Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 38.33 4 45.1 1.32 32 22.7 0.69 19 277.4 35.72 2 39.09 9 50.7 1.26 26 22.0 0.40 12 167.3 27.06 3 39.26 7 48.9 1.31 30 24.1 0.38 17 248.9 33.45 4 40.39 9 50.0 1.25 28 21.3 0.51 19 248.6 23.93 5 42.76 7 48.7 1.52 41 28.3 0.56 18 260.2 29.25 6 43.75 6 51.2 1.31 33 26.9 0.60 14 282.2 40.53 7 44.08 9 55.2 1.34 34 27.2 0.51 18 236.1 29.03 8 44.16 8 48.1 1.48 40 25.8 0.48 20 275.7 31.61 9 45.03 9 52.8 1.32 37 27.8 0.61 17 238.7 21.71 10 45.76 7 57.0 1.31 29 24.3 0.50 16 250.4 27.29 11 46.29 10 52.1 1.42 40 26.7 0.63 18 247.9 20.95 12 48.33 10 58.6 1.28 34 28.5 0.48 16 239.0 26.70 13 48.50 12 60.5 1.31 36 27.7 0.59 14 195.8 20.30 14 48.53 11 52.3 1.34 35 26.9 0.53 16 270.1 34.66 15 48.88 9 50.2 1.58 28 26.0 0.50 22 342.9 42.88 16 49.24 8 53.4 1.84 31 25.8 0.34 21 323.6 31.81 17 49.68 12 48.4 1.61 42 28.2 0.66 17 239.8 27.31 18 50.33 9 54.7 1.70 36 26.4 0.64 22 280.1 27.44 19 50.96 10 53.2 1.36 35 28.7 0.53 23 342.4 34.69 20 51.00 9 58.3 1.28 47 30.4 0.47 15 248.4 28.01 Ave 45.72 9 52.5 1.41 35 26.3 0.53 18 260.8 29.72 +/- 4.03 2 3.9 0.16 5 2.3 0.09 3 41.5 5.90 Min 38.33 4 45.1 1.25 26 21.3 0.34 12 167.3 20.30 Max 51.00 12 60.5 1.84 47 30.4 0.69 23 342.9 42.88 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 HB3 TYR 59 - HN ILE 61 4.40 12 0.94 1.42 +++ +++++ * ++ + # peak 461 # SUP 5.07 HN ILE 61 - HB2 HIS 69 # SUP 0.80 HB3 ASP- 44 - HN ILE 61 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 4.63 10 0.78 1.23 ++++ + + ++ * + # peak 821 # SUP 7.04 HB3 HIS 51 - HN TYR 59 # SUP 0.21 Upper HA PHE 70 - QE PHE 70 3.49 20 1.15 1.61 ++++++++++++++++*+++ # peak 1512 # SUP 5.58 Upper HA PHE 70 - HZ PHE 70 5.02 20 1.31 1.54 ++++++++++++++++*+++ # peak 1516 # SUP 5.12 Upper HB3 TYR 59 - HB2 PHE 60 3.29 13 0.85 1.48 + ++++*++ + ++ ++ # peak 1773 # SUP 9.19 HD2 ARG+ 58 - HB3 TYR 59 # SUP 6.09 HB2 CYS 53 - HB3 TYR 59 # SUP 1.50 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.78 Upper HB THR 68 - HN PHE 70 3.72 20 1.23 1.39 ++++++++++++++++*+++ # peak 2036 # SUP 2.94 HB THR 64 - HN PHE 70 # SUP 0.02 HB THR 64 - HN GLN 81 # SUP 0.02 HB THR 68 - HN GLN 81 # SUP 0.02 HN GLY 49 - HB THR 64 # SUP 0.02 HN ALA 57 - HB THR 64 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 12 7.59 21.64 +++ ++*++++ + + Angle PSI PHE 41 114.00 136.00 7 3.51 10.11 + ++* + + + Angle PSI ASP- 42 118.00 152.00 7 4.09 19.25 + ++ + + *+ Angle PSI PRO 46 122.00 150.00 7 5.36 20.07 * + + ++ ++ Angle PSI HIS 51 112.00 150.00 8 4.43 16.74 + ++ +++ +* Angle PSI ARG+ 52 129.00 163.00 16 15.63 34.66 +++++++ + ++ *++ +++ Angle PHI CYS 53 265.00 307.00 8 10.36 42.88 + + ++*+ ++ Angle PHI LEU 54 289.00 309.00 7 4.66 31.61 ++*++ ++ Angle PHI ALA 55 283.00 303.00 9 6.09 25.82 + + ++ +++ +* Angle PHI ARG+ 58 210.00 254.00 14 7.11 14.76 + + ++++++ +++++ * Angle PSI ARG+ 58 142.00 170.00 18 23.84 40.53 +++++*++++++++++ ++ Angle PHI TYR 59 206.00 254.00 17 11.56 27.31 +++ ++++++++ +++*++ Angle PHI PHE 60 220.00 256.00 18 14.42 23.25 +++++*++++++++++ ++ Angle PSI PHE 60 142.00 176.00 16 12.34 27.44 +++++ +++ ++++ +*++ Angle PSI THR 68 309.00 329.00 9 4.83 10.26 ++ ++ + *++ + Angle PSI HIS 69 311.00 331.00 19 13.57 19.99 +++++++++++++++* +++ Angle PHI PHE 70 266.00 302.00 14 7.73 24.22 ++ ++ ++ ++++ +*++ Angle PHI ASP- 74 285.00 305.00 13 6.24 17.24 + ++ ++ *+ ++++++ Angle PHI HIS 75 286.00 306.00 18 10.14 20.95 ++++++++++*+++++ ++ Angle PHI ARG+ 78 287.00 307.00 7 3.84 14.53 +++ * + ++ Angle PSI LEU 79 310.00 330.00 17 12.27 22.31 ++++*++++ ++++++ ++ Angle PHI LYS+ 80 286.00 306.00 8 5.04 12.66 ++ + + * + ++ Angle PSI GLN 89 305.00 355.00 7 3.87 9.77 + * + + + + + Angle PHI GLU- 90 283.00 303.00 7 4.04 13.38 + ++ + * + + 6 violated distance constraints. 24 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.16 +/- 1.58 A (1.25..6.78 A) Average heavy atom RMSD to mean : 2.88 +/- 1.62 A (1.78..7.53 A)