Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 154.82 8 124.5 2.19 127 62.5 0.77 27 443.1 55.62 2 162.22 14 116.9 1.92 123 66.8 0.74 33 539.9 69.17 3 165.09 15 114.5 2.62 118 63.7 1.00 31 471.1 76.56 4 166.03 14 119.7 2.29 104 55.5 0.78 39 715.2 76.25 5 170.32 9 118.2 2.38 110 62.6 0.73 34 670.2 81.17 6 172.15 10 120.8 2.27 143 73.6 0.84 28 554.6 56.47 7 173.13 13 123.3 2.08 123 68.9 0.76 33 620.6 55.51 8 173.49 10 124.9 2.20 126 70.7 0.81 34 632.1 81.70 9 176.45 11 123.9 3.55 119 64.1 0.77 39 724.7 68.34 10 176.84 11 128.2 2.89 120 66.1 0.99 32 590.3 76.55 11 177.20 10 119.4 2.21 120 68.7 1.01 36 749.9 83.03 12 178.49 11 116.7 2.54 136 72.9 0.80 32 648.8 90.14 13 180.14 14 121.9 2.80 139 72.1 0.85 20 464.0 88.18 14 182.63 15 136.1 3.04 107 61.2 0.75 37 579.7 46.08 15 184.61 12 128.8 2.61 122 64.5 0.70 31 587.5 61.22 16 186.72 11 133.1 2.58 133 72.0 0.76 37 672.6 65.92 17 187.93 13 137.3 2.12 105 60.5 0.67 30 703.2 58.58 18 188.58 12 132.1 1.96 139 71.7 0.91 36 751.5 53.13 19 188.78 16 126.6 2.62 148 75.1 0.79 32 572.3 83.41 20 189.05 11 123.1 2.33 142 77.0 0.78 31 691.0 69.50 Ave 176.73 12 124.5 2.46 125 67.5 0.81 33 619.1 69.83 +/- 9.49 2 6.3 0.39 13 5.5 0.09 4 91.3 12.56 Min 154.82 8 114.5 1.92 104 55.5 0.67 20 443.1 46.08 Max 189.05 16 137.3 3.55 148 77.0 1.01 39 751.5 90.14 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN PHE 60 - HB ILE 61 3.91 8 1.11 1.90 +++* ++ + + # peak 325 # SUP 6.13 HB ILE 61 - HN ASP- 74 # SUP 0.96 HG3 PRO 46 - HN PHE 60 # SUP 0.34 HG3 PRO 46 - HN ASP- 74 # SUP 0.30 Upper HN ALA 57 - HB2 PHE 60 4.62 10 1.50 2.48 + + + ++ +++* + # peak 480 # SUP 3.72 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HA TYR 59 - HN ASP- 62 4.52 8 1.32 2.37 +++ *++ + + # peak 887 # SUP 6.37 Upper HB2 LEU 54 - HD3 ARG+ 71 2.40 9 1.47 3.55 + + + * +++++ # peak 1135 # SUP 1.60 HB3 LEU 54 - HD3 ARG+ 71 # SUP 1.29 HD3 ARG+ 71 - HG3 LYS+ 73 # SUP 1.05 HD3 ARG+ 71 - HG3 LYS+ 76 # SUP 0.58 HB2 PRO 46 - HD3 ARG+ 71 # SUP 0.21 Upper HA PHE 70 - QE PHE 70 3.27 16 1.67 1.84 ++++++++++++ + + *+ # peak 1512 # SUP 4.65 Upper HA PHE 70 - HZ PHE 70 4.70 19 1.75 2.04 +++++++++*+++++++ ++ # peak 1516 # SUP 3.35 Upper HA TYR 59 - HG13 ILE 61 4.81 12 1.47 1.97 ++ + +* +++++++ # peak 1588 # SUP 4.77 