Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 111.36 55 118.9 2.26 58 46.9 0.64 53 760.1 31.15 2 113.10 63 120.8 2.42 40 40.9 0.66 51 738.0 32.72 3 114.62 60 121.1 2.52 47 43.5 0.72 49 712.1 30.02 4 117.23 61 121.5 2.24 66 51.3 0.83 55 809.1 35.48 5 117.40 64 122.9 2.45 52 46.5 0.67 49 717.2 41.46 6 117.85 62 126.1 2.12 61 49.5 0.56 63 785.7 33.58 7 118.12 60 122.0 2.62 57 44.7 0.60 52 771.7 40.31 8 118.65 62 126.9 2.29 53 46.0 0.65 38 682.7 41.64 9 118.96 61 125.4 2.88 56 45.0 0.64 52 753.1 41.23 10 119.67 60 121.4 2.75 55 49.0 0.74 61 782.2 39.61 11 119.85 69 123.9 2.55 58 47.4 0.66 59 737.3 31.00 12 119.87 62 124.3 2.55 70 48.9 0.69 52 758.0 40.26 13 120.41 67 127.7 2.46 42 45.9 0.77 54 772.5 41.05 14 120.77 73 130.8 2.42 51 44.7 0.64 52 717.8 33.14 15 121.06 65 124.6 2.97 53 42.9 0.65 50 730.9 37.88 16 121.48 59 124.1 2.79 63 50.7 0.83 56 783.1 35.47 17 121.56 64 125.6 2.35 59 48.5 0.69 46 777.6 40.78 18 122.01 59 123.6 2.28 62 46.3 0.71 54 802.2 39.58 19 122.24 70 131.1 2.02 59 48.5 0.72 49 758.9 39.72 20 123.66 68 129.2 2.31 68 51.3 0.59 60 831.4 37.47 Ave 118.99 63 124.6 2.46 57 46.9 0.68 53 759.1 37.18 +/- 3.05 4 3.3 0.24 8 2.8 0.07 5 35.6 3.88 Min 111.36 55 118.9 2.02 40 40.9 0.56 38 682.7 30.02 Max 123.66 73 131.1 2.97 70 51.3 0.83 63 831.4 41.64 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 HN GLN 17 - HA VAL 18 3.31 20 1.22 1.38 ++++++++*+++++++++++ # peak 284 # SUP 4.54 HN GLN 17 - HA VAL 70 # SUP 0.54 Upper HA ALA 20 - HN HIS 22 3.96 17 0.64 0.73 *+++++++++++ +++++ # peak 298 # SUP 1.09 Upper HN ILE 56 - HN ALA 57 3.30 10 0.46 1.19 * + + ++ + + ++ + # peak 401 # SUP 3.64 Upper HA ILE 56 - HN PHE 59 3.39 18 0.79 0.98 +* ++++++++++++++++ # peak 405 # SUP 1.06 Upper HN VAL 70 - QE PHE 72 4.52 9 0.57 0.90 *+ + ++ ++ + + # peak 428 # SUP 1.50 Upper HA PRO 68 - HN VAL 70 4.35 15 0.53 0.79 ++++ +++*+ +++++ + # peak 430 # SUP 1.05 Upper QG GLN 90 - HN MET 92 4.28 11 0.77 1.27 + +*++ ++ + ++ + # peak 738 # SUP 0.81 Upper HA VAL 70 - HN PHE 72 4.92 14 0.62 0.72 + ++++ + +++++++* # peak 851 # SUP 2.51 Upper HN LEU 71 - HG LEU 71 3.34 20 1.13 1.22 ++++++++++*+++++++++ # peak 855 # SUP 5.92 Upper HA LEU 67 - HN ASN 69 4.77 6 0.37 0.73 + + + ++* # peak 864 # SUP 2.61 Upper HN LYS+ 66 - HG LEU 67 3.48 15 0.79 1.22 ++++ ++* +++++++ + # peak 883 # SUP 3.76 Upper HB2 LEU 63 - HN