Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 98.97 55 110.2 2.54 46 39.1 0.56 36 620.6 42.00 2 99.61 45 109.4 2.71 34 34.7 0.58 45 649.9 40.49 3 100.90 50 110.3 2.45 41 36.5 0.58 49 719.6 40.40 4 101.11 49 108.9 2.44 37 34.6 0.49 40 670.3 42.16 5 102.15 53 113.0 2.69 41 40.9 0.69 43 634.1 39.28 6 102.19 51 113.6 2.64 30 36.4 0.47 34 667.8 42.84 7 102.21 48 107.9 2.43 49 38.1 0.52 41 704.0 40.05 8 102.46 59 115.4 2.74 40 40.4 0.50 44 612.3 42.28 9 102.49 50 106.8 2.78 40 36.3 0.58 47 659.1 42.64 10 102.91 49 114.5 2.01 56 42.3 0.54 43 658.3 39.28 11 102.99 45 110.2 2.77 34 35.2 0.61 41 675.9 40.74 12 103.16 59 119.5 2.51 46 41.8 0.58 41 585.4 41.49 13 103.27 49 115.6 2.28 39 37.0 0.46 43 693.3 41.88 14 103.39 54 110.9 2.69 59 44.7 0.64 46 651.1 40.74 15 103.54 51 111.8 2.56 40 37.4 0.50 38 619.9 39.60 16 103.60 52 109.7 2.45 45 37.8 0.46 47 729.1 42.50 17 103.99 52 115.1 2.74 55 46.0 0.62 46 629.1 38.77 18 104.06 48 108.3 2.35 48 40.4 0.56 41 714.5 41.41 19 104.75 51 111.6 2.27 51 39.9 0.60 48 763.7 43.49 20 105.05 50 110.0 2.65 44 37.0 0.62 42 651.6 47.31 Ave 102.64 51 111.6 2.53 44 38.8 0.56 43 665.5 41.47 +/- 1.51 4 3.1 0.20 7 3.1 0.06 4 43.5 1.87 Min 98.97 45 106.8 2.01 30 34.6 0.46 34 585.4 38.77 Max 105.05 59 119.5 2.78 59 46.0 0.69 49 763.7 47.31 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 GLY 16 - HA VAL 18 3.53 13 0.68 1.07 +++ ++ + + + +* +++ # peak 279 # SUP 0.92 HN GLY 16 - HA VAL 70 # SUP 0.30 Upper HN GLN 17 - HA VAL 18 3.30 20 1.26 1.41 ++++++*+++++++++++++ # peak 284 # SUP 4.56 HN GLN 17 - HA VAL 70 # SUP 0.53 Upper HG3 GLN 116 - HN SER 117 4.21 10 0.44 0.88 + + + *+++ ++ + # peak 617 # SUP 4.79 Upper QD2 LEU 40 - HN PHE 97 4.33 11 0.54 0.92 + ++* ++ +++ ++ # peak 718 # SUP 1.05 HN PHE 97 - QG2 ILE 103 # SUP 1.21 Upper QG GLN 90 - HN MET 92 4.26 14 0.77 1.04 ++++ + ++* +++ + ++ # peak 738 # SUP 0.81 Upper HN LEU 73 - HB3 LYS+ 74 3.71 19 0.77 1.24 +++++++++*++++ +++++ # peak 842 # SUP 3.94 HB VAL 42 - HN LEU 73 # SUP 1.95 Upper HN LYS+ 66 - HG LEU 67 3.46 17 0.76 1.05 ++++++ +++*++ ++ +++ # peak 883 # SUP 3.75 Upper HN ALA 57 - HB3 PRO 58 4.30 11 0.64 0.90 +++++ + *++++ # peak 929 # SUP 4.10 Upper HN THR 46 - QG1 VAL 75 4.56 9 0.47 0.88 +* ++ + ++ + + # peak 965 # SUP 1.06 Upper HN ASN 35 - HA GLU- 36 4.16 20 0.76 0.84 +++++++++++*++++++++ # peak 1115 # SUP 3.84 Upper QE LYS+ 33 - HN ASN 35 3.23 19 0.80 0.95 ++++++++* ++++++++++ # peak 1116 # SUP 2.90 Upper HA TRP 27 - HE1 TRP 27 4.94 20 1.10 1.27 *+++++++++++++++++++ # peak 1138 # SUP 2.70 Upper HN CYS 21 - HG LEU 73 4.04 9 0.52 1.13 +++ + * + + + + # peak 1193 # SUP 1.69 HG12 ILE 19 - HN CYS 21 # SUP 1.79 Upper HB3 LEU 115 - HE21 GLN 116 4.70 10 0.52 1.04 + + + *+++ ++ + # peak 1219 # SUP 3.53 Upper HN ASP- 78 - HB3 LEU 80 4.36 9 0.56 0.71 ++ ++ + * + + + # peak 1243 # SUP 0.51 Upper HG3 PRO 58 - HN PHE 60 3.42 19 0.77 0.95 *+++++++++++++++++ + # peak 1287 # SUP 0.91 QB GLU- 114 - HN THR 118 # SUP 1.01 HB2 LEU 115 - HN THR 118 # SUP 0.14 Upper HA ILE 19 - HG13 ILE 19 3.44 8 0.32 0.69 + ++ + * + ++ # peak 88 # SUP 4.75 Upper HA THR 26 - HB THR 26 2.40 7 0.56 0.67 * + + + + + + # peak 166 # SUP 2.81 Upper HA LYS+ 74 - HG3 LYS+ 74 3.07 8 0.53 0.88 + + * + ++ + + # peak 855 # SUP 5.27 Upper HA LYS+ 74 - QE LYS+ 74 2.83 7 0.40 0.98 *+ + + + + + # peak 857 # SUP 4.62 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 8 0.41 1.33 + *+ + + ++ + # peak 877 # SUP 4.97 Upper HA LYS+ 99 - QD LYS+ 99 3.28 9 0.38 0.81 + ++* +++ + + # peak 1161 # SUP 5.82 Upper HA ILE 103 - QD1 ILE 103 2.99 6 0.35 1.08 + *+ + + + # peak 1253 # SUP 5.44 Upper QD PHE 45 - HB VAL 75 3.75 7 0.50 0.91 * ++ ++ + + # peak 2232 # SUP 1.35 Upper HZ PHE 72 - HB VAL 75 4.11 20 2.50 2.78 ++++++++*+++++++++++ # peak 2233 # SUP 3.07 Upper HZ PHE 72 - QG1 VAL 75 3.29 10 0.66 1.44 ++*++ ++ + ++ # peak 2235 # SUP 1.96 QD PHE 72 - QG1 VAL 75 # SUP 1.61 Upper QD PHE 45 - QG1 VAL 75 3.37 11 0.51 1.04 ++ * +++ ++++ + # peak 2236 # SUP 2.42 Upper HE3 TRP 27 - QG2 VAL 75 3.56 9 0.45 1.00 +* + +++ + + + # peak 2242 # SUP 0.75 QG2 VAL 75 - QE PHE 95 # SUP 0.02 Upper QD PHE 45 - HB3 PRO 93 4.10 15 0.82 1.34 + ++++ + *++ ++++++ # peak 2260 # SUP 1.22 Upper HB VAL 42 - HA PHE 72 3.78 6 0.28 0.95 * + + + + + # peak 2269 # SUP 1.22 Upper HA VAL 18 - HA ALA 64 3.78 7 0.28 0.90 + + * + + + + # peak 2309 # SUP 0.75 HA VAL 18 - HB2 PHE 72 # SUP 0.02 Upper HB2 LYS+ 38 - HN THR 39 3.37 20 0.67 0.74 +*++++++++++++++++++ # peak 2530 # SUP 5.63 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.24 Upper HB3 ASP- 44 - QD PHE 45 3.84 19 0.90 1.36 ++++++++++++++*++ ++ # peak 2599 # SUP 3.55 Upper QD1 LEU 67 - HG2 PRO 68 3.18 9 0.53 0.81 +++ * + ++ + + # peak 2815 # SUP 2.49 Upper HB3 LEU 67 - HG2 PRO 68 2.63 20 1.32 1.53 ++*+++++++++++++++++ # peak 2823 # SUP 3.16 HB ILE 19 - HB3 LEU 67 # SUP 0.02 Upper HB2 LEU 67 - HZ PHE 72 3.99 20 1.20 1.46 ++++*+++++++++++++++ # peak 2831 # SUP 2.05 Upper HB VAL 70 - HZ PHE 72 3.77 20 1.62 2.05 ++++++++++++++*+++++ # peak 2854 # SUP 2.99 Upper QB ALA 64 - HB2 PHE 72 3.63 7 0.48 1.66 + + + + + * + # peak 2879 # SUP 2.81 Upper HB3 PHE 72 - QD2 LEU 73 3.55 19 0.76 1.10 ++++ +++++++++++++*+ # peak 2880 # SUP 6.19 Upper QB ALA 64 - HB3 PHE 72 3.61 6 0.29 1.22 + + + + * + # peak 2881 # SUP 3.29 Upper HA VAL 70 - HB2 PHE 72 3.72 7 0.51 1.46 * + + + + + + # peak 2882 # SUP 1.84 HA VAL 18 - HB2 PHE 72 # SUP 0.02 Upper HA VAL 70 - HB3 PHE 72 3.85 20 1.82 2.32 +++++*++++++++++++++ # peak 2883 # SUP 1.83 Upper HB3 LYS+ 74 - HN VAL 75 3.70 13 0.69 1.02 +++ ++ + + + *+ +++ # peak 2899 # SUP 4.52 Upper HB3 TRP 87 - HE3 TRP 87 3.27 20 0.88 0.90 +++++++++++*++++++++ # peak 2951 # SUP 3.07 Upper HB2 PHE 45 - HB THR 94 3.51 9 0.60 0.77 + + + + ++ +* + # peak 3024 # SUP 2.96 Upper HN PHE 45 - HB THR 94 4.22 8 0.55 0.81 *+ + +++ + + # peak 3027 # SUP 3.30 HB THR 94 - HN ALA 110 # SUP 0.23 Upper QG1 VAL 42 - HB3 PHE 95 3.72 8 0.53 0.94 ++ + + * + + + # peak 3041 # SUP 0.75 Upper QD1 ILE 89 - HB2 MET 96 3.92 6 0.52 0.80 + + + + * + # peak 3054 # SUP 1.50 Upper HB2 PHE 97 - QD1 ILE 119 3.62 11 0.62 0.91 *+ ++++ + ++++ # peak 3069 # SUP 1.50 Upper HB3 PHE 97 - QD1 ILE 119 3.44 10 0.63 0.94 + +++ + + + ++ * # peak 3070 # SUP 1.50 Upper HN LYS+ 102 - QG2 ILE 103 3.53 20 0.78 1.07 +++++++++*++++++++++ # peak 3116 # SUP 2.99 Upper HG12 ILE 103 - HA LEU 104 3.82 16 0.72 1.34 + +++* ++ +++++++++ # peak 3119 # SUP 4.66 Upper HN ILE 103 - HG12 ILE 103 3.38 16 0.72 1.34 + ++++ ++ +++++++*+ # peak 3120 # SUP 7.26 Upper HN ILE 103 - HG13 ILE 103 3.98 12 0.63 1.09 ++++ + + +++++ * # peak 3130 # SUP 6.15 Upper QG1 VAL 107 - HB VAL 108 3.32 14 0.74 1.11 ++ ++ ++*++ + +++ + # peak 3185 # SUP 3.31 Upper HB3 ASP- 62 - HG2 LYS+ 112 3.83 18 0.94 1.49 +++++++++*++ + +++++ # peak 3217 # SUP 0.74 HG3 MET 96 - HG2 LYS+ 112 # SUP 0.63 Upper QE PHE 95 - HB2 LEU 115 3.67 7 0.47 0.91 + + * + + + + # peak 3249 # SUP 1.50 Upper HA ILE 119 - QB