Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 83.19 45 71.6 1.82 60 46.8 0.50 56 818.3 35.19 2 85.94 41 70.9 1.68 56 46.1 0.60 47 760.0 34.37 3 88.43 43 79.3 1.82 55 47.5 0.70 44 674.1 32.50 4 94.72 41 72.8 2.49 68 54.1 0.57 60 900.8 42.49 5 95.78 47 83.0 1.79 78 54.9 0.67 51 795.3 36.71 6 98.02 50 82.2 1.86 61 50.9 0.65 50 760.3 41.32 7 100.32 50 86.4 1.68 59 49.0 0.72 56 826.5 33.39 8 100.67 35 75.7 1.65 58 50.6 0.60 51 952.5 67.97 9 102.79 46 82.6 1.68 89 59.4 0.74 50 884.6 35.63 10 104.48 42 79.7 1.96 73 52.7 0.68 62 1034.6 48.65 11 105.31 48 84.4 1.53 97 61.5 0.73 50 793.7 35.01 12 106.10 53 86.5 1.61 86 62.2 0.64 54 822.8 39.67 13 106.49 38 76.7 1.86 66 50.7 0.70 59 1041.3 64.27 14 107.03 38 80.8 1.75 59 48.8 0.51 50 946.5 65.17 15 107.25 46 81.2 1.58 77 61.2 0.69 59 963.3 49.41 16 107.68 48 85.2 1.88 65 50.9 0.56 46 903.5 44.84 17 108.10 55 88.9 1.75 66 53.5 0.52 58 914.9 50.81 18 108.82 47 81.3 1.76 67 57.1 0.70 51 955.3 59.17 19 108.88 55 83.3 1.64 76 60.3 0.72 62 1060.4 60.78 20 109.07 53 90.0 1.78 49 46.6 0.62 51 843.7 46.95 Ave 101.45 46 81.1 1.78 68 53.2 0.64 53 882.6 46.22 +/- 7.82 6 5.3 0.20 12 5.2 0.08 5 101.0 11.41 Min 83.19 35 70.9 1.53 49 46.1 0.50 44 674.1 32.50 Max 109.07 55 90.0 2.49 97 62.2 0.74 62 1060.4 67.97 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 73 - QD1 ILE 101 5.50 10 0.57 1.13 + + ++ * ++ +++ # peak 427 # SUP 2.34 HA VAL 73 - HG13 ILE 101 # SUP 1.71 Upper HB VAL 99 - QG2 ILE 100 4.16 7 0.43 1.43 +++ + + *+ # peak 781 # SUP 0.94 HB3 ARG+ 22 - QG2 ILE 100 # SUP 0.35 HB3 MET 97 - QG2 ILE 100 # SUP 0.23 Upper HA ARG+ 53 - HB3 GLU- 54 4.36 18 0.83 1.20 +++++++++ ++ +++*+++ # peak 938 # SUP 1.72 Upper QG2 ILE 48 - HB3 LEU 67 4.93 10 0.64 1.75 + ++ + ++ + *+ + # peak 955 # SUP 1.48 Upper HA GLU- 56 - HA1 GLY 58 5.50 6 0.43 0.82 ++ *+ + + # peak 972 # SUP 3.33 Upper HA LYS+ 44 - HB ILE 68 5.48 6 0.38 1.28 + +++* + # peak 1094 # SUP 4.41 HA LYS+ 44 - HB3 LYS+ 66 # SUP 0.19 Upper HG LEU 17 - HA LEU 90 4.16 6 0.45 1.55 * + + ++ + # peak 1152 # SUP 3.45 HB3 LEU 17 - HA LEU 90 # SUP 3.83 HA LEU 90 - HG3 LYS+ 110 # SUP 0.51 Upper HG LEU 74 - HB ILE 100 5.50 11 0.58 1.15 +++ + *+ +++++ # peak 1748 # SUP 5.00 Upper HB3 LEU 43 - HG3 GLU- 45 3.95 12 0.67 1.30 + +++ ++ + + +*++ # peak 1838 # SUP 1.38 HB3 LEU 43 - HG2 GLU- 45 # SUP 1.56 HG3 GLU- 45 - HB VAL 47 # SUP 0.37 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.02 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.02 Upper HB3 LYS+ 72 - HN VAL 94 4.82 7 0.39 1.02 + + + * + + + # peak 1924 # SUP 5.36 Upper HB3 GLN 16 - HB3 GLU- 18 3.84 17 0.98 1.68 +++++ *+++++ + +++++ # peak 2146 # SUP 1.04 HB2 HIS+ 7 - HB3 GLN 16 # SUP 0.02 HB3 GLN 16 - HB VAL 94 # SUP 0.02 Upper HN ASN 89 - HB3 GLN 102 4.90 7 0.40 1.88 + + + + + * + # peak 2173 # SUP 0.75 HN VAL 99 - HB3 GLN 102 # SUP 0.67 Upper HG3 ARG+ 84 - HA SER 85 5.33 10 0.52 1.05 ++++ * ++ +++ # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA ASN 89 # SUP 1.21 HA VAL 73 - HG3 ARG+ 84 # SUP 0.14 HG3 ARG+ 84 - HA LEU 90 # SUP 0.09 HG3 ARG+ 84 - HA THR 106 # SUP 0.02 Upper HA ASN 89 - HG3 PRO 104 4.28 8 0.37 1.08 + +++ + * + + # peak 2538 # SUP 6.46 HG2 PRO 86 - HA ASN 89 # SUP 3.53 Upper HA1 GLY 30 - HG3 PRO 31 4.97 10 0.44 0.91 +* +++ + ++++ # peak 2696 # SUP 2.84 HG3 PRO 31 - HB3 SER 69 # SUP 0.24 Upper HG2 LYS+ 20 - HG13 ILE 100 3.16 8 0.55 1.45 ++ + ++ ++* # peak 2783 # SUP 2.63 HG2 LYS+ 20 - HG LEU 74 # SUP 2.36 Upper HA ASN 15 - QD2 LEU 23 5.50 12 0.76 1.68 +++++*++++ + + # peak 2866 # SUP 2.09 QD2 LEU 23 - HA LYS+ 113 # SUP 0.47 Upper HB3 GLU- 75 - QG2 ILE 101 4.38 9 0.50 1.13 ++*+ +++ + + # peak 3304 # SUP 2.76 Upper HB2 LEU 67 - HB ILE 68 5.50 14 0.62 0.85 +++++ + +++* ++++ # peak 3333 # SUP 6.73 Upper HA LYS+ 60 - HB THR 61 3.63 15 0.78 1.25 +++ ++* ++++ +++++ # peak 3343 # SUP 2.91 Upper HB2 GLU- 18 - HA ASN 89 5.50 13 0.67 1.63 + + ++*++ + ++ + ++ # peak 3517 # SUP 3.49 HB2 GLU- 18 - HA MET 97 # SUP 0.68 HA ASN 15 - HB2 GLU- 18 # SUP 1.27 Upper HA ILE 48 - HB2 GLU- 50 5.50 9 0.45 1.18 ++ * ++ + + ++ # peak 3562 # SUP 3.09 HA LYS+ 44 - HB2 GLU- 50 # SUP 0.48 Upper HN LEU 43 - HB ILE 68 5.50 6 0.41 1.20 +++ + * + # peak 3695 # SUP 3.46 HB ILE 68 - HN LYS+ 72 # SUP 0.27 Upper HB ILE 68 - HB3 SER 69 5.50 6 0.47 1.26 +++ + + * # peak 3727 # SUP 2.56 Upper HA ILE 68 - HN ALA 70 4.68 10 0.56 0.89 + +++*+ + + + + # peak 3 # SUP 2.30 Upper HN LYS+ 66 - HB2 LEU 67 4.19 10 0.66 1.45 ++ + ++ ++ + +* # peak 25 # SUP 1.69 HN LYS+ 66 - HB3 MET 97 # SUP 0.38 Upper HB3 GLU- 75 - HN ILE 101 3.97 6 0.38 1.52 + + ++ *+ # peak 51 # SUP 0.02 HN ILE 101 - HB3 LYS+ 120 # SUP 0.02 HG3 PRO 86 - HN ILE 101 # SUP 0.02 HB3 GLU- 10 - HN ILE 101 # SUP 0.02 HB2 LEU 43 - HN ILE 101 # SUP 0.02 HN ILE 101 - HB3 LYS+ 110 # SUP 0.02 HN ILE 101 - HB2 LYS+ 110 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 3.97 20 1.06 1.76 +++++++++++++++++*++ # peak 71 # SUP 1.75 Upper HA VAL 73 - HN THR 95 3.29 13 0.82 1.78 ++++ +++++ + ++ * # peak 91 # SUP 4.68 HA GLU- 75 - HN THR 95 # SUP 0.35 Upper HN ARG+ 22 - HG12 ILE 29 4.41 7 0.40 1.11 + +* + ++ + # peak 135 # SUP 3.57 HN ARG+ 22 - QG2 ILE 29 # SUP 3.24 HN ARG+ 22 - HG12 ILE 68 # SUP 1.11 Upper HA ASN 15 - HN LEU 17 3.91 14 1.01 1.86 ++++++++++ +* + + # peak 161 # SUP 3.48 HN LEU 17 - HA ASN 89 # SUP 3.86 HA ASN 15 - HN ARG+ 22 # SUP 0.43 Upper HN THR 96 - HB3 MET 97 4.88 7 0.48 1.48 + + + ++*+ # peak 191 # SUP 2.91 Upper HN VAL 73 - HB2 GLU- 75 3.47 18 1.23 1.86 + ++ *++++++++++++++ # peak 218 # SUP 0.67 HN VAL 73 - HG3 PRO 104 # SUP 0.75 Upper HA GLN 16 - HN GLU- 18 4.48 11 0.60 1.14 + +++ + *++ ++ + # peak 246 # SUP 3.14 HN GLU- 18 - HA ASN 89 # SUP 4.08 HA ASN 89 - HN GLU- 107 # SUP 1.39 Upper HA VAL 73 - HN ALA 93 3.78 10 0.59 1.37 + ++ + + ++*+ + # peak 291 # SUP 1.97 HN ALA 93 - HA PRO 104 # SUP 1.22 HA LEU 90 - HN ALA 93 # SUP 1.58 HA ASN 89 - HN ALA 93 # SUP 1.31 Upper HA ASN 89 - HN ALA 93 4.62 9 0.50 1.21 * ++ + + + ++ + # peak 296 # SUP 1.31 HA VAL 73 - HN ALA 93 # SUP 1.97 Upper HN PHE 21 - HA2 GLY 30 3.85 7 0.35 1.28 ++ ++ *+ + # peak 312 # SUP 1.64 HN PHE 21 - HA PRO 31 # SUP 1.55 Upper HB3 ARG+ 53 - HN LYS+ 55 3.65 6 0.24 0.84 ++ + + * + # peak 413 # SUP 1.72 Upper HN LYS+ 72 - HN THR 95 4.12 7 0.48 1.28 ++ + *++ + # peak 447 # SUP 2.43 HN SER 69 - HN LYS+ 72 # SUP 0.24 Upper HN ILE 68 - HN ALA 70 4.62 16 1.00 1.77 +++* + ++++++++++ + # peak 460 # SUP 0.99 HN ILE 68 - HN HIS+ 98 # SUP 0.02 Upper QB ALA 91 - HN VAL 94 3.92 16 1.00 1.80 +++ ++++++++ +*++ + # peak 506 # SUP 1.07 HG LEU 74 - HN VAL 94 # SUP 2.11 Upper HG3 GLN 16 - HN VAL 99 3.85 14 0.87 1.68 ++ ++++++ +*++ ++ # peak 536 # SUP 0.99 HG2 GLN 16 - HN VAL 99 # SUP 0.69 HN VAL 99 - HG2 GLN 102 # SUP 0.48 HB3 GLU- 75 - HN VAL 99 # SUP 0.08 Upper HA ASN 89 - HN VAL 105 3.06 8 0.47 1.17 ++ + +* + + + # peak 555 # SUP 6.16 HA VAL 73 - HN VAL 94 # SUP 7.53 HA VAL 73 - HN VAL 105 # SUP 2.41 HA SER 88 - HN VAL 105 # SUP 2.36 Upper HN VAL 80 - HA CYS 123 3.79 7 0.54 1.53 + + *++ ++ # peak 660 # SUP 0.75 HA ASN 76 - HN VAL 80 # SUP 0.83 HA SER 77 - HN VAL 80 # SUP 0.15 Upper HN LYS+ 81 - HG3 ARG+ 84 3.43 8 0.51 0.84 + + +* + ++ + # peak 718 # SUP 2.54 HB2 HIS+ 8 - HN LYS+ 81 # SUP 0.59 HG3 ARG+ 84 - HN THR 106 # SUP 0.75 HG3 LYS+ 78 - HN LYS+ 81 # SUP 0.75 Upper HG LEU 43 - HN GLU- 45 4.32 7 0.50 1.52 ++ + +* ++ # peak 752 # SUP 1.92 HN GLU- 45 - HB3 LEU 67 # SUP 0.08 Upper HN GLY 30 - HN LYS+ 32 5.26 16 0.89 1.31 +++ +++++ +++ ++*++ # peak 919 # SUP 1.19 Upper HN SER 41 - HA ALA 42 4.26 16 0.62 0.88 ++++ +++++ ++++ +*+ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.31 7 0.45 0.82 + * + + ++ + # peak 942 # SUP 4.16 Upper HA ASN 89 - HN GLY 92 3.43 13 0.66 1.10 + ++++++++*++ + # peak 1017 # SUP 2.97 HA VAL 73 - HN GLY 92 # SUP 1.31 HA GLU- 18 - HN GLY 92 # SUP 0.39 Angle PHI LEU 17 229.00 273.00 8 5.16 18.76 + ++ + + + *+ Angle PSI LEU 17 116.00 146.00 14 13.20 28.00 +++++++++++ + + * Angle PHI ILE 19 239.00 273.00 7 6.06 25.98 * + ++ + ++ Angle PSI ILE 19 124.00 144.00 10 7.62 30.66 + + +++ ++ +*+ Angle PSI PHE 21 106.00 132.00 14 9.30 20.92 + +++++*+ ++ ++++ Angle PHI ARG+ 22 225.00 267.00 12 6.40 16.69 + +++++*+ + + + + Angle PSI THR 24 313.00 345.00 6 3.01 11.57 + ++* + + Angle PHI ASP- 28 210.00 256.00 10 5.47 14.04 + + ++ * + ++ + + Angle PHI ILE 29 214.00 268.00 7 3.92 21.18 + ++++* + Angle PSI ILE 29 109.00 149.00 15 9.38 23.36 ++ +++ ++ ++++ +*++ Angle PSI PRO 31 128.00 150.00 7 3.77 14.57 ++ ++ + *+ Angle PHI LYS+ 32 205.00 253.00 14 12.10 28.03 +++ +++++ +++ + +* Angle PSI LYS+ 32 137.00 157.00 13 10.93 23.53 + +++ +* +++ ++++ Angle PHI ALA 33 246.00 278.00 19 16.21 34.18 +++++++++++ +++++++* Angle PSI ALA 33 120.00 148.00 7 3.76 12.20 *+ ++ +++ Angle PSI PRO 35 119.00 149.00 6 4.13 11.55 + + + * ++ Angle PHI THR 38 261.00 293.00 7 4.01 9.35 * + ++ + + + Angle PSI THR 38 113.00 153.00 9 4.53 14.40 ++* + +++ ++ Angle PHI VAL 40 282.00 302.00 11 6.10 14.99 +*++ + + + ++ + + Angle PSI VAL 40 319.00 339.00 6 4.75 46.95 + + + ++ * Angle PHI SER 41 281.00 301.00 14 9.47 44.63 ++++++ +++ + ++ +* Angle PSI SER 41 309.00 329.00 8 3.45 13.98 ++ * + + +++ Angle PHI ALA 42 282.00 302.00 11 5.63 15.26 + ++ + +++ +*++ Angle PSI ALA 42 314.00 334.00 9 6.61 20.05 + ++ +++ + *+ Angle PSI LEU 43 314.00 338.00 14 12.40 32.71 +*++ ++++++ ++ ++ Angle PHI LYS+ 44 263.00 301.00 9 5.95 20.20 +* + +++ + ++ Angle PSI LYS+ 44 314.00 10.00 6 5.00 35.18 + + * ++ + Angle PHI GLU- 45 283.00 303.00 15 7.77 23.04 +++++* + +++++ + ++ Angle PSI GLU- 45 311.00 337.00 15 10.49 26.57 + +++ +++++ ++*+++ Angle PHI THR 46 286.00 306.00 12 7.53 27.00 ++ ++ + + +++*+ + Angle PSI THR 46 307.00 333.00 9 6.55 28.91 ++ +++ +* ++ Angle PHI VAL 47 286.00 306.00 11 9.24 24.02 ++ +++++ + * ++ Angle PSI VAL 47 304.00 324.00 14 10.41 34.59 +++ ++++++ + +*++ Angle PHI ILE 48 291.00 311.00 11 7.27 31.35 + +++ + +*++++ Angle PSI TRP 51 110.00 138.00 9 6.92 29.44 + +++ + + * + + Angle PHI ARG+ 53 285.00 305.00 7 4.15 18.48 ++ ++ * ++ Angle PSI ARG+ 53 314.00 334.00 20 19.69 38.38 ++++++++++++*+++++++ Angle PHI GLU- 54 256.00 286.00 20 15.98 24.30 ++++++++++++*+++++++ Angle PSI GLU- 54 331.00 13.00 8 4.84 16.14 +++ * + ++ + Angle PHI THR 61 232.00 276.00 10 5.17 12.32 ++ + +++ +* + + Angle PSI VAL 65 92.00 130.00 18 11.43 27.76 ++++++*++++++ +++++ Angle PHI LYS+ 66 235.00 281.00 15 9.92 25.91 +++ ++*++ ++ ++ +++ Angle PSI LYS+ 66 118.00 152.00 11 7.15 22.69 + + ++++ + + ++* Angle PHI LEU 67 223.00 259.00 13 8.20 