Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 73.62 8 62.4 1.31 46 42.7 0.48 50 851.3 39.61 2 75.73 11 68.2 1.72 47 43.4 0.40 55 859.2 37.17 3 83.51 11 68.0 1.51 66 54.7 0.61 51 862.0 37.76 4 83.95 13 72.2 1.58 57 53.7 0.70 55 855.2 39.60 5 84.72 14 68.7 1.51 48 44.3 0.58 52 903.9 49.98 6 84.73 12 72.2 1.80 55 48.0 0.60 49 826.2 36.09 7 85.11 13 69.4 1.67 39 42.1 0.40 53 919.9 50.80 8 87.51 9 66.0 1.61 73 57.7 0.55 55 978.1 45.55 9 89.06 12 68.2 1.82 58 48.5 0.76 46 808.9 46.83 10 89.57 15 75.5 1.46 55 51.6 0.51 56 912.1 46.48 11 90.27 14 76.2 1.54 83 59.1 0.50 55 871.2 44.22 12 91.59 11 76.0 1.56 66 56.4 0.58 49 859.3 58.01 13 93.33 21 79.5 1.59 79 57.5 0.59 50 712.9 28.68 14 93.60 14 79.5 1.41 73 58.2 0.52 59 898.5 55.17 15 93.61 14 62.7 1.68 63 50.5 0.62 56 964.7 52.89 16 93.66 11 69.0 1.58 65 57.0 0.57 52 1005.1 45.75 17 94.36 13 71.7 1.55 72 56.6 0.66 48 920.3 46.92 18 94.95 16 79.9 1.47 75 60.9 0.57 55 866.5 45.26 19 96.06 17 78.0 1.81 83 63.2 0.53 51 758.7 38.39 20 97.89 17 77.8 1.49 78 58.2 0.49 60 879.2 47.88 Ave 88.84 13 72.1 1.58 64 53.2 0.56 53 875.7 44.65 +/- 6.35 3 5.4 0.13 13 6.3 0.09 4 67.3 6.97 Min 73.62 8 62.4 1.31 39 42.1 0.40 46 712.9 28.68 Max 97.89 21 79.9 1.82 83 63.2 0.76 60 1005.1 58.01 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA ASN 89 - HA ALA 91 5.40 16 1.20 1.62 ++++ +* + ++++++++ + # peak 1245 # SUP 2.78 HA LYS+ 63 - HA ALA 91 # SUP 0.02 Upper HA LYS+ 60 - HB THR 61 3.77 7 0.65 1.31 * ++ + + ++ # peak 3343 # SUP 2.89 HA ASN 57 - HB THR 61 # SUP 0.46 HB THR 61 - HA ASN 89 # SUP 0.57 HB THR 61 - HA VAL 73 # SUP 0.02 Upper HA ILE 68 - QB ALA 70 5.50 7 0.57 1.14 + + + +*+ + # peak 3811 # SUP 1.21 HA PHE 34 - QB ALA 70 # SUP 0.02 Upper HA GLU- 64 - HN LYS+ 66 3.69 6 0.79 1.40 +++ + +* # peak 23 # SUP 0.52 HA LYS+ 44 - HN LYS+ 66 # SUP 1.06 HN LYS+ 66 - HA VAL 73 # SUP 0.12 HN LYS+ 66 - HA ASN 89 # SUP 0.02 HN LYS+ 66 - HA MET 126 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.09 13 1.03 1.80 + +++*+ ++++ + ++ # peak 71 # SUP 1.76 HA ALA 33 - HN MET 97 # SUP 0.45 HN MET 97 - HA GLN 102 # SUP 0.02 Upper QB ALA 91 - HN VAL 94 4.04 9 0.81 1.82 + + + *+ + + + + # peak 506 # SUP 1.04 HG LEU 74 - HN VAL 94 # SUP 1.70 HB2 LYS+ 20 - HN VAL 94 # SUP 0.79 HG13 ILE 19 - HN VAL 94 # SUP 0.49 HB3 LYS+ 20 - HN VAL 94 # SUP 0.44 HD3 LYS+ 20 - HN VAL 94 # SUP 0.36 HG3 LYS+ 20 - HN VAL 94 # SUP 0.36 HG3 ARG+ 22 - HN VAL 94 # SUP 0.02 QG2 THR 39 - HN VAL 94 # SUP 0.02 HG2 LYS+ 78 - HN VAL 94 # SUP 0.02 Upper HN VAL 99 - QD1 ILE 101 5.06 7 0.62 1.72 *+ + ++ + + # peak 541 # SUP 1.26 QD1 LEU 23 - HN VAL 99 # SUP 0.15 Upper HA SER 77 - HN VAL 80 3.91 7 0.69 1.42 + * + + +++ # peak 660 # SUP 1.53 HA ASN 76 - HN VAL 80 # SUP 0.75 HN VAL 80 - HA ASN 89 # SUP 0.75 HN VAL 80 - HA CYS 123 # SUP 0.02 HA VAL 73 - HN