Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.16 71 21.2 0.87 4 9.3 0.29 9 231.7 26.49 2 11.40 79 21.4 0.61 2 10.6 0.27 10 277.1 27.04 3 11.89 82 22.3 0.84 3 10.7 0.32 12 283.6 29.34 4 12.63 73 22.8 0.80 6 13.2 0.27 16 267.8 25.60 5 12.81 91 24.7 0.65 4 11.5 0.33 13 311.4 28.61 6 12.97 95 25.3 0.57 4 12.8 0.32 12 257.5 28.52 7 13.06 92 24.3 0.89 5 11.9 0.27 14 271.3 28.24 8 13.38 92 26.2 0.56 2 14.1 0.24 12 278.6 29.62 9 13.42 88 25.1 0.54 8 13.3 0.31 10 289.6 29.33 10 13.46 92 25.6 0.60 4 12.6 0.45 13 287.5 28.13 11 13.67 97 25.8 0.59 6 12.2 0.25 10 268.0 33.80 12 13.79 88 24.3 0.59 7 13.4 0.40 12 280.2 31.56 13 13.84 87 24.0 0.52 8 13.7 0.37 13 292.5 32.80 14 13.91 76 23.5 0.88 12 13.8 0.35 11 263.2 27.84 15 13.92 83 23.0 0.62 12 14.0 0.39 14 286.0 30.86 16 14.08 84 24.3 0.67 8 15.4 0.28 12 273.0 30.85 17 14.14 96 26.7 0.67 5 13.5 0.31 16 302.2 31.70 18 14.31 98 28.4 0.68 2 11.8 0.28 17 290.7 29.93 19 14.35 90 25.3 0.66 8 14.2 0.35 17 280.4 31.38 20 14.50 86 26.6 0.90 4 12.4 0.27 17 295.5 27.52 Ave 13.33 87 24.5 0.68 6 12.7 0.32 13 279.4 29.46 +/- 0.93 8 1.8 0.12 3 1.4 0.05 2 16.9 2.10 Min 11.16 71 21.2 0.52 2 9.3 0.24 9 231.7 25.60 Max 14.50 98 28.4 0.90 12 15.4 0.45 17 311.4 33.80 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA GLU- 25 - HN THR 26 3.30 20 0.34 0.34 ++++++++++++*+++++++ # peak 323 # SUP 4.84 Upper HA ALA 20 - HN THR 23 4.26 6 0.20 0.90 ++ + + + * # peak 328 # SUP 1.07 Upper HN THR 23 - HB THR 26 3.97 9 0.09 0.14 ++*+ +++ + + # peak 329 # SUP 2.73 Upper HA ILE 56 - HN PHE 59 3.62 19 0.27 0.44 +++++++++++ +*++++++ # peak 405 # SUP 0.75 Upper HA PRO 68 - HN VAL 70 4.65 8 0.09 0.29 *+ +++ ++ + # peak 430 # SUP 1.07 Upper HA LEU 71 - HN LEU 73 4.67 20 0.38 0.56 +++++++++++++++++*++ # peak 443 # SUP 1.05 HA VAL 43 - HN LEU 73 # SUP 0.38 Upper HA TRP 87 - HN ILE 89 4.67 6 0.05 0.19 + + + + +* # peak 494 # SUP 0.24 HA ASP- 86 - HN ILE 89 # SUP 0.59 Upper HN GLN 90 - HA ALA 91 4.15 20 0.26 0.32 ++++++++++++++++*+++ # peak 496 # SUP 3.27 Upper HG3 GLN 116 - HN SER 117 4.52 10 0.13 0.45 ++ +* ++ ++ ++ # peak 617 # SUP 4.66 Upper HN GLN 116 - HG2 GLN 116 4.04 13 0.13 0.26 +* +++ ++ ++ ++++ # peak 620 # SUP 5.68 Upper HN LYS+ 106 - QG2 THR 118 5.07 6 0.07 0.18 +* + +++ # peak 650 # SUP 1.54 Upper HN LYS+ 112 - HG3 LYS+ 112 3.71 6 0.06 0.29 ++ +++ * # peak 682 # SUP 5.81 Upper HN LEU 98 - QD2 LEU 104 4.50 6 0.08 0.23 +* + + + + # peak 711 # SUP 0.76 Upper HN MET 96 - QD2 LEU 115 5.00 20 0.24 0.51 ++++++++++++++++++*+ # peak 725 # SUP 0.81 Upper QD1 ILE 89 - HN MET 96 4.85 20 