Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 61.86 2 56.1 1.30 51 42.3 0.55 47 767.8 46.56 2 67.55 9 60.5 1.50 40 43.9 0.71 55 821.4 44.31 3 67.87 12 63.3 1.70 54 44.6 0.56 38 637.1 33.28 4 68.24 7 55.3 1.31 39 41.2 0.48 48 862.4 52.84 5 70.60 11 68.9 1.53 49 44.9 0.66 45 691.8 35.26 6 70.91 9 59.4 1.11 57 47.2 0.76 45 736.3 37.05 7 71.95 9 60.7 1.60 63 50.1 0.59 47 713.5 42.24 8 72.27 11 66.3 1.43 66 54.2 0.61 46 648.6 32.43 9 73.68 9 63.5 2.43 58 50.7 0.53 52 737.2 31.76 10 74.15 10 63.5 1.65 55 47.6 0.58 57 776.4 43.20 11 75.19 12 66.8 1.37 54 48.9 0.76 40 625.4 38.43 12 76.21 19 68.8 1.44 52 44.2 0.56 49 778.0 28.28 13 77.32 8 60.3 1.58 67 52.7 0.55 56 870.0 46.48 14 77.46 14 66.7 2.01 52 46.1 0.55 50 731.1 41.31 15 77.78 7 65.6 1.69 62 48.8 0.57 40 720.7 48.67 16 79.21 12 70.2 2.15 55 47.5 0.41 45 698.8 36.34 17 79.77 10 60.9 1.43 78 55.6 0.59 52 846.0 36.71 18 80.42 13 58.5 1.63 70 54.4 0.60 48 814.2 49.86 19 80.42 9 60.1 1.93 65 49.9 0.65 47 863.7 40.66 20 81.43 16 62.3 1.77 61 51.3 0.54 58 877.8 43.08 Ave 74.21 10 62.9 1.63 57 48.3 0.59 48 760.9 40.44 +/- 5.14 3 4.1 0.31 9 4.0 0.08 5 78.0 6.44 Min 61.86 2 55.3 1.11 39 41.2 0.41 38 625.4 28.28 Max 81.43 19 70.2 2.43 78 55.6 0.76 58 877.8 52.84 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 5.50 9 0.85 1.50 * + + + + ++ ++ # peak 1245 # SUP 2.71 HA ALA 70 - HA ALA 91 # SUP 0.02 HA ALA 91 - HA VAL 105 # SUP 0.02 Upper HA LYS+ 44 - HN LYS+ 66 3.78 9 0.80 1.20 + ++ ++++ * + # peak 23 # SUP 1.01 HA GLU- 64 - HN LYS+ 66 # SUP 0.24 HN LYS+ 66 - HA VAL 73 # SUP 0.71 HN LYS+ 66 - HA ASN 89 # SUP 0.02 HN LYS+ 66 - HA MET 126 # SUP 0.02 HN LYS+ 66 - HA ASP- 82 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.19 8 0.86 1.60 + * +++ + ++ # peak 71 # SUP 1.57 HA ALA 33 - HN MET 97 # SUP 0.02 Upper HN VAL 99 - HG2 GLN 102 4.07 6 0.75 2.43 + * + + ++ # peak 536 # SUP 1.30 HB3 GLU- 75 - HN VAL 99 # SUP 0.63 HN VAL 99 - HG3 GLN 102 # SUP 1.09 HA1 GLY 58 - HN VAL 99 # SUP 0.82 HB2 ASP- 82 - HN VAL 99 # SUP 0.16 HB2 ASP- 28 - HN VAL 99 # SUP 0.18 HN VAL 99 - HG2 PRO 104 # SUP 0.02 HN VAL 99 - HB3 PRO 104 # SUP 0.02 HB3 LYS+ 78 - HN VAL 99 # SUP 0.02 Upper HA SER 77 - HN VAL 80 4.01 7 0.75 1.77 ++++ ++ * # peak 660 # SUP 0.95 HA ASN 76 - HN VAL 80 # SUP 0.79 HA VAL 73 - HN VAL 80 # SUP 0.34 HN VAL 80 - HA ASN 89 # SUP 0.63 HN VAL 80 - HA CYS 123 # SUP 0.02 HB THR 46 - HN VAL 80 # SUP 0.02 Upper HN SER 27 - HA ILE 48 4.80 6 0.61 1.69 ++ + * ++ # peak 816 # SUP 2.09 HN SER 27 - HA ASN 89 # SUP 1.61 HN SER 27 - HA1 GLY 30 # SUP 0.19 HN SER 27 - HB3 SER 69 # SUP 0.02 Upper HA ASN 89 - HN GLY 92 3.62 6 0.69 2.15 ++ +++ * # peak 1017 # SUP 2.93 HA VAL 73 - HN GLY 92 # SUP 1.40 HA GLU- 18 - HN GLY 92 # SUP 0.44 Upper HA ASN 89 - HN GLY 92 5.48 6 0.50 1.64 + ++ + *+ # peak 1023 # SUP 2.93 HN GLY 92 - HA PRO 116 # SUP 0.02 HN GLY 92 - HA ASP- 115 # SUP 0.02 HN GLY 92 - HA LYS+ 113 # SUP 0.02 Upper HN THR 46 - HA ILE 48 5.03 18 1.18 1.93 ++++ +++++++ +++++*+ # peak 1171 # SUP 1.37 HN THR 46 - HD2 PRO 52 # SUP 0.02 HN THR 46 - HA ASN 89 # SUP 0.02 Angle PHI ILE 19 239.00 273.00 9 5.18 25.78 + ++ ++* + + + Angle PSI ILE 19 124.00 144.00 7 6.45 29.39 +++ + + + * Angle PHI LYS+ 20 204.00 242.00 10 8.24 23.87 +*++ + ++ + + + Angle PSI LYS+ 20 128.00 162.00 9 7.02 43.89 * ++++ + ++ + Angle PHI PHE 21 237.00 261.00 13 10.44 46.56 *++ +++++ + + + ++ Angle PSI PHE 21 106.00 132.00 12 7.49 25.51 ++ + +++++ + * ++ Angle PHI ARG+ 22 225.00 267.00 10 7.96 29.62 ++ ++++ + + * + Angle PSI ARG+ 22 107.00 141.00 7 4.39 11.94 ++ + + * + + Angle PHI ASP- 28 210.00 256.00 8 5.86 20.03 ++ +++ *+ + Angle PSI ASP- 28 127.00 157.00 6 4.51 17.77 + + + *+ + Angle PHI ILE 29 214.00 268.00 8 4.89 22.91 + + + ++*+ + Angle PSI ILE 29 109.00 149.00 10 4.18 15.26 ++* + + + ++ ++ Angle PSI PRO 31 128.00 150.00 10 9.10 49.86 ++ + +++++*+ Angle PHI LYS+ 32 205.00 253.00 8 5.36 19.28 ++ + + + +*+ Angle PSI LYS+ 32 137.00 157.00 9 5.39 22.25 + +++++ + * + Angle PHI ALA 33 246.00 278.00 7 4.76 15.53 + + ++ + * + Angle PSI ALA 33 120.00 148.00 8 5.80 19.13 +++ + ++ + * Angle PHI SER 41 281.00 301.00 13 6.95 22.91 + ++++ +* +++ + + + Angle PSI SER 41 309.00 329.00 9 5.31 19.41 + + * +++ + + + Angle PHI ALA 42 282.00 302.00 7 4.18 13.31 ++ + + +* + Angle PSI ALA 42 314.00 334.00 8 5.61 16.38 + *++ + + ++ Angle PHI LEU 43 283.00 303.00 10 5.98 16.51 + +*++ + +++ + Angle PSI LEU 43 314.00 338.00 12 8.03 20.70 +* ++ + + + + ++++ Angle PHI LYS+ 44 263.00 301.00 7 5.15 18.76 + *+ + ++ + Angle PSI LYS+ 44 314.00 10.00 7 6.14 23.81 + ++* + + + Angle PHI GLU- 45 283.00 303.00 8 6.01 30.45 ++* + + ++ + Angle PSI GLU- 45 311.00 337.00 15 12.08 30.62 ++++*+++++ +++++ Angle PHI THR 46 286.00 306.00 13 14.30 46.48 ++++ ++ ++ *+ + ++ Angle PSI THR 46 307.00 333.00 7 4.34 22.72 + + + *+ + + Angle PHI VAL 47 286.00 306.00 8 6.88 32.65 + ++ * + + ++ Angle PSI VAL 47 304.00 324.00 9 8.14 29.94 * + ++++++ + Angle PHI ILE 48 291.00 311.00 8 5.14 23.14 + * ++ ++ ++ Angle PSI ILE 48 308.00 328.00 8 5.29 23.98 * + + + + + + + Angle PSI TRP 51 110.00 138.00 10 7.40 27.91 + + ++++ * + + + Angle PHI ARG+ 53 285.00 305.00 6 4.47 18.20 * + + + ++ Angle PSI ARG+ 53 314.00 334.00 17 13.89 40.66 ++++++++++ ++++ +*+ Angle PHI GLU- 54 256.00 286.00 15 9.31 17.19 ++++++++ + +++ +*+ Angle PHI THR 61 232.00 276.00 11 5.93 14.99 ++++ +++* + + + Angle PSI THR 61 147.00 175.00 7 4.42 19.14 +++ + * ++ Angle PHI VAL 62 289.00 309.00 