Angle PHI ALA 47 225.00 275.00 6 3.20 14.44 + +++ +* Angle PSI PRO 52 313.00 329.00 7 3.81 10.60 + ++ + + * + Angle PHI CYS 53 288.00 308.00 6 3.03 8.99 + +* + + + Angle PSI CYS 53 308.00 328.00 7 4.42 11.17 *+ + + + + + Angle PHI ARG+ 54 282.00 302.00 9 4.27 11.24 ++ + ++ + +* + Angle PSI ARG+ 54 310.00 330.00 11 6.88 24.92 + + +++*++ +++ Angle PHI PHE 55 271.00 301.00 6 4.53 22.10 + + * +++ Angle PSI PHE 55 319.00 345.00 6 3.09 13.35 + + + ++* Angle PSI PRO 58 317.00 327.00 15 13.53 51.91 ++ + ++ +*+ +++++++ Angle PHI PHE 59 280.00 300.00 12 13.32 65.70 +++* + ++ ++ +++ Angle PSI PHE 59 313.00 333.00 13 9.89 38.07 + + + +* ++++++++ Angle PHI PHE 60 287.00 307.00 9 7.62 36.65 ++ +* + ++++ Angle PSI PHE 60 306.00 326.00 8 4.64 16.50 +++*+ + ++ Angle PHI ALA 61 286.00 306.00 7 3.18 9.63 * + + + ++ + Angle PSI ALA 61 312.00 332.00 9 4.51 11.66 ++ + +*++++ Angle PHI ASP- 62 286.00 306.00 8 5.31 19.28 * + +++ +++ Angle PSI ASP- 62 307.00 327.00 9 4.81 20.14 + + + +* ++ + + Angle PHI LEU 63 287.00 307.00 8 5.78 20.83 + +* ++++ + Angle PSI LEU 63 306.00 326.00 8 4.12 11.48 +++ ++*+ + Angle PHI ALA 64 286.00 306.00 14 7.85 18.28 ++ ++++++ ++*++ + Angle PSI ALA 64 307.00 327.00 9 7.34 35.56 + + +++++ *+ Angle PHI LYS+ 65 281.00 301.00 8 5.56 20.81 + + ++ ++ +* Angle PSI LYS+ 65 320.00 340.00 8 4.85 19.57 + ++*+ + ++ Angle PSI LYS+ 66 320.00 354.00 6 3.62 15.28 +++* + + Angle PSI VAL 70 114.00 134.00 13 9.54 33.18 ++ + +++ ++ ++++ * Angle PHI LEU 71 230.00 270.00 8 6.82 28.09 + + + + * ++ + Angle PSI LEU 71 116.00 136.00 20 26.97 82.59 ++++++++++++++++*+++ Angle PHI PHE 72 237.00 271.00 16 12.31 55.87 ++ +++++ ++ ++++*++ Angle PSI PHE 72 123.00 143.00 16 29.05 78.38 ++ + +++ +++ ++*++++ Angle PHI LEU 73 225.00 253.00 18 22.90 51.52 ++++++++ +++ ++++++* Angle PSI LEU 73 132.00 166.00 18 29.91 75.44 +++++ ++++++++++++* Angle PHI LYS+ 74 213.00 255.00 17 18.75 42.35 +++++++++++*++ + ++ Angle PSI LYS+ 74 116.00 140.00 9 6.67 18.53 + + +++++ * + Angle PHI VAL 75 228.00 266.00 12 12.67 44.55 ++ + + + + *+++++ Angle PSI ASP- 76 96.00 136.00 7 4.47 19.57 + + + + ++ * Angle PSI VAL 83 303.00 323.00 7 3.60 11.05 + + + +* + + Angle PSI SER 85 309.00 329.00 8 4.34 9.95 + +++ + * ++ Angle PSI ASP- 86 324.00 344.00 13 7.76 27.43 ++++++ + *+ +++ + Angle PHI TRP 87 253.00 289.00 10 5.94 20.10 + ++++ + *+ + + Angle PHI ALA 91 230.00 276.00 12 5.40 15.67 ++ +*++ ++ + ++ + Angle PSI ALA 91 120.00 154.00 18 17.57 35.79 ++++++ ++++++++++*+ Angle PHI MET 92 226.00 270.00 16 17.29 37.26 +++ ++ +++++ +++*++ Angle PSI MET 92 103.00 165.00 8 5.44 20.32 + ++++ +* + Angle PSI PRO 93 128.00 154.00 6 2.97 12.17 + ++ * + + Angle PSI THR 94 127.00 161.00 8 5.05 36.02 + + +*+++ + Angle PHI MET 96 214.00 250.00 7 4.43 18.02 ++ +* ++ + Angle PSI MET 96 123.00 155.00 7 3.79 20.76 + + + ++ +* Angle PSI PHE 97 118.00 138.00 7 5.00 17.52 ++ *+ + + + Angle PHI LYS+ 102 232.00 258.00 7 4.03 10.51 + + + + + + * Angle PSI ASP- 105 136.00 156.00 13 6.71 15.30 +++ +*+++ +++ ++ Angle PSI LYS+ 106 129.00 157.00 6 4.96 40.66 + *+ + ++ Angle PHI VAL 107 216.00 244.00 11 6.37 21.22 + ++* ++ +++++ Angle PSI VAL 107 121.00 145.00 17 13.13 32.30 ++++++++ ++++ * ++++ Angle PHI VAL 108 242.00 276.00 16 10.39 26.96 +++++ ++ + + +*+++++ Angle PSI LYS+ 111 112.00 174.00 7 4.27 11.74 + ++* + ++ Angle PHI ASP- 113 288.00 308.00 7 3.89 20.14 * ++ + + ++ Angle PSI LEU 115 307.00 327.00 6 4.06 15.34 + + * ++ + Angle PHI GLN 116 286.00 306.00 11 5.46 16.81 ++ *+ + ++++++ Angle PSI THR 118 310.00 330.00 9 4.34 14.35 + + ++ +* +++ 7 violated distance constraints. 87 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 5.78 +/- 1.82 A (3.55..8.97 A) Average heavy atom RMSD to mean : 6.21 +/- 1.76 A (4.01..9.26 A)