Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 59.77 31 56.1 1.56 39 38.4 0.48 40 599.7 37.92 2 63.79 23 55.6 1.79 35 36.5 0.54 43 688.0 45.42 3 64.77 28 56.9 1.62 43 40.4 0.55 39 649.1 39.19 4 67.40 30 61.9 1.63 46 39.7 0.53 50 702.1 34.86 5 70.77 33 59.9 1.58 37 39.5 0.46 50 757.0 36.71 6 74.45 34 58.2 1.92 46 43.8 0.63 49 720.9 35.54 7 76.04 33 58.7 1.66 63 47.1 0.72 45 712.6 36.88 8 76.41 27 60.5 1.91 64 49.8 0.59 47 690.4 31.47 9 78.02 34 67.2 1.65 73 52.6 0.59 45 634.4 27.22 10 78.86 37 61.2 1.70 58 48.1 0.67 44 683.4 35.54 11 79.83 42 68.6 1.74 58 46.5 0.62 43 639.8 38.76 12 80.96 41 65.9 1.69 68 51.7 0.63 56 731.4 31.66 13 81.30 40 65.6 1.79 52 47.5 0.63 50 747.0 31.82 14 82.09 35 66.1 2.16 60 47.6 0.62 50 651.3 41.00 15 82.11 32 63.5 1.92 45 43.7 0.67 48 828.8 43.97 16 86.65 32 66.3 2.08 81 53.1 0.66 46 721.7 41.12 17 87.65 38 67.2 1.55 65 47.9 0.70 47 791.9 34.33 18 89.12 38 69.0 2.05 75 51.5 0.58 53 778.8 36.33 19 89.65 39 67.7 1.79 78 52.5 0.56 47 810.8 51.21 20 91.70 39 73.9 1.72 73 53.5 0.75 54 870.3 40.11 Ave 78.07 34 63.5 1.77 58 46.6 0.61 47 720.5 37.55 +/- 8.85 5 4.9 0.17 14 5.2 0.07 4 69.0 5.31 Min 59.77 23 55.6 1.55 35 36.5 0.46 39 599.7 27.22 Max 91.70 42 73.9 2.16 81 53.5 0.75 56 870.3 51.21 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 ASN 89 - QG1 VAL 94 5.50 6 0.37 1.48 + + * +++ # peak 294 # SUP 1.26 HA ASN 15 - QG1 VAL 94 # SUP 0.02 Upper HB VAL 99 - QG2 ILE 100 4.47 9 0.49 1.09 + + * +++ + ++ # peak 781 # SUP 0.94 HB3 MET 97 - QG2 ILE 100 # SUP 0.20 HB3 ARG+ 22 - QG2 ILE 100 # SUP 0.02 Upper HA ARG+ 53 - HB3 GLU- 54 4.69 11 0.62 0.90 + + + +* + + ++ ++ # peak 938 # SUP 2.31 Upper HG LEU 17 - HA LEU 90 4.47 7 0.49 1.65 + *+ + +++ # peak 1152 # SUP 3.08 HB3 LEU 17 - HA LEU 90 # SUP 2.49 Upper QD1 ILE 48 - HB3 LEU 67 4.39 9 0.52 1.09 + + + + +* +++ # peak 1153 # SUP 2.71 Upper HA ASN 89 - HA ALA 91 5.50 20 1.30 1.63 +++++++++++++++*++++ # peak 1245 # SUP 2.80 Upper HA ASN 89 - HD2 PRO 104 2.69 15 1.19 1.91 +++++ +*++++ + + ++ # peak 1301 # SUP 6.98 Upper HA ASN 89 - HD3 PRO 104 3.89 13 0.63 1.08 +++++ +++ *+ + + + # peak 1325 # SUP 5.43 Upper HB3 LYS+ 72 - HN VAL 94 5.19 6 0.40 2.16 + + ++* + # peak 1924 # SUP 4.15 HB3 LYS+ 72 - HN VAL 105 # SUP 0.30 Upper HB3 GLU- 18 - HG LEU 74 5.33 6 0.30 1.03 ++ ++ * + # peak 2148 # SUP 4.17 HB2 GLN 16 - HG LEU 74 # SUP 1.35 Upper HG LEU 17 - HG LEU 74 4.56 9 0.55 1.47 + ++ + + + +*+ # peak 2630 # SUP 4.23 HG LEU 17 - QG2 ILE 29 # SUP 0.61 HG LEU 17 - HG12 ILE 29 # SUP 0.29 Upper HB2 LEU 