11 5.33 17.61 +++ ++ *++ + ++ Angle PHI VAL 65 225.00 259.00 10 4.57 9.09 + ++ ++ *++++ Angle PSI VAL 65 92.00 130.00 16 12.09 26.22 +++*+++ ++ ++ +++++ Angle PHI LYS+ 66 235.00 281.00 9 5.75 20.70 + * + ++ +++ + Angle PHI LEU 67 223.00 259.00 7 4.68 21.93 ++ + ++ +* Angle PSI LEU 67 135.00 155.00 12 9.96 26.07 + + + ++ +++++ +* Angle PHI ILE 68 227.00 253.00 13 10.90 31.76 +++++ *++++ + + + Angle PHI SER 69 218.00 274.00 8 4.81 16.28 + + +++ +*+ Angle PSI SER 69 110.00 134.00 8 4.33 11.23 +* ++ ++ + + Angle PSI LYS+ 72 116.00 150.00 9 4.78 26.33 + + + +*+++ + Angle PHI VAL 73 244.00 278.00 13 7.61 18.89 +++ *+++++++ ++ Angle PSI VAL 73 107.00 137.00 7 5.16 23.75 + + + ++ +* Angle PHI THR 79 222.00 272.00 10 5.27 11.86 + ++ + +++* ++ Angle PSI THR 79 148.00 174.00 17 12.99 33.28 ++*++ +++++++ ++ +++ Angle PHI SER 85 256.00 276.00 6 3.83 20.20 ++ ++ + * Angle PSI SER 85 113.00 153.00 10 7.10 25.80 + + ++ +++++* Angle PHI LEU 90 254.00 298.00 9 7.07 29.79 + + + ++* + + + Angle PSI LEU 90 119.00 151.00 14 9.26 25.32 ++ + ++++ + * +++++ Angle PHI GLY 92 77.00 97.00 8 6.86 38.43 + + +* + + ++ Angle PSI GLY 92 349.00 11.00 16 11.06 28.54 ++ +++++++ +*+++ ++ Angle PHI ALA 93 251.00 297.00 11 11.01 30.37 + ++* +++++++ Angle PSI ALA 93 109.00 151.00 16 18.61 43.20 ++ +++*++++++++++ Angle PHI VAL 94 245.00 279.00 10 9.34 27.71 +++ + ++ ++ + * Angle PSI VAL 94 119.00 147.00 16 17.55 45.90 ++ + + +++++++*++ ++ Angle PHI THR 95 219.00 273.00 16 10.62 28.37 + +++ ++ *+++++++++ Angle PSI THR 95 113.00 139.00 15 15.54 44.31 *++ ++ ++ ++++++ ++ Angle PHI THR 96 246.00 294.00 17 17.36 52.84 ++*++++++ ++++++ ++ Angle PSI THR 96 116.00 146.00 15 18.51 46.88 + +++++ +++ + +++* + Angle PHI MET 97 248.00 292.00 17 21.64 48.67 +++ ++ ++++ ++*+++++ Angle PSI MET 97 120.00 166.00 14 13.66 42.24 +++ * ++ ++++++++ Angle PHI HIS+ 98 248.00 288.00 11 7.94 32.72 *+++ + + ++ + ++ Angle PSI HIS+ 98 121.00 149.00 18 20.15 37.87 ++++++++++++ +* ++++ Angle PHI VAL 99 242.00 268.00 16 15.96 32.23 ++++++ + +++ ++ +++* Angle PSI VAL 99 121.00 143.00 13 10.30 26.34 ++ + ++ ++*++ +++ Angle PHI ILE 100 227.00 273.00 12 9.04 31.40 + + ++ +++++ ++* Angle PSI ILE 100 113.00 143.00 14 13.72 32.90 + +++++++ ++ +++ * Angle PHI ILE 101 252.00 274.00 12 12.44 31.53 + *+++++ + ++++ Angle PSI ILE 101 107.00 131.00 10 8.52 33.64 + ++ +++ +*+ + Angle PHI GLN 102 231.00 287.00 12 9.06 27.56 + + + + + +*+++++ Angle PSI GLN 102 122.00 152.00 10 8.93 36.71 + + +++++ +* + Angle PHI VAL 105 255.00 287.00 6 4.29 13.93 + * + + ++ 9 violated distance constraints. 80 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.05 +/- 0.92 A (5.86..10.04 A) Average heavy atom RMSD to mean : 7.66 +/- 0.86 A (6.44..10.30 A)