Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 61.03 24 53.3 1.29 49 39.6 0.58 45 658.7 37.51 2 63.11 30 55.8 1.31 46 36.4 0.49 44 701.7 41.95 3 68.31 27 57.0 1.46 55 41.7 0.71 41 701.3 35.81 4 78.00 26 60.5 1.74 68 52.9 0.64 51 778.3 42.95 5 78.68 36 60.2 1.32 62 49.8 0.61 55 863.0 34.61 6 78.87 23 56.4 2.06 78 54.6 0.69 51 779.4 36.44 7 81.52 33 66.7 1.45 69 54.9 0.44 46 765.8 46.95 8 83.03 29 60.8 1.53 64 50.9 0.62 48 905.3 37.91 9 87.62 34 64.3 1.44 81 54.8 0.71 53 767.7 54.68 10 87.71 38 65.7 1.92 83 56.1 0.74 47 717.3 37.94 11 89.07 28 64.9 1.73 81 55.8 0.57 49 828.4 37.77 12 90.94 33 65.4 1.56 93 63.8 0.66 50 814.8 41.64 13 91.82 43 74.4 1.51 82 61.3 0.69 44 686.7 41.70 14 91.92 41 74.1 1.61 92 59.1 0.75 44 727.7 42.37 15 92.22 28 62.5 1.97 73 56.4 0.78 48 814.9 42.92 16 92.57 35 69.8 2.31 77 56.7 0.53 44 782.1 38.44 17 95.80 40 73.9 1.68 81 60.6 0.57 45 711.2 45.24 18 97.91 41 75.0 1.42 98 65.7 0.52 53 884.8 36.28 19 98.09 36 69.5 1.67 88 60.8 0.62 52 926.2 57.02 20 100.05 42 68.4 1.62 99 61.2 0.73 58 904.7 40.76 Ave 85.41 33 64.9 1.63 76 54.7 0.63 48 786.0 41.55 +/- 11.00 6 6.5 0.26 15 7.6 0.09 4 78.1 5.75 Min 61.03 23 53.3 1.29 46 36.4 0.44 41 658.7 34.61 Max 100.05 43 75.0 2.31 99 65.7 0.78 58 926.2 57.02 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 HE22 GLN 102 - QB ALA 103 4.45 7 0.47 1.07 + + + + ++ * # peak 165 # SUP 1.41 HZ PHE 34 - QB ALA 103 # SUP 0.82 QE PHE 34 - QB ALA 103 # SUP 0.85 QD PHE 34 - QB ALA 103 # SUP 1.52 Upper HA ASN 89 - QG2 THR 106 4.02 6 0.39 0.97 + ++ + + * # peak 186 # SUP 1.51 HB2 SER 88 - QG2 THR 106 # SUP 0.39 Upper HA ASN 89 - QG2 ILE 101 5.49 8 0.46 1.27 +++ + + + * + # peak 760 # SUP 2.09 HB2 SER 88 - QG2 ILE 101 # SUP 0.33 HA LYS+ 44 - QG2 ILE 101 # SUP 0.02 Upper HA SER 88 - QB ALA 91 5.50 10 0.53 1.34 + + + * ++ ++++ # peak 818 # SUP 1.07 HG13 ILE 19 - HA SER 88 # SUP 0.74 HB2 LEU 17 - HA SER 88 # SUP 0.32 HG LEU 74 - HA SER 88 # SUP 0.26 Upper HA ARG+ 53 - HB3 GLU- 54 4.69 7 0.55 0.91 ++ + ++ + * # peak 938 # SUP 1.91 Upper QG2 ILE 48 - HB3 LEU 67 5.30 6 0.41 1.07 * + ++ ++ # peak 955 # SUP 1.68 QG2 ILE 48 - HG LEU 74 # SUP 0.71 Upper HA LYS+ 44 - HA1 GLY 58 5.50 8 0.56 1.33 + + ++ + * + + # peak 1091 # SUP 3.28 HA GLU- 18 - HB2 HIS+ 98 # SUP 0.02 Upper HB VAL 62 - HG3 GLU- 64 4.77 8 0.44 0.89 + + * +++ ++ # peak 1805 # SUP 1.38 Upper HB2 GLU- 45 - HB2 GLU- 50 4.65 8 0.36 0.89 + ++++ +* + # peak 2325 # SUP 3.35 HB3 GLU- 45 - HB2 GLU- 50 # SUP 4.67 HB2 LYS+ 44 - HB2 GLU- 50 # SUP 1.22 Upper QG2 VAL 94 - HB THR 96 4.96 6 0.47 0.85 + + * + ++ # peak 2501 # SUP 1.53 QD1 ILE 19 - HB THR 96 # SUP 0.45 HG12 ILE 19 - HB THR 96 # SUP 0.75 Upper HA LYS+ 60 - HB THR 61 3.90 15 0.78 1.31 +++ +++ +*++ +++ ++ # peak 3343 # SUP 2.91 Upper HA ILE 68 - QD2 LEU 74 5.50 14 0.90 1.92 +++ +++ *++ + ++++ # peak 3437 # SUP 1.54 Upper HG13 ILE 19 - HA ASN 89 5.50 6 0.47 1.73 + + +* ++ # peak 3475 # SUP 5.02 HG13 ILE 19 - HA VAL 73 # SUP 0.77 Upper HN LYS+ 66 - HB2 LEU 67 4.52 9 0.56 1.62 + ++ + ++ ++ * # peak 25 # SUP 2.00 Upper HN MET 97 - HA HIS+ 98 4.28 11 0.62 0.82 +++ ++ ++ +* ++ # peak 71 # SUP 1.57 Upper HA VAL 73 - HN THR 95 3.55 11 0.74 1.56 +++ + ++++ + +* # peak 91 # SUP 6.07 HA GLU- 75 - HN THR 95 # SUP 0.40 HA ASN 89 - HN THR 95 # SUP 0.75 Upper HN VAL 73 - HB2 GLU- 75 3.74 14 0.84 1.54 ++ + + +++ + ++*+++ # peak 218 # SUP 0.70 HN VAL 73 - HG3 PRO 104 # SUP 0.53 Upper HN GLU- 56 - HA1 GLY 58 4.56 7 0.49 1.38 + +++ * + + # peak 228 # SUP 2.23 HG3 GLU- 50 - HN GLU- 56 # SUP 0.61 Upper HA VAL 73 - HN ALA 93 4.07 13 0.73 1.32 +++ ++ ++*+++ + + # peak 291 # SUP 2.17 HA ASN 89 - HN ALA 93 # SUP 1.33 HA LEU 90 - HN ALA 93 # SUP 1.56 Upper HN ILE 68 - HG LEU 74 4.80 6 0.46 0.99 + + + +* + # peak 458 # SUP 3.13 HG13 ILE 19 - HN ILE 68 # SUP 1.96 QB ALA 42 - HN ILE 68 # SUP 0.02 Upper HA VAL 73 - HN VAL 94 3.28 10 0.81 1.97 + + + + ++ *+++ # peak 507 # SUP 7.33 HA ASN 89 - HN VAL 94 # SUP 1.37 Upper HB3 GLU- 75 - HN VAL 99 4.15 18 1.05 2.31 ++++++ ++++++ +*++++ # peak 536 # SUP 0.72 HN VAL 99 - HG2 GLN 102 # SUP 1.48 HN VAL 99 - HG3 GLN 102 # SUP 0.99 HB2 ASP- 28 - HN VAL 99 # SUP 0.19 Upper HN VAL 99 - QD1 ILE 101 5.30 10 0.57 1.36 ++ ++++ + *+ + # peak 541 # SUP 1.73 Upper HG2 PRO 59 - HN VAL 65 3.94 10 0.69 1.62 + +++ + *+++ + # peak 742 # SUP 1.54 QG2 ILE 48 - HN VAL 65 # SUP 0.72 HN VAL 65 - HG LEU 67 # SUP 0.09 Upper HN SER 27 - HA ILE 48 4.42 7 0.47 1.41 ++ + + + * + # peak 817 # SUP 2.40 Upper HN SER 27 - HB ILE 48 5.17 8 0.49 1.20 + + + * + +++ # peak 818 # SUP 0.75 Upper HA2 GLY 26 - HN ASP- 28 3.64 8 0.57 1.54 + + + ++ + * + # peak 824 # SUP 2.27 HA1 GLY 26 - HN ASP- 28 # SUP 1.56 Upper HA ASN 89 - HN GLY 92 3.69 11 0.66 1.41 + + + ++++++ * + # peak 1017 # SUP 2.96 HA VAL 73 - HN GLY 92 # SUP 1.35 Upper HA ASN 89 - HN GLY 92 5.50 7 0.38 1.30 + + + * + + + # peak 1023 # SUP 2.96 Upper QD1 ILE 48 - HN THR 61 4.82 6 0.43 1.48 + + +*+ + # peak 1044 # SUP 2.80 HG13 ILE 48 - HN THR 61 # SUP 1.30 HG12 ILE 48 - HN THR 61 # SUP 1.06 Upper HN LYS+ 20 - HA ASN 89 5.34 9 0.64 1.33 + +++ *+ ++ + # peak 1162 # SUP 2.37 HN LYS+ 20 - HB THR 95 # SUP 0.88 HN LYS+ 20 - HA ALA 93 # SUP 0.24 HN