Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 105.39 18 99.2 3.16 29 31.8 0.72 51 841.6 51.86 2 106.11 23 111.6 1.98 47 44.9 0.73 57 870.5 31.82 3 107.74 20 107.1 2.35 39 37.1 0.68 51 823.3 40.16 4 117.06 26 119.7 2.48 51 42.8 0.59 52 800.9 42.72 5 124.63 22 120.7 2.07 55 45.0 0.60 56 978.2 67.02 6 125.07 28 118.3 2.40 45 48.5 0.59 69 999.1 46.14 7 127.44 25 116.4 2.56 40 44.5 0.54 59 966.3 68.13 8 130.14 24 120.6 3.39 62 47.4 0.72 60 1024.3 64.74 9 130.46 17 116.2 2.25 73 62.7 0.85 62 1029.2 38.64 10 132.53 25 132.5 2.31 72 50.5 0.55 64 918.1 43.69 11 133.40 27 126.7 2.16 85 58.9 0.74 63 932.2 38.68 12 133.83 26 133.0 2.19 67 48.0 0.54 62 949.6 46.20 13 133.95 26 126.2 2.17 54 48.5 0.60 64 972.1 49.25 14 135.62 30 128.5 2.47 59 49.7 0.50 71 1116.5 44.02 15 135.81 23 129.6 2.16 46 45.2 0.55 65 1014.2 54.48 16 136.04 21 118.8 2.37 51 45.9 0.66 63 1017.4 56.23 17 137.08 25 126.9 2.09 66 50.3 0.63 70 1114.9 50.29 18 137.66 26 127.6 2.50 36 36.1 0.64 51 931.7 65.00 19 138.42 22 118.5 3.36 52 48.5 0.67 64 1070.0 50.49 20 139.07 26 130.5 2.36 68 51.7 0.64 52 923.2 40.21 Ave 128.37 24 121.4 2.44 55 46.9 0.64 60 964.7 49.49 +/- 10.63 3 8.5 0.40 14 6.8 0.08 6 86.1 10.14 Min 105.39 17 99.2 1.98 29 31.8 0.50 51 800.9 31.82 Max 139.07 30 133.0 3.39 85 62.7 0.85 71 1116.5 68.13 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 HN GLN 17 - HA VAL 18 3.31 10 0.91 1.72 *++ + ++ + +++ # peak 284 # SUP 4.72 HN GLN 17 - HA VAL 70 # SUP 0.02 HN GLN 17 - HA LYS+ 33 # SUP 0.02 HN GLN 17 - HA GLU- 29 # SUP 0.02 Upper HA ALA 20 - HN HIS 22 3.95 14 0.96 1.27 ++++*+++ ++++++ # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 3.99 18 1.82 2.47 +++++++++++++ ++*++ # peak 328 # SUP 2.19 HN THR 23 - HA LEU 71 # SUP 0.02 Upper HN VAL 42 - HA PHE 45 3.31 13 1.46 3.39 ++ +++*+ +++ +++ # peak 364 # SUP 0.89 HN VAL 42 - HA ASP- 78 # SUP 0.52 Upper HN LEU 71 - HN LEU 73 4.61 16 1.42 2.23 +++ +++*++++++ +++ # peak 435 # SUP 3.36 HN ILE 19 - HN LEU 71 # SUP 1.49 HN VAL 42 - HN LEU 71 # SUP 0.34 Upper HA LEU 71 - HN LEU 73 4.37 18 1.68 2.13 +++ +++++++++++*++ + # peak 443 # SUP 2.23 HA VAL 43 - HN LEU 73 # SUP 0.51 HA ASN 69 - HN LEU 73 # SUP 0.17 Upper HA GLU- 36 - HN THR 39 4.41 17 1.55 2.56 + ++++*++++++ ++ +++ # peak 1042 # SUP 1.99 HN THR 39 - HA ALA 124 # SUP 0.02 Upper HN GLN 30 - HG LEU 31 4.33 6 0.55 1.30 + + + ++* # peak 1080 # SUP 5.34 HN GLN 30 - QD2 LEU 73 # SUP 0.02 Upper HN ASN 35 - HA GLU- 36 4.18 6 0.83 1.10 *+ + ++ + # peak 1115 # SUP 3.97 Upper HN VAL 42 - HN ASP- 44 4.33 9 0.92 2.25 + + + * + ++ + + # peak 1206 # SUP 1.90 HN ASP- 44 - HN LEU 73 # SUP 0.75 HN ASP- 44 - HN LYS+ 106 # SUP 0.11 Upper HZ PHE 72 - HB VAL 75 4.21 9 1.00 2.50 ++ ++ + + +*+ # peak 2233 # SUP 2.33 Upper