Upper HA ASP- 62 - HE1 HIS 75 4.04 6 1.11 1.75 + + *+ + + # peak 50 # SUP 1.13 HA HIS 75 - HE1 HIS 75 # SUP 1.35 HA1 GLY 47 - HE1 HIS 75 # SUP 0.38 HE1 HIS 75 - HA ARG+ 78 # SUP 0.31 Upper QE TYR 59 - HZ PHE 70 3.36 7 1.01 2.62 + * + + + ++ # peak 471 # SUP 2.86 QE PHE 60 - HZ PHE 70 # SUP 1.84 HA LEU 50 - HN ALA 57 # SUP 2.82 HA2 GLY 47 - HN ALA 57 # SUP 1.68 HN ALA 57 - HA GLN 81 # SUP 1.78 Upper HA ARG+ 52 - HN PHE 60 3.64 9 1.14 2.54 +++ + + *+ + + # peak 658 # SUP 1.06 HA ARG+ 52 - HN ASP- 74 # SUP 0.13 HA LEU 50 - HN ARG+ 58 # SUP 1.06 HA2 GLY 47 - HN ARG+ 58 # SUP 1.00 HN ARG+ 58 - HA GLN 81 # SUP 0.78 Upper HB3 LEU 66 - HG2 ARG+ 78 2.38 11 1.53 2.80 ++++ +++* ++ + # peak 1091 # SUP 1.15 QB ALA 55 - HB3 LEU 66 # SUP 3.62 HB3 LEU 66 - HG2 LYS+ 77 # SUP 0.67 HB3 LEU 66 - HB2 LEU 79 # SUP 0.89 HB2 PHE 60 - HB2 TYR 87 # SUP 0.47 HB2 PHE 60 - HB3 TYR 87 # SUP 0.72 HB3 ASN 65 - HB2 TYR 87 # SUP 1.16 HB3 ASN 65 - HB3 TYR 87 # SUP 1.31 HB3 ASP- 74 - HB2 TYR 87 # SUP 0.58 Upper HB2 PHE 60 - QE PHE 70 2.85 7 1.21 2.28 +*+ + + ++ # peak 48 # SUP 2.84 HB3 PHE 60 - QE PHE 70 # SUP 0.85 HZ PHE 60 - HE1 HIS 75 # SUP 0.79 HZ PHE 41 - HE1 HIS 75 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 7 4.53 17.09 + ++ + * ++ Angle PSI PHE 41 114.00 136.00 17 14.37 48.64 ++++ +++++*+++++++ Angle PHI ASP- 42 231.00 279.00 16 14.39 39.16 ++++ +++++* ++++++ Angle PSI PRO 46 122.00 150.00 12 6.27 18.01 ++ ++ *++ ++++ + Angle PHI HIS 51 235.00 277.00 9 10.33 32.76 + +* + + ++ ++ Angle PSI HIS 51 112.00 150.00 14 17.77 58.58 +++++ +++ +++* ++ Angle PHI ARG+ 52 206.00 254.00 7 7.68 46.17 + + ++ +*+ Angle PSI ARG+ 52 129.00 163.00 17 29.28 67.53 + *++ +++++++++++++ Angle PHI CYS 53 265.00 307.00 16 23.03 52.18 ++++ ++++++ +++*+ + Angle PSI CYS 53 118.00 150.00 11 11.48 41.48 + +++ + *+ ++ + + Angle PHI LEU 54 289.00 309.00 17 12.84 33.42 ++++ +++++*+ ++++ ++ Angle PHI ALA 55 283.00 303.00 9 12.11 38.90 +* ++++ ++ + Angle PSI ALA 55 318.00 342.00 11 6.09 21.47 ++ ++ +++*+ ++ Angle PHI ARG+ 58 210.00 254.00 17 10.68 25.06 +++++++++++ + ++* ++ Angle PSI ARG+ 58 142.00 170.00 19 31.43 58.83 +++++++++++*++ +++++ Angle PHI TYR 59 206.00 254.00 16 16.87 45.40 + ++++ +++++ +++ *++ Angle PSI TYR 59 122.00 168.00 14 17.12 47.55 ++++*++ ++++ + ++ Angle PSI PHE 60 142.00 176.00 20 68.68 90.14 +++++++++++*++++++++ Angle PHI THR 64 280.00 300.00 19 13.50 21.84 +++++++++ +++++*++++ Angle PSI THR 64 309.00 329.00 7 3.58 14.78 + + *+ +++ Angle PHI ASN 65 287.00 307.00 13 8.00 22.22 ++++ + *+ ++ ++++ Angle PSI ASN 65 309.00 335.00 7 4.48 18.86 + +* ++ ++ Angle PHI LEU 66 285.00 305.00 16 14.91 28.75 + + ++*++++++ +++++ Angle PSI LEU 66 307.00 327.00 15 12.74 49.89 +++ +++++ ++++ *++ Angle PHI LYS+ 67 285.00 305.00 10 8.16 28.18 ++ + ++ +++ *+ Angle PSI THR 68 309.00 329.00 15 9.79 34.57 ++ +++ +++ +++*++ + Angle PHI HIS 69 285.00 305.00 9 7.39 20.97 + ++ ++ +*+ + Angle PSI HIS 69 311.00 331.00 13 8.50 30.55 + +++ ++ ++ ++ *++ Angle PHI PHE 70 266.00 302.00 13 9.93 23.49 +++++ ++* +++++ Angle PSI PHE 70 329.00 5.00 15 11.37 22.99 ++++++ +++*+ +++ + Angle PHI LYS+ 73 291.00 311.00 9 5.64 22.59 ++ +* +++ + + Angle PSI LYS+ 73 314.00 334.00 11 6.59 28.26 + + * + ++++ + ++ Angle PHI ASP- 74 285.00 305.00 10 6.02 19.56 + ++++++ * + + Angle PSI ASP- 74 308.00 328.00 12 6.49 17.09 + * + +++++ + + + + Angle PHI HIS 75 286.00 306.00 6 4.63 25.30 + *++ + + Angle PSI HIS 75 304.00 324.00 8 5.96 28.83 ++++ + + *+ Angle PHI LYS+ 76 285.00 305.00 14 6.73 17.76 +++ ++ +++ ++ ++* + Angle PSI LYS+ 76 310.00 330.00 19 14.45 29.67 +++++++++++*+++++++ Angle PHI LYS+ 77 285.00 305.00 11 10.25 33.22 + + ++* ++ +++ + Angle PSI LYS+ 77 308.00 328.00 12 10.87 36.83 + + * ++++ +++ + + Angle PHI ARG+ 78 287.00 307.00 13 8.42 26.59 + +++ ++*+ ++ + + + Angle PSI ARG+ 78 312.00 332.00 12 13.61 49.50 ++ ++*++ ++ + ++ Angle PHI LEU 79 285.00 305.00 11 13.99 55.51 + *+ ++++ + +++ Angle PSI LEU 79 310.00 330.00 15 12.47 24.22 +++++ +*+++++ +++ Angle PHI LYS+ 80 286.00 306.00 13 7.51 21.92 ++++ +++ +* + + ++ Angle PSI LYS+ 80 311.00 331.00 8 8.65 42.65 ++ + + + + * + Angle PHI GLN 81 282.00 302.00 13 10.74 32.51 + ++ ++ + ++ + ++* + Angle PSI GLN 81 312.00 338.00 6 3.47 20.79 ++ + * + + Angle PHI LEU 82 271.00 301.00 6 3.83 14.47 ++ + + *+ Angle PSI LEU 82 319.00 341.00 7 3.19 8.82 * + ++ + ++ 12 violated distance constraints. 50 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.36 +/- 1.14 A (2.16..6.53 A) Average heavy atom RMSD to mean : 4.09 +/- 1.11 A (2.93..7.25 A)