Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 99.53 49 109.8 2.50 49 40.8 0.63 49 733.9 34.17 2 99.85 46 108.3 2.32 43 40.1 0.71 47 693.8 33.01 3 100.17 54 112.7 2.24 54 43.4 0.59 41 647.9 32.27 4 100.66 48 108.7 2.35 42 44.1 0.71 42 668.1 38.34 5 103.11 54 116.1 2.27 53 42.5 0.57 47 718.6 32.90 6 103.27 52 108.3 2.49 42 42.0 0.73 41 694.0 38.69 7 104.98 51 115.5 2.60 47 43.7 0.60 47 686.7 37.41 8 105.31 56 116.8 2.29 54 47.0 0.53 46 743.2 34.22 9 106.71 59 117.3 2.30 52 46.3 0.71 42 700.0 38.04 10 107.52 52 116.2 1.99 46 44.4 0.68 50 770.6 36.02 11 107.76 49 113.8 2.29 55 45.0 0.63 47 721.7 38.82 12 108.03 51 122.0 2.22 52 47.0 0.71 51 713.2 35.57 13 108.63 53 119.2 2.16 49 42.9 0.55 49 721.6 39.23 14 109.34 58 117.7 2.45 47 46.8 0.80 54 761.9 39.18 15 109.81 59 115.1 2.72 49 45.0 0.62 50 732.3 40.83 16 110.29 53 116.9 1.99 48 46.6 0.74 50 794.2 35.36 17 110.31 56 120.8 2.19 54 45.0 0.79 50 745.9 36.29 18 110.51 60 117.2 2.30 58 50.3 0.71 48 746.0 40.20 19 110.61 53 117.6 2.29 52 48.2 0.64 48 720.0 36.47 20 110.83 50 117.5 2.08 68 52.2 0.69 43 718.1 32.91 Ave 106.36 53 115.4 2.30 51 45.2 0.67 47 721.6 36.50 +/- 3.88 4 3.9 0.18 6 2.9 0.07 4 33.8 2.58 Min 99.53 46 108.3 1.99 42 40.1 0.53 41 647.9 32.27 Max 110.83 60 122.0 2.72 68 52.2 0.80 54 794.2 40.83 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 3.51 7 0.48 0.71 +*+ + + ++ # peak 279 # SUP 0.92 HN GLY 16 - HA VAL 70 # SUP 0.30 Upper HN GLN 17 - HA VAL 18 3.28 20 1.15 1.23 ++++++++++*+++++++++ # peak 284 # SUP 4.56 HN GLN 17 - HA VAL 70 # SUP 0.53 Upper HA ALA 20 - HN HIS 22 3.91 19 0.81 1.09 ++++++ ++++*++++++++ # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 3.95 16 0.82 1.27 +++++ ++++ *++++++ # peak 328 # SUP 2.37 Upper HN THR 46 - HA ASP- 76 4.05 6 0.38 0.93 + + + *+ + # peak 377 # SUP 2.74 Upper HN ILE 19 - HN LEU 71 4.57 17 0.81 1.43 + ++++++++ +++ ++++* # peak 435 # SUP 0.55 HN VAL 42 - HN LEU 71 # SUP 0.75 HN LEU 71 - HN LEU 73 # SUP 1.70 Upper HA LEU 71 - HN LEU 73 4.33 20 1.17 1.57 +++++++++++++*++++++ # peak 443 # SUP 1.49 HA VAL 43 - HN LEU 73 # SUP 0.25 Upper HG3 GLN 116 - HN SER 117 4.19 11 0.50 0.92 * + ++ +++++++ # peak 617 # SUP 4.79 Upper HN GLN 116 - QD1 ILE 119 4.87 6 0.45 0.81 ++ * +++ # peak 626 # SUP 0.75 Upper HN ILE 103 - HG13 ILE 103 3.98 7 0.40 1.07 + *+ +++ + # peak 635 # SUP 6.15 Upper QD2 LEU 40 - HN PHE 97 4.31 7 0.39 0.70 + + + + ++* # peak 718 # SUP 1.08 HN PHE 97 - QG2 ILE 103 # SUP 1.29 Upper QG GLN 90 - HN MET 92 4.23 7 0.62 1.11 * + + + + ++ # peak 738 # SUP 0.81 Upper HN LEU 73 - HB3 LYS+ 74 3.69 17 0.73 1.27 ++ ++++ ++ +++++++*+ # peak 842 # SUP 3.92 HB VAL 42 - HN LEU 73 # SUP 2.19 Upper HN LYS+ 66 - HG LEU 67 3.44 12 0.72 1.16 + +++ +*++++ ++ # peak 883 # SUP 3.75 Upper HB2 LEU 63 - HN LYS+ 65 4.12 15 0.68 0.90 +++++++ + ++ +*+++ # peak 890 # SUP 1.89 Upper HN ALA 57 - HB3 PRO 58 4.27 7 0.56 0.84 + + + ++ * + # peak 929 # SUP 4.10 Upper HN ASN 35 - HA GLU- 36 4.13 20 0.80 0.85 ++++++++++++++*+++++ # peak 1115 # SUP 3.84 Upper QE LYS+ 33 - HN ASN 35 3.21 20 0.87 1.00 +++++++++++*++++++++ # peak 1116 # SUP 2.88 Upper HB2 GLU- 25 - HN ASN 28 4.68 19 0.72 1.07 ++++++++++++*+++ +++ # peak 1127 # SUP 1.08 Upper HN ILE 119 - HN HIS 122 4.16 10 0.58 0.84 ++ ++ + ++ ++* # peak 1173 # SUP 2.19 Upper HN CYS 21 - HG LEU 73 4.02 15 0.63 0.99 +++++*+++ + ++++ + # peak 1193 # SUP 1.68 HG12 ILE 19 - HN CYS 21 # SUP 1.76 Upper HB3 LEU 115 - HE21 GLN 116 4.67 15 0.82 1.23 +++ ++ +++++++*++ # peak 1219 # SUP 3.52 Upper HN LYS+ 106 - QG1 VAL 107 4.84 6 0.37 1.21 ++ *++ + # peak 1229 # SUP 2.60 Upper HA THR 26 - HB THR 26 2.40 12 0.61 0.65 + + + ++++*+ + + + # peak 166 # SUP 2.81 Upper HA LYS+ 99 - QD LYS+ 99 3.30 6 0.34 0.77 * + + ++ + # peak 1161 # SUP 5.82 Upper HA ILE 103 - QD1 ILE 103 3.01 8 0.46 0.77 +* ++ + ++ + # peak 1253 # SUP 5.44 Upper HZ PHE 72 - HB VAL 75 4.13 20 2.30 2.72 ++++++++++++++*+++++ # peak 2233 # SUP 3.07 Upper HZ PHE 72 - QG1 VAL 75 3.31 19 1.10 1.53 +++++++++++++* +++++ # peak 2235 # SUP 2.01 QD PHE 72 - QG1 VAL 75 # SUP 1.58 Upper HE3 TRP 27 - QG2 VAL 75 3.58 9 0.52 0.95 ++ ++ ++ *+ + # peak 2242 # SUP 0.75 QG2 VAL 75 - QE PHE 95 # SUP 0.02 Upper HB2 CYS 21 - HD2 HIS 22 4.15 9 0.45 0.93 * + ++ + + +++ # peak 2355 # SUP 3.58 HB2 CYS 21 - HN THR 23 # SUP 2.51 Upper HA SER 82 - QB ALA 84 3.60 8 0.57 0.85 +++ * ++ + + # peak 2407 # SUP 1.95 Upper HB2 LYS+ 38 - HN THR 39 3.39 20 0.67 0.74 +++++*++++++++++++++ # peak 2530 # SUP 5.54 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.24 Upper HB3 ASP- 44 - QD PHE 45 3.86 11 0.69 1.11 ++ +++ + + + + + * # peak 2599 # SUP 3.55 Upper