ALA 120 3.87 20 0.88 0.95 ++++*+++++++++++++++ # peak 3304 # SUP 4.95 HA ILE 119 - HD2 LYS+ 121 # SUP 2.51 Upper HA GLN 116 - QD1 ILE 119 3.28 16 0.73 0.98 + +++++++ ++*++++ + # peak 3323 # SUP 2.96 Upper HN GLN 116 - HG3 GLN 116 3.81 7 0.27 0.70 +++* + + + # peak 3387 # SUP 7.67 HG3 GLN 116 - HN THR 118 # SUP 1.12 Upper HN GLU- 25 - HD1 TRP 27 5.26 7 0.54 0.94 + + ++ * ++ # peak 48 # SUP 2.31 Upper QD PHE 60 - QD2 LEU 73 4.41 7 0.46 1.14 + * + + +++ # peak 138 # SUP 1.44 QD1 ILE 56 - QD PHE 60 # SUP 0.02 Upper QD PHE 59 - HA ILE 119 5.12 19 1.20 1.50 +++++++++++++*++++ + # peak 150 # SUP 0.02 QD PHE 59 - HA THR 118 # SUP 0.02 QD PHE 59 - HA2 GLY 109 # SUP 0.02 Upper QE PHE 72 - HB3 LYS+ 74 4.47 13 0.66 1.02 +++ ++ + + + *+ +++ # peak 193 # SUP 1.96 HG12 ILE 19 - QE PHE 72 # SUP 1.87 QB ALA 61 - QE PHE 72 # SUP 0.24 Upper HG12 ILE 19 - HZ PHE 72 4.85 20 1.95 2.45 +++++++++++++++*++++ # peak 203 # SUP 1.87 HZ PHE 72 - HB3 LYS+ 74 # SUP 2.31 Upper HZ PHE 72 - HB VAL 75 3.98 17 0.86 1.45 +++++ ++ *++++ +++++ # peak 204 # SUP 3.07 HZ PHE 72 - QD1 ILE 119 # SUP 0.45 Angle PSI GLY 16 355.00 15.00 7 4.82 14.58 + + + * + + + Angle PHI GLN 17 211.00 267.00 12 5.54 12.65 +++ + + * + ++ +++ Angle PSI GLN 17 129.00 171.00 10 5.05 12.46 +++ + + * + + ++ Angle PHI VAL 18 244.00 280.00 7 2.73 6.40 ++* + + + + Angle PSI ILE 19 114.00 146.00 9 4.74 13.29 + + + *++ ++ + Angle PHI ALA 20 250.00 278.00 13 7.09 14.30 ++* ++ + + + ++ +++ Angle PSI ALA 20 109.00 143.00 11 5.04 9.43 ++++ + ++ +* + + Angle PHI CYS 21 229.00 291.00 6 2.96 7.76 ++ + + + * Angle PSI ALA 34 311.00 331.00 18 7.20 9.13 ++++++*++ ++ +++++++ Angle PHI ASN 35 285.00 305.00 16 6.86 9.27 ++ +++ *++ ++++++++ Angle PSI LYS+ 38 25.00 51.00 14 5.90 9.06 + +++ +++*++ ++++ Angle PSI VAL 43 116.00 160.00 20 17.14 26.61 ++++*+++++++++++++++ Angle PSI CYS 53 308.00 328.00 20 9.80 15.02 +++++*++++++++++++++ Angle PHI ARG+ 54 282.00 302.00 19 10.15 14.05 +++++*++++ +++++++++ Angle PSI ARG+ 54 310.00 330.00 8 4.46 9.76 * ++ ++ ++ + Angle PSI PRO 58 317.00 327.00 6 2.83 8.17 ++ * + + + Angle PHI PHE 59 280.00 300.00 18 8.32 14.86 ++ ++++++++++++*+++ Angle PHI ALA 61 286.00 306.00 6 3.11 9.83 ++++ * + Angle PHI ASP- 62 286.00 306.00 8 3.86 9.22 + + + *+ + + + Angle PSI LEU 63 306.00 326.00 12 9.27 22.58 *++ + + + +++ +++ Angle PHI ALA 64 286.00 306.00 19 8.20 15.42 ++++++++++++*++++++ Angle PSI ALA 64 307.00 327.00 13 6.22 12.79 * ++ ++++++++++ Angle PHI LYS+ 65 281.00 301.00 19 11.98 21.27 +++++++++++*+++++++ Angle PHI LYS+ 66 264.00 294.00 10 5.04 9.01 +++++ + + + +* Angle PSI LYS+ 66 320.00 354.00 11 5.21 10.13 +++ + ++++ +*+ Angle PSI VAL 70 114.00 134.00 11 7.00 15.62 + * + ++++ ++ ++ Angle PHI LEU 71 230.00 270.00 15 18.63 31.15 +++ ++ + + ++*+++++ Angle PSI LEU 71 116.00 136.00 20 27.58 33.79 +++++++++++++*++++++ Angle PSI PHE 72 123.00 143.00 20 19.87 29.89 +++++++++*++++++++++ Angle PHI LEU 73 225.00 253.00 20 14.99 30.14 ++++*+++++++++++++++ Angle PSI LEU 73 132.00 166.00 20 23.45 36.52 ++++++*+++++++++++++ Angle PHI LYS+ 74 213.00 255.00 20 22.14 31.89 +++++++++++++++++*++ Angle PSI LYS+ 74 116.00 140.00 14 10.34 22.13 +++ ++ ++* + ++ +++ Angle PSI VAL 75 118.00 138.00 15 16.13 33.45 ++++++ +++ + ++ *++ Angle PHI ASP- 76 248.00 290.00 19 15.40 27.95 ++++++++++++++++*++ Angle PSI ASP- 76 96.00 136.00 10 4.13 8.57 ++++ + * + + + + Angle PHI ASP- 78 280.00 304.00 10 5.18 11.48 ++* ++ + + ++ + Angle PHI LYS+ 81 292.00 312.00 13 6.28 13.58 +* + +++++ ++ + ++ Angle PSI SER 82 316.00 336.00 6 3.51 8.83 ++ + + * + Angle PSI ASP- 86 324.00 344.00 7 3.17 8.00 + +*+ + ++ Angle PHI ALA 91 230.00 276.00 20 11.01 15.27 +++++++++++++++++++* Angle PSI ALA 91 120.00 154.00 20 36.23 47.31 +++++++++++++++++++* Angle PHI MET 92 226.00 270.00 20 39.41 43.49 ++++++++++++++++++*+ Angle PSI MET 92 103.00 165.00 14 11.60 18.07 ++++ + +++ +++ + *+ Angle PSI PRO 93 128.00 154.00 11 5.08 15.29 ++ + ++ ++ ++ + * Angle PSI THR 94 127.00 161.00 7 3.77 6.94 +*++ + + + Angle PSI PHE 95 122.00 144.00 16 8.07 13.39 +*+ + ++ ++++++++++ Angle PHI LYS+ 102 232.00 258.00 15 6.73 15.40 +++ +++ * +++ +++++ Angle PSI LYS+ 102 131.00 163.00 6 3.16 11.96 +++ + + * Angle PSI VAL 107 121.00 145.00 16 7.69 11.74 +++ + ++++ +++ +++*+ Angle PHI LYS+ 111 236.00 278.00 10 4.42 9.02 + + + +++ + * ++ Angle PSI ASP- 113 312.00 332.00 6 4.22 13.35 + + ++ + * Angle PSI LEU 115 307.00 327.00 18 10.15 17.14 ++++++++++ ++++*++ + 66 violated distance constraints. 53 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.80 +/- 0.15 A (0.61..1.07 A) Average heavy atom RMSD to mean : 1.22 +/- 0.14 A (1.01..1.47 A)