Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 57.88 6 51.3 1.38 47 44.4 0.43 49 645.6 40.15 2 60.04 8 50.6 1.60 40 41.6 0.51 50 718.5 41.67 3 60.76 7 56.2 1.78 34 36.4 0.55 42 670.2 33.68 4 61.76 9 50.6 1.34 37 36.6 0.51 45 745.9 41.71 5 62.71 5 51.1 1.79 48 40.1 0.51 48 766.6 41.76 6 63.34 10 56.1 1.72 43 39.0 0.53 44 707.2 42.49 7 65.05 4 51.9 1.36 54 43.1 0.51 47 808.6 37.47 8 65.80 12 54.7 1.45 45 40.1 0.66 49 727.9 42.35 9 66.79 6 53.8 1.90 43 42.4 0.68 50 767.3 49.97 10 67.89 4 57.2 1.29 54 50.2 0.67 50 775.2 39.63 11 68.52 9 57.8 1.72 44 41.4 0.55 47 750.8 43.56 12 68.57 5 58.5 1.65 52 42.4 0.77 46 724.3 45.51 13 68.95 5 52.8 1.66 62 49.5 0.56 52 834.7 39.44 14 69.97 10 57.9 1.22 63 49.7 0.58 51 748.6 37.77 15 70.83 6 60.2 1.47 53 46.8 0.48 60 831.2 40.68 16 70.90 9 57.4 1.21 59 48.0 0.65 46 771.6 46.04 17 72.11 10 58.9 1.48 54 48.7 0.58 49 746.4 45.04 18 72.23 8 55.4 1.36 63 49.6 0.64 51 801.2 47.86 19 72.61 11 54.3 1.52 61 47.8 0.50 59 829.3 40.93 20 72.91 5 51.7 1.78 55 47.5 0.61 50 821.9 67.95 Ave 66.98 7 54.9 1.53 51 44.3 0.57 49 759.7 43.28 +/- 4.49 2 3.0 0.20 9 4.4 0.08 4 51.2 6.73 Min 57.88 4 50.6 1.21 34 36.4 0.43 42 645.6 33.68 Max 72.91 12 60.2 1.90 63 50.2 0.77 60 834.7 67.95 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 HN MET 97 - HA HIS+ 98 4.20 7 0.87 1.66 + ++ + * + + # peak 71 # SUP 1.74 HA ALA 33 - HN MET 97 # SUP 0.60 HN MET 97 - HA GLN 102 # SUP 0.02 Upper HN VAL 73 - HB2 GLU- 75 3.66 6 0.67 1.65 + + + * + + # peak 218 # SUP 0.72 HG3 PRO 31 - HN VAL 73 # SUP 0.63 HN VAL 73 - HG3 PRO 104 # SUP 0.62 HB ILE 29 - HN VAL 73 # SUP 0.15 HB3 LYS+ 55 - HN VAL 73 # SUP 0.02 HB VAL 13 - HN VAL 73 # SUP 0.02 Upper QB ALA 91 - HN VAL 94 4.15 8 0.74 1.72 +++ + * +++ # peak 506 # SUP 0.95 HG13 ILE 19 - HN VAL 94 # SUP 0.69 HB2 LYS+ 20 - HN VAL 94 # SUP 0.96 HG LEU 74 - HN VAL 94 # SUP 1.41 HB3 LYS+ 20 - HN VAL 94 # SUP 0.57 HG3 LYS+ 20 - HN VAL 94 # SUP 0.49 HD3 LYS+ 20 - HN VAL 94 # SUP 0.49 QG2 THR 39 - HN VAL 94 # SUP 0.02 Angle PSI LEU 17 116.00 146.00 8 4.96 17.91 + ++ +* ++ + Angle PHI ILE 19 239.00 273.00 7 3.83 13.70 +++++ * + Angle PSI ILE 19 124.00 144.00 10 5.43 16.16 + + + + * ++++ + Angle PSI LYS+ 20 128.00 162.00 12 5.99 18.06 + +*++ ++ ++ +++ Angle PHI PHE 21 237.00 261.00 9 6.65 18.03 * ++++ + ++ + Angle PSI PHE 21 106.00 132.00 11 7.30 26.72 +++ ++ + + + ++* Angle PHI ARG+ 22 225.00 267.00 7 5.95 29.13 ++ ++ + + * Angle