Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 75.97 34 64.9 1.31 57 49.1 0.61 44 753.3 39.88 2 79.80 32 65.1 1.69 62 48.8 0.66 55 788.6 29.17 3 80.42 27 65.6 2.71 69 51.8 0.57 52 780.2 36.05 4 81.71 37 71.9 1.65 66 52.7 0.63 50 817.7 34.01 5 95.72 44 77.3 1.81 70 57.7 0.63 53 884.1 47.61 6 96.08 40 72.7 1.64 92 60.2 0.54 45 857.4 44.96 7 99.40 52 81.2 2.18 84 62.5 0.68 55 747.0 34.79 8 101.14 53 81.4 2.01 89 59.1 0.61 54 755.1 35.88 9 101.53 44 78.9 2.18 86 64.6 0.61 45 730.7 30.35 10 104.11 45 72.7 1.83 101 64.9 0.65 53 797.3 53.91 11 104.26 51 84.4 1.42 82 55.6 0.59 52 885.9 49.81 12 105.19 49 81.3 1.69 99 71.6 0.74 51 835.7 34.64 13 105.40 49 83.1 2.75 90 63.3 0.75 46 635.8 29.48 14 106.77 45 78.6 1.99 108 68.3 0.68 47 738.6 46.77 15 108.22 49 83.4 2.04 80 58.4 0.84 51 822.7 37.24 16 108.24 48 77.3 1.83 92 64.5 0.56 51 861.2 60.13 17 109.36 51 78.1 1.62 95 66.0 0.63 49 862.3 56.84 18 109.81 45 76.0 1.78 103 67.6 0.76 57 982.1 54.68 19 111.65 44 74.2 1.93 84 59.3 0.73 54 906.3 79.79 20 112.17 44 77.5 1.90 104 71.5 0.83 67 982.1 38.59 Ave 99.85 44 76.3 1.90 86 60.9 0.66 52 821.2 43.73 +/- 11.14 7 5.8 0.35 14 6.7 0.08 5 83.4 12.41 Min 75.97 27 64.9 1.31 57 48.8 0.54 44 635.8 29.17 Max 112.17 53 84.4 2.75 108 71.6 0.84 67 982.1 79.79 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 HA2 GLY 30 - QG2 THR 96 4.51 7 0.57 1.77 + + ++ + + * # peak 172 # SUP 1.00 HA PRO 31 - QG2 THR 95 # SUP 0.61 HA2 GLY 30 - QG2 THR 95 # SUP 0.59 HA PRO 31 - QG2 THR 96 # SUP 0.02 Upper HA VAL 73 - HB3 GLU- 75 4.52 6 0.40 1.34 +* + + + + # peak 301 # SUP 3.00 HA VAL 73 - HB3 PRO 104 # SUP 0.66 HA VAL 73 - HG2 GLN 102 # SUP 2.15 HA VAL 73 - HG2 PRO 104 # SUP 1.23 Upper HA VAL 73 - HG LEU 74 4.47 6 0.29 1.07 *++ + + + # peak 425 # SUP 5.60 HA VAL 73 - QG2 ILE 101 # SUP 2.50 QD1 ILE 68 - HA VAL 73 # SUP 0.02 Upper HA ASN 89 - QG2 ILE 101 5.17 13 0.80 1.78 ++++ ++ + +++*++ # peak 760 # SUP 2.29 HB2 SER 88 - QG2 ILE 101 # SUP 1.20 Upper HB VAL 99 - QG2 ILE 100 4.20 9 0.55 1.64 + + +* + + +++ # peak 781 # SUP 0.94 HB3 MET 97 - QG2 ILE 100 # SUP 0.29 HB3 ARG+ 22 - QG2 ILE 100 # SUP 0.02 QG2 ILE 100 - HB3 MET 126 # SUP 0.02 Upper HA ARG+ 53 - HB3 GLU- 54 4.41 18 0.77 0.98 ++ ++*++++++++ +++++ # peak 938 # SUP 1.90 Upper QD1 ILE 19 - HB3 MET 97 3.97 10 0.58 1.28 +*+ + + ++++ + # peak 1114 # SUP 3.44 QD1 ILE 19 - HD3 LYS+ 55 # SUP 0.53 QD1 ILE 19 - HB VAL 99 # SUP 0.63 Upper HA ASN 89 - HA ALA 91 5.50 9 0.63 0.97 ++ ++ ++ +*+ # peak 1246 # SUP 2.84 HA ALA 91 - HA ALA 93 # SUP 0.02 Upper HB2 LEU 17 - HB3 GLU- 