Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 105.86 30 111.8 2.02 45 41.7 0.65 45 657.6 32.54 2 106.08 25 116.9 1.73 39 41.6 0.70 42 714.0 42.37 3 106.69 31 108.2 2.37 35 40.0 0.76 51 717.0 42.42 4 110.56 26 106.8 1.85 61 46.9 0.61 59 837.7 43.24 5 113.46 24 115.4 1.94 58 46.9 0.78 44 675.8 45.76 6 115.05 28 109.3 2.22 70 54.8 0.75 57 846.7 35.76 7 115.89 24 117.8 1.59 47 44.3 0.56 51 897.7 62.94 8 117.50 29 121.5 1.88 57 46.8 0.65 46 753.1 49.72 9 120.73 24 111.3 2.49 51 46.6 0.66 48 819.7 49.52 10 123.91 31 128.9 1.63 53 50.9 0.62 51 766.9 38.30 11 125.00 27 127.0 1.92 76 52.3 0.80 58 902.2 38.92 12 125.50 30 124.9 2.00 47 46.4 0.88 58 883.5 44.36 13 126.36 34 124.7 1.86 61 47.6 0.75 49 785.9 40.44 14 126.39 26 115.2 2.36 42 41.5 0.62 68 1010.3 54.83 15 134.74 30 134.7 1.92 73 59.3 0.72 51 765.8 43.19 16 141.03 23 124.9 2.02 62 51.4 0.61 63 1130.2 70.76 17 142.08 34 129.2 2.16 69 53.9 0.74 61 963.6 81.65 18 144.17 35 134.8 1.82 61 49.3 0.61 61 919.0 66.74 19 144.66 31 122.9 2.08 67 47.0 0.83 64 1125.4 43.31 20 144.87 39 129.2 2.24 68 59.8 0.95 61 932.1 39.07 Ave 124.53 29 120.8 2.01 57 48.5 0.71 54 855.2 48.29 +/- 13.14 4 8.5 0.24 12 5.4 0.10 7 130.8 12.50 Min 105.86 23 106.8 1.59 35 40.0 0.56 42 657.6 32.54 Max 144.87 39 134.8 2.49 76 59.8 0.95 68 1130.2 81.65 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 4.16 17 1.12 1.46 ++++++++ +++++ ++*+ # peak 274 # SUP 1.56 HA1 GLY 16 - HN VAL 18 # SUP 2.39 HN VAL 18 - HA GLN 116 # SUP 0.02 Upper HN GLN 17 - HA VAL 18 3.38 8 0.73 1.16 * + ++ + +++ # peak 284 # SUP 4.74 HN GLN 17 - HA VAL 70 # SUP 1.46 Upper HA ALA 20 - HN HIS 22 4.03 8 0.83 1.30 + ++ + ++ + * # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 4.07 13 1.09 2.24 +++ ++ ++ ++ ++ +* # peak 328 # SUP 2.07 HN THR 23 - HA LEU 71 # SUP 0.02 Upper HN ILE 19 - HN LEU 71 4.71 11 0.97 1.84 + + + +++++ + *+ # peak 435 # SUP 1.47 HN LEU 71 - HN LEU 73 # SUP 1.81 HN VAL 42 - HN LEU 71 # SUP 0.02 Upper HA LEU 71 - HN LEU 73 4.46 15 1.17 1.86 ++ + + +*+++++ + +++ # peak 443 # SUP 1.68 HA VAL 43 - HN LEU 73 # SUP 1.27 Upper QG GLN 90 - HN MET 92 4.37 6 0.62 1.00 + +* +++ # peak 738 # SUP 0.81 HB2 ASP- 44 - HN MET 92 # SUP 0.33 Upper HN LEU 73 - HB3 LYS+ 74 3.80 6 0.60 1.50 + ++ * + + # peak 842 # SUP 3.91 HB VAL 42 - HN LEU 73 # SUP 