0.26 0.32 ++*+++++++++++++++++ # peak 726 # SUP 1.50 Upper QD1 ILE 89 - HN GLN 90 4.80 13 0.14 0.33 ++ + ++++++*+++ # peak 760 # SUP 5.12 Upper HN TRP 87 - HB3 TRP 87 3.53 11 0.11 0.17 ++ + * + +++ +++ # peak 772 # SUP 3.37 Upper QD2 LEU 80 - HN LYS+ 81 4.50 11 0.11 0.30 ++ +*+ + ++ + + + # peak 801 # SUP 4.46 Upper HA LEU 67 - HN ASN 69 5.09 7 0.08 0.25 + + +++ + * # peak 864 # SUP 2.61 Upper HN LEU 67 - HG LEU 67 3.75 13 0.14 0.33 ++ + + ++++ +*+ ++ # peak 877 # SUP 4.70 Upper HB2 LEU 63 - HN LYS+ 65 4.45 20 0.33 0.44 ++*+++++++++++++++++ # peak 890 # SUP 1.89 Upper HN LEU 63 - HG LEU 63 3.59 8 0.13 0.37 + ++ ++ + + * # peak 906 # SUP 6.97 Upper HN ALA 57 - HB3 PRO 58 4.61 20 0.47 0.52 +++++++++++++*++++++ # peak 929 # SUP 4.10 Upper HN ALA 47 - QB CYS 50 4.32 7 0.10 0.43 + ++ + *++ # peak 958 # SUP 1.74 Upper HN PHE 45 - QD1 ILE 89 4.74 7 0.07 0.18 + + + + + + * # peak 970 # SUP 1.02 HN PHE 45 - QG2 VAL 83 # SUP 0.88 Upper HN CYS 50 - HN CYS 53 5.20 10 0.11 0.27 + ++ ++ ++ *++ # peak 973 # SUP 0.99 Upper HN VAL 43 - HA MET 96 4.99 12 0.13 0.30 ++* +++ + ++++ + # peak 1011 # SUP 1.50 Upper QB ALA 34 - HN LEU 40 4.10 17 0.16 0.26 +*+++ ++ ++++++++ ++ # peak 1038 # SUP 1.53 Upper HN GLN 30 - HG LEU 31 4.62 6 0.07 0.26 + + ++ +* # peak 1080 # SUP 5.22 Upper HB3 GLN 30 - HN GLN 32 4.84 9 0.14 0.44 ++ ++ *++ ++ # peak 1092 # SUP 2.36 Upper HN ASN 35 - HA GLU- 36 4.46 20 0.51 0.56 +++++++++++++++++++* # peak 1115 # SUP 3.84 Upper HN THR 23 - QG2 THR 26 4.79 14 0.14 0.29 ++* ++++++ +++++ # peak 1159 # SUP 1.87 Upper HN CYS 21 - QD2 LEU 73 4.85 6 0.08 0.36 * + ++ ++ # peak 1169 # SUP 1.73 Upper HN ILE 119 - HN HIS 122 4.49 18 0.23 0.43 +++++++++ ++++++ ++* # peak 1173 # SUP 1.24 Upper HN CYS 21 - HG LEU 73 4.34 11 0.19 0.46 + + +++ ++++* + # peak 1193 # SUP 1.70 Upper HN ASP- 44 - QE PHE 59 4.93 17 0.19 0.28 ++++ +++* +++ ++++++ # peak 1209 # SUP 0.82 Upper HB3 LEU 115 - HE21 GLN 116 5.04 15 0.27 0.65 ++ *+++++++ +++++ # peak 1219 # SUP 3.57 Upper HB ILE 19 - HN LYS+ 74 5.00 10 0.10 0.33 + +++ +*++ + + # peak 1241 # SUP 2.31 Upper HN ASP- 78 - HB3 LEU 80 4.68 16 0.17 0.39 ++++*+++ ++++++ + + # peak 1243 # SUP 0.53 Upper HA PHE 59 - HN PHE 60 3.36 20 0.20 0.27 +++++*++++++++++++++ # peak 1282 # SUP 3.93 Upper HN THR 118 - HG12 ILE 119 3.91 7 0.08 0.41 ++ + + *+ + # peak 1286 # SUP 4.31 Upper HG3 LYS+ 33 - HN ALA 34 3.58 7 0.07 0.32 + +*+ ++ + # peak 1294 # SUP 4.66 Upper HN LEU 80 - HG LEU 80 3.75 6 0.08 0.61 + ++ + + * # peak 1313 # SUP 5.56 Upper HB ILE 19 - QD1 ILE 19 3.01 20 0.18 0.19 ++++++*+++++++++++++ # peak 94 # SUP 3.55 Upper HA THR 26 - HB THR 26 2.55 20 0.48 0.50 ++++++++*+++++++++++ # peak 166 # SUP 2.81 Upper HA ARG+ 54 - HG2 ARG+ 54 3.31 14 0.18 0.38 +* + ++ +++++++ ++ # peak 540 # SUP 4.67 Upper HA LYS+ 74 - HG3 LYS+ 74 3.32 20 0.23 0.39 ++++++++*+++++++++++ # peak 855 # SUP 5.27 Upper HA LYS+ 74 - QE LYS+ 74 3.06 11 0.15 0.40 + *+ + ++ +++++ # peak 857 # SUP 4.62 Upper HA LYS+ 99 - HG3 LYS+ 99 3.55 8 0.08 0.17 +++ + + + *+ # peak 1160 # SUP 6.44 Upper HA LYS+ 99 - QD LYS+ 99 3.55 12 0.21 0.45 ++ +*+ +++++ + + # peak 1161 # SUP 5.82 Upper HB2 LYS+ 99 - QD LYS+ 99 2.56 12 0.12 0.26 ++ +++ +++++ * + # peak 1167 # SUP 4.62 Upper HA LYS+ 99 - QE LYS+ 99 3.89 6 0.05 0.22 +* + + + + # peak 1188 # SUP 5.88 Upper HB3 LYS+ 99 - QE LYS+ 99 2.78 10 0.07 0.18 + + * +++++ + + # peak 1189 # SUP 4.90 Upper HB2 LEU 104 - QD1 LEU 104 2.87 9 0.13 0.31 + ++ + ++* + + # peak 1291 # SUP 5.31 Upper HB2 GLN 116 - HG2 GLN 116 2.79 12 0.11 0.21 ++ + + ++ +++ * ++ # peak 1489 # SUP 3.76 Upper HA ILE 119 - HG13 ILE 119 3.58 12 0.10 0.23 + +++ ++++ + * ++ # peak 1501 # SUP 6.56 Upper HB2 LEU 123 - QD1 LEU 123 3.02 6 0.06 0.20 +++ * + + # peak 1601 # SUP 5.94 Upper HB3 LEU 123 - QD1 LEU 123 2.96 14 0.17 0.26 + +*+ ++++++++ ++ # peak 1602 # SUP 5.81 Upper HA LYS+ 121 - HD3 LYS+ 121 3.59 6 0.06 0.29 + + + + + * # peak 1675 # SUP 6.65 Upper HA GLN 17 - QB ALA 64 3.34 6 0.04 0.18 + + *+ + + # peak 2307 # SUP 1.22 Upper QG2 VAL 18 - HB2 LYS+ 74 3.12 18 0.23 0.44 +++ ++++++*+++++++ + # peak 2314 # SUP 0.20 HB3 LEU 40 - QG1 VAL 41 # SUP 3.66 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 Upper QG1 VAL 18 - QD PHE 60 3.34 6 0.05 0.17 +++ * + + # peak 2317 # SUP 0.75 Upper QB ALA 20 - QE LYS+ 74 3.92 6 0.06 0.22 + * ++ ++ # peak 2348 # SUP 0.02 Upper HB VAL 24 - HN GLU- 25 3.73 7 0.07 0.19 *+ + + ++ + # peak 2397 # SUP 5.87 HB VAL 24 - HN ASN 28 # SUP 2.07 Upper HA GLU- 29 - HN GLN 30 3.43 18 0.15 0.20 ++++ +*+ +++++++++++ # peak 2441 # SUP 5.27 Upper QG2 VAL 83 - HD1 TRP 87 3.57 9 0.08 0.22 + + +++++*+ # peak 2472 # SUP 0.80 Upper HZ3 TRP 27 - QG2 VAL 43 3.25 11 0.15 0.33 ++ +*+ ++ ++ + + # peak 2479 # SUP 2.30 Upper QG2 ILE 56 - QD1 ILE 56 2.99 15 0.20 0.28 ++++ +++ ++ +*+ +++ # peak 2492 # SUP 3.88 Upper QG2 ILE 56 - HA ALA 110 3.62 8 0.07 0.18 ++ ++ ++ + * # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.64 Upper HB2 LYS+ 38 - HN THR 39 3.64 20 0.47 0.53 ++++++*+++++++++++++ # peak 2530 # SUP 5.28 Upper QB ALA 91 - HN MET 92 3.51 13 0.09 0.15 ++++++++++ + * + # peak 2542 # SUP 3.15 Upper QD2 LEU 40 - QG2 