LYS+ 65 4.17 14 0.64 0.80 + + ++ * + ++++ ++++ # peak 890 # SUP 1.89 Upper HN PHE 45 - QD1 ILE 89 4.44 12 0.61 0.84 ++ + + +*+ +++ + + # peak 970 # SUP 1.11 HN PHE 45 - QG2 VAL 83 # SUP 0.77 Upper HN ASN 35 - HA GLU- 36 4.18 20 0.74 0.80 *+++++++++++++++++++ # peak 1115 # SUP 3.84 Upper QE LYS+ 33 - HN ASN 35 3.25 19 0.79 0.97 ++++*++++++++++++ ++ # peak 1116 # SUP 2.91 Upper HB2 GLU- 25 - HN ASN 28 4.74 8 0.59 0.75 ++ + + ++ *+ # peak 1127 # SUP 1.10 Upper HA TRP 27 - HE1 TRP 27 4.96 20 1.03 1.17 +++++++++++++*++++++ # peak 1138 # SUP 2.70 Upper HN ILE 19 - QD1 LEU 71 3.54 18 0.73 1.00 +++ +++++++++++*++ + # peak 1190 # SUP 0.67 HN ILE 19 - QG1 VAL 70 # SUP 1.38 Upper HN CYS 21 - HG LEU 73 4.07 14 0.66 0.84 ++++++ ++ +* ++ + + # peak 1193 # SUP 1.93 HG12 ILE 19 - HN CYS 21 # SUP 1.77 Upper HN LYS+ 106 - QG1 VAL 107 4.90 12 0.60 1.14 + +*+++ + + ++ ++ # peak 1229 # SUP 2.60 Upper HB ILE 19 - HN LYS+ 74 4.69 9 0.55 0.75 + * ++ +++ + + # peak 1241 # SUP 1.91 Upper HG3 PRO 58 - HN PHE 60 3.43 19 0.73 0.94 +++++++ +++++++++++* # peak 1287 # SUP 0.91 QB GLU- 114 - HN THR 118 # SUP 0.83 HB2 LEU 115 - HN THR 118 # SUP 0.16 HN PHE 60 - HB2 LEU 115 # SUP 0.02 Upper HA THR 26 - HB THR 26 2.40 10 0.59 0.64 ++ ++ ++ ++ *+ # peak 166 # SUP 2.81 Upper HA LYS+ 99 - QD LYS+ 99 3.32 9 0.45 0.83 ++ ++ ++ + *+ # peak 1161 # SUP 5.82 Upper HA ILE 103 - QD1 ILE 103 3.03 7 0.30 0.79 + *+ + +++ # peak 1253 # SUP 5.44 Upper QB LYS+ 106 - HB VAL 108 3.44 18 0.82 1.23 +++++++ +*+++++++++ # peak 2228 # SUP 1.93 Upper HZ PHE 72 - HB VAL 75 4.15 20 2.46 2.97 ++++++++++++++*+++++ # peak 2233 # SUP 3.12 Upper HZ PHE 72 - QG1 VAL 75 3.33 18 1.13 1.51 ++ +++*++++ ++++++++ # peak 2235 # SUP 1.98 QD PHE 72 - QG1 VAL 75 # SUP 1.60 Upper QD PHE 45 - QG1 VAL 75 3.40 6 0.53 0.99 ++ + + * + # peak 2236 # SUP 2.31 Upper HA VAL 83 - HB2 ASP- 86 3.46 7 0.53 0.80 + + + *+ + + # peak 2382 # SUP 0.75 Upper HA VAL 24 - QD1 LEU 73 3.11 20 1.19 1.46 ++*+++++++++++++++++ # peak 2386 # SUP 0.93 Upper HA SER 82 - QB ALA 84 3.62 20 0.84 1.00 +++++++++++++++++++* # peak 2407 # SUP 2.08 Upper HA LEU 31 - QD1 LEU 73 3.85 8 0.54 0.98 ++ + + ++ + * # peak 2471 # SUP 0.98 HA LEU 31 - QD2 LEU 80 # SUP 0.67 HA LEU 31 - QG1 VAL 83 # SUP 0.02 HA LEU 31 - QD1 LEU 104 # SUP 0.02 Upper HB2 LYS+ 38 - HN THR 39 3.40 20 0.63 0.66 +++*++++++++++++++++ # peak 2530 # SUP 5.49 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.24 Upper HB VAL 41 - HB VAL 42 3.32 20 1.33 1.74 ++++++++++*+++++++++ # peak 2583 # SUP 0.02 HB VAL 42 - HB2 LEU 71 # SUP 0.02 HB VAL 42 - QB LYS+ 102 # SUP 0.02 HB VAL 42 - QB LYS+ 66 # SUP 0.02 QB LYS+ 66 - HB2 LYS+ 112 # SUP 0.02 Upper HB3 ASP- 44 - QD PHE 45 3.88 9 0.60 0.90 + ++* +++ + + # peak 2599 # SUP 3.77 Upper HD2 PRO 52 - HN ARG+ 54 3.71 18 0.79 1.01 ++++++*+++++++ ++ ++ # peak 2644 # SUP 1.79 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QB PHE 55 - QG1 ILE 56 4.12 14 0.86 1.56 +++* + +++ + +++++ # peak 2698 # SUP 3.65 HD2 ARG+ 54 - QG1 ILE 56 # SUP 0.61 Upper QB ALA 57 - HD3 PRO 58 3.22 9 0.51 0.78 *+ + + + + + ++ # peak 2713 # SUP 3.30 Upper HA PHE 60 - QD1 LEU 63 3.27 10 0.57 1.03 ++ + ++++ + +* # peak 2736 # SUP 3.08 HA PHE 60 - QD2 LEU 63 # SUP 1.97 HA PHE 60 - QD2 LEU 115 # SUP 0.56 Upper QB ALA 84 - HZ2 TRP 87 3.02 20 1.28 1.59 +++*++++++++++++++++ # peak 2748 # SUP 0.75 Upper QD1 LEU 63 - QB SER 117 3.72 15 0.96 1.57 ++++ + ++ +++++*++ # peak 2776 # SUP 1.20 QD1 LEU 63 - HA ALA 120 # SUP 0.10 QD1 LEU 63 - HA LYS+ 65 # SUP 0.40 QD1 LEU 63 - HB THR 94 # SUP 0.40 QD1 LEU 63 - HA LYS+ 121 # SUP 0.08 Upper QD PHE 60 - QD1 LEU 63 3.10 11 0.55 0.86 ++ + ++ ++ + ++ * # peak 2778 # SUP 1.27 QD1 LEU 63 - HN LYS+ 66 # SUP 1.22 QE PHE 59 - QD1 LEU 63 # SUP 0.43 QD PHE 60 - QD1 LEU 73 # SUP 1.45 Upper QD1 LEU 67 - HG2 PRO 68 3.22 9 0.57 0.88 * ++ + ++++ + # peak 2815 # SUP 2.49 Upper HB3 LEU 67 - HG2 PRO 68 2.66 20 1.28 1.49 +++++++++++*++++++++ # peak 2823 # SUP 3.22 HB ILE 19 - HB3 LEU 67 # SUP 0.02 Upper HB2 LEU 67 - HZ PHE 72 4.03 20 1.16 1.56 ++++++*+++++++++++++ # peak 2831 # SUP 1.93 Upper HB3 PHE 72 - QD2 LEU 73 3.59 20 0.78 1.16 ++++++++++++++++++*+ # peak 2880 # SUP 6.19 Upper HB3 LYS+ 74 - HN VAL 75 3.74 9 0.67 0.97 + + ++ + *+++ # peak 2899 # SUP 4.54 Upper HB2 TRP 87 - HE3 TRP 87 3.33 10 0.39 0.83 +*++ ++ ++ + + # peak 2950 # SUP 3.40 Upper HB3 TRP 87 - HE3 TRP 87 3.30 10 0.43 0.87 +*+ + + ++ +++ # peak 2951 # SUP 3.07 Upper HA ILE 89 - HN ALA 91 3.99 7 0.34 0.95 * ++ + + + + # peak 2960 # SUP 2.49 Upper HN PHE 45 - HB THR 94 4.27 12 0.66 1.14 + +++* ++ ++++ + # peak 3027 # SUP 3.30 Upper HB3 PHE 95 - QG2 VAL 107 3.98 9 0.54 0.95 + * ++ + + + ++ # peak 3039 # SUP 0.99 Upper HB3 PHE 95 - QD2 LEU 115 