Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 138.25 5 126.4 2.59 86 63.9 0.96 43 664.7 33.38 2 148.62 8 129.7 2.57 98 72.4 0.76 37 645.4 31.09 3 151.69 10 136.2 3.38 93 66.2 0.68 44 666.2 32.45 4 151.83 10 131.5 2.61 116 75.9 0.72 43 640.1 31.75 5 158.85 8 126.2 3.08 92 61.0 0.67 48 853.1 37.70 6 162.38 6 136.2 3.08 116 73.7 0.68 53 860.1 41.57 7 163.10 9 144.0 2.73 93 65.1 0.79 47 762.3 49.81 8 164.22 11 137.0 2.99 99 67.1 0.50 41 746.3 52.19 9 165.47 11 139.9 2.37 99 69.1 0.78 40 688.3 44.03 10 165.72 6 139.4 3.34 121 78.9 0.88 48 725.3 29.13 11 169.62 8 149.5 2.86 127 82.2 1.02 45 671.7 39.22 12 169.64 5 148.7 2.66 125 84.9 0.67 45 741.3 38.84 13 169.74 7 141.1 2.87 122 81.8 1.06 53 777.9 45.53 14 170.23 6 151.1 2.43 88 63.4 0.56 45 785.3 48.37 15 170.36 9 146.2 2.26 121 79.4 0.63 44 719.4 35.21 16 173.44 11 144.0 2.42 121 79.1 0.80 43 747.2 47.51 17 174.88 11 144.7 3.67 115 72.9 0.66 45 666.9 45.99 18 175.56 5 155.7 3.19 112 75.3 0.77 55 867.7 39.79 19 177.11 9 147.8 3.24 120 73.2 0.77 45 774.6 35.86 20 178.36 9 154.0 2.59 135 87.4 0.83 45 674.1 35.92 Ave 164.95 8 141.5 2.85 110 73.6 0.76 45 733.9 39.77 +/- 10.27 2 8.5 0.38 14 7.4 0.14 4 69.2 6.65 Min 138.25 5 126.2 2.26 86 61.0 0.50 37 640.1 29.13 Max 178.36 11 155.7 3.67 135 87.4 1.06 55 867.7 52.19 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 QG2 ILE 48 - QD1 ILE 100 2.40 8 1.23 2.14 + + + + *++ + # peak 1199 # SUP 0.71 QD1 ILE 100 - QG2 ILE 101 # SUP 3.23 QG1 VAL 62 - QD1 ILE 100 # SUP 0.11 Upper HB2 GLN 16 - HN ILE 19 4.09 13 1.73 2.87 + ++++ + ++*++++ # peak 4030 # SUP 0.43 HB2 GLN 16 - HN MET 97 # SUP 0.78 Upper HA GLU- 56 - HN THR 95 3.06 14 1.82 2.58 ++++*+++ + +++ ++ # peak 4162 # SUP 1.49 HA GLU- 56 - HN SER 69 # SUP 1.13 HN SER 69 - HA GLU- 75 # SUP 0.75 HN PHE 34 - HA GLU- 56 # SUP 1.23 HA GLU- 56 - HN VAL 62 # SUP 1.02 HN VAL 62 - HA GLU- 64 # SUP 1.13 Upper HA GLN 16 - HN MET 97 4.31 12 1.77 2.69 + +*+ + + + +++++ # peak 70 # SUP 0.70 HN MET 97 - HA VAL 99 # SUP 0.52 HA ASN 89 - HN MET 97 # SUP 0.02 HA TYR 83 - HN MET 97 # SUP 0.02 HA PRO 35 - HN MET 97 # SUP 0.02 Upper HN LYS+ 32 - HB2 PRO 86 3.82 9 1.46 3.08 + *+ + + + + ++ # peak 527 # SUP 0.41 HN LYS+ 32 - HB VAL 73 # SUP 0.28 HN LYS+ 32 - HB2 PRO 35 # SUP 0.32 HN LYS+ 32 - HB3 GLU- 56 # SUP 0.02 HN LYS+ 32 - HG3 PRO 104 # SUP 0.02 HN LYS+ 32 - HB2 LYS+ 108 # SUP 0.02 HN LYS+ 32 - HG2 PRO 112 # SUP 0.02 HN LYS+ 32 - HB3 GLU- 109 # SUP 0.02 Upper HN VAL 99 - HA ILE 101 3.39 20 2.67 3.67 ++++++++++++++++*+++ # peak 537 # SUP 0.82 HA ALA 33 - HN VAL 99 # SUP 0.02 Upper HN ILE 19 - HN PHE 34 3.61 7 1.25 2.15 * ++++ + + # peak 3461 # SUP 2.33 HN ARG+ 22 - HN PHE 34 # SUP 0.49 HN LEU 17 - HN PHE 34 # SUP 0.02 HG2 LYS+ 32 - HN LYS+ 55 # SUP 0.72 HN LYS+ 55 - HG2 LYS+ 81 # SUP 0.10 HG2 LYS+ 32 - HN LYS+ 63 # SUP 0.02 HG2 LYS+ 81 - HN ALA 93 # SUP 0.13 HN LYS+ 63 - HG2 LYS+ 81 # SUP 0.02 Angle PHI LEU 17 229.00 273.00 12 8.86 37.92 + + ++ *+++ +++ + Angle PSI LEU 17 116.00 146.00 10 8.44 26.69 ++++ + +* +++ Angle PHI ILE 19 239.00 273.00 10 8.19 27.72 *++ + + + ++++ Angle PSI ILE 19 124.00 144.00 16 12.59 26.72 ++++ ++* +++++++ + + Angle PHI LYS+ 20 204.00 242.00 20 21.19 35.44 ++++++*+++++++++++++ Angle PSI LYS+ 20 128.00 162.00 15 17.41 41.66 ++ ++++* + ++++++ + Angle PHI PHE 21 237.00 261.00 9 4.98 21.00 + ++* ++ +++ Angle PSI PHE 21 106.00 132.00 6 5.76 35.86 +++ ++ * Angle PHI ARG+ 22 225.00 267.00 17 17.87 39.42 +++++++ *++++ +++++ Angle PSI THR 24 313.00 345.00 9 4.44 20.71 +++ * +++ ++ Angle PHI ASP- 25 248.00 276.00 7 4.64 14.25 ++ +* + + + Angle PHI ILE 29 214.00 268.00 11 6.84 21.73 +* ++++++++ + Angle PSI ILE 29 109.00 149.00 14 7.29 20.37 + +++++ ++ +++*+ + Angle PSI PRO 31 128.00 150.00 20 33.54 52.19 +++++++*++++++++++++ Angle PHI LYS+ 32 205.00 253.00 7 8.13 33.34 + +++ * + + Angle PSI LYS+ 32 137.00 157.00 17 12.03 24.01 *+++++ +++++++++++ Angle PHI PHE 34 222.00 260.00 15 10.91 21.73 +++++*++ +++ +++ + Angle PSI PRO 35 119.00 149.00 6 3.81 12.34 + + + + *+ Angle PHI LEU 43 283.00 303.00 11 5.53 13.84 *+ +++ +++ + ++ Angle PHI LYS+ 44 263.00 301.00 6 4.25 16.92 + ++ ++ * Angle PHI GLU- 45 283.00 303.00 8 4.58 11.64 + *++ + +++ Angle PHI VAL 47 286.00 306.00 7 4.23 12.46 + + + + + * + Angle PHI TRP 51 251.00 281.00 12 9.86 27.40 + + ++ *++++++ + Angle PSI TRP 51 110.00 138.00 15 18.00 48.37 +++ + +++ ++* +++++ Angle PHI ARG+ 53 285.00 305.00 9 5.70 21.26 ++ +*+ + ++ + Angle PSI ARG+ 53 314.00 334.00 9 4.98 15.64 + ++ + + + *+ + Angle PHI GLU- 54 256.00 286.00 17 12.55 30.92 +++ ++++*+ ++ ++++++ Angle PHI THR 61 232.00 276.00 9 9.76 37.56 + + + ++ * +++ Angle PSI THR 61 147.00 175.00 14 9.08 17.81 ++++ + +++*+ ++ ++ Angle PHI VAL 62 289.00 309.00 10 5.81 21.65 +*+ + ++ +++ + Angle PSI VAL 62 316.00 336.00 11 7.19 32.45 *++++++ ++++ Angle PHI VAL 65 225.00 259.00 8 4.55 12.58 + + + ++++ * Angle PSI VAL 65 92.00 130.00 9 6.56 20.38 + + +++ +*++ Angle PSI LYS+ 66 118.00 152.00 13 7.98 25.38 + +++ ++ + + ++*++ Angle PHI