Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 98.53 3 76.5 1.87 61 38.7 0.60 28 508.1 79.50 2 99.79 2 85.2 2.79 62 36.7 0.60 26 463.5 42.49 3 100.09 4 75.6 3.10 48 34.7 0.72 30 519.6 67.83 4 100.87 6 79.2 2.28 65 41.9 0.69 28 490.6 31.68 5 101.52 6 76.5 1.82 60 38.4 0.60 31 542.9 90.33 6 102.64 1 81.6 2.75 45 28.6 0.54 32 657.4 54.22 7 104.44 2 79.3 1.93 78 44.7 0.67 29 601.9 55.11 8 105.71 4 80.3 2.31 57 36.9 0.53 36 594.9 71.67 9 105.80 3 83.6 1.96 61 35.7 0.53 29 648.5 59.06 10 106.49 5 73.9 2.14 73 42.9 0.81 38 633.1 51.58 11 106.53 6 76.5 2.72 53 39.3 0.77 27 574.9 44.97 12 108.19 6 73.0 2.04 74 42.2 0.74 34 696.1 60.04 13 108.36 4 76.7 2.66 61 37.6 0.54 36 653.1 51.00 14 109.45 5 78.3 1.85 54 39.0 0.59 31 661.6 80.50 15 109.55 6 79.7 2.58 64 40.2 0.64 34 622.2 47.55 16 109.71 4 73.2 2.47 74 43.2 0.65 33 668.8 74.87 17 109.74 7 80.9 1.82 66 39.0 0.59 37 613.5 47.65 18 109.95 4 79.3 1.99 88 53.5 1.14 29 474.2 59.50 19 110.28 3 80.4 2.73 65 38.9 0.61 29 638.3 53.36 20 110.35 5 86.0 1.91 67 38.1 0.51 29 589.8 70.52 Ave 105.90 4 78.8 2.29 64 39.5 0.65 31 592.7 59.67 +/- 3.91 2 3.6 0.40 10 4.7 0.14 3 68.5 14.39 Min 98.53 1 73.0 1.82 45 28.6 0.51 26 463.5 31.68 Max 110.35 7 86.0 3.10 88 53.5 1.14 38 696.1 90.33 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 3.67 6 1.18 1.86 + * ++ + + # peak 455 # SUP 5.73 Upper HA TYR 59 - HN ASP- 62 4.62 6 0.89 2.03 + + + * + + # peak 887 # SUP 5.95 Upper HG3 PRO 46 - HB3 SER 72 2.98 16 2.03 3.10 ++*+ ++++++ + ++ +++ # 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 10 8.53 31.94 + ++* + + ++ + + Angle PSI PHE 41 114.00 136.00 11 11.15 46.07 + + +++ ++ ++ +* Angle PHI ASP- 42 231.00 279.00 15 20.78 48.42 ++++++ +++ ++ *+ ++ Angle PSI ASP- 42 118.00 152.00 19 29.07 60.04 +++++++++++*++++ +++ Angle PSI PRO 46 122.00 150.00 16 8.66 19.21 ++ +*++++++++++ ++ Angle PHI HIS 51 235.00 277.00 8 5.51 18.70 +++* + + + + Angle PSI HIS 51 112.00 150.00 15 13.23 39.33 ++++ ++ +++++*+++ Angle PHI ARG+ 52 206.00 254.00 11 8.91 28.39 +++++ + *+ +++ Angle PSI ARG+ 52 129.00 163.00 13 9.34 22.70 ++++++++ + + ++* Angle PHI CYS 53 265.00 307.00 12 7.55 23.65 ++ +++ + +++ +* + Angle PSI CYS 53 118.00 150.00 17 15.05 47.66 ++ +++++++++++++ *+ Angle PHI LEU 54 289.00 309.00 17 12.29 26.46 ++ +++++*+++++ ++ ++ Angle PHI ALA 55 283.00 303.00 13 9.48 27.29 + +++*++ ++ +++ + Angle PSI ALA 55 318.00 342.00 10 5.97 18.03 ++ + + + ++++ * Angle