HN THR 46 - QG2 THR 77 3.51 12 1.09 2.17 +++++ + + +*+ ++ # peak 2251 # SUP 2.75 HN LYS+ 74 - QG2 THR 77 # SUP 0.02 Upper HB2 ASN 28 - HN GLN 30 3.30 17 1.01 1.46 ++*+++++++++ + + +++ # peak 2439 # SUP 3.71 HB2 ASN 28 - HE1 HIS 122 # SUP 0.02 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 Upper HA PHE 55 - QG2 ILE 56 3.43 6 0.57 1.73 + + ++ +* # peak 2494 # SUP 4.24 QG2 ILE 56 - HA ALA 110 # SUP 0.70 Upper HN SER 37 - HB2 LYS+ 38 3.86 16 1.13 1.61 ++ +++ ++++++++ *++ # peak 2529 # SUP 5.17 Upper HB2 LYS+ 38 - HN THR 39 3.45 8 0.85 1.22 + + + +* +++ # peak 2530 # SUP 6.29 HN GLU- 36 - HB2 LYS+ 38 # SUP 1.00 Upper HB VAL 41 - HB VAL 42 3.36 19 1.59 2.17 +++ ++++++++*+++++++ # peak 2583 # SUP 4.16 HB VAL 42 - HB2 LEU 71 # SUP 0.55 Upper HA PHE 55 - QD1 ILE 56 3.15 7 0.75 1.20 + ++ ++ * + # peak 2691 # SUP 3.86 QD1 ILE 56 - HA ALA 110 # SUP 1.45 Upper QB ALA 120 - HN LEU 123 2.87 20 1.15 1.39 +++++++++++*++++++++ # peak 2751 # SUP 1.48 QB ALA 120 - HN ALA 124 # SUP 0.23 Upper QG2 VAL 70 - HN LEU 73 3.91 7 0.66 1.57 + ++* + + + # peak 2859 # SUP 2.36 HN ILE 19 - QG2 VAL 70 # SUP 0.75 HN VAL 42 - QG2 VAL 70 # SUP 0.02 Upper HA VAL 70 - HB2 PHE 72 3.81 9 0.86 1.97 + + *+ +++++ # peak 2882 # SUP 1.09 HB2 SER 37 - HB2 PHE 72 # SUP 0.60 HA VAL 18 - HB2 PHE 72 # SUP 0.02 HB2 PHE 72 - HA GLN 116 # SUP 0.02 HA LYS+ 33 - HB2 PHE 72 # SUP 0.02 Upper HA VAL 70 - HB3 PHE 72 3.95 13 1.28 2.48 + *+ ++ +++++++ + # peak 2883 # SUP 1.09 HB2 SER 37 - HB3 PHE 72 # SUP 0.45 HA LYS+ 33 - HB3 PHE 72 # SUP 0.02 HB3 PHE 72 - HA GLN 116 # SUP 0.02 HA1 GLY 16 - HB3 PHE 72 # SUP 0.02 Upper HG12 ILE 103 - HA LEU 104 3.91 11 1.04 1.83 + ++++ ++*+ + + # peak 3119 # SUP 4.64 Upper QG1 VAL 107 - HB VAL 108 3.40 7 0.63 1.49 + ++ + + + * # peak 3185 # SUP 3.31 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 HG2 PRO 58 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HG12 ILE 119 3.95 20 1.12 1.41 ++++++++++++++++*+++ # peak 3289 # SUP 5.77 Upper HN VAL 41 - QB LEU 98 3.56 12 0.94 1.76 + ++ +++++* +++ # peak 3376 # SUP 2.59 QD2 LEU 40 - HB3 LYS+ 99 # SUP 1.31 HB3 LYS+ 99 - QG2 ILE 103 # SUP 1.19 HB VAL 75 - HB3 LYS+ 99 # SUP 0.02 HG3 LYS+ 74 - HB3 LYS+ 99 # SUP 0.02 QD1 LEU 67 - HB3 LYS+ 99 # SUP 0.02 Angle PSI GLY 16 355.00 15.00 8 4.28 9.08 + + +++ +* + Angle PSI VAL 18 119.00 141.00 10 5.73 20.84 ++ ++ + +++*+ Angle PHI ILE 19 240.00 280.00 10 6.57 31.82 +* + ++ +++++ Angle PSI ILE 19 114.00 146.00 6 3.61 15.68 * +++ + + Angle PHI ALA 20 250.00 278.00 11 6.99 23.67 * ++ +++ + +++ + Angle PSI ALA 20 109.00 143.00 17 8.34 13.94 ++++++++*+++ +++++ Angle PSI CYS 21 107.00 163.00 20 21.41 40.21 +++++++++++++++++++* Angle PHI VAL 24 294.00 314.00 6 3.66 13.08 + + * ++ + Angle PHI GLU- 25 288.00 308.00 