18 4.30 7 0.48 1.22 + + ++ +* + # peak 1396 # SUP 4.17 Upper HB VAL 62 - HG3 GLU- 64 4.49 7 0.45 0.99 + + + *+ ++ # peak 1805 # SUP 1.35 Upper HN LYS+ 60 - HB2 LYS+ 66 5.39 7 0.51 1.83 + ++++ *+ # peak 1911 # SUP 0.67 HN LYS+ 32 - HB2 LYS+ 66 # SUP 0.02 HN LYS+ 32 - HB3 LYS+ 72 # SUP 0.02 HN ASN 57 - HB2 LYS+ 66 # SUP 0.02 Upper HB2 GLU- 45 - HB2 GLU- 50 4.38 7 0.48 1.10 +* + + + + + # peak 2325 # SUP 3.29 HB3 GLU- 45 - HB2 GLU- 50 # SUP 4.51 HB2 LYS+ 44 - HB2 GLU- 50 # SUP 1.19 Upper QG2 VAL 94 - HB THR 96 4.67 15 0.77 1.37 ++++ +++++++*+ ++ # peak 2501 # SUP 1.72 QD1 ILE 19 - HB THR 96 # SUP 1.95 HG12 ILE 19 - HB THR 96 # SUP 1.28 Upper HG2 LYS+ 20 - HG LEU 74 3.20 7 0.42 0.91 + + + + + + * # peak 2783 # SUP 3.54 HG2 LYS+ 20 - HG13 ILE 100 # SUP 2.15 Upper QG1 VAL 99 - QG2 ILE 101 4.34 10 0.53 1.45 + + +++* ++ ++ # peak 3020 # SUP 1.26 HG LEU 74 - QG1 VAL 99 # SUP 2.11 QD1 ILE 68 - QG1 VAL 99 # SUP 0.42 Upper HA LYS+ 60 - HB THR 61 3.68 14 0.82 1.36 + +++ *+++++++++ # peak 3343 # SUP 2.92 HA ASN 57 - HB THR 61 # SUP 0.45 Upper QD1 LEU 23 - HA LYS+ 113 5.05 9 0.62 1.75 ++ *+++ ++ + # peak 3376 # SUP 2.06 QD1 LEU 23 - HA MET 97 # SUP 1.72 QD1 LEU 23 - HA PRO 116 # SUP 0.68 Upper HN LYS+ 44 - HA VAL 62 5.50 6 0.39 1.09 + ++ +*+ # peak 3442 # SUP 0.82 Upper HG12 ILE 19 - HA ASN 89 5.50 6 0.42 1.46 *+ + ++ + # peak 3470 # SUP 3.09 HG12 ILE 19 - HB THR 95 # SUP 1.04 HG12 ILE 19 - HA LYS+ 44 # SUP 1.12 Upper HG13 ILE 19 - HA ASN 89 5.50 6 0.39 1.15 + * + + ++ # peak 3475 # SUP 2.83 HG13 ILE 19 - HA LYS+ 44 # SUP 0.92 HG13 ILE 19 - HA VAL 73 # SUP 0.64 HG13 ILE 19 - HB2 SER 88 # SUP 0.18 Upper HG3 PRO 86 - HA ASN 89 5.50 8 0.50 0.93 * +++ + + + + # peak 3481 # SUP 5.57 HG2 PRO 86 - HA ASN 89 # SUP 4.18 Upper HB3 LYS+ 20 - HG3 PRO 31 5.50 10 0.47 1.49 + +++ +*+ + ++ # peak 3637 # SUP 2.18 HB2 LYS+ 20 - HG3 PRO 31 # SUP 1.91 HB3 LYS+ 20 - HB ILE 29 # SUP 2.76 HB2 LYS+ 20 - HB ILE 29 # SUP 2.65 HB3 LYS+ 20 - HB2 GLU- 75 # SUP 0.16 Upper HN LEU 43 - HB ILE 68 5.50 8 0.54 1.81 + + + ++* + + # peak 3695 # SUP 3.40 HB ILE 68 - HN LYS+ 72 # SUP 0.31 Upper HE3 LYS+ 20 - QD1 ILE 68 5.50 7 0.44 0.91 + + *+ + + + # peak 3795 # SUP 1.23 Upper QD1 ILE 19 - QD PHE 34 4.24 15 0.80 1.31 * +++++ + +++++ +++ # peak 291 # SUP 4.36 HG12 ILE 19 - QD PHE 34 # SUP 2.53 Upper HN LYS+ 66 - HB2 LEU 67 4.37 7 0.47 2.18 + * + +++ + # peak 25 # SUP 1.67 Upper HB3 GLU- 75 - HN ILE 101 4.14 8 0.53 1.77 + + ++ +++* # peak 51 # SUP 3.32 Upper HN MET 97 - HA HIS+ 98 4.13 20 0.92 1.18 +*++++++++++++++++++ # peak 71 # SUP 1.57 Upper