LEU 67 223.00 259.00 11 7.80 26.22 ++ ++ +++ + *++ Angle PSI LEU 67 135.00 155.00 9 4.25 15.21 *+ ++++ +++ Angle PHI SER 69 218.00 274.00 8 3.42 8.44 + +++ ++ + * Angle PSI SER 69 110.00 134.00 13 6.04 13.69 ++ + + +++ +++*++ Angle PSI LYS+ 72 116.00 150.00 16 9.60 28.14 ++++ ++++ +++ +*+ ++ Angle PHI VAL 73 244.00 278.00 14 8.54 25.37 +++++*+++ +++ + + Angle PSI VAL 73 107.00 137.00 7 4.29 15.80 +++ *+ + + Angle PSI THR 79 148.00 174.00 6 3.12 19.45 + + *++ + Angle PHI VAL 80 284.00 304.00 11 4.65 7.90 ++++*+++ + ++ Angle PSI VAL 80 313.00 333.00 8 4.03 12.31 + + * + + +++ Angle PSI LYS+ 81 309.00 331.00 8 4.05 13.42 + * + + ++ + + Angle PHI ARG+ 84 239.00 303.00 8 6.02 39.22 + ++ + + * + + Angle PSI ARG+ 84 118.00 162.00 12 12.15 29.78 + ++*+ ++ + + + ++ Angle PHI SER 85 256.00 276.00 17 14.46 25.52 + +++* +++ +++++++++ Angle PSI SER 85 113.00 153.00 16 17.49 38.84 +++++++ +++*+ ++++ Angle PHI LEU 90 254.00 298.00 7 3.32 10.94 + ++ + +*+ Angle PHI GLY 92 77.00 97.00 8 5.79 23.28 + +* + ++ + + Angle PSI GLY 92 349.00 11.00 6 5.02 19.88 +* + ++ + Angle PHI ALA 93 251.00 297.00 7 5.88 17.51 ++++ ++ * Angle PSI ALA 93 109.00 151.00 13 9.63 31.63 + *++++++++ + ++ Angle PHI VAL 94 245.00 279.00 8 7.69 35.70 + * + + ++ + + Angle PSI VAL 94 119.00 147.00 16 13.33 36.67 + + +*+++++++++++ + Angle PHI THR 95 219.00 273.00 11 10.35 41.57 + ++* + ++++ ++ Angle PSI THR 95 113.00 139.00 9 6.34 19.12 + + + ++ *++ + Angle PSI THR 96 116.00 146.00 14 14.25 44.65 ++ +++* +++ +++++ Angle PHI MET 97 248.00 292.00 20 18.58 35.32 ++++*+++++++++++++++ Angle PHI HIS+ 98 248.00 288.00 10 7.43 33.10 + ++ + + ++ ++* Angle PSI HIS+ 98 121.00 149.00 9 7.92 44.08 + + +++ *+ + + Angle PHI VAL 99 242.00 268.00 10 7.69 24.89 ++ ++ + + +* + + Angle PSI VAL 99 121.00 143.00 15 14.55 33.51 + ++ ++++ +++*+++ + Angle PHI ILE 100 227.00 273.00 20 24.13 35.57 +++++++++++++*++++++ Angle PSI ILE 100 113.00 143.00 19 24.55 37.66 +++++++++++++++* +++ Angle PHI ILE 101 252.00 274.00 7 5.89 27.49 + + ++ +*+ Angle PSI ILE 101 107.00 131.00 8 6.77 27.58 ++ ++ + + +* Angle PSI GLN 102 122.00 152.00 8 5.38 20.88 +* +++ ++ + Angle PHI VAL 105 255.00 287.00 9 5.28 16.17 * +++ ++ + ++ Angle PSI VAL 105 109.00 151.00 6 5.46 18.89 + + *+ ++ Angle PSI THR 106 112.00 150.00 11 5.42 14.78 + ++* + + +++ ++ 7 violated distance constraints. 72 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 3.46 +/- 0.90 A (2.24..5.62 A) Average heavy atom RMSD to mean : 3.95 +/- 0.89 A (2.78..5.90 A)