PHI ARG+ 58 210.00 254.00 9 4.50 13.81 + ++ +++ *++ Angle PSI ARG+ 58 142.00 170.00 10 9.05 28.02 + ++++++ *+ + Angle PHI TYR 59 206.00 254.00 18 20.09 40.85 ++++ +++++++++++ *++ Angle PSI TYR 59 122.00 168.00 20 25.10 41.18 +++++++++++++++++*++ Angle PSI PHE 60 142.00 176.00 20 56.49 90.33 ++++*+++++++++++++++ Angle PHI THR 64 280.00 300.00 12 8.63 26.33 ++ *+ + + + +++++ Angle PSI THR 64 309.00 329.00 11 9.52 57.84 + + ++ + ++*++ + Angle PHI ASN 65 287.00 307.00 10 5.99 21.72 + + ++ + ++++* Angle PSI ASN 65 309.00 335.00 10 8.18 40.22 ++ + + ++ * +++ Angle PHI LEU 66 285.00 305.00 8 7.06 53.06 + + + +* +++ Angle PHI LYS+ 67 285.00 305.00 11 8.28 41.07 + + + * + + + ++++ Angle PHI THR 68 284.00 304.00 6 3.61 15.22 * + ++ ++ Angle PSI THR 68 309.00 329.00 16 11.27 28.73 +++ +++++*+++ +++ + Angle PHI HIS 69 285.00 305.00 11 7.51 19.96 +++++++ + * ++ Angle PSI HIS 69 311.00 331.00 18 20.89 47.96 +++ ++++ +++++++++*+ Angle PHI PHE 70 266.00 302.00 14 19.88 52.60 + ++ ++++ *+++ +++ Angle PSI PHE 70 329.00 5.00 6 4.06 15.76 + + + *++ Angle PHI LYS+ 73 291.00 311.00 12 8.05 22.91 ++* ++ +++ + + ++ Angle PSI LYS+ 73 314.00 334.00 8 6.72 42.38 + ++* ++++ Angle PHI ASP- 74 285.00 305.00 10 7.17 38.09 +++ + * +++ + + Angle PSI ASP- 74 308.00 328.00 11 13.98 44.97 + ++ +++*+ ++ + Angle PHI HIS 75 286.00 306.00 13 15.79 54.22 + ++ *+ ++++ +++ + Angle PSI HIS 75 304.00 324.00 8 5.93 25.80 + + +* + + ++ Angle PHI LYS+ 76 285.00 305.00 12 7.50 21.69 +++ + ++ +*++++ Angle PSI LYS+ 76 310.00 330.00 13 10.78 31.68 ++*++ ++++ +++ + Angle PHI LYS+ 77 285.00 305.00 13 11.57 28.79 + +* + +++++++++ Angle PSI LYS+ 77 308.00 328.00 10 9.16 34.69 + + ++* +++++ Angle PHI ARG+ 78 287.00 307.00 16 12.55 23.40 +++++++*++++ ++ + + Angle PSI ARG+ 78 312.00 332.00 10 10.69 41.05 ++ + ++ + + * ++ Angle PHI LEU 79 285.00 305.00 13 13.11 36.68 + +++* + +++ +++ + Angle PSI LEU 79 310.00 330.00 14 14.84 74.87 ++++ + + +++++* ++ Angle PHI LYS+ 80 286.00 306.00 12 10.87 24.90 + + ++ ++ ++++ * + Angle PSI LYS+ 80 311.00 331.00 11 8.27 28.36 + ++++* + + +++ Angle PHI GLN 81 282.00 302.00 14 12.33 43.67 ++ ++* + + + ++++++ Angle PSI GLN 81 312.00 338.00 6 3.39 12.17 * + + + ++ Angle PHI LEU 82 271.00 301.00 7 3.58 16.78 + * ++ + + + 3 violated distance constraints. 50 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 5.32 +/- 1.40 A (3.52..8.25 A) Average heavy atom RMSD to mean : 5.86 +/- 1.13 A (4.35..8.12 A)