67 - HB ILE 68 5.50 8 0.40 1.00 + + ++* +++ # peak 3333 # SUP 6.67 Upper HB3 GLU- 45 - HN LYS+ 66 5.50 14 0.68 1.13 +++++*++ ++++ + + # peak 3502 # SUP 0.77 HB3 GLU- 45 - HN GLU- 54 # SUP 0.02 HB2 GLU- 45 - HN LYS+ 66 # SUP 0.02 Upper HN LEU 43 - HB ILE 68 5.50 7 0.38 0.85 ++ + + + * + # peak 3695 # SUP 3.58 HB ILE 68 - HN LYS+ 72 # SUP 0.31 Upper HA ILE 68 - QB ALA 70 5.50 12 0.55 1.01 +++ ++ +* +++++ # peak 3811 # SUP 1.24 Upper HN LYS+ 66 - HB2 LEU 67 4.55 8 0.42 1.15 +*+ + +++ + # peak 25 # SUP 1.68 Upper HA ASN 89 - HN GLN 102 4.86 9 0.63 1.49 + + *+ ++ + ++ # peak 45 # SUP 4.33 HA GLU- 18 - HN GLN 102 # SUP 1.76 HA VAL 73 - HN GLN 102 # SUP 0.87 Upper HN MET 97 - HA HIS+ 98 4.30 15 0.76 1.15 +++++ ++++*++ +++ # peak 71 # SUP 1.78 HA ALA 33 - HN MET 97 # SUP 0.24 Upper HA VAL 73 - HN THR 95 3.57 9 0.78 2.08 + ++++ + + + * # peak 91 # SUP 6.14 HA ASN 89 - HN THR 95 # SUP 1.52 Upper HA VAL 73 - HN THR 96 3.48 18 1.10 2.10 ++++++++ ++++*++ +++ # peak 185 # SUP 3.23 HN LEU 17 - HA ASN 89 # SUP 2.78 HN LEU 17 - HA VAL 73 # SUP 2.36 Upper HB2 GLN 16 - HN GLU- 18 4.57 6 0.46 1.40 + ++++ * # peak 200 # SUP 3.48 HN GLU- 18 - HB VAL 94 # SUP 1.16 HB2 ARG+ 84 - HN GLU- 107 # SUP 0.33 Upper HN VAL 73 - HB2 GLU- 75 3.76 16 0.93 1.65 + ++++++ + ++++++*+ # peak 218 # SUP 0.66 HN VAL 73 - HG3 PRO 104 # SUP 0.65 Upper HN LEU 67 - HG LEU 74 5.03 10 0.73 2.05 ++++ + ++ + *+ # peak 279 # SUP 1.57 HN LEU 67 - QG2 THR 95 # SUP 0.02 Upper HN ALA 93 - HA PRO 104 4.09 14 0.79 1.32 +++ +++ ++++++ * + # peak 291 # SUP 1.07 HA ASN 89 - HN ALA 93 # SUP 1.96 HA LEU 90 - HN ALA 93 # SUP 1.63 HA VAL 73 - HN ALA 93 # SUP 1.51 Upper HA ASN 89 - HN ALA 93 5.01 7 0.45 1.42 + *+ + + + + # peak 296 # SUP 1.96 HA ALA 11 - HN ALA 93 # SUP 0.66 HA VAL 73 - HN ALA 93 # SUP 1.51 Upper HN ILE 68 - HN ALA 70 5.01 13 0.82 1.56 *+ +++ + +++ + + ++ # peak 460 # SUP 0.99 HN ILE 68 - HN HIS+ 98 # SUP 0.02 Upper QB ALA 91 - HN VAL 94 4.25 9 0.54 1.49 + ++ +* ++++ # peak 506 # SUP 0.98 HG LEU 74 - HN VAL 94 # SUP 1.93 HG13 ILE 19 - HN VAL 94 # SUP 0.34 Upper HG2 GLN 16 - HN VAL 99 4.18 10 0.58 1.37 ++ ++++ *+ ++ # peak 536 # SUP 0.63 HG3 GLN 16 - HN VAL 99 # SUP 0.99 HN VAL 99 - HG2 GLN 102 # SUP 0.49 HB3 GLU- 75 - HN VAL 99 # SUP 0.10 Upper HA ASN 89 - HN VAL 105 3.32 6 0.32 1.12 ++ * + + + # peak 555 # SUP 7.52 HA VAL 73 - HN VAL 94 # SUP 7.00 HA VAL 73 - HN VAL 105 # SUP 1.92 HA SER 88 - HN VAL 105 # SUP 1.73 HA ASN 89 - HN VAL 94 # SUP 2.16 Upper HA ASN 89 - HN THR 106 4.93 10 0.59 1.39 + ++ +++ ++ + * # peak 