Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 148.26 9 106.2 3.13 76 44.0 0.69 28 669.5 63.29 2 150.61 7 105.8 1.96 109 64.3 0.91 32 598.6 63.84 3 151.52 10 115.5 2.14 110 61.8 1.19 37 545.6 37.58 4 152.41 7 110.8 2.40 83 50.2 0.77 33 681.4 86.74 5 152.95 6 102.6 3.03 79 46.6 0.70 28 731.1 81.89 6 153.42 6 106.8 2.43 96 54.1 0.90 33 690.0 57.40 7 153.48 5 122.5 2.01 80 51.3 0.76 31 656.2 85.11 8 153.55 11 110.0 2.57 85 53.6 0.76 33 640.5 74.14 9 157.33 6 114.0 2.09 95 55.7 0.78 29 720.4 62.72 10 157.51 6 125.6 2.05 117 64.3 0.78 31 594.1 65.00 11 159.43 11 106.7 2.91 76 44.0 0.72 30 709.6 73.35 12 160.55 8 113.5 2.55 107 58.4 0.95 33 705.7 72.80 13 160.65 10 116.5 2.53 101 55.6 0.81 27 566.2 77.91 14 161.04 11 116.7 2.09 105 58.8 0.89 28 601.5 75.83 15 161.55 9 112.8 3.16 120 64.1 0.80 36 728.8 61.67 16 161.65 8 125.4 2.35 95 54.7 0.87 36 713.0 59.97 17 164.87 8 119.0 2.39 96 55.8 0.86 35 682.7 87.14 18 164.87 9 112.8 1.95 115 62.6 0.76 34 670.9 88.85 19 165.96 13 125.0 2.22 110 61.0 0.70 36 615.7 45.00 20 166.32 5 116.2 2.14 110 57.7 0.63 34 806.5 80.23 Ave 157.90 8 114.2 2.41 98 55.9 0.81 32 666.4 70.02 +/- 5.42 2 6.7 0.38 14 6.2 0.12 3 63.0 13.61 Min 148.26 5 102.6 1.95 76 44.0 0.63 27 545.6 37.58 Max 166.32 13 125.6 3.16 120 64.3 1.19 37 806.5 88.85 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 9 1.38 2.10 ++ + + + +++ * # 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 ARG+ 52 - HB2 LEU 79 3.82 6 1.02 2.43 + * +++ + # peak 739 # SUP 2.19 HN ARG+ 52 - HG2 ARG+ 78 # SUP 2.04 HN ARG+ 52 - HG2 LYS+ 77 # SUP 1.40 HN ARG+ 52 - QB ALA 55 # SUP 0.96 HN ARG+ 52 - HG2 LYS+ 80 # SUP 0.28 Upper HA PHE 70 - QE PHE 70 3.29 6 1.41 1.65 + * ++ + + # peak 1512 # SUP 4.78 Upper HA PHE 70 - HZ PHE 70 4.72 18 1.64 1.89 +++++++++++*++++ ++ # peak 1516 # SUP 3.44 Upper HA TYR 59 - HG13 ILE 61 4.84 11 1.31 1.86 ++++ + ++++ *+ # peak 1588 # SUP 4.75 Upper HB2 PHE 60 - QD PHE 70 2.37 7 1.06 2.40 +* +++++ # peak 1091 # SUP 3.02 HB3 CYS 53 - QD PHE 70 # SUP 1.90 QD PHE 70 - HB2 ASP- 74 # SUP 0.39 HB2 ASP- 44 - QD PHE 70 # SUP 0.32 HB2 ASN 65 - QD PHE 70 # SUP 0.38 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 1.17 HB3 ASN 65 - HB3 TYR 87 # SUP 1.31 HB3 ASP- 74 - HB2 TYR 87 # SUP 0.44 Upper HB2 ARG+ 52 - HA PHE 60 3.24 6 0.80 2.02 ++ + + +* # peak 148 # SUP 1.71 QE PHE 60 - HN ARG+ 71 # SUP 1.15 QE PHE 60 - HN LEU 66 # SUP 2.49 Angle PHI PHE 41 238.00 286.00 10 7.21 25.72 ++ + + ++ *+ ++ Angle PSI PHE 41 114.00 136.00 9 5.11 27.36 + ++ + * ++ ++ Angle PSI ASP- 42 118.00 152.00 13 10.98 29.21 ++ + + + +++ +++ *+ Angle PSI PRO 46 122.00 150.00 8 5.81 23.79 + ++ ++ + * + Angle PHI HIS 51 235.00 277.00 13 9.60 30.69 ++ + +++++ +*++ + Angle PSI HIS 51 112.00 150.00 16 16.96 65.00 + ++++++ *+ + ++++++ Angle PHI ARG+ 52 206.00 254.00 9 8.43 29.60 + + + + + ++*+ Angle PSI ARG+ 52 129.00 163.00 