LYS+ 20 - HA LYS+ 44 # SUP 0.02 Upper HN THR 46 - HA ILE 48 5.13 19 1.23 1.61 +++++++++++++*++++ + # peak 1171 # SUP 1.40 Upper HN ILE 19 - HA ASN 89 5.01 8 0.47 1.15 +++ + * ++ + # peak 1176 # SUP 3.19 HN ILE 19 - HB3 SER 88 # SUP 0.75 Angle PSI LEU 17 116.00 146.00 6 4.18 16.98 + + + * + + Angle PHI ILE 19 239.00 273.00 8 6.35 20.81 + ++++ * ++ Angle PSI ILE 19 124.00 144.00 11 9.87 32.93 ++++ ++*++ + + Angle PHI LYS+ 20 204.00 242.00 8 6.28 35.40 + +++ * + + + Angle PSI LYS+ 20 128.00 162.00 6 4.36 17.94 *+ ++ + + Angle PHI PHE 21 237.00 261.00 14 7.33 16.73 +++ ++ ++++*++++ Angle PSI PHE 21 106.00 132.00 12 8.44 39.30 + +*++ ++++ +++ Angle PHI ASP- 25 248.00 276.00 6 4.35 13.62 + + + + *+ Angle PHI ASP- 28 210.00 256.00 8 6.05 22.04 + ++ + * +++ Angle PSI ASP- 28 127.00 157.00 7 5.33 22.30 ++ * + +++ Angle PSI ILE 29 109.00 149.00 8 4.72 20.79 + + ++ +++* Angle PSI PRO 31 128.00 150.00 15 10.57 26.65 +++++ +++ + +++ ++* Angle PHI LYS+ 32 205.00 253.00 8 5.15 16.49 *+ + ++ +++ Angle PSI LYS+ 32 137.00 157.00 13 10.23 34.22 ++ ++*+ +++ ++ ++ Angle PHI ALA 33 246.00 278.00 11 8.86 31.82 + ++++ ++ ++ *+ Angle PSI ALA 33 120.00 148.00 7 3.78 8.96 +++ + + +* Angle PSI PHE 34 116.00 164.00 6 4.93 26.55 + ++ * + + Angle PSI THR 38 113.00 153.00 7 3.67 16.04 + ++ *++ + Angle PHI SER 41 281.00 301.00 8 4.61 18.76 + + +++ + * + Angle PHI ALA 42 282.00 302.00 7 3.89 9.55 + + + + + *+ Angle PSI ALA 42 314.00 334.00 11 5.65 18.87 + +++++ + ++ + * Angle PHI LEU 43 283.00 303.00 11 5.81 17.48 ++ ++ *++ ++ + + Angle PSI LEU 43 314.00 338.00 8 4.59 14.98 ++ +++ + *+ Angle PHI LYS+ 44 263.00 301.00 7 3.56 17.21 + ++ + + * + Angle PSI LYS+ 44 314.00 10.00 8 5.78 29.48 ++ ++ + ++ * Angle PHI GLU- 45 283.00 303.00 9 5.97 30.63 + + * + ++ ++ + Angle PSI GLU- 45 311.00 337.00 17 18.94 43.00 +++++++ +++++ ++++* Angle PHI THR 46 286.00 306.00 13 11.69 57.02 ++++++ + ++ + +*+ Angle PSI THR 46 307.00 333.00 14 11.09 38.76 + +++ + ++++ *++++ Angle PHI VAL 47 286.00 306.00 18 20.05 46.95 ++++++*+++++++++ ++ Angle PSI VAL 47 304.00 324.00 7 5.94 28.52 + + * ++++ Angle PHI ILE 48 291.00 311.00 6 5.91 36.33 + + + * + + Angle PSI ILE 48 308.00 328.00 14 9.12 30.47 +++++ *+++ + + +++ Angle PSI TRP 51 110.00 138.00 14 12.28 26.52 +++++++ + ++ *++ + Angle PSI ARG+ 53 314.00 334.00 19 15.39 37.03 +++++++*++++ +++++++ Angle PHI GLU- 54 256.00 286.00 18 12.33 36.32 +++ +++*+++++ ++++++ Angle PSI GLU- 54 331.00 13.00 9 6.98 19.07 +*+ ++ + +++ Angle PHI THR 61 232.00 276.00 17 12.28 20.74 ++++++ ++ ++++++*++ Angle PHI VAL 62 289.00 309.00 7 3.89 11.46 + ++ ++ + * Angle PHI VAL 65 225.00 259.00 10 5.62 16.30 +++++ ++ + +* Angle PSI VAL 65 92.00 130.00 15 13.32 31.63 +++*++ +++ ++ ++ ++ Angle PHI LYS+ 66 235.00 281.00 16 12.49 25.74 +++++++++++ + +*++ Angle PSI LYS+ 66 118.00 152.00 14 13.77 31.65 ++++*+++ + + ++ + + Angle PHI LEU 67 223.00 259.00 16 12.00 26.94 ++++*+++ + +++++++ Angle PSI LEU 67 135.00 155.00 18 11.36 24.03 +++++++++++++ ++++* Angle PHI ILE 68 227.00 253.00 13 12.47 42.37 ++++ ++ ++ * ++++ Angle PSI ILE 68 110.00 146.00 7 3.87 21.20 + ++ + + * + Angle PSI SER 69 110.00 134.00 7 4.01 11.57 + + * ++ ++ Angle PHI LYS+ 72 235.00 261.00 7 4.26 11.62 + + + + + *+ Angle PSI LYS+ 72 116.00 150.00 11 6.23 17.61 ++*++ + +++ ++ Angle PHI VAL 73 244.00 278.00 9 6.66 29.83 + + * +++ + ++ Angle PSI VAL 73 107.00 137.00 10 6.53 27.16 + ++ + + ++*++ Angle PHI SER 85 256.00 276.00 6 2.77 7.46 ++ +* ++ Angle PSI SER 85 113.00 153.00 12 8.51 29.42 +++ + +++* + +++ Angle PHI LEU 90 254.00 298.00 8 5.28 21.89 + ++ * + ++ + Angle PSI LEU 90 119.00 151.00 11 6.83 22.96 ++ * + +++ +++ + Angle PSI GLY 92 349.00 11.00 7 4.59 20.81 + *++ + + + Angle PHI ALA 93 251.00 297.00 12 6.99 17.43 +* ++ ++++ + + ++ Angle PSI ALA 93 109.00 151.00 18 20.43 32.82 ++++++++++*+++++++ Angle PHI VAL 94 245.00 279.00 18 20.83 40.33 +++++++++++++++*++ Angle PSI VAL 94 119.00 147.00 12 14.58 41.95 +*+ +++ ++ ++ ++ Angle PSI THR 95 113.00 139.00 14 10.68 36.28 +++ +++ + +++ +*++ Angle PHI THR 96 246.00 294.00 13 8.49 20.98 + +++* + +++ ++++ Angle PSI THR 96 116.00 146.00 19 31.16 45.24 ++++++++++++++++* ++ Angle PHI MET 97 248.00 292.00 20 32.42 42.95 +++*++++++++++++++++ Angle PSI MET 97 120.00 166.00 16 11.15 27.96 ++++ ++ ++++++ ++*+ Angle PHI HIS+ 98 248.00 288.00 9 5.11 15.34 + + ++ + ++ *+ Angle PSI HIS+ 98 121.00 149.00 13 17.33 54.68 + + ++++*++ + + + + Angle PHI VAL 99 242.00 268.00 15 15.99 37.91 ++ ++ +*++++ +++++ Angle PSI VAL 99 121.00 143.00 15 11.65 32.13 ++ ++ +*+ ++ ++++++ Angle PHI ILE 100 227.00 273.00 9 6.91 33.65 +++ ++ +* + + Angle PSI ILE 100 113.00 143.00 16 12.73 26.86 ++++++ *++++++ + ++ Angle PHI ILE 101 252.00 274.00 17 11.84 29.27 ++*++++ ++++++++ + + Angle PSI ILE 101 107.00 131.00 10 6.30 26.65 ++*+++ + + ++ Angle PHI GLN 102 231.00 287.00 10 7.00 33.11 ++ + * +++ +++ Angle PSI GLN 102 122.00 152.00 11 12.01 33.69 +++ * +++++ ++ Angle PSI VAL 105 109.00 151.00 7 4.72 14.02 +++ + + + * 33 violated distance constraints. 77 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.60 +/- 1.31 A (4.01..8.51 A) Average heavy atom RMSD to mean : 6.21 +/- 1.30 A (4.51..8.99 A)