Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.11 2 59.9 1.87 21 25.5 0.59 31 511.2 26.49 2 51.36 3 60.0 1.97 18 28.5 0.52 28 475.6 28.41 3 54.61 2 65.3 2.04 21 28.4 0.48 30 491.5 32.04 4 70.01 2 68.7 2.11 43 37.1 0.72 41 689.6 42.19 5 75.75 4 82.1 2.23 39 34.9 0.60 32 533.4 26.81 6 75.99 2 79.9 1.64 41 39.2 0.62 45 689.5 47.96 7 86.02 3 82.1 2.38 54 45.9 0.69 40 618.6 33.70 8 87.40 1 94.1 1.68 49 42.1 0.55 54 751.6 43.26 9 88.35 2 87.5 2.15 54 45.8 0.84 41 650.2 30.80 10 88.51 4 85.3 2.19 54 41.8 0.62 45 733.4 30.45 11 91.21 2 95.0 1.67 49 43.2 0.90 56 731.1 38.02 12 91.47 3 92.2 2.10 60 47.2 0.59 49 691.4 41.60 13 91.72 4 94.7 2.06 58 45.6 0.55 38 579.0 45.72 14 94.30 3 92.0 1.71 51 44.4 0.66 59 907.1 62.17 15 95.50 2 89.9 2.18 52 43.2 0.56 45 805.4 45.35 16 97.92 3 90.8 1.79 69 51.8 0.67 49 780.5 33.85 17 100.92 3 98.9 1.68 57 46.6 0.71 52 843.2 54.61 18 103.83 2 89.4 2.72 61 44.5 0.69 47 752.5 64.15 19 104.94 2 90.7 2.73 59 44.1 0.54 51 894.0 83.20 20 105.18 2 91.4 1.98 64 47.6 0.98 44 800.4 47.95 Ave 85.31 3 84.5 2.04 49 41.4 0.65 44 696.5 42.94 +/- 16.62 1 11.6 0.31 14 6.9 0.13 9 126.0 14.14 Min 51.11 1 59.9 1.64 18 25.5 0.48 28 475.6 26.49 Max 105.18 4 98.9 2.73 69 51.8 0.98 59 907.1 83.20 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 15 1.71 2.38 ++++++*+++ ++ ++ + # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.54 10 1.47 2.73 +++ + + + + + +* # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 8 1.39 1.79 + ++ + + + *+ # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Angle PHI VAL 18 244.00 280.00 8 5.04 17.18 * + + + +++ + Angle PSI ILE 19 114.00 146.00 6 3.07 9.14 + + +* ++ Angle PHI ALA 20 250.00 278.00 6 2.68 9.86 ++ + + *+ Angle PSI ALA 20 109.00 143.00 17 10.17 19.29 +++++++ ++*++ ++ +++ Angle PSI CYS 21 107.00 163.00 20 22.19 34.06 +++++*++++++++++++++ Angle PHI ASN 28 286.00 306.00 7 3.03 8.25 +* + ++ ++ Angle PSI ASN 28 310.00 330.00 11 5.01 12.70 ++++ * + ++ ++ + Angle PSI GLU- 29 312.00 332.00 10 4.95 9.17 + ++ * + + + +++ Angle PSI ALA 34 311.00 331.00 16 6.66 14.90 +++++++++ *+++ + + + Angle PSI THR 39 117.00 143.00 6 5.31 18.41 + + ++ *+ Angle PHI LEU 40 256.00 292.00 7 4.20 20.94 +++ + + *+ Angle PSI LEU 40 105.00 139.00 7 4.56 20.79 ++ + ++ + * Angle PSI VAL 41 111.00 145.00 13 7.16 17.19 ++++ + + +* + ++++ Angle PHI VAL 42 227.00 263.00 11 8.55 29.47 + ++* ++ ++ + ++ Angle PSI VAL 42 110.00 132.00 9 7.55 20.58 + +++++* ++ Angle PHI VAL 43 228.00 266.00 7 4.88 29.17 + + ++ + + * Angle PSI VAL 43 116.00 160.00 9 5.46 15.44 +++ + *+ + + + Angle PHI ASP- 44 239.00 279.00 6 4.20 20.80 ++ + *+ + Angle PSI ASP- 44 102.00 128.00 9 7.52 45.35 + ++++* + ++ Angle PSI PHE 45 119.00 145.00 10 10.37 54.61 + + ++ + +++* + Angle PHI THR 46 205.00 237.00 11 7.66 25.11 + + ++* +++++ + Angle PSI THR 46 149.00 177.00 6 3.80 17.81 + + + + * + Angle PHI CYS 53 288.00 308.00 6 3.40 15.70 + ++ * + + Angle PSI CYS 53 308.00 328.00 7 4.93 16.57 ++* ++ + + Angle PHI ARG+ 54 282.00 302.00 11 5.18 14.63 ++++ ++ *+ + ++ Angle PSI ARG+ 54 310.00 330.00 7 4.68 22.14 + + + + +*+ Angle PSI PHE 55 319.00 345.00 6 3.61 10.93 + + + *++ Angle PSI PRO 58 317.00 327.00 7 3.71 15.38 + *++ + + + Angle PHI PHE 59 280.00 300.00 7 5.66 26.60 + + + * + ++ Angle PSI PHE 59 313.00 333.00 9 8.67 32.72 + * ++ ++ + ++ Angle PHI PHE 60 287.00 307.00 11 9.45 25.45 ++ * +++ ++ + ++ Angle PHI ALA 61 286.00 306.00 9 4.62 12.20 + + + ++ ++ *+ Angle PSI ASP- 62 307.00 327.00 11 5.42 14.86 ++ *+ +++ + + ++ Angle PHI LEU 63 287.00 307.00 6 4.39 38.42 ++ ++ + * Angle PSI LEU 63 306.00 326.00 12 7.43 15.23 ++* ++++++ + ++ Angle PHI ALA 64 286.00 306.00 10 5.47 13.97 + * + ++++ + + + Angle PSI ALA 64 307.00 327.00 11 7.71 28.93 + + +++ +++ ++* Angle PHI LYS+ 65 281.00 301.00 7 5.99 23.34 + + + + + +* Angle PHI LYS+ 66 264.00 294.00 7 5.92 19.25 + + +*+ + + Angle PSI LYS+ 66 320.00 354.00 6 4.14 16.22 +++ + + * Angle PSI VAL 70 114.00 134.00 12 5.75 12.32 ++ + +++ ++ ++* + Angle PHI LEU 71 230.00 270.00 6 4.92 26.81 +* + + + + Angle PSI LEU 71 116.00 136.00 20 30.76 69.87 ++++++++++++++++++*+ Angle PHI PHE 72 237.00 271.00 15 12.44 28.94 +++ ++++++++ +++ * Angle PSI PHE 72 123.00 143.00 19 31.70 47.95 ++++ ++++++++++++++* Angle PHI LEU 73 225.00 253.00 19 28.41 83.20 ++++ +++++++++++++*+ Angle PSI LEU 73 132.00 166.00 15 20.20 64.15 +++++ + +++ + ++*++ Angle PHI LYS+ 74 213.00 255.00 19 19.52 41.95 +++++ +++++++*++++++ Angle PSI LYS+ 74 116.00 140.00 7 4.56 29.19 ++ + + * + + Angle PHI VAL 75 228.00 266.00 7 4.74 24.43 ++ + ++ *+ Angle PSI VAL 75 118.00 138.00 7 4.38 13.52 + + + ++* + Angle PSI SER 82 316.00 336.00 7 4.66 15.44 ++++ + + * Angle PSI SER 85 309.00 329.00 7 4.70 15.94 + * +++ + + Angle PSI ASP- 86 324.00 344.00 14 7.64 20.91 + ++ +++++* +++ + + Angle PHI TRP 87 253.00 289.00 11 5.93 16.49 + * ++++++ ++ + Angle PSI PRO 93 128.00 154.00 9 5.81 14.50 ++*++ + ++ + Angle PHI THR 94 210.00 250.00 9 4.94 20.91 +++* ++ + + + Angle PHI PHE 95 232.00 254.00 6 3.58 15.68 *+ + + + + Angle PSI ASP- 105 136.00 156.00 11 6.00 26.34 + + + + +++*+++ Angle PHI VAL 107 216.00 244.00 7 5.37 22.32 + + + + * ++ Angle PSI VAL 107 121.00 145.00 15 9.15 17.53 ++++ +++++ + +* +++ Angle PHI VAL 108 242.00 276.00 15 8.93 17.17 ++ ++++* +++ +++++ Angle PSI LYS+ 111 112.00 174.00 6 3.80 21.53 + ++ + + * Angle PHI ASP- 113 288.00 308.00 6 3.81 15.32 + + + ++* 3 violated distance constraints. 64 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 5.43 +/- 1.61 A (3.26..8.44 A) Average heavy atom RMSD to mean : 5.87 +/- 1.66 A (3.65..9.18 A)