Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.15 9 43.6 1.50 28 22.1 0.47 21 276.6 40.37 2 46.34 8 45.3 1.57 28 25.1 0.88 20 250.2 46.77 3 49.04 12 50.6 1.41 21 18.4 0.47 24 380.0 49.68 4 49.18 10 48.5 1.68 35 24.8 0.54 25 293.9 32.87 5 49.69 14 51.1 1.40 32 23.6 0.53 18 290.9 38.98 6 50.26 11 50.2 1.69 40 26.1 0.52 20 281.7 26.69 7 50.31 17 49.8 1.76 28 23.6 0.55 19 223.8 28.79 8 50.87 16 49.9 1.48 38 27.0 0.57 24 270.5 40.01 9 52.11 15 46.2 1.43 30 26.0 0.50 23 357.2 59.81 10 52.56 14 49.1 1.81 32 23.2 0.50 18 251.8 27.39 11 52.76 14 52.9 1.48 27 23.8 0.55 20 293.4 39.17 12 52.95 13 51.7 1.63 26 22.8 0.47 24 352.0 48.14 13 53.27 13 55.2 1.98 22 20.8 0.56 15 259.2 55.50 14 53.31 10 49.9 1.65 38 25.2 0.54 23 370.8 40.94 15 53.70 10 49.1 1.92 32 22.8 0.58 26 348.5 51.03 16 53.92 13 54.4 1.74 25 25.0 0.55 20 315.0 40.18 17 53.99 13 53.5 1.68 41 25.2 0.67 21 295.7 23.19 18 54.35 14 53.9 1.76 38 25.1 0.44 23 289.9 34.54 19 54.37 13 50.9 1.90 38 24.2 0.52 22 343.9 57.78 20 54.46 10 50.2 1.93 38 25.6 0.66 22 334.9 34.17 Ave 51.43 12 50.3 1.67 32 24.0 0.55 21 304.0 40.80 +/- 3.20 2 2.9 0.18 6 2.0 0.09 3 43.1 10.31 Min 41.15 8 43.6 1.40 21 18.4 0.44 15 223.8 23.19 Max 54.46 17 55.2 1.98 41 27.0 0.88 26 380.0 59.81 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 PHE 60 - HB ILE 61 4.38 7 0.65 1.33 + + ++ +* + # peak 325 # SUP 6.41 HG3 PRO 46 - HN PHE 60 # SUP 0.71 Upper HA TYR 59 - HN ILE 61 4.02 19 1.38 1.76 ++++++*+ +++++++++++ # peak 455 # SUP 6.93 Upper QD1 LEU 66 - HN HIS 69 3.02 11 0.96 1.50 * + ++ ++ ++ + ++ # peak 494 # SUP 4.87 Upper HG3 ARG+ 78 - HN LYS+ 80 3.90 10 0.92 1.58 ++++++ + *+ + # peak 551 # SUP 3.48 HB3 PRO 43 - HN LYS+ 80 # SUP 0.36 HG3 PRO 43 - HN LYS+ 80 # SUP 0.02 HB ILE 61 - HN LYS+ 80 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 4.77 8 0.66 1.44 +* + ++ + + + # peak 821 # SUP 8.90 HB3 HIS 51 - HN TYR 59 # SUP 0.62 Upper HA TYR 59 - HN ASP- 62 5.06 10 0.81 1.87 ++ ++ + + *++ + # peak 887 # SUP 6.26 Upper HN HIS 69 - HZ PHE 70 4.93 16 1.33 1.93 + ++ ++++ ++++++++* # peak 1234 # SUP 4.04 Upper HA LEU 66 - HB3 LYS+ 67 4.39 18 1.03 1.23 +++ ++++++*++++++++ # peak 944 # SUP 5.67 HA LEU 66 - HG3 ARG+ 71 # SUP 0.31 Upper HA LEU 79 - HA LYS+ 80 3.66 15 0.76 1.01 +*++ +++++ ++++ ++ # peak 1405 # SUP 5.24 HA LEU 79 - HA GLN 81 # SUP 2.27 HA LEU 54 - HA LEU 79 # SUP 0.54 Upper HA PHE 70 - QE PHE 70 3.51 7 0.85 1.15 + + * ++ + + # peak 1512 # SUP 5.41 Upper HA PHE 70 - HZ PHE 70 5.05 15 1.00 1.32 +++ +*+++ ++++ +++ # peak 1516 # SUP 4.63 Upper HA TYR 59 - HG13 ILE 61 5.17 11 0.82 1.44 * + ++++ + + ++ + # peak 1588 # SUP 4.25 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.22 8 0.77 1.98 ++ ++ + +* + # peak 1731 # SUP 3.65 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 1.51 HB3 LYS+ 67 - HG2 ARG+ 78 # SUP 0.02 Upper HD2 ARG+ 58 - HB2 TYR 59 3.13 6 0.55 1.20 +++ ++ * # peak 1772 # SUP 4.93 HB2 TYR 59 - HB2 PHE 60 # SUP 6.57 HB2 TYR 59 - HB3 ASP- 62 # SUP 1.01 HB2 CYS 53 - HB2 TYR 59 # SUP 1.27 Angle PHI PHE 41 238.00 286.00 6 4.52 17.06 ++ + +* + Angle PSI PHE 41 114.00 136.00 10 6.40 18.38 * + + + ++++++ Angle PHI ASP- 42 231.00 279.00 10 7.18 23.74 + ++ ++ + ++*+ Angle PSI ASP- 42 118.00 152.00 6 3.29 13.45 ++ + * ++ Angle PSI PRO 46 122.00 150.00 6 3.40 7.54 + ++ * + + Angle PHI HIS 51 235.00 277.00 6 3.04 15.51 + ++ * + + Angle PSI HIS 51 112.00 150.00 11 8.05 22.89 + ++++ +*+ + + + Angle PSI ARG+ 52 129.00 163.00 7 7.89 40.94 + + + + * + + Angle PSI CYS 53 118.00 150.00 8 5.28 16.72 + ++ + + +* + Angle PHI LEU 54 289.00 309.00 8 4.21 13.57 * + + ++ ++ + Angle PSI LEU 54 313.00 343.00 13 8.34 23.12 ++++ ++ *++ +++ + Angle PHI ALA 55 283.00 303.00 7 5.21 31.54 + *+ ++ ++ Angle PSI ARG+ 58 142.00 170.00 8 5.69 21.96 + + + *+ + + + Angle PHI TYR 59 206.00 254.00 7 4.76 20.83 ++ + +++ * Angle PSI TYR 59 122.00 168.00 13 11.00 38.98 ++ *+ +++++++++ Angle PSI PHE 60 142.00 176.00 20 39.93 59.81 ++++++++*+++++++++++ Angle PHI THR 64 280.00 300.00 9 6.65 34.17 + ++ ++ ++ + * Angle PSI THR 64 309.00 329.00 12 8.26 21.32 + ++++ ++++* + + Angle PHI ASN 65 287.00 307.00 6 4.05 14.58 +++ + + * Angle PSI ASN 65 309.00 335.00 9 5.70 21.35 +*+ + + + ++ + Angle PHI LEU 66 285.00 305.00 10 5.93 15.40 ++++*+ + ++ + Angle PSI LEU 66 307.00 327.00 7 3.98 13.94 + + + ++ * + Angle PHI LYS+ 67 285.00 305.00 16 8.57 18.87 +++++ ++++ + ++*+ ++ Angle PHI THR 68 284.00 304.00 6 3.96 14.47 + + + + * + Angle PSI THR 68 309.00 329.00 16 7.13 15.06 ++++++ +* + ++++ +++ Angle PHI HIS 69 285.00 305.00 19 13.56 22.37 ++ ++++++++++++*++++ Angle PSI HIS 69 311.00 331.00 16 10.58 20.72 +++++ +++++ +*++++ Angle PHI ASP- 74 285.00 305.00 12 5.65 18.04 *++ + +++ + + ++ + Angle PSI ASP- 74 308.00 328.00 10 5.94 18.27 + + ++ + + + + *+ Angle PSI HIS 75 304.00 324.00 6 3.70 20.46 + + + + + * Angle PHI LYS+ 76 285.00 305.00 6 3.15 10.47 +++ + +* Angle PSI LYS+ 76 310.00 330.00 14 8.51 19.20 +++++++++ ++++* Angle PHI LYS+ 77 285.00 305.00 11 7.13 17.95 ++ ++ + ++++*+ Angle PSI LYS+ 77 308.00 328.00 15 9.99 28.80 +++ +++ ++++ + +++* Angle PSI ARG+ 78 312.00 332.00 10 6.05 24.01 + ++ + *++ +++ Angle PHI LEU 79 285.00 305.00 6 3.53 20.69 + +* + + + Angle PSI LEU 79 310.00 330.00 16 9.73 19.71 +++ +++++*++ + ++++ 14 violated distance constraints. 37 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.68 +/- 1.01 A (2.35..5.74 A) Average heavy atom RMSD to mean : 4.26 +/- 0.88 A (2.96..6.07 A)