VAL 70 3.49 7 0.07 0.20 +*+ + + + + # peak 2558 # SUP 3.74 Upper HB3 TRP 49 - HD1 TRP 49 3.78 19 0.13 0.15 +++++++++*+++++++++ # peak 2624 # SUP 4.75 Upper QB ALA 47 - QB CYS 50 3.87 8 0.09 0.23 + + + + +*++ # peak 2627 # SUP 3.20 Upper HB3 PRO 52 - QB PHE 55 4.11 15 0.19 0.37 +++ +++++*+ ++ +++ # peak 2632 # SUP 0.75 Upper HD2 PRO 52 - HN ARG+ 54 3.97 20 0.38 0.59 ++++++++++++++*+++++ # peak 2644 # SUP 1.78 Upper HN ASP- 62 - HB2 ASP- 62 3.39 8 0.06 0.16 ++ +++ ++ * # peak 2761 # SUP 3.84 Upper HN ASP- 62 - HB2 LEU 63 4.56 17 0.21 0.39 +++ ++++++*++++ ++ + # peak 2771 # SUP 4.54 Upper QG2 VAL 18 - QB ALA 64 3.18 6 0.04 0.22 + + * + + + # peak 2786 # SUP 1.84 Upper HA LEU 67 - QD2 LEU 67 3.19 11 0.20 0.84 +*+ +++ + ++ ++ # peak 2813 # SUP 2.91 Upper QD1 LEU 67 - HG2 PRO 68 3.44 19 0.22 0.35 +++++++++++++*+++++ # peak 2815 # SUP 1.57 Upper HG LEU 40 - QG2 VAL 70 3.51 8 0.11 0.41 +* + + + ++ + # peak 2860 # SUP 3.24 Upper HB2 PHE 72 - QD2 LEU 73 3.98 15 0.16 0.23 + +++++ +++++ ++*+ # peak 2878 # SUP 5.48 Upper HB3 PHE 72 - QD2 LEU 73 3.84 20 0.32 0.47 +++++++++++++*++++++ # peak 2880 # SUP 6.19 Upper HA1 GLY 16 - HB3 PHE 72 4.16 11 0.13 0.26 + ++ + + ++ ++ * + # peak 2883 # SUP 0.59 Upper HN LEU 73 - HG LEU 73 3.74 7 0.09 0.42 + + + * ++ + # peak 2893 # SUP 5.00 Upper HB2 GLU- 79 - HN LEU 80 3.68 6 0.07 0.14 + +* +++ # peak 2910 # SUP 4.94 Upper HB2 ASP- 86 - HE3 TRP 87 3.71 18 0.13 0.24 +++++++*+ + ++++++++ # peak 2946 # SUP 3.63 Upper HB2 TRP 87 - HE3 TRP 87 3.56 20 0.52 0.60 +++++++++*++++++++++ # peak 2950 # SUP 3.39 Upper HA ILE 89 - QD1 ILE 89 3.43 19 0.25 0.36 +++++++++*++ +++++++ # peak 2957 # SUP 5.98 Upper HA ILE 89 - HN ALA 91 4.26 13 0.34 0.56 +++*++++++ + + + # peak 2960 # SUP 2.49 Upper HD1 TRP 87 - QG2 ILE 89 3.89 6 0.07 0.21 ++ + + *+ # peak 2965 # SUP 0.75 Upper HN TRP 87 - QD1 ILE 89 4.23 13 0.19 0.41 ++ + +++++++* ++ # peak 2988 # SUP 2.48 Upper HB2 PHE 45 - HB THR 94 3.79 7 0.09 0.35 +++ *++ + # peak 3024 # SUP 2.96 Upper HN PHE 45 - HB THR 94 4.56 8 0.22 0.67 ++++ ++* + # peak 3027 # SUP 3.30 Upper QD1 ILE 89 - QG2 THR 94 3.37 7 0.08 0.29 +*+ +++ + # peak 3044 # SUP 0.75 Upper QD1 ILE 89 - HB2 MET 96 4.23 17 0.15 0.28 +++++++* ++ +++++++ # peak 3054 # SUP 1.50 Upper QG2 THR 94 - HG2 MET 96 4.14 8 0.08 0.21 + + *+++ ++ # peak 3058 # SUP 1.32 Upper HN LEU 104 - HG LEU 104 3.73 8 0.07 0.17 *+ ++ + + + + # peak 3137 # SUP 7.39 Upper HN GLU- 114 - QG GLU- 114 3.76 6 0.07 0.14 ++ *++ + # peak 3237 # SUP 4.09 QG GLU- 114 - HN GLN 116 # SUP 3.34 Upper QE PHE 95 - HB2 LEU 115 3.97 8 0.10 