2.31 HG3 LYS+ 65 - HN LEU 73 # SUP 0.22 HN LEU 73 - QB LEU 98 # SUP 0.02 Upper HA GLU- 36 - HN THR 39 4.51 20 1.37 1.68 +++++++++++++++++*++ # peak 1042 # SUP 2.27 Upper HA TRP 27 - HE1 TRP 27 5.06 13 0.91 1.09 +++ + +++++ + +*+ # peak 1138 # SUP 2.70 Upper HN GLN 116 - HN ILE 119 3.42 18 1.12 1.75 +++++++++ +* +++++++ # peak 1172 # SUP 2.64 HN GLU- 114 - HN ILE 119 # SUP 1.08 HN CYS 21 - HN GLU- 114 # SUP 0.32 HN LEU 71 - HN ILE 119 # SUP 0.02 Upper HN LYS+ 106 - QG1 VAL 107 5.00 6 0.61 1.11 + * + ++ + # peak 1229 # SUP 2.59 HG LEU 63 - HN LYS+ 106 # SUP 0.02 QG2 VAL 24 - HN LYS+ 106 # SUP 0.02 Upper HB3 LYS+ 121 - HD2 LYS+ 121 2.40 18 1.07 1.19 +++++++++++*+++++ + # peak 1665 # SUP 7.80 Upper QB LYS+ 106 - HB VAL 108 3.54 6 0.71 1.29 + ++ + *+ # peak 2228 # SUP 1.91 QB LYS+ 106 - HB ILE 119 # SUP 0.20 HB3 GLU- 100 - QB LYS+ 106 # SUP 0.02 HB2 GLN 30 - QB LYS+ 106 # SUP 0.02 Upper HZ PHE 72 - QG1 VAL 75 3.42 8 0.82 1.53 + ++ + + + * + # peak 2235 # SUP 0.93 QD PHE 72 - QG1 VAL 75 # SUP 2.54 Upper HN SER 37 - HB2 LYS+ 38 3.92 19 1.06 1.34 ++++++++*++++++ ++++ # peak 2529 # SUP 4.89 Upper HB VAL 41 - HB VAL 42 3.42 17 1.36 1.94 ++++*++++++++ ++ ++ # peak 2583 # SUP 4.13 HB VAL 41 - HB2 LYS+ 112 # SUP 0.09 HB VAL 42 - HB2 LEU 71 # SUP 0.55 Upper QB ALA 84 - HZ2 TRP 87 3.11 7 0.86 1.94 + + + +* ++ # peak 2748 # SUP 0.75 HD21 ASN 28 - QB ALA 84 # SUP 0.02 HN LEU 63 - QB ALA 84 # SUP 0.02 HN ILE 56 - QB ALA 84 # SUP 0.02 Upper QB ALA 120 - HN LEU 123 2.92 20 1.23 1.37 +++++++++++++++++++* # peak 2751 # SUP 1.34 QB ALA 120 - HN ALA 124 # SUP 0.53 HE21 GLN 17 - QB ALA 120 # SUP 0.02 Upper QD1 LEU 63 - QB SER 117 3.82 6 0.63 1.44 ++ + * ++ # peak 2776 # SUP 1.69 QD1 LEU 63 - HB THR 94 # SUP 0.31 QD1 LEU 63 - HA ALA 120 # SUP 0.09 QD1 LEU 63 - HA LYS+ 65 # SUP 0.42 QD1 LEU 73 - HB THR 94 # SUP 0.09 QD1 LEU 73 - QB SER 117 # SUP 0.27 QD1 LEU 63 - HA LYS+ 121 # SUP 0.08 QD1 LEU 73 - HA ALA 120 # SUP 0.02 QB SER 48 - QD1 LEU 63 # SUP 0.02 QB SER 48 - QD1 LEU 73 # SUP 0.02 HA2 GLY 16 - QD1 LEU 63 # SUP 0.02 QD1 LEU 73 - HA LYS+ 121 # SUP 0.02 HA2 GLY 51 - QD1 LEU 63 # SUP 0.02 HA LYS+ 65 - QD1 LEU 73 # SUP 0.02 HA2 GLY 51 - QD1 LEU 73 # SUP 0.02 HA2 GLY 16 - QD1 LEU 73 # SUP 0.02 QD1 LEU 73 - QB SER 85 # SUP 0.02 Upper HB3 LEU 67 - HG2 PRO 68 2.73 12 0.96 1.25 +++++++ * + + + + # peak 2823 # SUP 3.15 HB ILE 19 - HB3 LEU 67 # SUP 0.24 Upper HB VAL 70 - HZ PHE 72 3.92 16 1.14 1.88 ++++++ * ++ +++ ++++ # peak 2854 # SUP 3.26 Upper HA VAL 70 - HB2 PHE 72 3.87 14 1.09 2.37 ++*+++++ ++ + ++ + # peak 2882 # SUP 1.83 HB2 PHE 72 - HA GLN 116 # SUP 0.43 HA VAL 18 - HB2 PHE 72 # SUP 0.02 Upper HA VAL 70 - HB3 PHE 72 4.01 14 1.14 2.36 + ++++ +++ *+ ++++ # peak 2883 # SUP 1.81 HB3 PHE 72 - HA GLN 116 # SUP 0.46 HA1 GLY 16 - HB3 PHE 72 # SUP 0.02 HB2 SER 37 - HB3 PHE 72 # SUP 0.02 Upper HN LYS+ 102 - QG2 ILE 103 3.67 6 0.64 1.06 ++ *+++ # peak 3116 # SUP 2.99 Upper QG1 VAL 107 - HB VAL 108 3.46 13 1.04 1.73 +* + + +++ + + ++++ # peak 3185 # SUP 3.60 HG2 PRO 58 - QG1 VAL 107 # SUP 0.24 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 HG3 PRO 52 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HG12 ILE 119 4.01 19 1.20 1.41 +++++++*++++++++++ + # peak 3289 # SUP 6.04 Upper HB THR 118 - HA ILE 119 2.96 19 1.54 2.00 +++++ +++++*++++++++ # peak 3295 # SUP 4.74 HD3 PRO 58 - HB THR 118 # SUP 0.66 Upper QD1 ILE 119 - HN HIS 122 3.67 12 0.98 1.78 + + ++ + ++ + + +*+ # peak 3326 # SUP 1.87 HH2 TRP 87 - QD1 ILE 119 # SUP 0.02 Upper HZ PHE 72 - HB3 LYS+ 74 4.99 9 0.90 2.22 + +++* + ++ + # peak 203 # SUP 2.56 HG12 ILE 19 - HZ PHE 72 # SUP 1.98 HZ PHE 72 - QB ALA 110 # SUP 0.02 HZ PHE 72 - HB2 LEU 80 # SUP 0.02 Upper QD PHE 59 - HA ILE 119 3.34 11 0.97 2.49 ++ + + * + ++ + ++ # peak 1005 # SUP 2.50 HE21 GLN 30 - HA ILE 119 # SUP 0.02 HH2 TRP 49 - HA ILE 119 # SUP 0.02 HN ASP- 44 - HB2 LEU 73 # SUP 0.74 HN ASP- 44 - QD LYS+ 106 # SUP 0.02 HN ASP- 44 - HB3 MET 92 # SUP 0.02 HN ASP- 44 - HD2 LYS+ 111 # SUP 0.02 HN ASP- 44 - QG1 ILE 56 # SUP 0.02 HN ASP- 44 - QD LYS+ 99 # SUP 0.02 Angle PSI GLY 16 355.00 15.00 11 5.70 20.48 ++++ + + +* + + + Angle PSI GLN 17 129.00 171.00 13 11.48 31.22 + ++ + +++++* +++ Angle PHI VAL 18 244.00 280.00 14 8.68 22.19 +++++ *++ ++ ++ ++ Angle PSI VAL 18 119.00 141.00 7 4.01 14.69 +++ + + *+ Angle PSI ILE 19 114.00 146.00 8 4.86 21.68 ++ + + + + *+ Angle PHI ALA 20 250.00 278.00 7 5.97 37.97 + ++ + +*+ Angle PSI ALA 20 109.00 143.00 15 9.59 21.62 ++++++++* + +++ ++ Angle PSI CYS 21 107.00 163.00 20 22.51 41.62 +++++++++++++++*++++ Angle PHI GLU- 25 288.00 308.00 10 6.21 14.16 + +* ++++++ + Angle