Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 93.69 26 103.7 1.58 31 34.8 0.65 44 680.4 34.34 2 94.51 23 106.1 1.70 32 32.3 0.66 49 634.6 34.96 3 95.08 25 100.8 2.05 34 36.4 0.72 48 722.1 37.37 4 97.46 26 101.0 1.76 38 37.5 0.72 48 710.2 41.07 5 99.39 30 108.5 1.70 34 37.6 0.51 51 702.5 37.35 6 99.78 26 107.7 2.05 42 39.9 0.74 36 616.9 38.41 7 101.71 26 109.9 1.99 36 39.4 0.71 43 677.0 35.96 8 104.04 25 112.4 1.70 28 37.9 0.55 47 703.7 39.47 9 105.92 21 115.9 1.93 53 43.1 0.71 42 707.8 40.49 10 106.86 35 114.7 1.83 40 39.8 0.70 48 679.5 35.79 11 108.54 19 111.0 1.63 59 50.5 0.78 59 820.0 55.56 12 111.37 29 112.9 2.43 35 33.6 0.69 44 740.8 37.42 13 113.13 24 112.2 1.91 69 51.7 0.71 48 745.1 65.86 14 114.23 23 108.4 1.98 61 52.6 0.64 65 918.5 38.32 15 114.33 27 128.1 1.78 43 40.0 0.53 40 727.5 48.25 16 114.52 30 121.7 1.63 48 47.7 0.61 48 753.3 43.73 17 116.12 23 115.7 2.29 62 47.0 0.85 57 843.0 49.45 18 118.93 22 115.4 2.19 56 47.6 0.72 52 869.6 41.38 19 119.82 23 110.7 2.60 47 43.3 0.57 56 943.1 45.78 20 120.95 27 118.6 1.92 61 47.9 0.68 51 832.4 62.33 Ave 107.52 26 111.8 1.93 45 42.0 0.67 49 751.4 43.16 +/- 8.70 4 6.5 0.27 12 6.0 0.08 7 88.2 8.76 Min 93.69 19 100.8 1.58 28 32.3 0.51 36 616.9 34.34 Max 120.95 35 128.1 2.60 69 52.6 0.85 65 943.1 65.86 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 VAL 18 - HA VAL 70 4.18 19 1.21 1.57 ++++++++*+++++ +++++ # peak 274 # SUP 1.43 HA1 GLY 16 - HN VAL 18 # SUP 2.39 HN VAL 18 - HA GLN 116 # SUP 0.02 HN VAL 18 - HB2 SER 37 # SUP 0.02 Upper HN GLN 17 - HA VAL 18 3.39 8 0.73 1.40 + ++ *+ + + + # peak 284 # SUP 4.75 HN GLN 17 - HA VAL 70 # SUP 1.14 HN GLN 17 - HA GLN 116 # SUP 0.02 Upper HA ALA 20 - HN HIS 22 4.05 8 0.82 1.13 ++ ++ ++* + # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 4.09 15 1.18 2.60 +++++++ + ++ +++ *+ # peak 328 # SUP 2.10 HN THR 23 - HA LEU 71 # SUP 0.02 Upper HA LEU 71 - HN LEU 73 4.48 16 1.16 1.67 ++++++++ + +++ +++ * # peak 443 # SUP 2.02 HA VAL 43 - HN LEU 73 # SUP 1.28 Upper HA GLU- 36 - HN THR 39 4.52 15 1.09 1.70 ++ ++ ++++ ++ *+ +++ # peak 1042 # SUP 2.28 HN THR 39 - HA LYS+ 81 # SUP 0.02 HN THR 39 - HA ALA 124 # SUP 0.02 Upper HA TRP 27 - HE1 TRP 27 5.08 14 0.93 1.20 ++++++++*+ + ++ + # peak 1138 # SUP 2.70 Upper HN GLN 116 - HN ILE 119 3.43 17 1.04 1.60 + +++++++++++++++* # peak 1172 # SUP 2.62 HN GLU- 114 - HN ILE 119 # SUP 1.07 Upper HB3 LEU 115 - HE21 GLN 116 4.84 7 0.60 1.70 ++ * ++ + + # peak 1219 # SUP 3.50 HG LEU 73 - HE21 GLN 116 # SUP 0.02 Upper HB3 LYS+ 