0.31 + ++ +*+ ++ # peak 3249 # SUP 1.50 Upper HE21 GLN 116 - HA SER 117 4.03 10 0.15 0.48 + + + ++++*+ + # peak 3274 # SUP 1.96 Upper QE PHE 59 - HB THR 118 4.30 19 0.15 0.20 +++++++++ +*++++++++ # peak 3282 # SUP 1.15 HB THR 118 - HN HIS 122 # SUP 0.98 Upper QD PHE 59 - QG2 THR 118 3.75 20 0.29 0.48 +++*++++++++++++++++ # peak 3302 # SUP 2.64 Upper HA ILE 119 - QB ALA 120 4.18 18 0.47 0.61 +*+++++++ ++++++ +++ # peak 3304 # SUP 4.95 HA ILE 119 - HD2 LYS+ 121 # SUP 2.57 Upper QG2 ILE 119 - HA ALA 120 3.86 8 0.07 0.18 ++ + ++ + + * # peak 3311 # SUP 3.85 Upper QD PHE 59 - HG13 ILE 119 3.99 16 0.19 0.67 ++++ +++ ++ ++*++++ # peak 3317 # SUP 2.63 Upper HA GLN 116 - QD1 ILE 119 3.54 12 0.13 0.32 + +*+ ++++ + + ++ # peak 3323 # SUP 1.50 Upper HA THR 118 - HB3 LYS+ 121 3.97 6 0.12 0.59 + + + + +* # peak 3333 # SUP 2.02 HA ILE 119 - HB3 LYS+ 121 # SUP 3.47 Upper HN GLN 116 - HG3 GLN 116 4.12 15 0.33 0.51 ++++ +++*+++ ++++ # peak 3387 # SUP 6.83 Upper HE3 TRP 27 - QG1 VAL 43 5.01 19 0.25 0.43 ++++ ++++++++++++++* # peak 53 # SUP 2.05 Upper HH2 TRP 49 - HB3 PRO 52 4.71 6 0.07 0.15 + + + * ++ # peak 121 # SUP 0.75 Upper QD PHE 97 - HA ILE 119 4.42 6 0.09 0.28 + + + + * + # peak 141 # SUP 0.75 Upper QD PHE 72 - QD1 ILE 119 4.95 7 0.08 0.23 ++ ++ + *+ # peak 186 # SUP 1.50 Angle PSI VAL 18 119.00 141.00 11 5.58 10.56 *++ + + ++ ++++ Angle PHI ILE 19 240.00 280.00 13 6.03 10.98 *++ + + +++ +++++ Angle PSI CYS 21 107.00 163.00 12 5.30 9.96 ++ + + ++*+++ ++ Angle PHI GLU- 25 288.00 308.00 6 4.18 6.41 +* + + + + Angle PSI GLU- 25 309.00 329.00 8 4.10 10.08 + + +++ +* + Angle PHI THR 26 279.00 299.00 9 4.43 9.91 + * +++ ++ + + Angle PHI TRP 27 286.00 306.00 7 4.24 9.38 + +* +++ + Angle PSI PRO 58 317.00 327.00 15 6.95 14.29 + +++++ ++ *++ ++++ Angle PHI PHE 59 280.00 300.00 12 6.05 12.20 +++++ ++ *++ ++ Angle PSI ALA 64 307.00 327.00 7 4.36 7.98 +++ + * ++ Angle PHI LYS+ 81 292.00 312.00 7 3.97 9.28 ++*+ + + + Angle PHI ALA 91 230.00 276.00 13 6.65 10.43 ++++++++++ + * + Angle PSI ALA 91 120.00 154.00 20 28.78 31.54 ++++++++++*+++++++++ Angle PHI MET 92 226.00 270.00 20 27.81 33.80 ++++++++++*+++++++++ Angle PSI MET 92 103.00 165.00 7 5.86 18.19 ++* +++ + Angle PSI PRO 93 128.00 154.00 16 12.23 18.34 +++*++++++ + ++ ++ + Angle PHI THR 94 210.00 250.00 13 6.86 12.50 +++*++++++ + + + Angle PSI PHE 95 122.00 144.00 6 4.18 5.82 + + + *+ + 114 violated distance constraints. 18 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.77 +/- 0.11 A (0.61..1.02 A) Average heavy atom RMSD to mean : 1.16 +/- 0.11 A (1.01..1.40 A)