Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 72.08 5 72.5 2.32 32 34.5 0.41 42 640.8 30.76 2 75.33 5 77.6 2.16 37 32.8 0.54 47 625.3 31.88 3 77.97 5 77.6 2.40 45 35.0 0.54 40 571.2 34.28 4 80.83 5 74.1 2.52 30 31.1 0.61 51 745.0 42.56 5 81.15 6 78.7 2.28 41 36.0 0.44 50 678.4 39.32 6 86.03 5 84.6 2.51 45 41.3 0.46 51 741.6 39.08 7 86.99 4 89.0 2.18 38 35.6 0.45 47 735.0 30.62 8 88.15 5 94.7 2.45 40 37.8 0.67 39 597.0 29.22 9 90.12 6 84.6 2.27 51 41.1 0.62 41 674.1 37.68 10 94.86 8 92.8 3.04 27 30.1 0.63 41 608.4 33.29 11 102.37 5 97.3 2.00 66 46.4 0.54 49 747.2 47.68 12 105.12 4 93.1 2.48 56 45.4 0.68 57 914.2 47.51 13 112.00 9 93.5 2.48 66 46.3 0.64 45 752.5 44.35 14 116.58 5 106.8 2.41 78 55.9 0.60 53 806.1 32.52 15 119.54 7 99.7 2.44 33 36.4 0.64 57 912.1 61.30 16 121.04 4 96.8 2.51 65 45.3 0.75 56 954.1 82.22 17 121.58 5 110.4 2.63 76 53.8 0.58 56 818.5 52.31 18 125.48 6 93.8 3.66 36 33.9 0.58 33 722.3116.30 19 128.09 3 116.6 2.30 81 58.0 0.70 59 960.6 39.55 20 129.50 6 108.4 2.45 49 39.0 0.56 59 1020.4 77.19 Ave 100.74 5 92.1 2.48 50 40.8 0.58 49 761.2 47.48 +/- 19.06 1 12.2 0.34 17 8.0 0.09 7 128.9 21.34 Min 72.08 3 72.5 2.00 27 30.1 0.41 33 571.2 29.22 Max 129.50 9 116.6 3.66 81 58.0 0.75 59 1020.4116.30 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 15 1.73 2.48 +++++ ++++*+++ + + # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.54 16 1.95 3.66 +++ +++++++ ++ ++* + # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 12 1.32 1.83 ++++++ *+ + +++ # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper QG1 VAL 107 - HB ILE 119 3.68 6 1.31 2.05 *+ + ++ + # 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 18 2.09 2.52 +++*++++++++++++ + + # peak 3285 # SUP 5.75 QD2 LEU 71 - HA THR 118 # SUP 0.71 Upper HA THR 118 - HG12 ILE 119 4.27 9 1.50 2.36 ++ + + +++* + # peak 3289 # SUP 6.66 QG GLN 90 - HA THR 118 # SUP 0.30 Angle PSI ILE 19 114.00 146.00 10 4.50 17.65 ++ + *+ +++++ Angle PSI ALA 20 109.00 143.00 15 8.89 17.23 ++++ +++*++++++ + Angle PSI CYS 21 107.00 163.00 19 22.00 39.32 ++++*+++++++++++++ + Angle PHI VAL 24 294.00 314.00 6 2.52 10.65 ++ +++ * Angle PHI ASN 28 286.00 306.00 6 2.66 8.26 ++ + + + * Angle PSI ASN 28 310.00 330.00 9 4.25 12.24 ++ +* ++ + ++ Angle PSI GLU- 29 312.00 332.00 15 6.14 10.37 + ++ ++++++ ++* +++ Angle PHI LEU 31 285.00 305.00 6 4.13 20.80 + + * + + + Angle PHI ALA 34 284.00 304.00 10 5.35 12.99 + +++ ++ + *++ Angle PSI ALA 34 311.00 331.00 16 6.18 9.95 +++ +++++++++++ +* Angle PHI ASN 35 285.00 305.00 7 3.62 12.97 +++ ++ +* Angle PSI THR 39 117.00 143.00 7 4.44 19.78 + ++ + + + * Angle PHI VAL 41 234.00 270.00 8 4.49 17.47 + + + + + + * + Angle PSI VAL 41 111.00 145.00 11 7.39 26.87 ++ ++ + + + + + *+ Angle PHI VAL 42 227.00 263.00 15 9.57 19.24 ++++ +++ +++++* ++ Angle PSI VAL 42 110.00 132.00 7 4.66 21.52 + * ++ + ++ Angle PHI VAL 43 228.00 266.00 8 7.03 30.62 + +*+ ++++ Angle PSI VAL 43 116.00 160.00 9 5.09 15.02 +* +++ ++ + + Angle PSI ASP- 44 102.00 128.00 6 3.74 22.25 + + ++ *+ Angle PSI PHE 45 119.00 145.00 6 6.37 32.52 + + + *++ Angle PHI THR 46 205.00 237.00 6 5.28 25.94 + +*++ + Angle PHI CYS 53 288.00 308.00 6 2.91 8.58 + + + + * + Angle PSI CYS 53 308.00 328.00 10 5.12 11.84 + +*+ +++++ + Angle PHI ARG+ 54 282.00 302.00 9 4.76 9.18 ++ ++ + +* + + Angle PSI ARG+ 54 310.00 330.00 8 4.66 14.87 + + + + +* + + Angle PSI PRO 58 317.00 327.00 13 8.16 23.79 ++ ++++ + +* + +++ Angle PSI PHE 59 313.00 333.00 15 17.50 52.01 +++++ + + +++++++* Angle PHI PHE 60 287.00 307.00 14 9.38 23.62 + ++ + ++ +++++* + + Angle PSI PHE 60 306.00 326.00 7 5.34 24.94 + ++ +* ++ Angle PHI ALA 61 286.00 306.00 12 7.00 18.58 ++++* ++++ +++ Angle PHI ASP- 62 286.00 306.00 6 3.57 20.55 ++ + + *+ Angle PSI ASP- 62 307.00 327.00 10 5.51 13.33 ++++ + + *+ + + Angle PHI LEU 63 287.00 307.00 8 4.61 13.24 + + ++ *+ + + Angle PSI LEU 63 306.00 326.00 9 5.20 19.88 *++ ++ + + + + Angle PHI ALA 64 286.00 306.00 9 4.45 13.90 * + + +++++ + Angle PSI ALA 64 307.00 327.00 9 5.31 16.87 ++ + ++ +*+ + Angle PHI LYS+ 65 281.00 301.00 6 3.72 14.30 + +++* + Angle PSI LYS+ 66 320.00 354.00 10 8.11 42.73 ++ ++ + * + + ++ Angle PSI VAL 70 114.00 134.00 12 7.07 22.42 +++ ++ +++ *+++ Angle PSI LEU 71 116.00 136.00 20 31.86 82.22 +++++++++++++++*++++ Angle PHI PHE 72 237.00 271.00 13 9.66 21.73 +++++* ++ + ++ + + Angle PSI PHE 72 123.00 143.00 19 32.09 64.06 ++++++ ++++++++*++++ Angle PHI LEU 73 225.00 253.00 18 27.34 51.66 ++++++ ++ +++++++++* Angle PSI LEU 73 132.00 166.00 14 25.42 116.30 +++ ++++ + + +++* + Angle PHI LYS+ 74 213.00 255.00 20 17.86 31.35 ++++++++++++++*+++++ Angle PSI LYS+ 74 116.00 140.00 8 9.36 41.44 + + + + +++ * Angle PHI VAL 75 228.00 266.00 7 7.74 43.61 + + ++ + + * Angle PHI ASP- 76 248.00 290.00 10 4.58 12.00 + ++++* ++ ++ Angle PSI SER 85 309.00 329.00 8 4.34 15.88 +++ + + + *+ Angle PSI ASP- 86 324.00 344.00 17 8.36 15.88 +++++++++++++ ++*+ Angle PHI TRP 87 253.00 289.00 15 6.07 11.20 +++++++++++ ++*+ Angle PHI ALA 91 230.00 276.00 15 8.73 17.48 +++++++ +++ ++++ * Angle PSI ALA 91 120.00 154.00 18 20.32 33.29 ++ ++++++*+++++++ ++ Angle PHI MET 92 226.00 270.00 18 19.77 38.39 ++ ++++++++*+++++ ++ Angle PSI PRO 93 128.00 154.00 8 3.84 10.38 + ++ ++ *+ + Angle PHI PHE 95 232.00 254.00 6 3.86 11.03 +++* ++ Angle PSI PHE 95 122.00 144.00 6 4.22 18.77 + + +* + + Angle PHI LYS+ 102 232.00 258.00 7 4.04 13.19 ++ + + +* + Angle PHI VAL 107 216.00 244.00 11 5.53 12.11 +++++ *++ + + + Angle PSI VAL 107 121.00 145.00 19 11.28 22.49 +++++*++++++++++ +++ Angle PHI VAL 108 242.00 276.00 15 9.82 23.93 ++*++++ ++ + +++++ Angle PSI LYS+ 111 112.00 174.00 7 3.39 10.30 + ++ + *+ + Angle PHI LYS+ 112 291.00 311.00 7 4.12 21.00 +++ +* ++ Angle PHI ASP- 113 288.00 308.00 8 7.99 44.35 + + + +* +++ Angle PSI ASP- 113 312.00 332.00 6 3.40 9.09 + +++ + * Angle PHI GLN 116 286.00 306.00 6 3.70 27.40 + ++ + + * Angle PSI THR 118 310.00 330.00 12 6.51 20.25 +++ +++ +* ++ + + Angle PHI ILE 119 291.00 311.00 6 4.54 23.75 ++ + + + * Angle PSI ALA 120 308.00 328.00 9 3.84 11.27 +++ +++* + + 6 violated distance constraints. 69 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 4.79 +/- 2.16 A (2.53..11.15 A) Average heavy atom RMSD to mean : 5.25 +/- 2.15 A (2.99..11.52 A)