21.91 + + +++++++++ + * Angle PSI LEU 67 135.00 155.00 17 16.38 32.08 ++++++ + +++++++*+ + Angle PHI ILE 68 227.00 253.00 16 13.50 37.55 ++++++ + + ++++ +++* Angle PSI ILE 68 110.00 146.00 9 4.75 12.66 +++ + ++ + *+ Angle PHI SER 69 218.00 274.00 7 4.87 22.29 ++ ++ ++* Angle PSI SER 69 110.00 134.00 17 15.51 26.75 ++++++ +*++++++ +++ Angle PSI LYS+ 72 116.00 150.00 15 16.34 40.24 ++++ + *++++ + ++++ Angle PHI VAL 73 244.00 278.00 14 13.89 36.45 ++ ++ * + + +++++++ Angle PSI VAL 73 107.00 137.00 7 5.71 32.36 + + + + +* + Angle PSI ASN 76 320.00 344.00 7 3.54 11.35 + * + ++ + + Angle PHI THR 79 222.00 272.00 12 4.62 11.86 + + ++ + +++++* + Angle PSI THR 79 148.00 174.00 10 9.52 33.17 + +* +++++++ Angle PHI VAL 80 284.00 304.00 6 2.84 9.04 + + +* ++ Angle PHI SER 85 256.00 276.00 8 4.83 18.46 + + + + *+ + + Angle PSI SER 85 113.00 153.00 6 4.62 22.62 + ++ ++* Angle PHI LEU 90 254.00 298.00 10 5.97 18.92 ++ + + ++++* + Angle PSI LEU 90 119.00 151.00 10 6.11 21.22 + ++ +++++ * + Angle PSI GLY 92 349.00 11.00 11 7.45 26.66 ++ + + ++*+ +++ Angle PHI ALA 93 251.00 297.00 15 11.84 49.26 ++ + +++++++*++ + + Angle PSI ALA 93 109.00 151.00 14 13.72 59.17 ++ + +++ ++++++*+ Angle PHI VAL 94 245.00 279.00 16 14.17 40.50 ++ +++++ ++++++*++ Angle PSI VAL 94 119.00 147.00 13 14.28 37.97 + + ++ * ++++ ++++ Angle PSI THR 95 113.00 139.00 10 10.05 50.81 + + + + +++ *++ Angle PHI THR 96 246.00 294.00 10 9.26 33.23 ++ + +++ *+++ Angle PSI THR 96 116.00 146.00 20 29.15 64.27 ++++++++++++*+++++++ Angle PHI MET 97 248.00 292.00 20 29.28 51.95 ++++++++++++*+++++++ Angle PSI MET 97 120.00 166.00 14 12.90 34.54 + ++*++ +++++ + ++ Angle PHI HIS+ 98 248.00 288.00 13 11.04 31.22 + ++++++*+ + + ++ Angle PSI HIS+ 98 121.00 149.00 20 32.46 65.17 +++++++++++++*++++++ Angle PHI VAL 99 242.00 268.00 19 26.91 67.97 ++++ ++*++++++++++++ Angle PSI VAL 99 121.00 143.00 17 16.52 48.65 +++++ +++*+++ ++++ + Angle PHI ILE 100 227.00 273.00 12 11.54 38.73 ++ +++++ * ++ + + Angle PSI ILE 100 113.00 143.00 11 10.39 36.16 + ++ + * + + ++++ Angle PHI ILE 101 252.00 274.00 15 14.91 30.32 + + +++++++ +++*++ Angle PSI ILE 101 107.00 131.00 16 14.98 30.86 +++++++ ++*+++ + ++ Angle PHI GLN 102 231.00 287.00 17 18.31 42.49 +++*+ + ++++ +++++++ Angle PSI GLN 102 122.00 152.00 13 9.53 37.52 +++ +++ +++ + *+ + Angle PHI VAL 105 255.00 287.00 8 5.47 25.54 +++* + + + + Angle PSI VAL 105 109.00 151.00 10 7.72 37.25 + + ++ ++++ * + 50 violated distance constraints. 82 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 4.81 +/- 1.29 A (3.32..9.03 A) Average heavy atom RMSD to mean : 5.40 +/- 1.27 A (4.03..9.61 A)