QD1 ILE 56 - HN ALA 57 3.84 9 0.64 1.20 + + *+ ++ +++ # peak 2694 # SUP 3.41 Upper QB PHE 55 - QG1 ILE 56 4.10 10 0.69 1.84 + ++++++ +*+ # peak 2698 # SUP 3.65 HD2 ARG+ 54 - QG1 ILE 56 # SUP 0.62 Upper QB ALA 57 - HD3 PRO 58 3.21 11 0.59 0.75 ++ + + ++++ +* + # peak 2713 # SUP 3.30 Upper HB3 LEU 67 - HG2 PRO 68 2.64 20 1.26 1.40 ++++++*+++++++++++++ # peak 2823 # SUP 3.21 HB ILE 19 - HB3 LEU 67 # SUP 0.02 Upper HB2 LEU 67 - HZ PHE 72 4.01 17 1.00 1.30 *++++++++++ ++++ ++ # peak 2831 # SUP 2.04 Upper HB3 PHE 72 - QD2 LEU 73 3.57 13 0.59 0.83 + +++*++ + + ++ ++ # peak 2880 # SUP 6.20 Upper HA VAL 70 - HB3 PHE 72 3.87 20 1.91 2.11 ++++++++++++*+++++++ # peak 2883 # SUP 1.83 Upper HB3 LYS+ 74 - HN VAL 75 3.72 9 0.60 0.99 +++ + + * + + + # peak 2899 # SUP 4.51 Upper HB3 TRP 87 - HE3 TRP 87 3.29 20 0.86 0.88 ++++*+++++++++++++++ # peak 2951 # SUP 3.07 Upper HA ILE 89 - HN ALA 91 3.96 13 0.53 0.93 +++ + +*++ + + ++ + # peak 2960 # SUP 2.49 Upper HN PHE 45 - HB THR 94 4.25 7 0.54 1.14 + + + + + +* # peak 3027 # SUP 3.30 Upper QG1 VAL 42 - HB3 PHE 95 3.74 13 0.70 1.05 ++ +* + + + ++++ ++ # peak 3041 # SUP 0.75 Upper HB3 PHE 97 - QD1 ILE 119 3.46 13 0.76 1.11 + + ++++++ ++ * ++ # peak 3070 # SUP 0.75 HB VAL 75 - HB3 PHE 97 # SUP 0.02 Upper HN LYS+ 102 - QG2 ILE 103 3.54 20 0.85 1.10 ++++++++*+++++++++++ # peak 3116 # SUP 3.01 Upper QG2 ILE 103 - HN LEU 104 3.50 8 0.42 0.88 * + ++ ++++ # peak 3117 # SUP 5.42 Upper HN ILE 103 - HG12 ILE 103 3.40 13 0.67 1.30 +++ *+++ + ++++ + # peak 3120 # SUP 7.26 Upper QG1 VAL 107 - HB VAL 108 3.34 16 0.87 1.33 ++++ ++ *++++++++ + # peak 3185 # SUP 3.31 Upper HB3 ASP- 62 - HG2 LYS+ 112 3.85 17 0.97 1.57 ++++ ++++++ ++*++ ++ # peak 3217 # SUP 1.49 HG3 MET 96 - HG2 LYS+ 112 # SUP 0.52 Upper QB LYS+ 106 - QG2 THR 118 3.49 13 0.74 1.44 ++ +++++++ *+ ++ # peak 3297 # SUP 1.14 HB3 PRO 58 - QG2 THR 118 # SUP 0.47 HB ILE 56 - QG2 THR 118 # SUP 0.02 Upper QD PHE 59 - QG2 THR 118 3.49 12 0.64 1.18 ++++ + + + ++++* # peak 3302 # SUP 4.00 Upper HA ILE 119 - QB ALA 120 3.89 20 0.86 0.96 ++++*+++++++++++++++ # peak 3304 # SUP 5.12 HA ILE 119 - HD2 LYS+ 121 # SUP 3.20 Upper QD PHE 59 - HA ILE 119 3.30 20 1.98 2.26 +++++*++++++++++++++ # peak 3305 # SUP 2.34 Upper HA GLN 116 - QD1 ILE 119 3.30 12 0.66 1.09 + ++ ++ +++*+++ # peak 3323 # SUP 