121 - HD2 LYS+ 121 2.40 20 1.04 1.17 +++++++++++*++++++++ # peak 1665 # SUP 7.80 Upper HZ PHE 72 - HB VAL 75 4.24 8 0.83 1.70 + + *+++ + + # peak 2233 # SUP 3.16 Upper HZ PHE 72 - QG1 VAL 75 3.40 12 1.02 1.83 + +++++++* + + + # peak 2235 # SUP 1.94 QD PHE 72 - QG1 VAL 75 # SUP 1.55 Upper HN SER 37 - HB2 LYS+ 38 3.89 16 1.06 1.34 ++ +++++++ ++ ++ +*+ # peak 2529 # SUP 4.91 Upper HB VAL 41 - HB VAL 42 3.39 18 1.50 2.05 +++++*++++++++ +++ + # peak 2583 # SUP 4.16 HB VAL 42 - HB2 LEU 71 # SUP 0.57 Upper QB ALA 120 - HN LEU 123 2.90 20 1.27 1.50 +++++++++++++*++++++ # peak 2751 # SUP 1.36 QB ALA 120 - HN ALA 124 # SUP 0.55 Upper QD1 LEU 63 - HB THR 94 3.80 9 0.79 1.34 +*+ +++ + + + # peak 2776 # SUP 0.36 QD1 LEU 63 - HA LYS+ 65 # SUP 0.48 QD1 LEU 63 - QB SER 117 # SUP 0.44 QD1 LEU 63 - HA ALA 120 # SUP 0.09 QD1 LEU 63 - HA LYS+ 121 # SUP 0.08 QD1 LEU 73 - HB THR 94 # SUP 0.02 QB SER 48 - QD1 LEU 63 # SUP 0.02 HA2 GLY 51 - QD1 LEU 63 # SUP 0.02 QD1 LEU 73 - HA ALA 120 # SUP 0.02 HA2 GLY 16 - QD1 LEU 63 # SUP 0.02 QD1 LEU 73 - QB SER 117 # SUP 0.02 QD1 LEU 73 - HA LYS+ 121 # SUP 0.02 QB SER 48 - QD1 LEU 73 # SUP 0.02 HA2 GLY 51 - QD1 LEU 73 # SUP 0.02 HA LYS+ 65 - QD1 LEU 73 # SUP 0.02 QD1 LEU 104 - HA ALA 120 # SUP 0.02 HA2 GLY 16 - QD1 LEU 73 # SUP 0.02 QD1 LEU 73 - QB SER 85 # SUP 0.02 QD1 LEU 63 - QB SER 85 # SUP 0.02 QD1 LEU 104 - HA LYS+ 121 # SUP 0.02 Upper HB3 LEU 67 - HG2 PRO 68 2.71 14 1.02 1.48 +++++ +++ * +++ ++ # peak 2823 # SUP 2.92 HB ILE 19 - HB3 LEU 67 # SUP 0.02 Upper HB VAL 70 - HZ PHE 72 3.89 15 1.18 1.70 +* +++++++++++ ++ # peak 2854 # SUP 3.29 Upper HA VAL 70 - HB2 PHE 72 3.85 14 1.00 2.43 ++++++++++ * ++ + # peak 2882 # SUP 1.83 HA VAL 18 - HB2 PHE 72 # SUP 0.02 HB2 PHE 72 - HA GLN 116 # SUP 0.02 Upper HA VAL 70 - HB3 PHE 72 3.98 11 0.92 1.35 + +++ + +++ * ++ # peak 2883 # SUP 1.83 HA1 GLY 16 - HB3 PHE 72 # SUP 0.02 HB2 SER 37 - HB3 PHE 72 # SUP 0.02 HB3 PHE 72 - HA GLN 116 # SUP 0.02 Upper HN ILE 103 - HG13 ILE 103 4.11 6 0.51 0.94 + + * + ++ # peak 3130 # SUP 6.15 Upper HA THR 118 - HG12 ILE 119 3.98 20 1.20 1.47 +++++++++++++++*++++ # peak 3289 # SUP 5.36 Upper QD1 ILE 119 - HN HIS 122 3.64 7 0.95 1.92 ++ ++ ++ * # peak 3326 # SUP 1.90 HH2 TRP 87 - QD1 ILE 119 # SUP 0.02 Upper HZ PHE 72 - HB3 LYS+ 74 4.85 11 1.07 2.05 + *++++++ ++ + # peak 203 # SUP 2.46 HG12 ILE 19 - HZ PHE 72 # SUP 1.97 HZ PHE 72 - HB2 LEU 80 # SUP 0.02 HZ PHE 72 - QB ALA 110 # SUP 0.02 HZ PHE 72 - HG LEU 80 # SUP 0.02 Upper HZ PHE 72 - HB VAL 75 3.97 11 0.89 1.41 ++ + ++ + ++++* # peak 204 # SUP 3.16 HZ PHE 72 - QD1 ILE 119 # SUP 0.75 Upper QD PHE 59 - HA ILE 119 3.25 6 0.67 1.77 +*+ +++ # peak 2792 # SUP 2.36 HE21 GLN 30 - HA ILE 119 # SUP 0.02 HA GLN 17 - QB ALA 64 # SUP 1.22 HA VAL 42 - QB ALA 64 # SUP 0.02 Upper QB ALA 64 - HB2 PHE 72 3.47 12 0.92 1.70 +++++++* + + + + # peak 2891 # SUP 2.80 HA VAL 43 - HB2 LEU 73 # SUP 1.36 HA HIS 22 - HB2 LEU 73 # SUP 0.02 HA ASN 69 - HB2 LEU 73 # SUP 0.02 Upper HN LEU 63 - QD PHE 72 3.81 9 0.89 2.14 ++ + + ++ *++ # peak 2269 # SUP 0.65 QD PHE 72 - HZ2 TRP 87 # SUP 0.10 HD21 ASN 28 - QD PHE 72 # SUP 0.15 HN ILE 56 - QD PHE 72 # SUP 0.02 HB VAL 42 - HA PHE 72 # SUP 1.40 HA PHE 72 - HB2 LYS+ 112 # SUP 0.02 Angle PSI GLY 16 355.00 15.00 12 6.02 13.23 ++*+++++++ + + Angle PSI GLN 17 129.00 171.00 14 11.14 28.58 ++++++++ ++++ *+ Angle PHI VAL 18 244.00 280.00 14 9.74 24.11 ++ +++++++ ++*++ Angle PSI VAL 18 119.00 141.00 8 4.57 17.08 + +* + + +++ Angle PHI ILE 19 240.00 280.00 9 4.37 20.06 + + +* ++ +++ Angle PSI ILE 19 114.00 146.00 13 7.38 19.98 +++++ ++ * + + +++ Angle PSI ALA 20 109.00 143.00 13 7.23 13.39 +++ ++*+++++ + + Angle PHI CYS 21 229.00 291.00 6 4.17 18.32 ++ + *+ + Angle PSI CYS 21 107.00 163.00 20 23.88 36.99 ++++++++++++++++*+++ Angle PHI GLN 32 286.00 306.00 9 5.00 10.50 + + + + ++*++ Angle PSI ALA 34 311.00 331.00 7 4.97 19.54 ++ + ++ + * Angle PHI ASN 35 285.00 305.00 17 7.55 13.49 ++++++++ ++++ +++* + Angle PSI GLU- 36 317.00 337.00 9 4.56 8.49 + +++++ * + + Angle PSI LYS+ 38 25.00 51.00 7 4.39 7.64 + + + ++ * + Angle PSI THR 39 117.00 143.00 8 4.88 20.21 ++ + ++ ++ * Angle PSI LEU 40 105.00 139.00 7 3.74 14.26 ++ + + * + + Angle PHI VAL 41 234.00 270.00 8 4.19 14.60 ++ + + +* + + Angle PSI VAL 41 111.00 145.00 16 10.03 32.56 ++ +++++ ++ ++ +++*+ Angle PHI VAL 42 227.00 263.00 6 4.34 27.70 ++ + + +* Angle PSI VAL 42 110.00 132.00 9 3.73 9.15 ++ +++ +++ * Angle PSI VAL 43 116.00 160.00 17 12.01 23.30 *+++++++ +++++ + +++ Angle PSI CYS 53 308.00 328.00 15 6.70 13.22 +++* ++++ +++ + +++ Angle PHI ARG+ 54 282.00 302.00 13 6.60 12.35 ++++ *++ +++ + ++ Angle PSI ARG+ 54 310.00 330.00 10 4.88 10.97 *+ + ++ + ++ + + Angle PSI PRO 58 317.00 327.00 7 4.43 16.76 + + + +* + + Angle PHI PHE 59 280.00 300.00 12 6.43 15.42 +++++ + +++ * ++ Angle PSI PHE 59 313.00 333.00 11 6.65 15.82 + + *+++ ++ ++ + Angle PSI PHE 60 306.00 326.00 6 3.17 9.33 ++* +++ Angle PSI ASP- 62 307.00 327.00 9 5.46 19.59 ++ ++ + *+ ++ Angle PSI LEU 63 306.00 326.00 12 7.29 17.71 *++++++ ++ + ++ Angle PHI ALA 