702 # SUP 3.48 Upper HN GLY 30 - HN LYS+ 32 5.50 17 0.90 1.36 +++ +++++++*++++ ++ # peak 919 # SUP 1.34 Upper HA ASN 89 - HN GLY 92 3.71 10 0.56 1.29 +++ + + +*+ + + # peak 1017 # SUP 2.97 HA ALA 11 - HN GLY 92 # SUP 0.80 HA GLU- 12 - HN GLY 92 # SUP 0.15 HA VAL 73 - HN GLY 92 # SUP 0.55 Upper HN GLY 71 - QG2 VAL 94 4.23 6 0.36 1.02 + + + + *+ # peak 1074 # SUP 1.72 QD1 ILE 19 - HN GLY 71 # SUP 0.81 HG12 ILE 19 - HN GLY 71 # SUP 0.39 Upper HN ARG+ 53 - HB3 GLU- 54 4.03 13 0.69 1.27 + *++ +++++++++ # peak 1099 # SUP 2.61 HN ARG+ 53 - HB3 GLU- 56 # SUP 0.24 Angle PHI LEU 17 229.00 273.00 12 6.00 13.83 +++*+++ + ++ ++ Angle PSI LEU 17 116.00 146.00 13 6.61 16.75 ++++ + ++*++++ + Angle PSI ILE 19 124.00 144.00 6 2.91 8.24 +* + + ++ Angle PSI LYS+ 20 128.00 162.00 6 2.69 8.27 + + + *+ + Angle PSI PHE 21 106.00 132.00 11 5.75 16.01 + ++* + +++ + + + Angle PHI ARG+ 22 225.00 267.00 6 3.26 13.25 * + + + ++ Angle PSI ILE 29 109.00 149.00 8 4.26 12.31 ++ * ++ ++ + Angle PSI PRO 31 128.00 150.00 18 12.35 22.08 +++++*+ ++++++++++ + Angle PSI THR 38 113.00 153.00 8 3.98 8.53 + + + +++ +* Angle PHI VAL 40 282.00 302.00 6 5.38 21.00 * ++ + + + Angle PHI SER 41 281.00 301.00 10 6.36 23.77 + +* ++ + +++ + Angle PHI ALA 42 282.00 302.00 11 5.84 17.55 +++ *+ + +++ ++ Angle PSI ALA 42 314.00 334.00 16 9.80 24.23 +++++ *+++ ++ ++++ + Angle PHI LEU 43 283.00 303.00 10 6.14 17.99 ++++ + *+ +++ Angle PSI LEU 43 314.00 338.00 8 5.83 21.82 ++ + ++ *+ + Angle PHI LYS+ 44 263.00 301.00 12 6.81 17.76 + ++ *+++ +++++ Angle PSI LYS+ 44 314.00 10.00 10 6.08 22.92 + ++ + ++ +++* Angle PHI GLU- 45 283.00 303.00 15 7.39 14.17 +++ +++*+++++++ + Angle PSI GLU- 45 311.00 337.00 10 5.12 12.97 + + + + + *+++ + Angle PHI THR 46 286.00 306.00 7 3.81 19.11 ++ ++ * ++ Angle PHI VAL 47 286.00 306.00 20 17.46 27.47 ++++++++++++*+++++++ Angle PSI VAL 47 304.00 324.00 8 4.58 14.17 + + + + + + *+ Angle PHI ILE 48 291.00 311.00 7 3.19 8.58 + ++ + +* + Angle PSI ILE 48 308.00 328.00 9 4.80 11.02 + ++ + *++ + + Angle PSI TRP 51 110.00 138.00 18 13.48 20.86 ++++ +++++++++++*+ + Angle PHI ARG+ 53 285.00 305.00 9 5.16 12.57 + + +* ++++ + Angle PSI ARG+ 53 314.00 334.00 16 8.68 30.84 + ++*++ ++++++++ + + Angle PHI GLU- 54 256.00 286.00 14 11.63 31.62 + + *++ ++++++++ + Angle PHI THR 61 232.00 276.00 7 3.55 12.22 + + + + ++ * Angle PSI VAL 65 92.00 130.00 6 2.96 7.12 + + +++* Angle PHI LYS+ 66 235.00 281.00 15 7.75 20.46 ++++* + + +++++++ + Angle PSI LYS+ 66 118.00 152.00 19 16.12 32.43 +++++*++ +++++++++++ Angle PHI LEU 