Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 58.31 4 61.4 2.18 32 28.7 0.49 32 468.1 28.90 2 61.83 5 64.3 2.13 28 27.6 0.47 36 511.7 34.90 3 61.91 2 73.7 2.06 33 29.8 0.51 31 545.2 30.88 4 62.91 4 73.0 1.82 25 31.5 0.58 36 508.0 34.70 5 67.49 3 71.6 3.36 30 33.5 0.63 39 571.7 20.87 6 85.10 4 85.6 2.16 49 39.7 0.48 35 663.6 35.39 7 89.10 2 85.4 2.02 37 36.0 0.62 57 969.6 40.90 8 89.63 5 91.8 2.12 57 45.5 0.62 50 717.0 39.54 9 95.17 4 86.6 1.97 63 46.7 0.78 53 784.6 35.21 10 96.97 4 78.0 3.02 31 32.2 0.54 40 714.4 80.70 11 97.95 5 86.2 1.99 63 48.3 0.78 60 803.8 28.92 12 98.51 5 89.4 2.27 47 41.1 0.54 63 945.0 40.32 13 100.22 5 94.6 2.65 46 43.0 0.69 53 776.8 55.79 14 102.98 3 98.2 2.44 68 50.3 0.60 48 781.9 35.39 15 103.38 5 92.0 2.08 41 39.2 0.53 54 970.4 58.90 16 106.04 3 95.1 2.53 66 49.9 0.69 59 797.1 48.38 17 108.56 3 103.9 2.26 61 50.9 0.60 53 846.4 48.63 18 109.26 3 96.8 2.59 96 60.2 0.72 55 792.9 32.12 19 112.63 3 99.8 2.13 82 57.9 0.60 56 839.0 46.71 20 112.71 2 95.5 2.30 39 37.7 0.59 55 1041.4 97.75 Ave 91.03 4 86.1 2.30 50 41.5 0.60 48 752.4 43.75 +/- 18.02 1 11.8 0.37 19 9.3 0.09 10 162.0 17.87 Min 58.31 2 61.4 1.82 25 27.6 0.47 31 468.1 20.87 Max 112.71 5 103.9 3.36 96 60.2 0.78 63 1041.4 97.75 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 18 1.87 2.44 +++++++++ +++*+++++ # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.54 14 1.73 3.36 ++++*+ ++++ + +++ # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 8 1.32 1.65 + + *++ + + + # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper HA THR 118 - HB ILE 119 4.25 7 1.43 1.78 ++ ++ * + + # peak 3288 # SUP 5.31 HB VAL 108 - HA THR 118 # SUP 0.30 HG3 GLN 30 - HA THR 118 # SUP 0.48 Angle PHI VAL 18 244.00 280.00 9 5.20 17.27 ++ ++ + + ++ * Angle PSI ILE 19 114.00 146.00 8 4.74 16.60 + +*++ + + + Angle PSI ALA 20 109.00 143.00 17 10.95 24.87 +++++++++ +++++*+ + Angle PSI CYS 21 107.00 163.00 19 19.30 35.20 +++++++*+ ++++++++++ Angle PSI ASN 28 310.00 330.00 11 4.88 10.15 ++++* ++++ + + Angle PSI GLU- 29 312.00 332.00 6 3.61 5.94 + +* + + + Angle PHI LEU 31 285.00 305.00 6 3.67 16.46 * ++ +++ Angle PHI GLN 32 286.00 306.00 7 4.05 16.23 + + *+ +++ Angle PHI LYS+ 33 286.00 306.00 10 5.87 20.81 + * ++ ++ + +++ Angle PSI LYS+ 33 307.00 327.00 6 4.14 31.24 *+ + + ++ Angle PHI ALA 34 284.00 304.00 8 5.06 22.53 + *+ + ++ ++ Angle PSI ALA 34 311.00 331.00 17 7.56 21.36 ++++++*+ ++++++ +++ Angle PHI ASN 35 285.00 305.00 8 4.65 24.36 + *++ +++ + Angle PHI SER 37 246.00 280.00 7 3.99 16.94 +* +++ + + Angle PSI THR 39 117.00 143.00 7 8.12 58.90 + + + *+ + + Angle PHI LEU 40 256.00 292.00 6 6.96 53.85 + + *+ + + Angle PSI VAL 41 111.00 145.00 13 8.34 21.09 +++ + + +*++++ ++ Angle PHI VAL 42 227.00 263.00 11 11.56 32.12 + +++ +++ +*++ Angle PSI VAL 42 110.00 132.00 8 5.71 24.63 + + ++++ *+ Angle PHI VAL 43 228.00 266.00 13 10.45 40.32 + + ++ +*+ ++++++ Angle PSI VAL 43 116.00 160.00 13 11.80 44.93 +++ ++ +++ +++ +* Angle PHI ASP- 44 239.00 279.00 8 6.07 32.96 *++ + ++ ++ Angle PSI ASP- 44 102.00 128.00 8 6.49 22.02 ++ +++ *+ + Angle PSI PHE 45 119.00 145.00 8 7.95 