2.96 Upper QD1 ILE 119 - HN HIS 122 3.55 9 0.60 0.90 ++ + ++ ++ *+ # peak 3326 # SUP 1.80 Upper QD PHE 45 - HB VAL 75 4.55 19 1.04 1.56 ++++++++++*+++ +++++ # peak 86 # SUP 0.75 Upper QD PHE 60 - QD2 LEU 73 4.21 11 0.71 1.34 +++ ++++ + + +* # peak 138 # SUP 1.25 QD1 ILE 56 - QD PHE 60 # SUP 0.02 Upper HB VAL 70 - HZ PHE 72 4.88 13 0.65 0.98 + ++++++* + ++ ++ # peak 201 # SUP 2.91 Upper HZ PHE 72 - HB3 LYS+ 74 4.64 18 1.05 1.37 +++++++++ + ++*+++++ # peak 203 # SUP 2.05 HG12 ILE 19 - HZ PHE 72 # SUP 1.74 QB ALA 61 - HZ PHE 72 # SUP 0.31 Upper HZ PHE 72 - HB VAL 75 3.80 7 0.45 0.85 + + +* + + + # peak 204 # SUP 3.07 HZ PHE 72 - QD1 ILE 119 # SUP 0.48 Angle PSI GLY 16 355.00 15.00 6 3.64 13.53 + + + + + * Angle PHI GLN 17 211.00 267.00 6 4.17 12.33 + * + ++ + Angle PSI VAL 18 119.00 141.00 8 4.14 10.44 *+++ + + ++ Angle PSI ILE 19 114.00 146.00 13 8.37 20.27 + ++++ +*++ + ++ + Angle PSI ALA 20 109.00 143.00 20 14.22 18.26 ++++++++++*+++++++++ Angle PSI CYS 21 107.00 163.00 20 28.42 37.41 ++++++*+++++++++++++ Angle PHI GLU- 25 288.00 308.00 7 5.15 11.39 + + ++ ++ * Angle PSI GLU- 25 309.00 329.00 6 4.66 8.83 * + + + ++ Angle PHI LEU 31 285.00 305.00 14 5.83 10.42 +++ +++ ++++*+ ++ Angle PSI ALA 34 311.00 331.00 19 8.40 10.72 ++++++++*+++++++++ + Angle PHI ASN 35 285.00 305.00 19 7.63 10.38 ++++++++++++ +++*+++ Angle PSI LYS+ 38 25.00 51.00 8 4.36 7.30 ++ + + *+ + + Angle PHI VAL 42 227.00 263.00 8 3.99 8.70 +++ ++ *+ + Angle PSI VAL 43 116.00 160.00 18 12.50 23.84 ++++++++ ++++++ *+++ Angle PHI THR 46 205.00 237.00 15 7.35 13.16 ++++ ++ *++++ +++ + Angle PSI THR 46 149.00 177.00 8 5.96 28.17 ++ + + + + * + Angle PHI ALA 47 225.00 275.00 8 6.06 33.49 ++ + + + *+ + Angle PSI ARG+ 54 310.00 330.00 11 5.92 13.86 + ++ + +++ +*++ Angle PSI PRO 58 317.00 327.00 9 6.56 16.86 + +* + +++ + + Angle PHI PHE 59 280.00 300.00 20 18.16 25.98 *+++++++++++++++++++ Angle PSI PHE 59 313.00 333.00 7 3.67 13.54 + + + + + *+ Angle PHI PHE 60 287.00 307.00 10 5.43 11.69 + + + + ++ + +*+ Angle PHI ALA 61 286.00 306.00 19 10.57 25.95 +++++++++++++*+++++ Angle PHI LEU 63 287.00 307.00 15 8.54 14.98 + +++++ ++*++++++ Angle PHI ALA 64 286.00 306.00 17 8.21 14.15 ++++ +++++*+++ ++++ Angle PSI ALA 64 307.00 327.00 15 6.88 12.44 +*++ +++++++ + +++ Angle PHI LYS+ 65 281.00 301.00 19 12.87 