Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 101.03 8 83.8 2.33 74 44.3 0.72 25 421.2 51.23 2 103.49 3 92.4 1.82 87 49.0 0.74 16 279.7 42.92 3 106.05 4 95.7 1.86 66 43.6 0.71 22 332.5 40.04 4 106.30 3 84.9 1.71 107 59.5 0.77 28 391.0 54.73 5 110.11 5 86.4 2.42 71 44.5 0.79 32 439.5 49.46 6 111.32 8 95.6 2.03 69 39.3 0.90 23 336.9 54.31 7 113.15 6 89.5 2.24 63 42.9 0.81 25 438.5 69.75 8 114.85 6 89.7 2.12 89 50.5 1.00 24 396.4 33.60 9 117.30 7 97.6 2.14 50 35.2 0.85 24 453.2 57.35 10 118.03 6 94.5 2.37 97 51.5 0.67 22 390.4 58.04 11 119.44 5 97.5 2.55 77 48.4 0.80 23 387.4 46.34 12 125.16 8 93.3 2.32 101 55.3 0.72 23 406.6 50.71 13 125.58 3 87.7 1.80 86 50.0 0.69 30 652.1 57.56 14 126.40 11 102.3 2.56 75 45.5 0.65 28 443.7 49.04 15 127.12 9 95.8 2.12 90 58.8 0.84 29 455.5 52.88 16 127.73 5 101.3 2.18 72 43.0 0.69 30 595.0 54.52 17 127.91 6 102.4 2.38 83 49.2 0.68 28 504.0 45.15 18 128.27 6 97.5 1.91 90 54.4 0.79 31 484.2 37.95 19 128.73 8 93.1 2.77 95 52.2 0.71 28 431.6 33.29 20 130.06 5 96.3 2.77 102 57.9 0.82 29 487.8 47.32 Ave 118.40 6 93.9 2.22 82 48.8 0.77 26 436.4 49.31 +/- 9.32 2 5.3 0.30 14 6.4 0.08 4 82.6 8.71 Min 101.03 3 83.8 1.71 50 35.2 0.65 16 279.7 33.29 Max 130.06 11 102.4 2.77 107 59.5 1.00 32 652.1 69.75 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 3.56 16 1.76 2.18 +++ ++ ++ ++ ++*++++ # peak 455 # SUP 6.61 Upper HN ALA 57 - HB2 PHE 60 4.95 7 1.29 2.77 + + + ++ +* # peak 480 # SUP 3.62 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN PHE 60 - HN ASN 65 3.80 6 1.10 2.45 + + ++ + * # peak 463 # SUP 0.66 HN HIS 51 - HN PHE 60 # SUP 1.82 HN ASN 65 - HN ASP- 74 # SUP 0.35 HN HIS 51 - HN ASP- 74 # SUP 0.66 HN ILE 61 - HN LYS+ 67 # SUP 1.97 HN ALA 57 - HN ILE 61 # SUP 1.33 Angle PHI PHE 41 238.00 286.00 7 3.48 9.11 + *++ + ++ Angle PSI PHE 41 114.00 136.00 11 6.09 20.01 + ++ + ++ *+ ++ + Angle PHI ASP- 42 231.00 279.00 8 7.54 28.03 + + + *+ +++ Angle PSI ASP- 42 118.00 152.00 7 2.94 14.28 + + + + +* + Angle PSI PRO 46 122.00 150.00 8 5.66 28.67 + + *+ + +++ Angle PHI HIS 51 235.00 277.00 7 5.21 28.55 + + + * + + + Angle PSI HIS 51 112.00 150.00 14 9.12 23.07 ++++*++ + + +++ ++ Angle PHI ARG+ 52 206.00 254.00 8 6.63 35.03 + ++ + + * + + Angle PSI ARG+ 52 129.00 163.00 14 11.97 55.96 +++++ ++ +*++ +++ Angle PHI CYS 53 265.00 307.00 