Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 31.64 8 34.3 1.37 20 18.7 0.38 23 269.0 37.03 2 32.51 7 34.8 1.69 21 20.7 0.62 23 267.6 21.15 3 33.48 3 35.6 1.88 23 21.8 0.44 23 303.3 27.87 4 34.15 7 37.7 1.71 21 19.7 0.46 20 248.7 50.87 5 34.39 5 38.3 1.81 24 20.1 0.39 19 258.8 49.28 6 35.53 6 39.1 1.68 18 18.2 0.44 15 257.4 53.48 7 35.71 6 38.9 1.68 29 23.4 0.56 20 274.6 24.92 8 36.11 9 38.0 1.67 21 20.7 0.49 18 265.6 32.16 9 36.50 5 36.5 1.35 28 21.2 0.33 26 388.5 38.58 10 36.58 7 36.5 1.66 25 22.9 0.48 18 284.8 26.87 11 36.82 9 39.2 1.75 19 18.5 0.40 20 253.8 19.01 12 36.83 7 39.8 1.76 16 21.0 0.47 23 329.7 24.89 13 37.03 6 41.6 1.80 14 14.8 0.36 15 277.4 50.89 14 37.80 5 41.2 1.72 28 20.7 0.43 17 245.3 40.64 15 37.95 7 36.0 1.70 41 27.1 0.48 20 285.0 42.03 16 37.99 9 35.9 1.57 31 25.5 0.41 24 325.0 29.12 17 38.17 6 39.0 1.33 13 19.5 0.50 21 349.2 45.05 18 38.28 7 38.1 1.91 17 23.1 0.40 22 291.3 31.14 19 38.35 6 39.5 1.78 21 25.6 0.37 22 317.3 25.61 20 38.46 8 38.2 1.42 24 21.0 0.42 24 371.9 44.75 Ave 36.21 7 37.9 1.66 23 21.2 0.44 21 293.2 35.77 +/- 1.98 1 1.9 0.17 6 2.8 0.07 3 40.3 10.60 Min 31.64 3 34.3 1.33 13 14.8 0.33 15 245.3 19.01 Max 38.46 9 41.6 1.91 41 27.1 0.62 26 388.5 53.48 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB2 ARG+ 52 - HN ALA 55 4.06 7 0.59 1.51 ++ + ++ + * # peak 24 # SUP 1.76 HN ALA 55 - HG2 LYS+ 67 # SUP 0.67 HN ALA 55 - HB3 LEU 79 # SUP 0.22 HN ALA 55 - HB2 LEU 82 # SUP 0.02 Upper HA TYR 59 - HN ILE 61 4.13 19 1.46 1.88 ++*++ ++++++++++++++ # peak 455 # SUP 7.48 Upper HA TYR 59 - HN ASP- 62 5.01 6 0.52 1.81 +*+ ++ + # peak 887 # SUP 6.47 Upper HB3 SER 72 - HB3 LYS+ 73 2.40 13 0.90 1.56 + ++ ++++++* + ++ # peak 638 # SUP 2.58 HA SER 72 - HB3 LYS+ 73 # SUP 3.79 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.72 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.90 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.62 HA PHE 41 - HB2 LYS+ 80 # SUP 0.17 HA PHE 41 - HB3 LYS+ 76 # SUP 0.08 Upper HA LEU 66 - HB3 LYS+ 67 4.32 19 1.21 1.36 +++++ *+++++++++++++ # peak 944 # SUP 5.66 HA LEU 66 - HG3 ARG+ 71 # SUP 0.23 Upper HA TYR 59 - HG13 ILE 61 5.50 8 0.58 1.21 ++ * ++ ++ + # peak 1588 # SUP 4.72 Angle PHI PHE 41 238.00 286.00 10 5.98 21.55 + +++ * ++ + ++ Angle PSI PHE 41 114.00 136.00 9 5.75 15.20 + + + + +++ + * Angle PHI ASP- 42 231.00 279.00 9 6.43 20.95 ++++ + ++ *+ Angle PSI PRO 46 122.00 150.00 11 6.77 15.10 + + ++++ + + *++ Angle PSI HIS 51 112.00 150.00 11 5.05 14.24 ++++ + + ++ *+ + Angle PSI ARG+ 52 129.00 163.00 11 8.85 27.87 + *++ +++ ++ ++ Angle PHI CYS 53 265.00 307.00 10 6.18 22.17 + +++ ++ * ++ + Angle PSI CYS 53 118.00 150.00 10 7.67 44.75 + +++++ ++ + * Angle PSI LEU 54 313.00 343.00 10 6.85 22.45 + + +++ + ++* + Angle PHI ALA 55 283.00 303.00 6 5.31 24.89 + + + + *+ Angle PSI ARG+ 58 142.00 170.00 9 5.54 21.19 +++ ++ + ++ * Angle PSI TYR 59 122.00 168.00 9 5.52 19.49 + +++ + ++ + * Angle PHI PHE 60 220.00 256.00 7 4.18 13.75 ++ + + +*+ Angle PSI PHE 60 142.00 176.00 20 32.69 53.48 +++++*++++++++++++++ Angle PHI THR 64 280.00 300.00 8 4.59 17.87 + ++ + *++ + Angle PSI THR 64 309.00 329.00 14 9.47 32.16 +++ +*++ + ++++ ++ Angle PHI ASN 65 287.00 307.00 17 11.53 26.38 +*+++++ +++++++++ + Angle PHI LEU 66 285.00 305.00 8 5.41 26.46 + *+++ +++ Angle PSI LYS+ 67 317.00 337.00 6 2.94 11.70 +++ + + * Angle PSI THR 68 309.00 329.00 13 6.72 16.47 +++++ + +* ++++ + Angle PHI HIS 69 285.00 305.00 9 5.11 15.27 + ++* + + + + + Angle PSI HIS 69 311.00 331.00 8 4.76 12.68 + + + * + + + + Angle PSI PHE 70 329.00 5.00 9 5.45 16.51 ++++ * + ++ + Angle PHI LYS+ 73 291.00 311.00 8 4.84 13.92 + + ++ +++ * Angle PSI ASP- 74 308.00 328.00 11 7.13 16.65 +++ * + + ++ +++ Angle PHI HIS 75 286.00 306.00 14 8.52 23.28 ++ + ++++++ + +++ * Angle PSI HIS 75 304.00 324.00 13 7.96 19.38 + + ++++ ++* ++++ Angle PHI LYS+ 76 285.00 305.00 10 7.02 19.15 + + ++ + + * +++ Angle PSI LYS+ 76 310.00 330.00 7 4.68 22.50 + + +* + + + Angle PHI LYS+ 77 285.00 305.00 7 5.50 20.91 + + * ++ ++ Angle PSI LYS+ 77 308.00 328.00 9 4.42 12.55 + ++++ * + ++ Angle PHI ARG+ 78 287.00 307.00 6 3.22 12.60 + + + +* + Angle PSI ARG+ 78 312.00 332.00 9 8.67 42.03 + ++ +++ * ++ Angle PHI LEU 79 285.00 305.00 8 4.45 14.60 + + + ++*++ Angle PSI LEU 79 310.00 330.00 15 10.25 26.87 +++++ +++*+++ + + + Angle PHI LYS+ 80 286.00 306.00 12 8.64 20.72 + ++*++++++ + + 6 violated distance constraints. 36 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.94 +/- 1.24 A (1.53..6.16 A) Average heavy atom RMSD to mean : 3.84 +/- 1.26 A (2.54..6.74 A)