Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 94.45 3 77.9 1.88 46 30.3 0.44 30 577.7 74.99 2 99.63 3 86.8 1.92 78 41.9 0.61 32 469.4 57.20 3 104.32 4 84.0 3.19 56 35.3 0.48 23 439.4 82.69 4 105.28 5 80.1 2.11 79 47.6 0.73 33 510.5 76.28 5 105.45 3 80.2 3.33 53 31.9 0.54 38 570.0 72.64 6 106.11 9 74.8 2.39 80 46.5 0.65 26 498.4 41.36 7 106.21 6 88.2 1.95 65 40.8 0.63 29 471.5 54.59 8 106.34 2 82.3 1.83 90 49.6 0.86 31 487.3 69.62 9 106.87 3 78.3 2.33 64 39.8 0.92 25 550.7 68.22 10 106.89 2 84.0 1.85 60 34.7 0.65 29 582.4 86.65 11 106.96 4 78.4 1.79 52 32.3 0.50 36 732.4 92.05 12 107.90 4 71.6 2.08 56 38.1 0.64 29 658.9 84.12 13 108.43 2 71.2 1.54 71 38.6 0.72 35 812.1 75.61 14 109.77 4 83.6 2.13 56 37.5 0.67 36 680.5 52.25 15 109.89 1 85.9 3.15 70 42.9 0.72 29 568.0 48.18 16 109.94 5 82.9 2.21 72 38.9 0.61 28 561.5 78.66 17 110.70 6 85.8 2.45 50 33.6 0.61 30 611.4 48.15 18 112.50 4 79.2 2.69 80 46.7 0.85 33 601.7 48.74 19 112.56 7 83.4 1.81 61 40.1 0.62 30 624.1 65.02 20 112.94 2 90.4 1.88 57 35.1 0.55 38 725.5 68.52 Ave 107.16 4 81.4 2.23 65 39.1 0.65 31 586.7 67.28 +/- 4.26 2 5.0 0.50 12 5.4 0.12 4 95.5 14.36 Min 94.45 1 71.2 1.54 46 30.3 0.44 23 439.4 41.36 Max 112.94 9 90.4 3.33 90 49.6 0.92 38 812.1 92.05 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 QD1 LEU 66 - HN HIS 69 2.76 6 1.29 1.66 + + + + *+ # peak 494 # SUP 3.11 Upper HA TYR 59 - HN ASP- 62 4.62 6 0.88 2.21 + + + ++ * # peak 887 # SUP 5.95 Upper HE ARG+ 58 - HB ILE 61 4.74 6 1.08 2.11 * ++ ++ + # peak 1173 # SUP 2.12 HG3 PRO 46 - HE ARG+ 58 # SUP 0.24 Upper HG3 PRO 46 - HB3 SER 72 2.98 11 1.75 3.33 + * + ++++++++ # peak 760 # SUP 0.81 HG3 PRO 46 - HA ARG+ 71 # SUP 0.54 HG3 PRO 43 - HB3 SER 72 # SUP 0.82 HA PHE 41 - HG3 PRO 43 # SUP 1.38 HG3 PRO 43 - HA ARG+ 71 # SUP 0.38 HA PHE 41 - HG3 PRO 46 # SUP 0.60 HG3 PRO 46 - HA SER 72 # SUP 1.13 HG3 PRO 43 - HA SER 72 # SUP 0.53 Angle PHI PHE 41 238.00 286.00 9 6.63 21.79 *+ + +++ + + + Angle PSI PHE 41 114.00 136.00 19 16.31 40.40 *+++++++++++++++++ + Angle PHI ASP- 42 231.00 279.00 12 16.55 44.14 +++ + + +++ + *++ Angle PSI ASP- 42 118.00 152.00 13 19.26 68.52 + + + +++++++ ++ * Angle PSI PRO 46 122.00 150.00 15 12.20 35.35 +++++ +++ ++ ++*+ + Angle PHI HIS 51 235.00 277.00 14 10.14 23.34 ++ ++ * +++ + +++++ Angle PSI HIS 51 112.00 150.00 12 18.73 75.61 +++++ ++ +*+ ++ Angle PHI ARG+ 52 206.00 254.00 11 8.05 29.04 +++ + ++* ++++ Angle PSI ARG+ 52 129.00 163.00 14 15.24 65.02 + ++ + ++ ++++++*+ Angle PHI CYS 53 265.00 307.00 6 4.03 19.45 + + + * + + Angle PSI CYS 53 118.00 150.00 10 9.79 58.81 ++ ++*+ + ++ + Angle PHI LEU 54 289.00 309.00 9 7.24 28.03 ++++ +* ++ + Angle PHI ALA 55 283.00 303.00 12 10.15 37.27 ++ * + + ++++++ + Angle PSI ALA 55 318.00 342.00 6 4.48 19.15 *+ ++ + + Angle PSI ARG+ 58 142.00 170.00 15 11.86 35.63 +++ + + +++ +*+++++ Angle PHI TYR 59 206.00 254.00 15 13.63 36.13 ++ *+ ++ ++ +++ ++++ Angle PSI TYR 59 122.00 168.00 20 21.80 39.88 ++++++*+++++++++++++ Angle PSI PHE 60 142.00 176.00 20 63.17 92.05 ++++++++++*+++++++++ Angle PHI THR 64 280.00 300.00 8 6.22 17.97 + ++* + + ++ Angle PSI THR 64 309.00 329.00 12 7.03 17.31 * + ++ ++++++ ++ Angle PHI ASN 65 287.00 307.00 8 4.15 11.36 +++ + ++ + * Angle PSI ASN 65 309.00 335.00 7 5.60 31.28 + + + + * + + Angle PHI LEU 66 285.00 305.00 13 7.51 19.21 ++ + ++++ * +++++ Angle PSI LEU 66 307.00 327.00 9 4.56 12.18 + + +++ * ++ + Angle PHI LYS+ 67 285.00 305.00 11 8.69 33.19 ++ ++* + + + + ++ Angle PSI LYS+ 67 317.00 337.00 9 4.52 11.86 + + *++ + + ++ Angle PHI THR 68 284.00 304.00 7 4.01 13.41 + + + +*+ + Angle PSI THR 68 309.00 329.00 16 10.82 22.97 +++++ + ++++*+++++ Angle PHI HIS 69 285.00 305.00 11 8.26 22.78 ++ +*++ ++ ++ + Angle PSI HIS 69 311.00 331.00 16 12.77 31.86 ++ +++++ ++*+++ +++ Angle PHI PHE 70 266.00 302.00 9 8.45 48.08 +++++*+ ++ Angle PSI PHE 70 329.00 5.00 8 5.59 19.34 * +++ + ++ + Angle PHI LYS+ 73 291.00 311.00 16 9.58 28.85 + ++++++ *+ +++++++ Angle PSI LYS+ 73 314.00 334.00 10 10.17 43.00 + ++ + +++ +* + Angle PHI ASP- 74 285.00 305.00 9 11.77 48.15 + ++ + +++ * + Angle PSI ASP- 74 308.00 328.00 14 15.74 39.47 + +++ +++++++ +*+ Angle PHI HIS 75 286.00 306.00 13 22.51 65.19 + + +*++++++ +++ Angle PSI HIS 75 304.00 324.00 9 5.69 16.92 + ++ ++ + +*+ Angle PHI LYS+ 76 285.00 305.00 13 9.47 24.26 *+ +++ + ++++ + + + Angle PSI LYS+ 76 310.00 330.00 14 12.06 32.46 + + +++ ++*+ +++ ++ Angle PHI LYS+ 77 285.00 305.00 13 12.25 29.49 +++ + + + + +*++++ Angle PSI LYS+ 77 308.00 328.00 8 5.39 28.47 + + ++ + + *+ Angle PHI ARG+ 78 287.00 307.00 13 10.88 38.24 + + ++++ ++*++++ Angle PSI ARG+ 78 312.00 332.00 12 13.46 45.37 ++ +++ + +++ *+ + Angle PHI LEU 79 285.00 305.00 15 13.86 42.83 + ++++++ + *+ ++++ + Angle PSI LEU 79 310.00 330.00 12 8.31 26.77 ++ + + + + +++ +*+ Angle PHI LYS+ 80 286.00 306.00 9 6.13 24.10 +++ + ++ + +* Angle PSI LYS+ 80 311.00 331.00 11 12.25 42.20 + ++ +++ ++++ * Angle PHI GLN 81 282.00 302.00 17 17.09 42.26 ++++++ ++* ++++++++ Angle PSI GLN 81 312.00 338.00 7 3.66 23.79 + ++*+ + + Angle PHI LEU 82 271.00 301.00 14 7.85 29.31 + +++++*++ ++++ + 4 violated distance constraints. 51 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 5.00 +/- 0.85 A (3.86..6.26 A) Average heavy atom RMSD to mean : 5.76 +/- 0.75 A (4.72..6.98 A)