9 4.73 9.37 +++ ++++ * + Angle PSI ASN 28 310.00 330.00 14 7.36 16.39 ++ +++++++ + * +++ Angle PSI GLU- 29 312.00 332.00 10 5.15 10.90 + +++++ + + + * Angle PHI GLN 30 286.00 306.00 12 7.40 17.67 +++ + + + + + + ++* Angle PSI GLN 30 307.00 327.00 7 4.46 21.55 + + ++++ * Angle PHI LEU 31 285.00 305.00 13 8.49 18.99 ++ +++ ++++ ++*+ Angle PSI LEU 31 310.00 330.00 8 4.91 16.40 + + + ++ *++ Angle PHI LYS+ 33 286.00 306.00 8 3.80 9.74 +++ + *++ + Angle PSI LYS+ 33 307.00 327.00 8 4.23 15.67 + + +++++ * Angle PHI ALA 34 284.00 304.00 7 4.02 12.85 + + + ++ + * Angle PSI ALA 34 311.00 331.00 6 3.56 13.58 ++ + *+ + Angle PHI ASN 35 285.00 305.00 8 3.91 12.36 + + +* + ++ + Angle PSI GLU- 36 317.00 337.00 15 11.14 23.67 + +++ +++++*++ +++ Angle PSI SER 37 350.00 10.00 7 6.42 35.64 ++ + + ++ * Angle PSI LYS+ 38 25.00 51.00 9 6.05 17.62 + + *+++++ + Angle PHI THR 39 230.00 288.00 14 10.83 31.72 ++ +++++ ++* ++++ Angle PSI THR 39 117.00 143.00 10 6.56 35.19 + +++ ++ + ++ * Angle PHI LEU 40 256.00 292.00 7 4.96 30.23 + + + + ++ * Angle PSI LEU 40 105.00 139.00 10 8.06 26.85 + ++++* ++ ++ Angle PHI VAL 41 234.00 270.00 7 5.21 23.68 + + *+ + ++ Angle PSI VAL 41 111.00 145.00 12 11.28 39.06 + +++++++ *++ + Angle PHI VAL 42 227.00 263.00 14 17.78 51.86 *++ ++ +++ ++++ ++ Angle PSI VAL 42 110.00 132.00 13 13.14 41.20 + ++++++ + ++ *++ Angle PHI VAL 43 228.00 266.00 16 16.62 57.24 ++++++++ + +++ +*++ Angle PSI VAL 43 116.00 160.00 16 22.53 67.02 ++++*+++ +++++ ++ + Angle PHI ASP- 44 239.00 279.00 15 17.40 65.00 + + ++++++++ + +*++ Angle PSI ASP- 44 102.00 128.00 10 7.79 22.45 ++++ * + +++ + Angle PHI PHE 45 239.00 285.00 15 13.93 38.64 ++++++ +* + ++++++ Angle PSI PHE 45 119.00 145.00 12 9.19 21.73 + ++ * +++ ++ +++ Angle PHI THR 46 205.00 237.00 12 7.54 32.35 +++++++* + + + + Angle PSI THR 46 149.00 177.00 8 6.59 26.33 + ++ ++ * ++ Angle PHI ALA 47 225.00 275.00 9 6.05 19.11 + ++ + ++ * ++ Angle PSI PRO 52 313.00 329.00 6 4.06 19.58 +*++ + + Angle PHI CYS 53 288.00 308.00 7 3.83 12.34 +*++ +++ Angle PSI CYS 53 308.00 328.00 8 3.59 9.61 + +++ + * ++ Angle PSI ARG+ 54 310.00 330.00 8 5.90 27.68 + ++ +++ *+ Angle PSI PRO 58 317.00 327.00 8 5.92 19.65 + +++ + + *+ Angle PHI PHE 59 280.00 300.00 10 6.53 17.83 + + +++ ++*+ + Angle PSI PHE 59 313.00 333.00 8 4.85 14.44 + + * + + +++ Angle PHI PHE 60 287.00 307.00 7 3.90 14.48 ++ + *+ + + Angle PHI ALA 61 286.00 306.00 7 3.72 14.93 + + * + ++ + Angle PSI LEU 63 306.00 326.00 10 5.53 13.52 + + +++*++ + + Angle PHI ALA 64 286.00 306.00 6 3.78 13.94 + +* + + + Angle PSI ALA 64 307.00 327.00 15 6.78 17.21 +++ +++*+++ ++ +++ Angle PSI LYS+ 66 320.00 354.00 6 3.47 17.78 + ++ + *+ Angle PSI VAL 70 114.00 134.00 11 8.16 31.40 ++ + + ++ * +++ + Angle PHI LEU 