19.77 +*+++++++++++++++++ Angle PHI LYS+ 66 264.00 294.00 18 8.97 17.69 + +++++++++++++ +++* Angle PSI LYS+ 66 320.00 354.00 17 7.67 17.53 ++++++ ++++++ ++++* Angle PSI VAL 70 114.00 134.00 20 13.87 26.57 +++++++++++++++++++* Angle PHI LEU 71 230.00 270.00 15 20.85 31.88 +++++++++ + + ++ *+ Angle PSI LEU 71 116.00 136.00 20 25.45 35.34 +++++++++*++++++++++ Angle PSI PHE 72 123.00 143.00 11 10.20 31.63 ++ ++* +++ + ++ Angle PHI LEU 73 225.00 253.00 11 11.18 39.18 + ++++++ *+ + + Angle PSI LEU 73 132.00 166.00 20 16.96 23.23 +++++++++++++++*++++ Angle PHI LYS+ 74 213.00 255.00 20 30.74 35.57 +++++++++++*++++++++ Angle PSI LYS+ 74 116.00 140.00 16 14.69 22.25 +++++*+++ + + ++ +++ Angle PSI VAL 75 118.00 138.00 20 12.51 18.79 ++++++++++++*+++++++ Angle PHI ASP- 76 248.00 290.00 20 21.57 29.40 +++++++++++++++*++++ Angle PHI ASP- 78 280.00 304.00 8 3.97 8.00 + + ++ + * ++ Angle PHI LYS+ 81 292.00 312.00 7 4.24 10.83 + + + + +*+ Angle PSI VAL 83 303.00 323.00 7 4.18 8.33 ++ * ++ + + Angle PSI ASP- 86 324.00 344.00 7 2.79 8.04 + + + * + ++ Angle PHI ALA 91 230.00 276.00 20 10.73 14.54 ++++*+++++++++++++++ Angle PSI ALA 91 120.00 154.00 20 33.25 38.04 ++++++++*+++++++++++ Angle PHI MET 92 226.00 270.00 20 30.57 40.83 ++++++++++++++*+++++ Angle PSI MET 92 103.00 165.00 7 6.32 19.97 + + + * + ++ Angle PSI PRO 93 128.00 154.00 14 10.80 18.52 *++ + ++++ + ++++ + Angle PHI THR 94 210.00 250.00 13 6.66 13.00 +++ + ++++ * + ++ + Angle PSI PHE 95 122.00 144.00 10 4.74 11.50 ++ ++ + * +++ + Angle PHI LYS+ 99 206.00 226.00 6 3.36 9.98 ++ + + * + Angle PSI LYS+ 99 118.00 144.00 7 4.08 9.92 ++ + * + + + Angle PHI LYS+ 102 232.00 258.00 15 6.52 16.73 + +++ +++++++ +* ++ Angle PSI LYS+ 102 131.00 163.00 10 5.43 13.35 + + * +++ ++++ Angle PHI LYS+ 106 200.00 244.00 14 6.88 14.31 ++ +++ *+ + ++++++ Angle PSI VAL 107 121.00 145.00 19 8.38 13.47 ++++++ ++++++++++*++ Angle PSI LEU 115 307.00 327.00 11 4.25 9.33 + + *++++ ++ + + Angle PHI GLN 116 286.00 306.00 10 5.18 16.76 + + + *++++++ Angle PSI GLN 116 312.00 332.00 9 3.24 8.20 + ++ +*++++ Angle PHI THR 118 282.00 302.00 6 3.46 10.28 + + +*+ + 62 violated distance constraints. 60 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.92 +/- 0.25 A (0.60..1.71 A) Average heavy atom RMSD to mean : 1.34 +/- 0.25 A (1.00..2.09 A)