Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 39.07 7 52.6 1.93 22 23.6 0.42 20 217.2 14.88 2 43.61 7 50.9 2.42 30 27.4 0.53 18 227.6 16.25 3 44.36 13 53.6 1.71 34 25.2 0.49 23 281.2 15.59 4 45.27 11 45.4 2.33 27 25.5 0.56 25 359.0 29.32 5 46.49 11 55.5 1.67 34 26.6 0.46 20 276.8 23.64 6 48.90 13 51.1 2.32 31 25.2 0.43 24 321.8 24.36 7 50.49 9 56.9 2.12 40 28.8 0.44 16 191.0 15.89 8 50.86 9 58.0 2.52 35 28.7 0.59 16 204.9 33.25 9 51.20 10 61.8 1.51 39 31.7 0.54 22 280.8 23.97 10 51.35 11 57.8 1.72 46 33.4 0.59 25 332.8 27.52 11 51.79 10 62.3 1.55 35 30.4 0.56 18 238.9 26.50 12 51.92 12 59.5 1.34 39 29.5 0.52 22 297.9 30.18 13 52.04 11 54.6 2.55 39 29.5 0.59 23 293.5 22.41 14 53.13 11 63.8 1.81 40 29.2 0.48 17 211.6 14.37 15 53.16 9 58.1 2.01 52 31.9 0.54 19 246.5 20.14 16 53.40 13 52.8 2.33 39 28.4 0.74 14 268.9 29.90 17 53.53 11 63.7 1.77 38 28.9 0.47 21 343.2 32.97 18 53.87 8 59.5 1.72 38 30.8 0.62 19 244.9 19.74 19 54.15 14 61.9 1.33 46 32.8 0.62 16 188.0 24.51 20 54.31 11 66.0 1.62 40 31.9 0.56 26 295.2 21.10 Ave 50.14 11 57.3 1.92 37 29.0 0.54 20 266.1 23.32 +/- 4.11 2 5.1 0.38 7 2.7 0.08 3 49.6 5.89 Min 39.07 7 45.4 1.33 22 23.6 0.42 14 188.0 14.37 Max 54.31 14 66.0 2.55 52 33.4 0.74 26 359.0 33.25 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 HN GLU- 90 - HA ALA 92 3.25 20 1.58 2.52 +++++++*++++++++++++ # peak 203 # SUP 2.56 HN GLU- 90 - HA ARG+ 94 # SUP 1.49 Upper HG2 LYS+ 77 - HN LEU 79 3.62 8 0.76 1.66 + +* ++++ + # peak 578 # SUP 2.64 QB ALA 57 - HN LEU 79 # SUP 0.60 QB ALA 55 - HN LEU 79 # SUP 0.24 Upper HD2 LYS+ 80 - HB2 LEU 82 2.40 15 1.33 2.42 +*++ +++ + ++++ +++ # peak 514 # SUP 1.11 HG3 LYS+ 80 - HB2 LEU 82 # SUP 0.88 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 HB2 LEU 82 - QB ALA 96 # SUP 0.02 Upper HB3 GLU- 91 - HG2 GLU- 93 2.61 7 0.65 1.70 + + ++ + *+ # peak 702 # SUP 3.05 HB3 GLU- 90 - HG2 GLU- 93 # SUP 2.34 Upper HA PHE 70 - QE PHE 70 3.58 20 1.10 1.38 +++++++++++++++++*++ # peak 1512 # SUP 5.78 Upper HA PHE 70 - HZ PHE 70 5.14 20 1.23 1.46 +++++++++++++++++*++ # peak 1516 # SUP 5.35 Upper HD2 ARG+ 58 - HB3 TYR 59 3.37 8 0.67 1.25 + ++* + + + + # peak 1773 # SUP 5.96 HB2 CYS 53 - HB3 TYR 59 # SUP 2.74 Upper HB THR 68 - HN PHE 70 3.81 20 1.13 1.26 ++++++++++++++*+++++ # peak 2036 # SUP 2.94 HB THR 64 - HN GLN 81 # SUP 0.02 HB THR 64 - HN PHE 70 # SUP 0.02 HN GLY 49 - HB THR 64 # SUP 0.02 HB THR 68 - HN