19 38.33 68.83 ++++++*++ ++++++++++ Angle PHI CYS 53 265.00 307.00 16 22.48 53.82 ++ ++++*+ +++ ++ +++ Angle PSI CYS 53 118.00 150.00 13 14.49 42.68 * ++ +++++ ++++ + Angle PHI LEU 54 289.00 309.00 7 4.50 19.22 + *+ +++ + Angle PSI LEU 54 313.00 343.00 13 13.35 48.41 + + *+++ ++ +++ + + Angle PHI ALA 55 283.00 303.00 15 15.96 46.19 +++++ ++ ++ +++++ * Angle PSI ALA 55 318.00 342.00 9 5.06 20.36 + +*++ +++ + Angle PHI ARG+ 58 210.00 254.00 11 8.98 37.58 +* ++ + +++ ++ + Angle PSI ARG+ 58 142.00 170.00 13 32.65 87.14 ++ ++++ + ++ ++ *+ Angle PHI TYR 59 206.00 254.00 15 26.33 51.73 + ++*+++++ + ++ +++ Angle PSI TYR 59 122.00 168.00 18 21.39 62.72 ++ +++++*++++++++ ++ Angle PSI PHE 60 142.00 176.00 20 63.70 88.85 +++++++++++++++++*++ Angle PHI THR 64 280.00 300.00 17 15.84 35.93 *++ ++++++++++++ ++ Angle PSI THR 64 309.00 329.00 13 11.42 47.57 +++ + +++ ++++ +* Angle PHI ASN 65 287.00 307.00 11 8.63 31.56 +++ +++ * + ++ + Angle PSI ASN 65 309.00 335.00 14 22.76 59.97 ++ ++ + +++ +*++++ Angle PHI LEU 66 285.00 305.00 20 23.77 59.21 +++++++++++++++++++* Angle PSI LEU 66 307.00 327.00 8 5.10 21.41 +* ++ ++ ++ Angle PHI LYS+ 67 285.00 305.00 11 9.26 32.99 ++++++ +* + ++ Angle PSI LYS+ 67 317.00 337.00 6 2.78 8.85 *+ + + + + Angle PSI THR 68 309.00 329.00 10 5.66 15.28 *+++++ + + ++ Angle PHI HIS 69 285.00 305.00 12 11.56 29.95 + ++ + *+++ ++ + + Angle PSI PHE 70 329.00 5.00 9 6.62 24.65 +++ + + +++* Angle PHI LYS+ 73 291.00 311.00 16 8.46 17.32 ++++ + +++ ++++*+++ Angle PSI LYS+ 73 314.00 334.00 9 7.69 36.96 ++* ++ + +++ Angle PHI ASP- 74 285.00 305.00 16 14.54 39.51 ++ *++ ++++ +++++++ Angle PSI ASP- 74 308.00 328.00 10 5.98 16.84 * + + +++++ ++ Angle PHI HIS 75 286.00 306.00 8 5.11 20.03 + + + + + +*+ Angle PSI HIS 75 304.00 324.00 7 6.86 33.43 ++ +* ++ + Angle PHI LYS+ 76 285.00 305.00 12 7.97 21.09 + + ++++ + +++*+ Angle PSI LYS+ 76 310.00 330.00 12 8.09 27.54 +++++++ ++ + *+ Angle PHI LYS+ 77 285.00 305.00 11 9.24 28.03 +*+ + + ++ ++ ++ Angle PSI LYS+ 77 308.00 328.00 14 11.62 34.00 + ++ ++*++++++ ++ Angle PHI ARG+ 78 287.00 307.00 7 5.23 31.16 + + * + + + + Angle PSI ARG+ 78 312.00 332.00 14 17.02 44.87 +*+ + +++++ ++ +++ Angle PHI LEU 79 285.00 305.00 14 11.20 33.49 +*+ ++ + + ++++++ + Angle PSI LEU 79 310.00 330.00 16 10.68 39.09 +++++*++ +++++ +++ Angle PHI LYS+ 80 286.00 306.00 9 5.45 21.72 ++ * + + ++++ Angle PSI LYS+ 80 311.00 331.00 16 19.45 44.47 +++++ ++ ++++++ ++* Angle PHI GLN 81 282.00 302.00 20 17.60 32.70 +++++++++++++++++++* Angle PSI GLN 81 312.00 338.00 10 5.22 15.48 ++ + * ++++++ Angle PHI LEU 82 271.00 301.00 15 9.32 17.70 *+ +++++ +++ +++++ Angle PHI GLU- 90 283.00 303.00 6 4.13 14.05 ++ + * ++ 7 violated distance constraints. 50 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.18 +/- 0.39 A (3.35..4.85 A) Average heavy atom RMSD to mean : 4.82 +/- 0.38 A (4.26..5.60 A)