Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 58.91 9 57.5 1.20 48 40.7 0.65 49 643.8 29.10 2 64.00 7 57.1 1.25 57 43.1 0.62 54 743.1 30.70 3 64.05 9 66.7 1.45 50 41.7 0.55 40 599.5 29.13 4 66.04 9 63.0 1.27 51 46.0 0.52 56 753.8 29.32 5 66.59 8 56.6 1.90 43 41.2 0.58 47 742.3 42.72 6 67.04 9 60.4 1.50 42 42.7 0.66 51 767.5 30.79 7 68.82 7 60.2 1.51 42 38.8 0.64 41 724.3 52.39 8 71.25 10 61.9 1.72 38 38.2 0.63 46 760.1 36.70 9 72.12 9 62.1 1.65 60 46.4 0.75 52 739.6 37.31 10 72.51 8 65.0 1.12 56 47.0 0.53 52 826.2 38.94 11 73.24 11 64.5 2.04 50 44.9 0.63 43 704.8 35.42 12 73.47 8 62.8 1.69 67 47.3 0.54 38 683.7 39.87 13 75.07 12 59.3 1.61 57 46.9 0.59 56 852.4 36.39 14 75.23 10 64.9 1.72 51 46.0 0.58 53 828.6 35.78 15 76.41 13 67.1 1.60 56 48.0 0.65 50 736.9 39.17 16 76.70 15 69.6 1.41 52 44.6 0.62 56 772.9 46.21 17 77.86 12 65.5 1.49 67 49.0 0.55 48 781.8 44.80 18 78.81 9 64.8 1.56 66 50.7 0.62 45 709.8 48.16 19 79.10 18 76.4 1.32 56 48.5 0.61 49 642.0 32.74 20 79.42 11 69.2 1.29 56 46.0 0.46 50 895.1 41.14 Ave 71.83 10 63.7 1.51 53 44.9 0.60 49 745.4 37.84 +/- 5.70 3 4.7 0.23 8 3.4 0.06 5 70.6 6.50 Min 58.91 7 56.6 1.12 38 38.2 0.46 38 599.5 29.10 Max 79.42 18 76.4 2.04 67 50.7 0.75 56 895.1 52.39 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 ARG+ 53 - HB3 GLU- 54 4.48 8 0.72 1.09 + *+ + + ++ + # peak 938 # SUP 2.31 HA ARG+ 53 - HD3 LYS+ 63 # SUP 0.02 HA ARG+ 53 - HB3 GLU- 56 # SUP 0.02 HB2 GLU- 10 - HA ARG+ 53 # SUP 0.02 Upper HA ASN 89 - HA ALA 91 5.34 15 1.05 1.51 + +++ * + +++++++++ # peak 1245 # SUP 2.80 HA ALA 70 - HA ALA 91 # SUP 0.02 HA LYS+ 44 - HA ALA 91 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.16 8 0.85 1.72 ++ + ++ +* + # peak 71 # SUP 1.75 HN MET 97 - HA GLN 102 # SUP 0.02 HA ALA 33 - HN MET 97 # SUP 0.02 Upper HG3 PRO 31 - HN VAL 73 3.63 7 0.75 2.04 + + +*+ + + # peak 218 # SUP 0.52 HN VAL 73 - HB2 GLU- 75 # SUP 0.71 HN VAL 73 - HG3 PRO 104 # SUP 0.64 HB ILE 29 - HN VAL 73 # SUP 0.13 HB VAL 13 - HN VAL 73 # SUP 0.02 HB3 LYS+ 55 - HN VAL 73 # SUP 0.02 Upper HA ASN 89 - HN ALA 93 3.96 7 0.66 1.56 +++ +* + + # peak 291 # SUP 2.43 HA LEU 90 - HN ALA 93 # SUP 1.71 HN ALA 93 - HA PRO 104 # SUP 0.78 HA VAL 73 - HN ALA 93 # SUP 0.87 Upper QB ALA 91 - HN VAL 94 4.11 8 0.79 1.56 + + + ++ ++ * # peak 506 # SUP 1.08 HG LEU 74 - HN VAL 94 # SUP 1.49 HG13 ILE 19 - HN VAL 94 # SUP 0.59 HB3 LYS+ 20 - HN VAL 94 # SUP 0.48 HB2 LYS+ 20 - HN VAL 94 # SUP 0.34 HD3 LYS+ 20 - HN VAL 94 # SUP 0.34 HG3 LYS+ 20 - HN VAL 94 # SUP 0.34 HG2 LYS+ 78 - HN VAL 94 # SUP 0.02 QG2 THR 39 - HN VAL 94 # SUP 0.02 Upper HA ASN 76 - HN VAL 80 3.98 8 0.71 1.65 ++++ * +++ # peak 660 # SUP 1.18 HA SER 77 - HN VAL 80 # SUP 1.13 HN VAL 80 - HA ASN 89 # SUP 0.57 HA VAL 73 - HN VAL 80 # SUP 0.34 HB THR 46 - HN VAL 80 # SUP 0.02 Angle PHI LEU 17 229.00 273.00 7 4.31 19.49 * + ++++ + Angle PSI LEU 17 116.00 146.00 12 7.80 19.66 ++*+ ++++++ ++ Angle PHI ILE 19 239.00 273.00 11 6.21 23.62 + ++ ++ +*+ +++ Angle PSI ILE 19 124.00 144.00 10 7.55 27.72 + ++ +* + + ++ + Angle PHI LYS+ 20 204.00 242.00 7 4.65 15.00 + ++ ++* + Angle PSI LYS+ 20 128.00 162.00 6 3.84 22.86 + + + * + + Angle PHI PHE 21 237.00 261.00 11 7.65 17.74 ++++ ++++ + +* Angle PSI PHE 21 106.00 132.00 13 10.32 29.33 +++++ +++*+ + + + Angle PHI ARG+ 22 225.00 267.00 9 7.96 31.06 ++ + + + + ++ * Angle PSI ARG+ 22 107.00 141.00 6 2.69 10.95 ++ + * + + Angle PSI ILE 29 109.00 149.00 8 4.41 16.08 ++ * + +++ + Angle PSI PRO 31 128.00 150.00 12 8.74 30.79 ++ ++*++ +++ + + Angle PSI LYS+ 32 137.00 157.00 10 5.78 21.13 +++ ++ ++ *+ + Angle PHI ALA 33 246.00 278.00 9 5.48 22.28 + ++ + *+ +++ Angle PSI PHE 34 116.00 164.00 9 3.59 7.68 ++ + ++ ++ +* Angle PHI SER 41 281.00 301.00 8 4.86 15.65 * + + + ++ + + Angle PSI SER 41 309.00 329.00 9 4.70 13.88 ++ +* + + + ++ Angle PHI ALA 42 282.00 302.00 6 3.51 12.49 * + ++ ++ Angle PSI ALA 42 314.00 334.00 6 3.57 19.07 + + ++ *+ Angle PHI LEU 43 283.00 303.00 8 4.40 19.38 +++ + + +* + Angle PSI LEU 43 314.00 338.00 6 3.41 14.13 + +* ++ + Angle PSI LYS+ 44 314.00 10.00 12 9.20 35.18 + +++ +* ++++ ++ Angle PHI GLU- 45 283.00 303.00 11 7.40 21.64 + +* ++ ++ +++ + Angle PSI GLU- 45 311.00 337.00 10 8.01 27.06 ++++ + +++ * + Angle PHI THR 46 286.00 306.00 15 10.18 29.11 ++++ +++++ *++++ + Angle PSI THR 46 307.00 333.00 11 7.47 33.91 + ++ ++ +* + +++ Angle PHI VAL 47 286.00 306.00 9 7.31 36.39 ++ ++ ++ + * + Angle PSI VAL 47 304.00 324.00 12 10.61 29.14 +++ +++ ++ +++ * Angle PHI ILE 48 291.00 311.00 10 8.95 25.86 + ++ * + + +++ + Angle PSI ILE 48 308.00 328.00 8 6.02 26.12 ++ * + + + + + Angle PSI TRP 51 110.00 138.00 8 6.09 27.20 + *++ + +++ Angle PHI ARG+ 53 285.00 305.00 15 9.72 24.51 +++ +++ ++ +++ +++* Angle PSI ARG+ 53 314.00 334.00 8 6.75 16.61 + ++ ++ ++ * Angle PHI THR 61 232.00 276.00 8 4.79 14.92 + + ++ +*+ + Angle PSI VAL 65 92.00 130.00 10 8.46 25.16 +++ ++ ++ + +* Angle PHI LYS+ 66 235.00 281.00 12 7.97 24.18 +++++ +++ ++ +* Angle PSI LYS+ 66 118.00 152.00 11 6.64 22.02 + ++++++ * ++ + Angle PHI LEU 67 223.00 259.00 14 7.67 17.91 +++++++* ++++ + + Angle PSI LEU 67 135.00 155.00 14 9.37 21.35 +++ +++++ *++++ + Angle PHI ILE 68 227.00 253.00 11 9.58 39.43 ++ + +++ ++++* Angle PSI ILE 68 110.00 146.00 10 7.46 21.39 +++ ++ ++* ++ Angle