PSI ARG+ 22 107.00 141.00 10 4.58 19.15 ++ + +* ++ ++ + Angle PSI ILE 29 109.00 149.00 6 3.75 14.53 ++ + + +* Angle PSI PRO 31 128.00 150.00 8 6.82 19.66 + * + +++++ Angle PHI LYS+ 32 205.00 253.00 11 6.31 23.21 + + ++ +* ++ +++ Angle PSI LYS+ 32 137.00 157.00 7 5.16 24.76 + + + +* + + Angle PHI ALA 33 246.00 278.00 9 6.07 23.09 + ++ + +*+ + + Angle PSI ALA 33 120.00 148.00 6 4.31 37.77 + ++ + *+ Angle PHI VAL 40 282.00 302.00 6 2.55 9.12 + + +*+ + Angle PHI SER 41 281.00 301.00 12 7.84 27.93 +++ + ++ * + +++ + Angle PSI SER 41 309.00 329.00 7 3.66 14.73 + + + + ++* Angle PHI ALA 42 282.00 302.00 7 3.86 12.99 + + + ++ + * Angle PSI ALA 42 314.00 334.00 9 5.54 18.42 + + ++* +++ + Angle PHI LEU 43 283.00 303.00 7 5.00 17.05 + + ++ +* + Angle PSI LEU 43 314.00 338.00 10 6.88 33.95 + + *+++ + +++ Angle PHI LYS+ 44 263.00 301.00 10 7.25 23.46 ++ + ++ +++ + * Angle PSI LYS+ 44 314.00 10.00 8 6.34 29.12 ++*+ + ++ + Angle PHI GLU- 45 283.00 303.00 14 11.39 34.40 ++++ ++ +++++ * + + Angle PSI GLU- 45 311.00 337.00 10 8.78 41.67 * + ++++++ ++ Angle PHI THR 46 286.00 306.00 12 9.13 29.88 +*++ + + + + ++ ++ Angle PSI THR 46 307.00 333.00 11 11.56 42.35 + +++*++ + + ++ Angle PHI VAL 47 286.00 306.00 13 11.00 40.68 ++ + +++ ++ + * + ++ Angle PSI VAL 47 304.00 324.00 13 9.63 29.65 ++++ *++ ++ + +++ Angle PHI ILE 48 291.00 311.00 13 6.48 18.33 ++ ++*++++ + + ++ Angle PSI ILE 48 308.00 328.00 9 4.91 19.02 ++ + + ++* + + Angle PSI TRP 51 110.00 138.00 11 7.69 45.04 + ++ ++ +++ + * + Angle PHI ARG+ 53 285.00 305.00 16 10.70 21.41 +++*+ +++++ +++ +++ Angle PSI ARG+ 53 314.00 334.00 18 15.34 30.81 +++++++++++ + ++*+++ Angle PHI GLU- 54 256.00 286.00 17 12.81 34.40 ++ +++++ ++++++++*+ Angle PSI GLU- 54 331.00 13.00 6 3.45 17.59 + + + * ++ Angle PHI THR 61 232.00 276.00 15 7.72 19.20 ++++ + +++++ + +*++ Angle PHI VAL 62 289.00 309.00 6 3.62 17.42 ++ + + * + Angle PSI VAL 65 92.00 130.00 9 5.73 19.51 + + *+ ++ + + + Angle PHI LYS+ 66 235.00 281.00 12 7.16 17.20 + + +* + + ++ + +++ Angle PHI LEU 67 223.00 259.00 8 5.75 18.33 + *+ ++ + ++ Angle PSI LEU 67 135.00 155.00 14 7.91 22.57 ++++ ++ ++*++ +++ Angle PHI ILE 68 227.00 253.00 12 9.13 22.49 + ++++ *+++ + ++ Angle PSI ILE 68 110.00 146.00 11 7.58 24.76 + ++ ++++ ++ +* Angle PHI SER 69 218.00 274.00 6 4.16 19.88 + + * + + + Angle PSI SER 69 110.00 134.00 18 12.55 20.76 +++++++ +++++*+ ++++ Angle PHI LYS+ 72 235.00 261.00 9 5.60 20.88 +*+ + ++ + ++ Angle PSI LYS+ 72 116.00 150.00 10 7.55 29.86 ++ ++ *+ + + ++ Angle PHI VAL 73 244.00 278.00 10 8.63 31.16 +++ + +++ *+ + Angle PSI VAL 73 107.00 137.00 8 4.85 15.06 + * ++ ++ + + Angle PHI ASN 76 276.00 300.00 8 4.47 13.16 +++ + * + + + Angle PSI ASN 76 320.00 344.00 7 3.65 20.93 + + + +*++ Angle PHI THR 79 222.00 272.00 7 3.43 12.27 + + *++ + + Angle PSI THR 79 148.00 174.00 10 4.93 13.96 +++++* + ++ + Angle PHI VAL 80 284.00 304.00 6 2.83 9.44 + + + + +* Angle PHI LYS+ 81 287.00 307.00 8 3.66 10.02 + +* ++ + ++ Angle PSI LYS+ 81 309.00 331.00 7 3.39 8.80 ++*+ ++ + Angle PSI ARG+ 84 118.00 162.00 8 4.97 18.31 + + + ++*++ Angle PSI SER 85 113.00 153.00 9 5.65 17.37 + ++ + +++* + Angle PHI LEU 90 254.00 298.00 10 6.16 19.80 +++++ *+ + + + Angle PSI LEU 90 119.00 151.00 13 7.81 18.00 + +++*+++ + ++ ++ Angle PHI GLY 92 77.00 97.00 11 4.76 8.78 ++ +*++++ + + + Angle PSI GLY 92 349.00 11.00 8 4.50 25.80 ++ + * ++ + + Angle PHI ALA 93 251.00 297.00 8 7.34 24.43 + + + ++ * ++ Angle PSI ALA 93 109.00 151.00 11 10.15 25.56 +++ + + + ++*++ Angle PHI VAL 94 245.00 279.00 8 5.97 31.21 + *+ + +++ + Angle PSI VAL 94 119.00 147.00 11 8.79 35.13 +++ + + + * + +++ Angle PHI THR 95 219.00 273.00 9 6.66 22.12 +* ++ + + +++ Angle PSI THR 95 113.00 139.00 15 12.18 37.06 ++ +++++++++ + + *+ Angle PHI THR 96 246.00 294.00 13 11.00 35.52 ++ + ++*+++++ ++ Angle PSI THR 96 116.00 146.00 20 24.23 41.76 ++++*+++++++++++++++ Angle PHI MET 97 248.00 292.00 18 21.42 39.08 ++++*+++++++++++ + + Angle PSI MET 97 120.00 166.00 16 16.86 37.47 + ++*++++++++ ++++ Angle PHI HIS+ 98 248.00 288.00 11 8.76 25.15 + +++++ +*+ ++ Angle PSI HIS+ 98 121.00 149.00 19 31.57 43.56 ++++++++++*++++++++ Angle PHI VAL 99 242.00 268.00 19 28.39 49.97 ++++++++*++++++++ ++ Angle PSI VAL 99 121.00 143.00 16 16.39 37.48 + ++ +++++ +++*++++ Angle PHI ILE 100 227.00 273.00 14 14.47 46.04 + + +++++ +++* +++ Angle PSI ILE 100 113.00 143.00 18 23.84 67.95 +++++++++ ++++ ++++* Angle PHI ILE 101 252.00 274.00 14 16.48 38.72 ++++++ ++ * +++ ++ Angle PSI ILE 101 107.00 131.00 13 7.68 22.48 + ++++++ +* + + ++ Angle PHI GLN 102 231.00 287.00 10 4.36 10.73 + + ++++ + + +* Angle PSI GLN 102 122.00 152.00 11 7.14 19.92 ++ ++++ * ++ ++ 3 violated distance constraints. 83 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.26 +/- 1.42 A (4.93..11.26 A) Average heavy atom RMSD to mean : 7.93 +/- 1.38 A (5.64..11.53 A)