Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 147.69 10 114.1 2.78 92 53.0 0.81 23 483.2 78.11 2 151.18 6 120.3 2.33 98 54.5 0.70 30 581.3 73.68 3 152.21 8 108.0 2.41 119 62.3 0.74 27 529.8 68.49 4 152.97 11 113.0 2.97 107 58.3 0.78 28 507.9 54.66 5 153.65 10 114.2 2.06 91 52.4 0.59 32 693.8 57.22 6 154.28 6 111.1 1.87 91 52.5 0.80 32 709.4 95.70 7 154.31 9 114.7 2.65 115 62.3 0.67 29 452.0 45.99 8 156.52 11 115.8 2.28 82 48.6 0.77 35 660.5 58.14 9 156.65 7 109.0 2.18 118 62.0 0.94 27 583.0 67.79 10 157.78 9 110.7 2.02 112 61.9 0.85 34 613.4 72.22 11 157.82 12 112.6 3.71 93 53.2 0.69 25 533.2 74.48 12 158.01 7 109.5 2.34 112 62.5 0.85 41 694.9 76.53 13 161.68 9 108.1 1.99 110 63.8 1.05 31 697.2 59.31 14 162.26 9 111.9 2.06 148 74.0 0.89 27 583.8 53.18 15 163.08 8 115.0 2.20 99 58.3 0.93 33 723.3 70.14 16 163.81 9 118.8 2.04 110 61.6 0.64 37 688.4 55.53 17 164.67 5 121.9 1.78 83 53.1 0.82 32 761.3 73.34 18 166.34 9 122.5 2.09 103 60.5 0.87 31 654.0 61.71 19 168.63 9 116.0 2.16 116 60.8 0.79 34 732.5 98.39 20 169.94 6 112.9 2.01 103 59.0 0.86 38 823.2 98.38 Ave 158.67 9 114.0 2.30 105 58.7 0.80 31 635.3 69.65 +/- 5.97 2 4.2 0.43 15 5.6 0.11 4 97.9 14.54 Min 147.69 5 108.0 1.78 82 48.6 0.59 23 452.0 45.99 Max 169.94 12 122.5 3.71 148 74.0 1.05 41 823.2 98.39 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 3.92 8 1.34 2.08 +++ + + + + * # peak 325 # SUP 6.14 HB ILE 61 - HN ASP- 74 # SUP 0.97 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 4.63 8 1.18 2.09 + *++ + + + + # peak 480 # SUP 3.29 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 4.27 6 0.94 1.99 * + + + + + # peak 821 # SUP 8.49 HB3 HIS 51 - HN TYR 59 # SUP 0.15 Upper HA PHE 70 - QE PHE 70 3.29 6 1.42 1.71 + *++ + + # peak 1512 # SUP 4.78 Upper HA PHE 70 - HZ PHE 70 4.72 18 1.63 1.82 ++++ +*+++++++++++ + # peak 1516 # SUP 3.44 Upper HA TYR 59 - HG13 ILE 61 4.84 10 1.22 1.75 *++ ++ + ++ + + # peak 1588 # SUP 4.75 Upper HA ARG+ 52 - HN PHE 60 3.04 6 1.33 3.71 + + + * + + # peak 870 # SUP 0.88 HA ARG+ 52 - HN ASP- 74 # SUP 0.13 HG3 ARG+ 71 - HG2 LYS+ 80 # SUP 0.98 HB3 LEU 66 - HG3 LYS+ 80 # SUP 0.96 HB3 LEU 66 - HG2 LYS+ 80 # SUP 0.72 HG3 ARG+ 71 - HG3 LYS+ 80 # SUP 0.28 Angle PHI PHE 41 238.00 286.00 8 4.82 23.16 + ++ + ++* + Angle PSI PHE 41 114.00 136.00 13 8.60 31.06 + ++++ +* + ++ +++ Angle PHI ASP- 42 231.00 279.00 13 9.86 29.12 ++ +++ ++* + ++ + + Angle PSI ASP- 42 118.00 152.00 10 7.52 26.55 * ++ ++++ +++ Angle PSI PRO 46 122.00 150.00 13 9.73 29.74 ++ *+ ++ +++++++ Angle PHI HIS 51 235.00 277.00 9 6.74 18.99 + + + +++ + +* Angle PSI HIS 51 112.00 150.00 12 14.88 68.49 +*+++++ + + ++ + Angle PHI ARG+ 52 206.00 254.00 12 13.68 40.68 ++ ++* + +++ + ++ Angle PSI ARG+ 52 129.00 163.00 