PHI LEU 31 285.00 305.00 10 6.72 22.84 ++ + ++ ++ +*+ Angle PHI GLN 32 286.00 306.00 11 6.52 25.71 + +++ + + ++ +*+ Angle PSI ALA 34 311.00 331.00 12 6.96 25.83 ++ + +++++ * +++ Angle PHI ASN 35 285.00 305.00 16 8.51 16.50 +++ ++++++ +++*+ ++ Angle PSI GLU- 36 317.00 337.00 14 7.18 42.79 +++ ++++ + +++*+ + Angle PSI THR 39 117.00 143.00 9 4.99 10.13 +++ + + +* ++ Angle PSI VAL 41 111.00 145.00 15 10.63 38.15 ++++++ +++ ++++ *+ Angle PSI VAL 42 110.00 132.00 8 5.44 33.02 + ++ +++ +* Angle PHI VAL 43 228.00 266.00 6 4.84 23.95 + + + +*+ Angle PHI ASP- 44 239.00 279.00 8 3.88 14.67 ++ + + + ++ * Angle PSI ASP- 44 102.00 128.00 10 7.40 23.87 + + +++ * ++ ++ Angle PHI PHE 45 239.00 285.00 8 5.74 31.93 + +++ ++ * + Angle PHI THR 46 205.00 237.00 8 4.69 37.37 + + +++ *++ Angle PSI THR 46 149.00 177.00 6 3.41 13.22 + + + + * + Angle PSI CYS 53 308.00 328.00 11 6.89 16.82 + ++*+ + ++ ++ + Angle PHI ARG+ 54 282.00 302.00 12 6.82 18.51 ++++++ +*+++ + Angle PSI ARG+ 54 310.00 330.00 7 3.91 18.07 *+++++ + Angle PSI PRO 58 317.00 327.00 10 4.81 15.62 +*+ ++++ +++ Angle PHI PHE 59 280.00 300.00 9 5.54 14.84 ++ ++ + + *++ Angle PSI PHE 59 313.00 333.00 7 3.79 12.47 * + + + + ++ Angle PHI ASP- 62 286.00 306.00 6 3.00 15.54 ++ + + +* Angle PSI ASP- 62 307.00 327.00 10 7.03 30.82 ++ +++ ++ * ++ Angle PHI LEU 63 287.00 307.00 6 4.34 17.64 +* + + + + Angle PSI LEU 63 306.00 326.00 12 6.91 21.20 + +++ ++ ++ + +*+ Angle PHI ALA 64 286.00 306.00 9 5.17 13.50 * ++++++ + + Angle PSI ALA 64 307.00 327.00 13 7.20 22.44 ++ ++ +++*+ ++ ++ Angle PHI LYS+ 65 281.00 301.00 11 5.45 19.67 *++++ + ++ + + + Angle PSI LYS+ 65 320.00 340.00 9 3.68 14.49 ++ + ++ + *++ Angle PHI LYS+ 66 264.00 294.00 12 6.87 18.88 + ++ + + ++ * ++++ Angle PSI LYS+ 66 320.00 354.00 9 5.34 18.50 +++ + +*+ + + Angle PHI VAL 70 230.00 274.00 8 4.94 20.33 + *++ ++ ++ Angle PSI VAL 70 114.00 134.00 10 7.35 26.86 +++ *++ + +++ Angle PHI LEU 71 230.00 270.00 8 4.69 14.84 +++ ++ ++* Angle PSI LEU 71 116.00 136.00 20 37.11 81.65 ++++++++++++++++*+++ Angle PHI PHE 72 237.00 271.00 13 12.13 53.14 +++ + *++ ++++++ Angle PSI PHE 72 123.00 143.00 18 22.95 43.72 +++++++++++ +++ *+++ Angle PHI LEU 73 225.00 253.00 16 20.19 43.24 +++*+++++++ ++ +++ Angle PSI LEU 73 132.00 166.00 13 19.97 58.19 ++ ++ ++++++ * + + Angle PHI