VAL 80 # SUP 0.02 Upper HA ASN 89 - HN GLY 92 3.53 6 0.59 1.38 + +* ++ + # peak 1017 # SUP 2.93 HA VAL 73 - HN GLY 92 # SUP 1.33 HA GLU- 18 - HN GLY 92 # SUP 0.02 HN GLY 92 - HA GLU- 109 # SUP 0.02 HN GLY 92 - HA LYS+ 110 # SUP 0.02 Angle PHI LEU 17 229.00 273.00 9 4.42 15.12 + + ++ + ++ *+ Angle PSI LEU 17 116.00 146.00 10 6.87 31.44 ++ + + +*++ + + Angle PHI ILE 19 239.00 273.00 10 5.66 21.43 + * +++ + + + + + Angle PSI ILE 19 124.00 144.00 8 6.60 30.25 +++ + + + *+ Angle PHI LYS+ 20 204.00 242.00 8 7.90 34.98 +* + ++ ++ + Angle PSI LYS+ 20 128.00 162.00 7 4.06 13.81 ++ * ++ + + Angle PHI PHE 21 237.00 261.00 7 4.53 17.91 + ++*+ ++ Angle PSI PHE 21 106.00 132.00 11 9.54 31.04 ++ *++++++ ++ Angle PHI ARG+ 22 225.00 267.00 9 8.14 22.55 + + *+ + + +++ Angle PSI ARG+ 22 107.00 141.00 8 4.95 19.70 +++ + + + * + Angle PHI THR 24 276.00 298.00 10 6.48 22.03 +* ++ + + ++ ++ Angle PSI THR 24 313.00 345.00 12 7.81 36.15 *+++ ++++++++ Angle PHI ASP- 25 248.00 276.00 11 7.45 31.22 * ++ ++ ++ +++ + Angle PSI ASP- 25 359.00 25.00 6 4.02 14.33 + ++ + *+ Angle PHI ASP- 28 210.00 256.00 7 4.98 21.59 ++ *+++ + Angle PHI ILE 29 214.00 268.00 7 5.31 22.64 *+ + + + + + Angle PSI ILE 29 109.00 149.00 8 5.44 28.42 ++ + + *+ + + Angle PSI PRO 31 128.00 150.00 14 8.94 25.82 +++++++ * ++ +++ + Angle PSI LYS+ 32 137.00 157.00 7 5.38 27.43 + + ++ +*+ Angle PHI ALA 33 246.00 278.00 10 5.50 21.83 + +++* ++ +++ Angle PHI SER 41 281.00 301.00 8 4.31 22.79 ++ + + ++* + Angle PSI SER 41 309.00 329.00 8 4.71 16.67 + +++ + + +* Angle PSI ALA 42 314.00 334.00 9 6.61 22.30 + + +++ ++* + Angle PHI LEU 43 283.00 303.00 6 3.17 16.49 + + + + + * Angle PSI LEU 43 314.00 338.00 9 6.92 30.74 + +* + +++ + + Angle PHI LYS+ 44 263.00 301.00 11 6.58 20.52 ++ ++ *+ +++++ Angle PSI LYS+ 44 314.00 10.00 9 5.34 29.49 ++ +* ++ + + + Angle PHI GLU- 45 283.00 303.00 12 7.62 19.92 +++ + ++ ++ ++ *+ Angle PSI GLU- 45 311.00 337.00 13 10.05 32.74 +*++++++ + + +++ Angle PHI THR 46 286.00 306.00 11 8.50 26.04 ++*++ + + ++ + + Angle PSI THR 46 307.00 333.00 13 7.54 21.89 ++++ *+ +++++ + + Angle PHI VAL 47 286.00 306.00 14 10.62 29.28 ++++ + +++* + ++ ++ Angle PSI VAL 47 304.00 324.00 15 10.76 28.10 +++ +++++ +++*+ ++ Angle PHI ILE 48 291.00 311.00 12 7.29 20.99 ++ + ++*+ + +++ + Angle PSI ILE 48 308.00 328.00 7 4.61 17.22 * + + + + ++ Angle PSI TRP 51 110.00 138.00 11 7.36 19.54 + + +++ + +* +++ Angle PHI ARG+ 53 285.00 305.00 8 5.04 20.98 +*+ + + + + + Angle PSI ARG+ 53 314.00 334.00 20 16.13 45.55 +++++++*++++++++++++ Angle PHI GLU- 54 256.00 286.00 16 12.39 25.94 +++ ++* ++++++ ++++ Angle PSI GLU- 54 331.00 13.00 7 5.03 18.35 + + *+ ++ + Angle PHI THR 61 232.00 276.00 10 7.64 33.49 ++ * + +++ +++ Angle PSI THR 61 147.00 175.00 7 5.37 28.47 + + + + + + * Angle PHI VAL 62 289.00 309.00 9 5.80 