64 286.00 306.00 8 4.63 14.51 ++ ++++ * + Angle PSI ALA 64 307.00 327.00 18 8.88 17.32 +++++++++ ++*++ ++++ Angle PHI LYS+ 65 281.00 301.00 13 7.31 25.60 + +++*++ + +++ ++ Angle PHI LYS+ 66 264.00 294.00 8 4.81 15.20 +* ++ ++ ++ Angle PSI LYS+ 66 320.00 354.00 7 4.63 19.46 + + * + + + + Angle PSI VAL 70 114.00 134.00 13 9.28 30.47 +++++ +++ ++ *++ Angle PHI LEU 71 230.00 270.00 7 3.14 17.41 + + + + * ++ Angle PSI LEU 71 116.00 136.00 20 27.22 38.78 +++++++*++++++++++++ Angle PHI PHE 72 237.00 271.00 18 14.96 37.97 +++ +++++ +++++*++++ Angle PSI PHE 72 123.00 143.00 19 25.64 45.78 ++++++++++++ +++++*+ Angle PHI LEU 73 225.00 253.00 15 13.10 37.37 ++*+++++++ + ++ + + Angle PSI LEU 73 132.00 166.00 17 26.51 65.86 +++ + +++ ++*+++++++ Angle PHI LYS+ 74 213.00 255.00 20 28.73 49.45 ++++++++++++++++*+++ Angle PSI LYS+ 74 116.00 140.00 8 6.51 22.31 + + +++*++ Angle PHI VAL 75 228.00 266.00 11 8.95 20.37 +++ + ++++*++ Angle PSI VAL 75 118.00 138.00 10 6.72 27.08 + ++ + +++++ * Angle PHI ASP- 76 248.00 290.00 11 5.74 20.82 + ++++++ ++ + * Angle PHI THR 77 288.00 308.00 7 3.22 9.68 ++ ++ +* + Angle PHI ASP- 78 280.00 304.00 8 3.99 10.41 *+ + + + + + + Angle PHI LYS+ 81 292.00 312.00 9 5.20 14.17 +++ + *+ + ++ Angle PSI SER 82 316.00 336.00 9 5.37 14.65 + + ++ * ++ ++ Angle PSI VAL 83 303.00 323.00 10 5.59 13.19 + + + ++ + ++ *+ Angle PHI ALA 91 230.00 276.00 18 9.55 16.27 ++++++ ++++++*++++ + Angle PSI ALA 91 120.00 154.00 20 31.73 39.47 +++++++*++++++++++++ Angle PHI MET 92 226.00 270.00 20 32.44 41.38 +++++++++++++++++*++ Angle PSI MET 92 103.00 165.00 10 7.98 27.45 + + ++ + + +*++ Angle PSI PRO 93 128.00 154.00 13 8.20 18.19 ++++ + *+ + + ++++ Angle PHI THR 94 210.00 250.00 7 4.36 19.80 ++ + + + +* Angle PSI THR 94 127.00 161.00 9 3.55 9.19 ++++ * + + ++ Angle PHI LYS+ 99 206.00 226.00 8 4.31 10.42 + + + * + ++ + Angle PHI LYS+ 102 232.00 258.00 7 4.22 9.96 + ++ + + *+ Angle PSI LYS+ 102 131.00 163.00 8 4.65 22.22 + + + +++ * + Angle PSI VAL 107 121.00 145.00 12 5.60 11.49 +++ ++++* + ++ + Angle PSI ASP- 113 312.00 332.00 6 3.19 12.82 ++ +*++ Angle PHI GLU- 114 283.00 303.00 7 4.01 14.31 + + + ++ *+ Angle PSI LEU 115 307.00 327.00 13 8.86 23.16 ++++ +*+++++ + + Angle PHI GLN 116 286.00 306.00 10 7.63 16.62 *+ + + + + ++ ++ Angle PHI THR 118 282.00 302.00 7 4.42 11.06 * + + + +++ 28 violated distance constraints. 68 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 2.54 +/- 0.97 A (1.26..5.13 A) Average heavy atom RMSD to mean : 2.94 +/- 0.92 A (1.73..5.37 A)