Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 30.44 6 42.7 1.33 22 20.6 0.50 15 202.7 22.10 2 32.01 6 46.5 1.28 17 20.1 0.47 15 216.0 21.10 3 34.16 8 43.5 1.24 35 28.9 0.51 15 203.2 14.14 4 34.22 6 47.7 1.21 25 25.1 0.45 19 213.9 13.65 5 34.70 7 45.3 1.79 25 23.8 0.55 21 238.6 20.44 6 34.94 7 47.7 1.26 27 23.7 0.34 19 230.4 21.90 7 35.33 8 45.6 1.57 23 22.6 0.37 16 203.4 18.45 8 35.75 8 48.8 1.22 27 23.8 0.42 18 253.8 18.91 9 36.28 6 47.3 1.48 29 23.5 0.44 19 257.4 18.96 10 36.99 8 50.0 1.31 26 24.0 0.50 21 255.0 18.85 11 37.16 5 50.2 1.28 26 25.1 0.45 13 228.8 18.75 12 37.30 8 50.3 1.34 24 22.0 0.49 19 236.6 22.69 13 37.47 9 49.6 1.42 24 22.3 0.49 18 228.2 18.81 14 39.76 6 43.8 2.03 31 27.0 0.52 25 316.7 26.79 15 39.96 8 45.5 1.63 24 23.3 0.54 21 301.8 47.98 16 40.05 10 47.4 1.28 23 26.7 0.46 20 297.1 35.80 17 40.21 11 49.4 1.45 23 24.5 0.46 20 243.0 18.47 18 40.82 8 50.3 1.15 40 32.7 0.67 20 249.2 23.89 19 41.16 9 46.8 1.52 41 30.2 0.50 20 280.2 22.82 20 41.22 10 49.8 1.60 34 27.5 0.37 19 232.6 27.45 Ave 37.00 8 47.4 1.42 27 24.9 0.47 19 244.4 22.60 +/- 3.03 2 2.3 0.21 6 3.1 0.07 3 32.2 7.50 Min 30.44 5 42.7 1.15 17 20.1 0.34 13 202.7 13.65 Max 41.22 11 50.3 2.03 41 32.7 0.67 25 316.7 47.98 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 ASP- 36 - HB3 PRO 37 4.22 8 0.68 1.03 + *+ + + ++ + # peak 95 # SUP 3.67 HN ASP- 36 - HG2 GLU- 93 # SUP 0.02 Upper HN GLU- 90 - HA ALA 92 3.26 19 1.29 1.79 ++++*++ ++++++++++++ # peak 203 # SUP 2.59 HN GLU- 90 - HA ARG+ 94 # SUP 1.46 Upper HN HIS 69 - HZ PHE 70 4.80 10 0.82 1.05 ++ * ++ ++ +++ # peak 495 # SUP 5.74 Upper HG2 LYS+ 77 - HN LEU 79 3.62 9 0.92 1.57 +*++ ++ ++ + # peak 578 # SUP 2.62 QB ALA 57 - HN LEU 79 # SUP 0.67 Upper HA PHE 70 - QE PHE 70 3.62 20 1.05 1.16 ++++++++++*+++++++++ # peak 1512 # SUP 5.93 Upper HA PHE 70 - HZ PHE 70 5.20 20 1.16 1.28 ++++++++++*+++++++++ # peak 1516 # SUP 5.49 Upper HB THR 68 - HN PHE 70 3.86 19 1.11 1.28 +++++++++++ +++++++* # peak 2036 # SUP 2.94 HB THR 64 - HN PHE 70 # SUP 0.02 HN GLY 49 - HB THR 64 # SUP 0.02 HB THR 64 - HN GLN 81 # SUP 0.02 Angle PSI PRO 46 122.00 150.00 8 4.31 13.31 + + * + + + + + Angle PSI HIS 51 112.00 150.00 7 4.16 11.27 + ++ ++*+ Angle PSI CYS 53 118.00 150.00 6 2.94 10.06 + + + ++ * Angle PHI LEU 54 289.00 309.00 8 4.41 12.83 + + +* + +++ Angle PHI TYR 59 206.00 254.00 8 3.85 10.49 + + +++ *++ Angle PSI PHE 60 142.00 176.00 7 3.34 11.61 + * ++ + + + Angle PHI THR 64 280.00 300.00 9 5.06 12.76 *+ + + + + ++ + Angle PSI THR 64 309.00 329.00 8 4.51 11.39 ++ + + + +*+ Angle PHI LEU 66 285.00 305.00 7 3.87 12.36 + * + + + ++ Angle PHI LYS+ 67 285.00 305.00 10 4.68 10.41 +* + ++ + ++ + + Angle PHI HIS 69 285.00 305.00 7 3.40 9.11 ++ + + *+ + Angle PSI HIS 69 311.00 331.00 10 5.55 10.50 + + +++ + ++ + * Angle PHI PHE 70 266.00 302.00 15 7.57 13.03 ++ ++++ +++++ ++*+ Angle PSI PHE 70 329.00 5.00 6 2.64 7.91 + + + +*+ Angle PHI ASP- 74 285.00 305.00 6 3.27 11.74 + + + ++ * Angle PHI HIS 75 286.00 306.00 10 7.62 23.89 ++ + + + + +*++ Angle PHI LYS+ 76 285.00 305.00 7 4.04 13.38 ++ * ++ + + Angle PSI LYS+ 76 310.00 330.00 9 4.20 12.76 + *+++ ++ ++ Angle PHI ARG+ 78 287.00 307.00 6 3.60 11.69 + + ++ + * Angle PSI ARG+ 78 312.00 332.00 11 7.79 26.79 + +++ + *++ +++ Angle PHI LEU 79 285.00 305.00 7 5.12 25.07 + + ++*+ + Angle PSI LEU 79 310.00 330.00 6 4.31 21.83 ++ + + +* Angle PSI LYS+ 80 311.00 331.00 11 10.90 47.98 ++++ +++ +* + + Angle PHI GLN 81 282.00 302.00 11 8.47 27.45 ++ ++++ ++ + +* Angle PSI GLN 81 312.00 338.00 14 7.95 20.37 + + *+++++++ + + ++ Angle PHI LEU 82 271.00 301.00 15 9.99 22.10 *++ ++++++++ ++ + + Angle PSI GLN 89 305.00 355.00 9 5.07 21.10 * + ++ + + + ++ Angle PHI GLU- 90 283.00 303.00 14 8.06 17.44 + ++ +++++++ +* ++ Angle PSI GLU- 90 311.00 331.00 7 6.94 35.80 ++ + +++ * Angle PHI GLU- 91 273.00 305.00 6 5.49 23.93 ++ + + *+ Angle PSI GLU- 93 312.00 332.00 18 12.23 18.91 +++++ +*+ ++++++++++ Angle PHI ARG+ 94 287.00 307.00 16 10.03 18.47 +++++ +++ ++ ++*+++ Angle PSI ARG+ 94 309.00 333.00 8 3.94 12.65 + ++* + + + + Angle PHI ALA 95 276.00 304.00 9 5.32 18.24 + ++ +++ *+ + 7 violated distance constraints. 34 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.02 +/- 1.31 A (1.14..6.31 A) Average heavy atom RMSD to mean : 2.61 +/- 1.26 A (1.68..6.64 A)