HA VAL 73 - HN THR 95 4.53 11 0.62 1.15 * ++ + +++++++ # peak 97 # SUP 5.34 Upper HN VAL 73 - HB2 GLU- 75 3.61 10 0.74 2.04 + ++ + + + +*++ # peak 218 # SUP 0.68 HG3 PRO 31 - HN VAL 73 # SUP 0.57 HN VAL 73 - HG3 PRO 104 # SUP 0.66 Upper HA2 GLY 30 - HN VAL 73 5.39 14 1.06 2.75 ++++ ++++++*+++ # peak 222 # SUP 0.79 HA PRO 31 - HN VAL 73 # SUP 0.70 HN VAL 73 - HA ASN 89 # SUP 1.16 Upper HN GLU- 18 - HA ASN 89 4.67 6 0.35 0.97 + + * + + + # peak 246 # SUP 6.43 HA ASN 89 - HN GLU- 107 # SUP 0.16 Upper HA VAL 73 - HN ALA 93 3.93 10 0.50 1.11 ++ + ++ ++ * ++ # peak 291 # SUP 2.32 HA LEU 90 - HN ALA 93 # SUP 1.40 HA ASN 89 - HN ALA 93 # SUP 1.00 Upper HN SER 69 - HN LYS+ 72 4.29 8 0.56 1.65 + * +++ ++ + # peak 447 # SUP 0.35 HN LYS+ 72 - HN THR 95 # SUP 2.43 Upper HB2 LYS+ 20 - HN ILE 68 4.64 12 0.74 1.18 ++ + + * + +++ +++ # peak 458 # SUP 1.22 HB3 LYS+ 20 - HN ILE 68 # SUP 2.19 HG13 ILE 19 - HN ILE 68 # SUP 2.91 HD3 LYS+ 20 - HN ILE 68 # SUP 1.67 HN ILE 68 - HG LEU 74 # SUP 0.89 QG2 THR 39 - HN ILE 68 # SUP 0.02 Upper QB ALA 91 - HN VAL 94 4.08 11 0.62 1.21 + +++++ + +++* # peak 506 # SUP 1.08 HG LEU 74 - HN VAL 94 # SUP 1.98 HG13 ILE 19 - HN VAL 94 # SUP 0.38 Upper HN SER 85 - HA ASN 89 4.49 16 1.02 2.03 + +++++ +++++* ++++ # peak 585 # SUP 2.40 Upper HG LEU 43 - HN GLU- 45 4.50 7 0.48 1.10 + ++ + *++ # peak 752 # SUP 1.17 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN SER 27 - HA ILE 48 4.27 11 0.67 1.14 ++++* + + + ++ + # peak 817 # SUP 1.03 Upper HA2 GLY 26 - HN ASP- 28 3.52 10 0.63 1.27 + ++ ++++ + +* # peak 824 # SUP 2.27 HA1 GLY 26 - HN ASP- 28 # SUP 1.55 Upper HN GLY 30 - HN LYS+ 32 5.47 7 0.52 0.93 * ++ ++ + + # peak 919 # SUP 1.27 Upper HA ASN 89 - HN GLY 92 3.57 10 0.58 1.10 ++ + +++ + + *+ # peak 1017 # SUP 2.57 HA VAL 73 - HN GLY 92 # SUP 1.81 Upper HA ASN 89 - HN GLY 92 5.40 6 0.35 1.28 + * + + ++ # peak 1023 # SUP 2.57 Upper HN PHE 21 - HB ILE 29 4.83 8 0.58 2.18 +* + +++ + + # peak 1144 # SUP 4.59 Upper HN ILE 19 - HA ASN 89 4.84 13 0.86 2.01 + + ++* ++++ +++ + # peak 1176 # SUP 2.08 HN ILE 19 - HB3 SER 88 # SUP 0.75 HN ILE 19 - HA LYS+ 44 # SUP 0.70 Upper HD3 PRO 31 - HN LYS+ 44 5.50 10 0.57 1.25 +*++ + + +++ + # peak 1177 # SUP 1.85 HA1 GLY 30 - HN LYS+ 44 # SUP 0.59 HN LYS+ 44 - HA ILE 48 # SUP 0.47 HN LYS+ 44 - HB3 SER 69 # SUP 0.09 Upper HN LEU 17 - QE PHE 34 5.50 8 0.42 1.21 * ++++ ++ + # peak 1187 # SUP 2.37 HN LEU 17 - HZ PHE 34 # SUP 1.26 HN LEU 17 - QD PHE 34 # SUP 1.18 HN LEU 17 - HN ARG+ 84 # SUP 0.02 Angle PSI LEU 17 116.00 146.00 11 8.74 20.73 ++ +++ + ++*+ + Angle PHI ILE 19 239.00 273.00 7 5.28 28.53 + *+++ + + Angle PSI ILE 19 124.00 144.00 6 3.86 15.40 + + + + * + Angle PHI LYS+ 20 204.00 242.00 8 6.77 39.34 ++ + + ++ * + Angle PSI LYS+ 20 128.00 162.00 7 4.92 25.96 + + + ++ + * Angle PHI PHE 21 237.00 261.00 10 6.53 32.59 + *++ + +++ ++ Angle PSI PHE 21 106.00 132.00 10 4.91 13.19 + + + ++++* + + Angle PSI ARG+ 22 107.00 141.00 7 4.09 14.57 + + ++++* Angle PHI THR 24 276.00 298.00 6 3.26 10.77 + * + + + + Angle PHI ASP- 28 210.00 256.00 13 7.90 21.24 + + +++ +++++ *++ Angle PSI ASP- 28 127.00 157.00 12 6.10 17.17 + + ++++ ++ +* ++ Angle PSI ILE 29 109.00 149.00 9 5.96 17.40 ++ +++ + + *+ Angle PSI PRO 31 128.00 150.00 10 6.98 26.64 + + +*+ +++ ++ Angle PHI LYS+ 32 205.00 253.00 9 7.28 24.67 + +++ + ++ +* Angle PSI LYS+ 32 137.00 157.00 15 13.54 34.87 + ++*+ + ++ + ++++++ Angle PHI ALA 33 246.00 278.00 15 13.55 47.61 + ++*+ + ++ ++++++ + Angle PSI ALA 33 120.00 148.00 10 6.79 21.72 + + *+ +++ + ++ Angle PSI PRO 35 119.00 149.00 6 2.92 9.28 + + + *+ + Angle PSI VAL 40 319.00 339.00 7 6.96 39.88 *+ + + + + + Angle PHI SER 41 281.00 301.00 15 9.17 30.32 *+ + + ++++++++ +++ Angle PHI ALA 42 282.00 302.00 10 6.14 26.19 + + ++ +++ +* + Angle PSI ALA 42 314.00 334.00 9 5.54 16.79 + ++ *+++ + + Angle PHI LEU 43 283.00 303.00 12 7.21 21.50 + + ++ ++ + +++*+ Angle PSI LEU 43 314.00 338.00 9 4.82 16.02 ++* + + + + + + Angle PHI LYS+ 44 263.00 301.00 10 7.95 54.68 + ++ ++ + + *++ Angle PHI GLU- 45 283.00 303.00 9 5.31 18.73 ++ +++ +* + + Angle PSI GLU- 45 311.00 337.00 9 5.29 14.42 + * + ++++ ++ Angle PHI THR 46 286.00 306.00 10 5.38 21.81 + * + ++++ +++ Angle PSI THR 46 307.00 333.00 10 5.49 16.26 ++* + + + ++ ++ Angle PHI VAL 47 286.00 306.00 18 18.89 34.01 +++* ++++++++ ++++++ Angle PSI VAL 47 304.00 324.00 17 10.77 28.15 ++++*+ ++ +++++++ ++ Angle PHI ILE 48 291.00 311.00 11 9.96 33.63 +++*+ + +++ ++ Angle PSI ILE 48 308.00 328.00 12 7.94 20.56 + + +++* ++ +++ + Angle PHI TRP 51 251.00 281.00 6 3.15 8.70 + + +* + + Angle PSI TRP 51 110.00 138.00 17 12.57 21.07 ++++ ++++* +++++ +++ Angle PSI ARG+ 53 314.00 334.00 18 15.53 28.97 +++++ ++++++ ++++*++ Angle PHI GLU- 54 256.00 286.00 20 15.91 23.41 ++++++++++++++*+++++ Angle PSI GLU- 54 331.00 13.00 9 4.98 13.22 ++ + +++ + *+ Angle PHI THR 61 232.00 276.00 18 15.64 34.79 ++++++* ++++ +++++++ Angle PHI VAL 62 289.00 309.00 7 4.23 26.54 + * ++ + ++ Angle PSI VAL 65 92.00 130.00 18 13.88 39.63 ++++++++++* +++++++ Angle PHI LYS+ 66 235.00 281.00 14 10.93 43.12 ++++ +++* +++++ + Angle PSI LYS+ 66 118.00 