3.74 7 0.53 1.01 + + * + ++ + # peak 3040 # SUP 1.06 QD1 LEU 63 - HB3 PHE 95 # SUP 1.01 Upper QG1 VAL 42 - HB3 PHE 95 3.76 18 0.90 1.37 ++++++++++ +++++*+ + # peak 3041 # SUP 0.75 QB ALA 64 - HB3 PHE 95 # SUP 0.47 Upper HB2 PHE 97 - QD1 ILE 119 3.66 17 0.86 1.20 ++++++++*++ +++ +++ # peak 3069 # SUP 0.73 HB VAL 75 - HB2 PHE 97 # SUP 0.02 Upper HN LYS+ 102 - QG2 ILE 103 3.56 20 0.80 1.20 ++++++++++++++++++*+ # peak 3116 # SUP 3.00 Upper QG2 ILE 103 - HN LEU 104 3.52 6 0.31 0.82 + +* +++ # peak 3117 # SUP 5.42 Upper HG12 ILE 103 - HA LEU 104 3.86 13 0.62 1.09 + + +++++ *++++ + # peak 3119 # SUP 4.67 Upper HN ILE 103 - HG12 ILE 103 3.42 15 0.54 0.98 + + +++++*+++++ ++ # peak 3120 # SUP 7.26 Upper HN ILE 103 - HG13 ILE 103 4.02 13 0.68 1.03 * + +++++ +++++ + # peak 3130 # SUP 6.15 Upper QG1 VAL 107 - HB VAL 108 3.36 20 1.45 2.20 +*++++++++++++++++++ # peak 3185 # SUP 3.62 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HB3 ASP- 62 - HG3 LYS+ 112 4.03 19 1.04 1.45 ++++*+++++++++++++ + # peak 3218 # SUP 1.49 HG3 MET 96 - HG3 LYS+ 112 # SUP 0.61 Upper QE PHE 59 - QD2 LEU 115 2.92 7 0.32 0.83 +* + + ++ + # peak 3259 # SUP 2.90 HN PHE 59 - QD2 LEU 115 # SUP 0.56 Upper QD PHE 59 - HA THR 118 3.53 20 2.20 2.62 ++++++*+++++++++++++ # peak 3291 # SUP 1.54 Upper QB LYS+ 106 - QG2 THR 118 3.51 18 0.78 1.19 ++++++++++++++++ *+ # peak 3297 # SUP 1.33 HB3 PRO 58 - QG2 THR 118 # SUP 0.47 HB ILE 56 - QG2 THR 118 # SUP 0.02 Upper HA ILE 119 - QB ALA 120 3.91 19 0.81 0.91 ++++ +++++++++++*+++ # peak 3304 # SUP 5.13 HA ILE 119 - HD2 LYS+ 121 # SUP 3.22 Upper QD PHE 59 - HA ILE 119 3.32 20 1.88 2.36 ++++++++++*+++++++++ # peak 3305 # SUP 2.51 Upper HA GLN 116 - QD1 ILE 119 3.31 14 0.62 1.01 ++*++++ + ++ +++ + # peak 3323 # SUP 2.96 Upper QD1 ILE 119 - HN HIS 122 3.56 12 0.64 0.83 +++ ++ *+ + ++++ # peak 3326 # SUP 1.77 Upper QD PHE 45 - HB VAL 75 5.03 17 0.83 1.24 +++++ +++++*++++ ++ # peak 86 # SUP 0.75 Upper QD PHE 60 - QD2 LEU 73 4.66 10 0.60 1.19 ++ ++ +++++ * # peak 138 # SUP 1.47 QD1 ILE 56 - QD PHE 60 # SUP 0.02 Upper QD PHE 97 - QG1 VAL 107 4.68 7 0.41 0.94 ++ + + ++ * # peak 144 # SUP 0.99 Upper HN LEU 63 - QD PHE 72 5.50 13 0.66 0.89 ++++ ++* + ++ +++ # peak 176 # SUP 0.63 Upper HZ PHE 72 - HB3 LYS+ 74 5.13 18 0.80 0.99 + ++++++++++*++++++ # peak 203 # SUP 2.30 HG12 ILE 19 - HZ PHE 72 # SUP 1.90 QB ALA 