14.02 + +* + + ++ + + Angle PSI VAL 65 92.00 130.00 19 20.74 49.98 ++ +*+++++++++++++++ Angle PHI LYS+ 66 235.00 281.00 14 10.27 28.52 + +* +++++ +++++ + Angle PSI LYS+ 66 118.00 152.00 12 10.43 28.60 +++++ ++++ +*+ Angle PHI LEU 67 223.00 259.00 16 10.76 23.22 +++ + * ++++++++++ + Angle PSI LEU 67 135.00 155.00 13 10.44 29.80 ++++++ + +*++ ++ Angle PHI ILE 68 227.00 253.00 15 10.03 23.50 + +*++++++ + ++++ + Angle PSI SER 69 110.00 134.00 19 17.17 26.13 +++++++++++++++ ++*+ Angle PHI LYS+ 72 235.00 261.00 10 7.79 29.45 ++ + +++ + +*+ Angle PSI LYS+ 72 116.00 150.00 13 12.01 39.38 +++*+ + +++ ++ ++ Angle PHI VAL 73 244.00 278.00 11 11.09 39.60 +++*++ +++ ++ Angle PSI VAL 73 107.00 137.00 8 5.45 23.85 ++ + + + + * + Angle PHI ASN 76 276.00 300.00 6 4.07 19.45 + + +* + + Angle PHI THR 79 222.00 272.00 14 5.99 11.47 +++ ++ + + ++++ +*+ Angle PSI THR 79 148.00 174.00 18 14.49 34.15 +++ ++++ *++++++++++ Angle PSI ARG+ 84 118.00 162.00 10 4.20 10.70 ++ *+ ++ + + + + Angle PHI LEU 90 254.00 298.00 13 8.74 35.67 ++ ++++*+ + ++ ++ Angle PSI LEU 90 119.00 151.00 19 18.87 33.78 ++++++++++++++*+++ + Angle PHI GLY 92 77.00 97.00 6 5.32 28.86 ++ + * + + Angle PSI GLY 92 349.00 11.00 8 5.00 18.36 + + *++ + + + Angle PHI ALA 93 251.00 297.00 13 9.27 21.92 ++++*+ + + +++ ++ Angle PSI ALA 93 109.00 151.00 14 13.31 39.61 *++++ + +++ + ++++ Angle PHI VAL 94 245.00 279.00 12 9.35 31.78 * +++++++ ++ + + Angle PSI VAL 94 119.00 147.00 11 11.26 31.78 + + * ++++ ++++ Angle PHI THR 95 219.00 273.00 9 7.06 29.19 * + ++ + +++ + Angle PSI THR 95 113.00 139.00 8 6.18 27.04 +*+ + +++ + Angle PHI THR 96 246.00 294.00 11 9.88 28.16 + + +++ *+ + +++ Angle PSI THR 96 116.00 146.00 19 20.42 38.04 ++++++++++ *++++++++ Angle PHI MET 97 248.00 292.00 19 22.26 50.80 ++++++*++++ ++++++++ Angle PSI MET 97 120.00 166.00 14 19.91 42.31 +++++++ *+++ + ++ Angle PHI HIS+ 98 248.00 288.00 16 13.34 28.69 ++++++* ++++++ +++ Angle PSI HIS+ 98 121.00 149.00 20 33.64 58.01 +++++++++++*++++++++ Angle PHI VAL 99 242.00 268.00 20 31.74 43.44 +++++++++++*++++++++ Angle PSI VAL 99 121.00 143.00 18 25.35 55.17 ++++++++ ++ +*++++++ Angle PHI ILE 100 227.00 273.00 15 19.70 52.89 ++++++++ + ++*+ + + Angle PSI ILE 100 113.00 143.00 14 14.48 43.43 ++ + +++++++*+ ++ Angle PHI ILE 101 252.00 274.00 15 16.18 45.75 + ++++ + ++ ++*++++ Angle PSI ILE 101 107.00 131.00 6 4.42 17.70 + + *+ ++ Angle PHI GLN 102 231.00 287.00 9 7.15 31.21 +++ + ++ +* + Angle PSI GLN 102 122.00 152.00 13 7.53 22.63 + +++ + + +++*+++ Angle PHI VAL 105 255.00 287.00 9 6.01 25.16 ++++* ++ + + Angle PSI VAL 105 109.00 151.00 9 6.39 25.98 +++*+++ ++ 9 violated distance constraints. 84 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 7.40 +/- 1.21 A (5.76..9.70 A) Average heavy atom RMSD to mean : 7.98 +/- 1.21 A (6.28..10.34 A)