67 223.00 259.00 20 14.76 21.95 ++++++++++++++*+++++ Angle PSI LEU 67 135.00 155.00 19 13.91 22.30 +++++++ ++++++++++*+ Angle PHI ILE 68 227.00 253.00 13 10.92 38.76 +++ +++ +*+ + + ++ Angle PSI ILE 68 110.00 146.00 11 6.13 16.32 ++ +*+ + ++ + ++ Angle PSI SER 69 110.00 134.00 17 11.38 20.38 + +++++++++* ++ ++++ Angle PHI LYS+ 72 235.00 261.00 6 4.30 19.08 + *+ +++ Angle PSI LYS+ 72 116.00 150.00 9 7.30 37.91 ++ + + + + +*+ Angle PHI VAL 73 244.00 278.00 10 10.50 51.21 + +++ +++ + +* Angle PSI VAL 73 107.00 137.00 11 9.09 31.11 ++ ++ +++ ++*+ Angle PHI ASN 76 276.00 300.00 7 4.10 11.04 + + +* + + + Angle PSI THR 79 148.00 174.00 7 3.75 8.83 + * + ++ ++ Angle PHI LYS+ 81 287.00 307.00 10 6.15 16.92 + +++++ ++ +* Angle PHI LEU 90 254.00 298.00 17 8.99 15.46 +++++ * + ++++++++++ Angle PSI LEU 90 119.00 151.00 18 16.43 34.33 ++++++++++++ ++ *+++ Angle PHI GLY 92 77.00 97.00 7 2.94 11.84 + *+ ++ + + Angle PSI GLY 92 349.00 11.00 12 5.72 12.05 +++++ + *+ + + + + Angle PHI ALA 93 251.00 297.00 19 15.85 26.68 +++++++++++*+++++ ++ Angle PSI ALA 93 109.00 151.00 15 11.81 25.70 +++++++*+ ++ ++ + + Angle PHI VAL 94 245.00 279.00 15 10.63 21.79 ++++++ ++ +*+ +++ + Angle PSI VAL 94 119.00 147.00 15 18.33 41.00 ++++++++ +++* +++ Angle PSI THR 95 113.00 139.00 12 10.54 36.33 + +++++ ++ ++ + * Angle PHI THR 96 246.00 294.00 16 12.74 28.16 ++ ++++++++++++ +* Angle PSI THR 96 116.00 146.00 18 15.97 28.10 + ++++*++++++++ ++++ Angle PHI MET 97 248.00 292.00 18 22.01 41.12 + ++++++++++ ++*++++ Angle PSI MET 97 120.00 166.00 12 13.34 43.97 + ++ ++++++* + + Angle PHI HIS+ 98 248.00 288.00 16 11.78 26.38 + + +++ +++ *+++++++ Angle PSI HIS+ 98 121.00 149.00 20 24.87 45.42 +*++++++++++++++++++ Angle PHI VAL 99 242.00 268.00 18 21.51 39.27 +++ +++++++++ +++++* Angle PSI VAL 99 121.00 143.00 19 23.92 43.63 +*+++++++++++ ++++++ Angle PHI ILE 100 227.00 273.00 14 13.78 37.45 ++ + ++++ ++ +++ +* Angle PSI ILE 100 113.00 143.00 10 7.21 28.02 + ++++ + + +* + Angle PHI ILE 101 252.00 274.00 7 5.19 23.29 + + + + + *+ Angle PSI ILE 101 107.00 131.00 7 4.69 17.54 + + + * +++ Angle PHI GLN 102 231.00 287.00 10 8.60 26.11 ++ + ++ + *+++ Angle PSI GLN 102 122.00 152.00 17 15.01 36.88 + +++* ++++++++++++ Angle PHI VAL 105 255.00 287.00 6 3.97 12.99 + + + * + + Angle PSI VAL 105 109.00 151.00 18 17.44 31.82 ++++++++++++*+ + +++ 34 violated distance constraints. 69 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.73 +/- 0.68 A (1.75..4.08 A) Average heavy atom RMSD to mean : 3.26 +/- 0.69 A (2.40..4.68 A)