Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 133.88 9 112.7 2.15 77 45.3 0.76 26 479.5 47.06 2 142.80 11 114.0 1.88 99 55.6 0.71 26 442.0 59.53 3 143.19 4 106.4 3.07 93 55.4 0.81 33 625.9 85.01 4 143.95 9 114.5 2.67 88 53.9 0.63 30 525.8 60.70 5 144.39 8 114.3 2.61 85 53.2 0.83 32 595.2 47.19 6 144.52 8 108.0 1.91 87 49.0 0.78 32 611.5 57.72 7 146.91 14 110.8 2.43 100 55.4 0.66 30 501.9 50.35 8 149.82 12 109.3 2.32 93 54.7 0.71 29 589.6 57.51 9 151.55 5 115.7 2.16 93 54.2 0.76 29 678.9 75.68 10 151.93 13 110.7 2.04 77 47.7 0.86 30 667.8 79.29 11 152.99 10 115.1 2.13 91 50.2 0.70 33 563.7 88.50 12 153.61 10 115.2 2.38 115 61.9 0.85 31 577.9 58.05 13 154.70 10 111.8 2.08 112 63.8 0.84 29 545.8 57.19 14 157.30 10 117.0 2.27 97 58.1 1.01 27 580.9 66.11 15 159.29 8 121.7 2.51 133 69.0 0.94 27 436.6 47.61 16 160.41 9 115.0 1.78 114 62.4 0.79 33 680.2 69.89 17 160.90 9 113.4 2.23 130 67.0 0.78 32 563.9 59.98 18 161.20 7 112.4 2.99 112 62.3 0.87 37 708.0 82.01 19 162.16 13 114.0 2.49 99 54.9 0.77 33 660.4 62.12 20 163.54 8 118.4 1.95 102 61.9 0.89 28 584.7 82.27 Ave 151.95 9 113.5 2.30 100 56.8 0.80 30 581.0 64.69 +/- 7.95 2 3.4 0.34 15 6.2 0.09 3 75.6 12.92 Min 133.88 4 106.4 1.78 77 45.3 0.63 26 436.6 47.06 Max 163.54 14 121.7 3.07 133 69.0 1.01 37 708.0 88.50 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 HA TYR 59 - HN ILE 61 3.60 11 1.38 2.23 + +++++ ++ + * + # peak 455 # SUP 6.48 Upper HN ALA 57 - HB2 PHE 60 4.63 6 1.05 2.33 ++ ++ + * # peak 480 # SUP 3.29 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HA TYR 59 - HN ASP- 62 4.53 6 1.18 2.51 ++ + + * + # peak 887 # SUP 6.38 Upper HA PHE 70 - QE PHE 70 3.29 7 1.47 1.75 + + + + + * + # peak 1512 # SUP 4.78 Upper HA PHE 70 - HZ PHE 70 4.72 20 1.69 1.88 ++++++++++++++*+++++ # peak 1516 # SUP 3.44 Upper HA TYR 59 - HG13 ILE 61 4.84 13 1.38 1.91 + ++ ++ +++*+ ++ + # peak 1588 # SUP 4.75 Upper HB2 ARG+ 52 - HA PHE 60 3.24 6 0.89 1.74 * + + ++ + # peak 148 # SUP 1.71 QE PHE 60 - HN ARG+ 71 # SUP 1.15 QE PHE 60 - HN LEU 66 # SUP 2.49 Upper HB2 PHE 60 - QE PHE 70 2.68 10 1.37 3.07 ++*++ + + + + + # peak 723 # SUP 2.87 HB3 PHE 60 - QE PHE 70 # SUP 0.84 HB3 ASP- 42 - HB3 GLN 89 # SUP 1.50 Angle PHI PHE 41 238.00 286.00 9 5.32 17.14 ++*++ + + + + Angle PSI PHE 41 114.00 136.00 6 5.14 17.83 +++* + + Angle PHI ASP- 42 231.00 279.00 7 5.17 24.81 + + +* + + + Angle PSI ASP- 42 118.00 152.00 11 8.35 29.95 + +++* +++ + ++ Angle PSI PRO 46 122.00 150.00 15 8.13 14.62 ++++++ +++++ *+ ++ Angle PHI HIS 51 235.00 277.00 7 5.85 24.98 ++ + * + ++ Angle PSI HIS 51 112.00 150.00 12 19.51 60.70 + *++ + +++++ ++ Angle PHI ARG+ 52 206.00 254.00 8 12.89 41.06 + + + ++ + * + Angle PSI ARG+ 52 129.00 163.00 15 24.60 62.12 +++++ ++++ + +++*+ Angle PHI CYS 53 265.00 307.00 16 21.12 79.29 ++++++ + *++++ ++ ++ Angle PSI CYS 53 118.00 150.00 11 11.14 75.68 + ++ *+ + + ++++ Angle PHI LEU 54 289.00 309.00 8 6.37 18.91 +++ * + +++ Angle PSI LEU 54 313.00 343.00 9 9.00 34.37 + + +++ *+ ++ Angle PHI ALA 55 283.00 303.00 8 12.22 43.37 + + + +++ +* Angle PSI ALA 55 318.00 342.00 8 6.91 26.22 + + * +++++ Angle PHI ARG+ 58 210.00 254.00 6 5.30 25.81 + + + + * + Angle PSI ARG+ 58 142.00 170.00 14 26.36 82.27 + ++ +++++++ + ++* Angle PHI TYR 59 206.00 254.00 15 18.75 59.98 + +++++++++ + +*++ Angle PSI TYR 59 122.00 168.00 14 16.41 57.72 + + +* +++ ++ +++++ Angle PSI PHE 60 142.00 176.00 20 54.46 88.50 ++++++++++*+++++++++ Angle PHI THR 64 280.00 300.00 15 10.04 23.80 + +*+++ +++ ++++ ++ Angle PSI THR 64 309.00 329.00 8 9.00 46.03 + + + * + + + + Angle PHI ASN 65 287.00 307.00 10 6.70 25.72 + * +++ ++++ + Angle PSI ASN 65 309.00 335.00 16 18.79 58.47 ++++ + +*++ +++++++ Angle PHI LEU 66 285.00 305.00 15 15.88 42.60 + +++ ++++ ++++*++ Angle PSI LEU 66 307.00 327.00 10 5.85 19.21 +++++ + + ++ * Angle PHI LYS+ 67 285.00 305.00 9 5.40 23.87 + ++ + + *+++ Angle PSI LYS+ 67 317.00 337.00 6 3.86 18.91 + +*++ + Angle PHI THR 68 284.00 304.00 9 7.48 25.61 + ++* +++++ Angle PSI THR 68 309.00 329.00 9 5.84 15.39 + +++ ++ +* + Angle PHI HIS 69 285.00 305.00 12 11.49 32.64 + ++ ++++++* + + Angle PHI PHE 70 266.00 302.00 6 3.78 17.62 + * + + + + Angle PSI PHE 70 329.00 5.00 12 10.12 32.92 +* ++ + ++++++ + Angle PHI LYS+ 73 291.00 311.00 14 7.91 17.45 ++ + +* +++++++++ Angle PSI LYS+ 73 314.00 334.00 7 5.71 19.50 + + + + +*+ Angle PHI ASP- 74 285.00 305.00 11 8.87 31.77 +++ + * + +++++ Angle PSI ASP- 74 308.00 328.00 13 9.24 20.00 ++ +++++ ++ + +*+ Angle PHI HIS 75 286.00 306.00 11 8.15 22.97 ++ + ++*+ + +++ Angle PSI HIS 75 304.00 324.00 11 6.42 22.88 + + *+ ++++ ++ + Angle PHI LYS+ 76 285.00 305.00 11 5.54 14.90 +++ * +++ ++++ Angle PSI LYS+ 76 310.00 330.00 15 9.93 29.61 + + ++++ + +++++++* Angle PHI LYS+ 77 285.00 305.00 15 7.37 25.48 +++ +++++ + +++++* Angle PSI LYS+ 77 308.00 328.00 15 13.31 29.31 + ++++ + ++++++ *++ Angle PHI ARG+ 78 287.00 307.00 8 5.12 19.20 + *+ + + +++ Angle PSI ARG+ 78 312.00 332.00 14 16.19 42.94 + + ++++*++ ++ +++ Angle PHI LEU 79 285.00 305.00 13 9.50 31.57 +++ +++++ + + * ++ Angle PSI LEU 79 310.00 330.00 15 9.76 22.81 +++++++++ ++ +++* Angle PHI LYS+ 80 286.00 306.00 9 5.23 18.48 ++ ++ ++ + + * Angle PSI LYS+ 80 311.00 331.00 12 14.36 39.54 + + + +*++ ++ +++ Angle PHI GLN 81 282.00 302.00 17 15.06 29.39 ++++++++++ + ++++*+ Angle PSI GLN 81 312.00 338.00 6 3.38 13.96 ++ ++ + * Angle PHI LEU 82 271.00 301.00 11 5.23 12.11 + + ++* + ++ + ++ 8 violated distance constraints. 52 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.41 +/- 0.58 A (3.54..5.74 A) Average heavy atom RMSD to mean : 5.06 +/- 0.66 A (4.24..6.67 A)