61 - HZ PHE 72 # SUP 0.33 Upper HB2 ASP- 86 - HD1 TRP 87 4.72 8 0.57 0.73 * ++ + + + ++ # peak 225 # SUP 2.88 Angle PSI GLY 16 355.00 15.00 10 5.21 8.93 + + *++ + ++ + + Angle PSI VAL 18 119.00 141.00 17 8.01 14.38 +++++++++++++ ++ *+ Angle PSI ALA 20 109.00 143.00 20 14.83 20.71 ++*+++++++++++++++++ Angle PSI CYS 21 107.00 163.00 20 32.19 39.72 ++++++++++++++++++*+ Angle PHI VAL 24 294.00 314.00 15 6.49 9.72 +++*+++ ++ +++ +++ Angle PHI GLU- 25 288.00 308.00 15 6.12 11.53 +++ ++ + ++++++ ++ * Angle PSI GLU- 25 309.00 329.00 11 5.20 7.42 +* ++ + +++ ++ + Angle PHI LEU 31 285.00 305.00 13 5.56 8.92 + +++ + ++++ ++* + Angle PSI ALA 34 311.00 331.00 18 7.16 8.73 +*+++++++++++++++ + Angle PHI ASN 35 285.00 305.00 17 7.63 11.40 ++++ ++++++++++*++ Angle PSI LYS+ 38 25.00 51.00 17 6.19 8.17 ++ ++++++++++*++ ++ Angle PSI LEU 40 105.00 139.00 6 3.25 7.91 +* +++ + Angle PHI VAL 42 227.00 263.00 7 4.05 9.76 * + ++ + + + Angle PSI VAL 43 116.00 160.00 15 9.02 18.32 ++ ++ +++++++++ * + Angle PHI THR 46 205.00 237.00 7 4.32 11.28 + ++ + ++ * Angle PSI THR 46 149.00 177.00 15 7.00 14.62 +++++* + ++ ++++ ++ Angle PHI ALA 47 225.00 275.00 7 4.36 10.22 + + +++ *+ Angle PSI SER 48 322.00 342.00 6 3.36 7.94 ++ ++ +* Angle PSI PRO 52 313.00 329.00 10 5.23 12.82 ++ * ++ + +++ + Angle PHI CYS 53 288.00 308.00 16 8.19 14.14 + +++++ +++*++ + +++ Angle PSI CYS 53 308.00 328.00 6 3.66 9.38 + + + ++ * Angle PHI ARG+ 54 282.00 302.00 7 5.14 12.45 + + ++ + + * Angle PSI ARG+ 54 310.00 330.00 10 4.53 11.22 ++ + ++* + +++ Angle PSI PRO 58 317.00 327.00 8 5.56 19.72 + + ++ + *+ + Angle PHI PHE 59 280.00 300.00 20 11.39 19.84 +++++++++++++++++++* Angle PSI PHE 59 313.00 333.00 12 6.49 13.26 ++ ++++ + + ++ +* Angle PHI PHE 60 287.00 307.00 16 8.84 18.85 *+++ ++++ +++ +++++ Angle PSI PHE 60 306.00 326.00 6 2.77 10.57 ++ + + + * Angle PHI ALA 61 286.00 306.00 17 11.26 23.99 ++++ ++*+++ ++++ +++ Angle PHI LEU 63 287.00 307.00 20 11.68 19.03 +++++++++++++++*++++ Angle PHI ALA 64 286.00 306.00 19 10.50 16.59 +++++++ ++++*+++++++ Angle PSI ALA 64 307.00 327.00 10 5.47 10.77 *+ ++++ ++ + + Angle PHI LYS+ 65 281.00 301.00 19 13.87 24.55 +++++++ ++++*+++++++ Angle PHI LYS+ 66 264.00 294.00 15 8.04 17.43 +++++++ +++++++ * Angle PSI LYS+ 66 320.00 354.00 10 5.33 10.05 ++ + + +++* + + Angle PHI VAL 70 230.00 274.00 11 5.87 9.89 *+++ ++++ + + + Angle PSI VAL 70 114.00 134.00 19 11.01 17.54 +++++*++++++++ +++++ Angle PHI LEU 71 230.00 270.00 20 22.01 27.89 +++++*++++++++++++++ Angle PSI LEU 71 116.00 136.00 20 10.43 19.03 ++++++++*+++++++++++ Angle PHI LEU 73 225.00 253.00 15 7.45 14.44 +++ + +++++++ *+++ Angle PSI LEU 73 132.00 166.00 20 22.27 28.08 +++++++++++++++++*++ Angle PHI LYS+ 74 213.00 255.00 20 32.23 36.51 +++++++++++++++++*++ Angle PSI LYS+ 74 116.00 140.00 20 21.41 28.17 ++++++++++++++++*+++ Angle PHI VAL 75 228.00 266.00 8 4.81 10.55 + + + ++ ++* Angle PSI VAL 75 118.00 138.00 20 13.41 23.98 +++++++++++++++++*++ Angle PHI ASP- 76 248.00 290.00 18 13.73 22.34 ++ ++++++++++++++* + Angle PHI LYS+ 81 292.00 312.00 8 4.20 12.42 + + + + ++ *+ Angle PSI SER 82 316.00 336.00 19 8.87 12.71 +++++++ +++++++*++++ Angle PSI VAL 83 303.00 323.00 14 6.49 9.41 +++++++ ++++ +*+ Angle PHI SER 85 285.00 305.00 6 3.90 7.12 + + + +*+ Angle PSI SER 85 309.00 329.00 20 8.75 10.54 +++++++++++++++*++++ Angle PHI ALA 91 230.00 276.00 20 9.12 13.27 +*++++++++++++++++++ Angle PSI ALA 91 120.00 154.00 20 33.37 38.44 ++++++++*+++++++++++ Angle PHI MET 92 226.00 270.00 20 33.94 41.64 +++++++*++++++++++++ Angle PSI MET 92 103.00 165.00 11 9.98 22.47 + +*++ ++ + ++ + Angle PSI PRO 93 128.00 154.00 10 9.42 22.73 ++++ + + * + ++ Angle PHI THR 94 210.00 250.00 9 5.49 16.39 ++++ + + * + + Angle PSI PHE 95 122.00 144.00 13 6.68 14.24 + +++++ +++ ++ *+ Angle PHI LYS+ 99 206.00 226.00 8 3.64 8.38 ++ ++ *++ + Angle PHI LYS+ 102 232.00 258.00 13 6.98 14.76 ++ +* + ++++ +++ + Angle PSI LYS+ 102 131.00 163.00 7 4.01 14.12 + + + ++*+ Angle PHI ASP- 105 199.00 229.00 8 4.73 13.93 + + + ++ + + * Angle PHI VAL 108 242.00 276.00 17 9.71 21.37 + +++++++++ ++++++* Angle PSI VAL 108 116.00 140.00 8 4.52 11.36 + + + + + + + * Angle PSI ASP- 113 312.00 332.00 12 5.36 13.14 + + + ++ ++++ ++* Angle PHI LEU 115 286.00 306.00 6 3.17 9.14 ++ + + + * Angle PSI LEU 115 307.00 327.00 20 13.53 23.66 +++++++*++++++++++++ Angle PSI SER 117 308.00 328.00 7 4.20 13.06 + + * + ++ + Angle PHI THR 118 282.00 302.00 6 2.38 10.31 + + * + + + Angle PHI ILE 119 291.00 311.00 16 8.14 13.03 ++++++* ++++ +++++ 76 violated distance constraints. 70 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.90 +/- 0.16 A (0.64..1.23 A) Average heavy atom RMSD to mean : 1.34 +/- 0.12 A (1.16..1.59 A)