71 230.00 270.00 10 5.59 17.25 +++ + +++++* Angle PSI LEU 71 116.00 136.00 20 31.67 68.13 ++++++*+++++++++++++ Angle PHI PHE 72 237.00 271.00 16 13.19 30.18 ++ +++++++++*++++ Angle PSI PHE 72 123.00 143.00 18 25.41 48.39 ++++ + ++++++++*++++ Angle PHI LEU 73 225.00 253.00 19 27.63 56.23 +++++++++++++++*++ + Angle PSI LEU 73 132.00 166.00 20 31.08 60.99 ++++++*+++++++++++++ Angle PHI LYS+ 74 213.00 255.00 20 33.28 57.10 ++++++*+++++++++++++ Angle PSI LYS+ 74 116.00 140.00 20 21.41 42.72 +++*++++++++++++++++ Angle PHI VAL 75 228.00 266.00 12 9.96 34.19 + ++*+++ + +++ + Angle PSI VAL 75 118.00 138.00 16 12.06 25.01 ++ +* ++ +++++++ +++ Angle PHI ASP- 76 248.00 290.00 12 10.67 36.75 + *+++ + ++ +++ + Angle PSI ASP- 76 96.00 136.00 15 16.55 42.83 ++++*+ + + +++++ ++ Angle PHI THR 77 288.00 308.00 15 9.78 24.03 +++++ +++ + +++*+ + Angle PSI THR 77 321.00 349.00 12 8.82 19.81 ++++++ ++++* + Angle PHI ASP- 78 280.00 304.00 14 13.33 35.84 +++ +++++++*++ + Angle PSI ASP- 78 314.00 352.00 6 3.39 14.85 + + *++ + Angle PHI LYS+ 81 292.00 312.00 6 4.11 11.36 + *+ +++ Angle PSI LYS+ 81 311.00 331.00 6 3.81 21.18 +* + + + + Angle PHI SER 82 280.00 300.00 8 4.88 21.04 * ++ + ++ + + Angle PSI VAL 83 303.00 323.00 8 4.98 14.93 + + + + * + ++ Angle PHI SER 85 285.00 305.00 8 3.80 12.06 *++ +++ ++ Angle PSI SER 85 309.00 329.00 8 4.27 8.87 ++ + + +* ++ Angle PSI ASP- 86 324.00 344.00 12 5.59 14.82 + + ++++ ++++ * + Angle PHI TRP 87 253.00 289.00 7 3.67 13.69 + + ++ + * + Angle PSI PRO 93 128.00 154.00 8 5.28 20.83 ++ + + + * ++ Angle PHI THR 94 210.00 250.00 7 6.26 29.62 + + + + ++* Angle PSI THR 94 127.00 161.00 8 4.81 17.59 ++ * ++ ++ + Angle PHI PHE 95 232.00 254.00 7 5.08 19.33 ++ *+ + ++ Angle PSI PHE 95 122.00 144.00 12 10.94 50.49 + + +++ + + +++*+ Angle PHI MET 96 214.00 250.00 8 6.50 24.73 + + + ++ +*+ Angle PHI PHE 97 224.00 258.00 9 4.24 11.17 + + + +++ * + + Angle PHI ASP- 105 199.00 229.00 9 5.70 22.98 + * +++ ++++ Angle PSI ASP- 105 136.00 156.00 10 5.11 15.81 + ++++ + +* ++ Angle PHI LYS+ 106 200.00 244.00 7 3.73 16.61 + ++++*+ Angle PSI LYS+ 106 129.00 157.00 7 6.65 26.86 + ++ +*++ Angle PHI VAL 107 216.00 244.00 12 6.61 24.08 ++ ++ + +++*+++ Angle PSI LYS+ 111 112.00 174.00 10 5.88 20.64 ++ + + + *+ + + + Angle PSI LYS+ 112 310.00 334.00 6 3.04 10.86 + + + ++ * Angle PSI GLU- 114 310.00 330.00 11 6.06 15.95 + + + +*+ ++++ + Angle PHI LEU 115 286.00 306.00 6 3.42 15.56 + +* + ++ Angle PSI LEU 115 307.00 327.00 6 3.33 12.72 + +* + + + Angle PHI GLN 116 286.00 306.00 9 6.17 19.28 + ++ + + *++ + 26 violated distance constraints. 96 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 7.96 +/- 2.11 A (5.39..12.29 A) Average heavy atom RMSD to mean : 8.42 +/- 2.07 A (5.85..12.57 A)