PSI SER 69 110.00 134.00 18 15.07 22.57 +++ +++++*+++++++ ++ Angle PHI LYS+ 72 235.00 261.00 7 4.50 16.59 +++ ++ *+ Angle PSI LYS+ 72 116.00 150.00 10 4.90 15.85 + + + +++ ++ *+ Angle PHI VAL 73 244.00 278.00 10 6.86 18.23 + + + + + * ++++ Angle PSI VAL 73 107.00 137.00 8 5.31 22.42 + + +*+ ++ + Angle PHI ASN 76 276.00 300.00 8 4.00 14.03 + +* + + +++ Angle PHI THR 79 222.00 272.00 12 6.05 19.76 + + +++ + +*++++ Angle PSI THR 79 148.00 174.00 14 11.34 30.37 ++ + ++++ ++ ++*+ + Angle PSI VAL 80 313.00 333.00 6 3.91 17.67 * + + + ++ Angle PSI LYS+ 81 309.00 331.00 8 4.92 18.08 + ++ +*+ + + Angle PHI SER 85 256.00 276.00 8 3.77 11.31 + + + + +* + + Angle PSI SER 85 113.00 153.00 8 4.50 17.76 + + ++ +++ * Angle PHI LEU 90 254.00 298.00 11 5.49 19.31 + ++ +*+ ++++ + Angle PSI LEU 90 119.00 151.00 20 19.02 30.58 +++++++*++++++++++++ Angle PHI GLY 92 77.00 97.00 8 5.18 20.50 + ++ ++ +* + Angle PSI GLY 92 349.00 11.00 9 5.18 16.85 + + ++ ++ + +* Angle PHI ALA 93 251.00 297.00 14 12.40 33.01 +++++ ++ ++ +++ +* Angle PSI ALA 93 109.00 151.00 12 8.52 22.49 +++ + + * ++ ++ ++ Angle PHI VAL 94 245.00 279.00 9 6.30 20.49 + + +* + + ++ + Angle PSI VAL 94 119.00 147.00 13 11.29 37.31 ++ + + *++ +++++ + Angle PHI THR 95 219.00 273.00 13 8.44 21.04 *+++ + +++ +++++ Angle PSI THR 95 113.00 139.00 14 11.93 33.21 ++ ++++++ + +* + ++ Angle PHI THR 96 246.00 294.00 17 13.66 34.09 ++ ++++++++ ++ ++++* Angle PSI THR 96 116.00 146.00 20 20.64 40.78 +++++++++++++++*++++ Angle PHI MET 97 248.00 292.00 19 23.78 46.21 ++++ ++++++++++*++++ Angle PSI MET 97 120.00 166.00 17 17.68 44.80 ++++++ ++++ ++++*++ Angle PHI HIS+ 98 248.00 288.00 12 10.69 32.04 +++ ++ +++ ++ *+ Angle PSI HIS+ 98 121.00 149.00 19 25.90 42.72 + ++*+++++++++++++++ Angle PHI VAL 99 242.00 268.00 20 18.57 35.42 ++++++++++*+++++++++ Angle PSI VAL 99 121.00 143.00 17 16.17 48.16 ++++++++ ++ + +++*++ Angle PHI ILE 100 227.00 273.00 12 11.82 40.28 ++++ + + ++ +*++ Angle PSI ILE 100 113.00 143.00 13 15.34 52.39 + ++*+++ + +++ + + Angle PHI ILE 101 252.00 274.00 12 10.88 51.99 ++ +*+ ++ + +++ + Angle PSI ILE 101 107.00 131.00 12 6.94 19.85 +++ +* ++ ++ ++ + Angle PHI GLN 102 231.00 287.00 9 6.46 25.69 ++++ ++* + + Angle PSI GLN 102 122.00 152.00 12 6.73 22.38 + ++++ +++ +* + + Angle PHI VAL 105 255.00 287.00 11 6.79 15.89 + + + + + +++ +*+ Angle PSI VAL 105 109.00 151.00 8 5.59 27.32 * +++ +++ + Angle PSI THR 106 112.00 150.00 6 3.68 17.86 ++ * + + + 7 violated distance constraints. 80 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.90 +/- 1.62 A (4.66..10.60 A) Average heavy atom RMSD to mean : 7.46 +/- 1.59 A (5.25..10.79 A)