152.00 14 11.99 36.91 + +++ ++++++ + + *+ Angle PHI LEU 67 223.00 259.00 15 12.67 26.20 ++++++++++ ++ ++* Angle PSI LEU 67 135.00 155.00 16 13.61 27.50 ++++*++++++ + + +++ Angle PHI ILE 68 227.00 253.00 19 16.27 28.54 +++++++++++++++ +*++ Angle PHI SER 69 218.00 274.00 9 6.21 31.91 + + ++ + * + ++ Angle PSI SER 69 110.00 134.00 7 4.04 15.45 ++ + + + + * Angle PHI LYS+ 72 235.00 261.00 14 8.73 25.51 ++ +++ ++ ++*++ ++ Angle PSI LYS+ 72 116.00 150.00 7 4.48 16.29 * ++ + +++ Angle PHI VAL 73 244.00 278.00 9 8.36 26.19 + +*+ +++ ++ Angle PSI VAL 73 107.00 137.00 11 7.73 28.06 + + ++ ++ + *+++ Angle PHI ASN 76 276.00 300.00 8 4.63 18.55 ++ ++*+ ++ Angle PHI THR 79 222.00 272.00 6 3.28 9.93 + ++ ++* Angle PSI ARG+ 84 118.00 162.00 7 4.39 16.94 + + + * ++ + Angle PHI SER 85 256.00 276.00 10 5.64 21.86 *+ + +++++ + + Angle PSI SER 85 113.00 153.00 14 13.49 34.59 +++ + ++++++ ++ +* Angle PHI LEU 90 254.00 298.00 9 5.67 20.66 +* + + + + + + + Angle PSI LEU 90 119.00 151.00 6 5.31 22.44 + +++* + Angle PSI GLY 92 349.00 11.00 7 4.56 17.37 ++ + ++ * + Angle PHI ALA 93 251.00 297.00 15 12.10 29.69 +++++++ + +++*+ ++ Angle PSI ALA 93 109.00 151.00 16 14.89 37.20 ++ +++++*++++ +++ + Angle PHI VAL 94 245.00 279.00 12 9.08 24.93 ++ ++ +++++ + + * Angle PSI VAL 94 119.00 147.00 18 22.00 60.13 +++++++ ++++++*++++ Angle PHI THR 95 219.00 273.00 8 7.55 46.05 ++ + +* + + + Angle PSI THR 95 113.00 139.00 16 11.97 22.84 +++ ++++ ++*+ ++ +++ Angle PHI THR 96 246.00 294.00 15 12.11 28.21 +++++ + + +*+ + ++++ Angle PSI THR 96 116.00 146.00 18 18.62 49.81 +++++++++ *++++ ++++ Angle PHI MET 97 248.00 292.00 20 24.90 46.77 +++++++++++++*++++++ Angle PSI MET 97 120.00 166.00 15 14.11 32.87 ++*+ +++++ ++++++ Angle PHI HIS+ 98 248.00 288.00 14 9.73 22.24 ++++ ++* +++++++ Angle PSI HIS+ 98 121.00 149.00 19 22.65 79.79 ++++++++++++++++ +*+ Angle PHI VAL 99 242.00 268.00 18 18.74 47.94 +++ ++++++++++++ +*+ Angle PSI VAL 99 121.00 143.00 14 13.37 38.20 +++++ + ++++ +++ * Angle PHI ILE 100 227.00 273.00 11 13.17 48.79 ++++ + + + + * ++ Angle PSI ILE 100 113.00 143.00 15 17.11 56.84 +++ +++++++ + +*+ + Angle PHI ILE 101 252.00 274.00 13 10.54 47.94 + +++++ ++ + *+++ Angle PSI ILE 101 107.00 131.00 12 8.71 28.49 ++++ +++ + *+++ Angle PHI GLN 102 231.00 287.00 9 4.77 15.33 + + + ++ + + + * Angle PSI GLN 102 122.00 152.00 9 11.40 36.05 ++*+++ + + + 47 violated distance constraints. 80 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.55 +/- 0.83 A (3.51..6.18 A) Average heavy atom RMSD to mean : 5.14 +/- 0.83 A (4.11..6.74 A)