48.63 ++ +++ ++* Angle PSI THR 46 149.00 177.00 6 6.26 35.39 +* + ++ + Angle PHI CYS 53 288.00 308.00 7 3.67 11.11 + +* ++ + + Angle PSI CYS 53 308.00 328.00 9 4.33 14.98 ++ ++*+ + + + Angle PHI ARG+ 54 282.00 302.00 9 4.71 19.99 + + ++*+ + ++ Angle PSI ARG+ 54 310.00 330.00 8 4.93 14.43 + + * + +++ + Angle PSI PHE 55 319.00 345.00 8 6.08 35.39 ++ + +++ * + Angle PSI PRO 58 317.00 327.00 12 7.75 21.32 ++ + +* +++++++ Angle PHI PHE 59 280.00 300.00 11 6.73 24.09 + ++ *+ ++++ + + Angle PSI PHE 59 313.00 333.00 10 7.41 33.78 + *+ + +++++ + Angle PHI PHE 60 287.00 307.00 9 6.49 25.70 ++ * ++ + + ++ Angle PHI ALA 61 286.00 306.00 6 3.17 9.86 ++ * + ++ Angle PSI ALA 61 312.00 332.00 6 2.99 16.92 + * + ++ + Angle PSI ASP- 62 307.00 327.00 11 5.69 13.43 + +*+ + +++++ + Angle PHI LEU 63 287.00 307.00 8 3.75 11.90 + + ++ * + + + Angle PSI LEU 63 306.00 326.00 6 4.16 13.88 + + * +++ Angle PHI ALA 64 286.00 306.00 8 4.58 14.68 ++ +++* + + Angle PSI ALA 64 307.00 327.00 12 7.07 22.16 + ++ + +++ ++* ++ Angle PHI LYS+ 65 281.00 301.00 6 4.04 16.27 + + + + * + Angle PSI LYS+ 65 320.00 340.00 8 3.89 10.52 + + + +++ * + Angle PHI LYS+ 66 264.00 294.00 12 5.46 12.53 + +++++ +++ + *+ Angle PSI VAL 70 114.00 134.00 14 7.85 19.52 ++ ++ ++ *+ ++++ ++ Angle PHI LEU 71 230.00 270.00 6 5.04 22.69 + + ++ * + Angle PSI LEU 71 116.00 136.00 19 25.66 46.71 ++++ +++++++++++++*+ Angle PHI PHE 72 237.00 271.00 15 13.31 32.75 +++ ++++ ++++ *++ + Angle PSI PHE 72 123.00 143.00 18 29.55 97.75 ++++ ++++++++++ +++* Angle PHI LEU 73 225.00 253.00 17 22.51 49.22 ++++ ++++*++ +++ +++ Angle PSI LEU 73 132.00 166.00 16 24.36 80.70 +++ + +*++++++++++ Angle PHI LYS+ 74 213.00 255.00 19 21.97 40.60 +++++ ++++++*+++++++ Angle PSI LYS+ 74 116.00 140.00 10 9.51 37.71 ++ ++++ ++ + * Angle PHI VAL 75 228.00 266.00 9 9.89 37.72 + + ++ *++++ Angle PSI VAL 75 118.00 138.00 6 3.67 22.90 + + + ++* Angle PSI SER 82 316.00 336.00 6 3.93 8.55 + * + ++ + Angle PHI ALA 84 288.00 308.00 7 3.32 7.87 +* + + + + + Angle PSI ASP- 86 324.00 344.00 7 4.95 27.60 + + *++ + + Angle PSI PRO 93 128.00 154.00 15 7.14 17.28 +++ + ++ +*+++ ++ ++ Angle PHI THR 94 210.00 250.00 10 5.15 16.94 + + + ++ +* + ++ Angle PHI PHE 95 232.00 254.00 8 5.48 21.82 + + + + *+ + + Angle PSI PHE 95 122.00 144.00 14 7.36 19.31 + + + + ++++ *+++ ++ Angle PSI PHE 97 118.00 138.00 6 3.00 22.86 ++* +++ Angle PHI LYS+ 102 232.00 258.00 10 4.16 8.73 + + + + +*+ + ++ Angle PSI ASP- 105 136.00 156.00 12 7.32 19.83 + + ++ + ++*+ +++ Angle PHI VAL 107 216.00 244.00 13 6.62 14.02 ++ ++ ++ + +++++* Angle PSI VAL 107 121.00 145.00 13 8.28 19.27 ++*++ ++++ ++++ Angle PHI VAL 108 242.00 276.00 13 7.37 18.73 + *+ + ++++++ + ++ Angle PSI LYS+ 111 112.00 174.00 11 6.62 20.00 +++ ++ ++++* + Angle PHI LYS+ 112 291.00 311.00 9 5.30 17.92 * + +++ + + + + Angle PHI ASP- 113 288.00 308.00 8 4.62 21.09 + +++ *++ + Angle PSI THR 118 310.00 330.00 7 4.29 12.34 + + + + *+ + 4 violated distance constraints. 72 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 5.27 +/- 1.80 A (2.65..8.88 A) Average heavy atom RMSD to mean : 5.72 +/- 1.85 A (3.11..9.43 A)