GLN 81 # SUP 0.02 Upper HA LYS+ 73 - HN ARG+ 78 4.35 7 0.60 1.26 ++++ + + * # peak 2185 # SUP 1.93 QD PHE 70 - HA LYS+ 73 # SUP 0.02 HN HIS 69 - HA LYS+ 73 # SUP 0.17 HA LYS+ 73 - HE21 GLN 81 # SUP 0.02 Angle PSI PRO 46 122.00 150.00 9 3.96 14.93 ++ + ++ ++ + * Angle PHI HIS 51 235.00 277.00 8 4.34 26.44 + ++ ++ * ++ Angle PSI HIS 51 112.00 150.00 10 5.33 15.05 ++ +*+ + + ++ + Angle PSI ARG+ 52 129.00 163.00 7 6.38 28.53 + +++ * ++ Angle PHI CYS 53 265.00 307.00 10 4.99 12.26 + ++ + ++ + ++* Angle PSI CYS 53 118.00 150.00 10 7.59 21.73 ++ +++ + *++ + Angle PHI LEU 54 289.00 309.00 6 3.60 14.57 * ++++ + Angle PHI TYR 59 206.00 254.00 9 4.60 11.33 +++ * ++++ + Angle PHI THR 64 280.00 300.00 10 5.84 15.00 +++* +++ ++ + Angle PSI THR 64 309.00 329.00 7 4.53 12.50 ++ ++ + * + Angle PSI LEU 66 307.00 327.00 7 3.64 19.82 ++++ + + * Angle PHI LYS+ 67 285.00 305.00 8 3.71 15.25 ++ + + + + +* Angle PHI HIS 69 285.00 305.00 8 4.71 17.72 +++ ++ * ++ Angle PSI HIS 69 311.00 331.00 14 7.13 13.65 + +++++ +++++ ++ * Angle PHI PHE 70 266.00 302.00 16 9.03 20.14 +++ +++++++++*+ + + Angle PSI PHE 70 329.00 5.00 6 4.45 15.98 + + + +* + Angle PSI LYS+ 73 314.00 334.00 6 3.59 13.62 ++ * + + + Angle PHI ASP- 74 285.00 305.00 10 4.86 13.56 + ++++ *+ ++ + Angle PHI HIS 75 286.00 306.00 9 7.82 30.18 ++++ *+ ++ + Angle PHI LYS+ 77 285.00 305.00 8 4.94 23.42 +++ + + * ++ Angle PHI ARG+ 78 287.00 307.00 9 5.03 22.07 + +++ * + + + + Angle PSI ARG+ 78 312.00 332.00 8 5.70 18.66 ++ + + +* ++ Angle PHI LEU 79 285.00 305.00 7 4.50 18.71 ++ + + * + + Angle PSI LEU 79 310.00 330.00 13 9.82 32.97 +++++ +++++ + * + Angle PHI LYS+ 80 286.00 306.00 9 7.48 22.26 +++ +++ * ++ Angle PSI LYS+ 80 311.00 331.00 7 3.96 19.88 + + * ++ ++ Angle PSI GLN 81 312.00 338.00 6 4.12 17.96 + + *++ + Angle PHI LEU 82 271.00 301.00 12 6.99 20.85 ++ ++ +++*+++ + Angle PSI GLN 89 305.00 355.00 6 4.63 14.23 *+ ++ ++ Angle PHI GLU- 90 283.00 303.00 11 10.67 33.25 + + ++*+ +++ ++ Angle PSI GLU- 90 311.00 331.00 14 7.66 19.37 + +++*++++ + ++++ Angle PHI GLU- 91 273.00 305.00 11 5.90 15.27 + *++ ++ +++++ Angle PSI GLU- 93 312.00 332.00 16 13.87 26.50 +++ + + ++*++++ ++++ Angle PHI ARG+ 94 287.00 307.00 15 9.94 17.69 +++ + + ++++++* + ++ 9 violated distance constraints. 34 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.55 +/- 1.07 A (2.24..6.06 A) Average heavy atom RMSD to mean : 4.18 +/- 1.01 A (3.05..6.68 A)