19 37.55 74.82 ++ ++++++++*++++++++ Angle PHI CYS 53 265.00 307.00 15 23.33 52.22 ++ ++ +++ ++ +*++++ Angle PSI CYS 53 118.00 150.00 8 8.35 48.12 + + * + ++ ++ Angle PHI LEU 54 289.00 309.00 10 7.25 18.18 +* + ++ + +++ + Angle PSI LEU 54 313.00 343.00 7 5.12 28.42 +* + + + + + Angle PHI ALA 55 283.00 303.00 14 14.82 55.07 ++++ ++++++ ++*+ Angle PHI ARG+ 58 210.00 254.00 10 7.16 25.77 + +++ + +++ *+ Angle PSI ARG+ 58 142.00 170.00 15 34.80 98.38 ++ + ++ +++++++ + +* Angle PHI TYR 59 206.00 254.00 16 23.25 44.14 +++++ *+ +++++++++ Angle PSI TYR 59 122.00 168.00 16 17.16 54.26 ++ + +++*++++ +++ ++ Angle PHI PHE 60 220.00 256.00 7 6.04 27.31 + +++* ++ Angle PSI PHE 60 142.00 176.00 20 62.78 98.39 ++++++++++++++++++*+ Angle PHI THR 64 280.00 300.00 15 13.56 55.53 ++++++ ++ ++ +*+ ++ Angle PSI THR 64 309.00 329.00 8 7.21 31.12 + *++ ++ + + Angle PHI ASN 65 287.00 307.00 10 7.52 30.77 *+ + ++++ ++ + Angle PSI ASN 65 309.00 335.00 15 17.08 51.13 ++ +++++ + ++ ++* ++ Angle PHI LEU 66 285.00 305.00 17 18.52 44.82 ++++++ ++++*+ ++++ + Angle PHI LYS+ 67 285.00 305.00 12 12.11 47.36 ++ + +++ +++*++ Angle PHI THR 68 284.00 304.00 10 7.98 45.99 + +* ++ ++ ++ + Angle PSI THR 68 309.00 329.00 11 6.33 15.57 ++++ ++ ++ +*+ Angle PHI HIS 69 285.00 305.00 17 11.30 22.29 +++++++++ +++ +*+++ Angle PSI HIS 69 311.00 331.00 10 6.00 20.43 + + + + ++++ +* Angle PSI PHE 70 329.00 5.00 14 11.48 39.28 ++ +++++++++ +*+ Angle PHI LYS+ 73 291.00 311.00 6 4.47 13.72 * ++ + + + Angle PSI LYS+ 73 314.00 334.00 10 10.64 55.45 + + ++ + ++ ++* Angle PHI ASP- 74 285.00 305.00 9 9.61 41.33 + +++ +++ +* Angle PSI ASP- 74 308.00 328.00 17 10.59 32.96 + +++++ +++++ ++++*+ Angle PSI HIS 75 304.00 324.00 9 6.60 29.44 + + + + +++ +* Angle PHI LYS+ 76 285.00 305.00 7 5.04 30.18 + ++ +* ++ Angle PSI LYS+ 76 310.00 330.00 11 7.75 31.56 + + *+ ++++ +++ Angle PHI LYS+ 77 285.00 305.00 12 9.71 23.17 +++ + ++ ++*+ ++ Angle PSI LYS+ 77 308.00 328.00 15 11.87 30.78 + ++ ++ +++*++++++ Angle PHI ARG+ 78 287.00 307.00 10 4.99 15.21 + ++ + + ++ +*+ Angle PSI ARG+ 78 312.00 332.00 13 12.63 37.28 ++ ++*+++++ +++ Angle PHI LEU 79 285.00 305.00 16 12.66 27.08 + ++++++* +++ +++++ Angle PSI LEU 79 310.00 330.00 12 12.18 34.25 * + +++ +++ ++++ Angle PHI LYS+ 80 286.00 306.00 10 8.47 26.50 + + ++ ++ *++ + Angle PSI LYS+ 80 311.00 331.00 10 11.88 36.75 *++ ++++ + + + Angle PHI GLN 81 282.00 302.00 17 13.20 26.70 + ++++++++ +++ +*+++ Angle PSI GLN 81 312.00 338.00 9 4.61 14.72 ++* +++ ++ + Angle PHI LEU 82 271.00 301.00 11 5.69 22.83 + + ++*++ ++ + + 7 violated distance constraints. 49 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.15 +/- 0.86 A (2.96..6.72 A) Average heavy atom RMSD to mean : 4.76 +/- 0.78 A (3.53..7.02 A)