12 11.67 37.95 + + + ++ ++ + +*++ Angle PSI CYS 53 118.00 150.00 11 13.38 69.75 ++ +*+ + +++ ++ Angle PHI LEU 54 289.00 309.00 10 7.31 25.20 + +* + ++ ++++ Angle PHI ALA 55 283.00 303.00 11 8.81 30.46 + +++ + ++ +*++ Angle PSI ALA 55 318.00 342.00 6 4.35 14.52 + * + + + + Angle PHI ARG+ 58 210.00 254.00 7 5.44 37.15 ++ + + + + * Angle PSI ARG+ 58 142.00 170.00 11 10.75 50.23 ++ ++ + + *++ + + Angle PHI TYR 59 206.00 254.00 10 12.46 48.91 + + + + + + * +++ Angle PSI TYR 59 122.00 168.00 8 7.44 39.09 ++ + * ++++ Angle PHI PHE 60 220.00 256.00 6 3.86 15.28 + + *++ + Angle PSI PHE 60 142.00 176.00 20 45.83 61.20 ++++++*+++++++++++++ Angle PHI THR 64 280.00 300.00 8 7.62 29.81 ++ + ++ + +* Angle PSI THR 64 309.00 329.00 8 10.61 57.56 + + + + + * + + Angle PHI ASN 65 287.00 307.00 9 4.91 14.36 + + + + * + + ++ Angle PHI LEU 66 285.00 305.00 17 17.58 35.83 ++++++ +++++*++++ + Angle PSI LEU 66 307.00 327.00 7 4.19 21.13 + ++ + + + * Angle PSI THR 68 309.00 329.00 20 17.90 26.07 +++++++++++++*++++++ Angle PHI HIS 69 285.00 305.00 17 9.74 18.98 + +++++++++++* ++++ Angle PHI PHE 70 266.00 302.00 8 4.87 14.37 + +* + +++ + Angle PSI PHE 70 329.00 5.00 17 16.68 36.09 ++++++++ ++*+++ +++ Angle PHI LYS+ 73 291.00 311.00 9 6.01 30.97 + ++ + +++ +* Angle PSI LYS+ 73 314.00 334.00 8 4.79 16.74 + + +++ *++ Angle PHI ASP- 74 285.00 305.00 11 7.02 21.85 ++++ + +++ *+ + Angle PSI ASP- 74 308.00 328.00 15 12.27 39.34 + +*+++ + +++++ +++ Angle PHI HIS 75 286.00 306.00 14 9.78 27.80 ++++ +++ ++ ++++ * Angle PSI HIS 75 304.00 324.00 11 7.03 22.77 + + +++ +*+ ++ + Angle PHI LYS+ 76 285.00 305.00 17 9.92 26.07 +++++ ++ +*++++++++ Angle PSI LYS+ 76 310.00 330.00 12 8.21 32.61 ++++ + + ++*+ ++ Angle PHI LYS+ 77 285.00 305.00 10 6.74 26.26 + ++ +++++ * + Angle PSI LYS+ 77 308.00 328.00 14 8.08 26.13 + ++ +++ +++++ ++ * Angle PHI ARG+ 78 287.00 307.00 11 5.96 21.57 +++ ++ ++++ *+ Angle PSI ARG+ 78 312.00 332.00 13 10.39 32.88 + ++++++ ++ + *++ Angle PHI LEU 79 285.00 305.00 11 8.92 29.15 + ++ + ++ ++ +* + Angle PSI LEU 79 310.00 330.00 8 6.21 22.48 ++ + + ++* + Angle PHI LYS+ 80 286.00 306.00 8 5.99 26.74 +++ + +++* 3 violated distance constraints. 44 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.57 +/- 1.16 A (1.96..6.02 A) Average heavy atom RMSD to mean : 4.37 +/- 1.16 A (2.67..6.66 A)