LYS+ 74 213.00 255.00 20 31.16 47.38 ++++++++*+++++++++++ Angle PSI LYS+ 74 116.00 140.00 8 9.58 66.74 + + +++ + * + Angle PHI VAL 75 228.00 266.00 14 11.09 29.97 ++ ++ + + +++++ +*+ Angle PSI VAL 75 118.00 138.00 12 8.75 25.69 + + +* + +++ +++ + Angle PHI ASP- 76 248.00 290.00 13 7.82 22.06 + + ++ *++++++++ Angle PHI ASP- 78 280.00 304.00 7 3.15 9.71 * + + + + + + Angle PHI LYS+ 81 292.00 312.00 6 4.35 22.13 + ++* + + Angle PSI LYS+ 81 311.00 331.00 8 4.41 15.85 ++* + ++++ Angle PSI SER 82 316.00 336.00 7 3.84 11.36 + + ++ * ++ Angle PSI VAL 83 303.00 323.00 12 5.54 11.23 +++ ++++ + + + + * Angle PHI SER 85 285.00 305.00 7 4.71 12.56 + + + ++ +* Angle PSI SER 85 309.00 329.00 19 9.53 13.46 +++++++++++++ +++++* Angle PHI ASP- 86 282.00 302.00 6 3.04 9.16 + ++ * ++ Angle PHI ALA 91 230.00 276.00 16 9.95 21.04 +++++*+++++++ + ++ Angle PSI ALA 91 120.00 154.00 20 31.08 54.83 +++++++++++++*++++++ Angle PHI MET 92 226.00 270.00 20 31.06 46.42 +++++++++++++*++++++ Angle PSI MET 92 103.00 165.00 8 7.58 24.12 + ++ *+ +++ Angle PSI PRO 93 128.00 154.00 17 10.43 23.75 +++++++ ++*++ ++++ + Angle PHI THR 94 210.00 250.00 9 5.89 21.89 + + + +* + + + + Angle PSI THR 94 127.00 161.00 7 3.96 14.57 + + ++++ * Angle PSI PHE 95 122.00 144.00 9 5.61 23.32 + + + ++* ++ + Angle PHI MET 96 214.00 250.00 6 2.62 12.03 + + + + * + Angle PSI LEU 98 140.00 164.00 9 5.21 20.41 +++ + + + *+ + Angle PHI LYS+ 99 206.00 226.00 10 5.57 17.46 +++ + *+++ + + Angle PHI LYS+ 102 232.00 258.00 9 4.67 13.11 + + +* + + ++ + Angle PSI LYS+ 102 131.00 163.00 7 4.91 17.07 + + ++ ++ * Angle PHI ASP- 105 199.00 229.00 8 5.66 27.84 + + + + * ++ + Angle PSI VAL 107 121.00 145.00 9 6.78 19.12 ++*++ + ++ + Angle PHI VAL 108 242.00 276.00 11 7.32 20.41 ++ + + + +*++ + + Angle PSI LYS+ 111 112.00 174.00 6 3.50 16.80 ++ + *+ + Angle PHI ASP- 113 288.00 308.00 6 4.18 16.17 ++++ + * Angle PHI LEU 115 286.00 306.00 8 5.04 13.30 + + + ++ * ++ Angle PSI LEU 115 307.00 327.00 13 7.71 20.74 ++++ *++ + +++++ Angle PHI GLN 116 286.00 306.00 9 6.53 25.95 *+++ ++++ + Angle PHI SER 117 287.00 307.00 9 4.41 11.85 + + +* + ++ + + 31 violated distance constraints. 82 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 3.58 +/- 0.75 A (2.47..5.16 A) Average heavy atom RMSD to mean : 4.03 +/- 0.69 A (2.94..5.42 A)