Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 43.14 28 44.2 1.61 27 23.9 0.45 20 242.3 28.64 2 43.74 24 44.2 1.54 32 24.0 0.39 20 266.5 28.66 3 45.60 28 46.5 1.42 36 23.4 0.40 21 267.8 35.64 4 45.83 28 47.4 1.46 31 22.5 0.49 19 271.0 32.64 5 45.97 20 45.0 1.50 40 25.6 0.51 21 284.7 30.78 6 49.20 33 49.2 1.48 31 24.0 0.51 19 267.4 32.13 7 49.85 32 49.5 1.41 37 26.8 0.46 18 258.4 42.18 8 50.00 31 48.8 1.44 35 25.7 0.50 20 276.5 33.35 9 50.08 22 46.6 1.51 42 27.4 0.55 18 236.8 39.56 10 50.79 29 49.5 1.46 34 27.0 0.49 22 333.4 36.74 11 51.55 31 47.0 1.66 45 26.5 0.47 20 270.8 23.92 12 52.07 36 51.6 1.69 49 29.4 0.58 19 221.9 23.40 13 52.31 36 50.2 1.53 35 25.7 0.48 20 275.3 35.98 14 52.91 28 47.0 1.55 41 28.6 0.56 20 309.3 32.23 15 53.21 33 51.3 1.40 40 25.4 0.49 17 271.1 36.86 16 54.17 29 52.0 1.51 41 26.9 0.48 24 332.8 33.66 17 54.29 27 49.9 1.50 46 29.8 0.54 16 239.6 37.52 18 54.63 36 54.9 1.35 49 29.2 0.63 25 296.0 37.46 19 54.85 32 52.9 1.41 38 27.8 0.55 25 324.1 33.61 20 54.95 33 53.4 1.51 49 33.4 0.52 19 254.3 30.49 Ave 50.46 30 49.1 1.50 39 26.7 0.50 20 275.0 33.27 +/- 3.69 4 3.0 0.08 6 2.5 0.06 2 30.3 4.67 Min 43.14 20 44.2 1.35 27 22.5 0.39 16 221.9 23.40 Max 54.95 36 54.9 1.69 49 33.4 0.63 25 333.4 42.18 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 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 4.40 17 0.87 1.42 +++++++++++*+++ ++ # peak 24 # SUP 2.13 HN ALA 55 - HB3 LEU 79 # SUP 0.23 Upper HN PHE 60 - HB ILE 61 4.52 17 0.93 1.30 +++++* +++ + +++++++ # peak 325 # SUP 6.19 HG3 PRO 46 - HN PHE 60 # SUP 0.77 Upper HA TYR 59 - HN ILE 61 4.14 20 1.45 1.69 +++++++++++*++++++++ # peak 455 # SUP 6.57 Upper QD2 LEU 54 - HN ALA 57 4.88 9 0.46 1.12 + ++ * + + +++ # peak 476 # SUP 0.98 Upper QD1 LEU 66 - HN HIS 69 3.11 19 1.03 1.47 +++++* +++++++++++++ # peak 494 # SUP 4.74 Upper HN ASP- 42 - QD2 LEU 45 2.95 10 0.46 1.03 +++ + *+ ++++ # peak 504 # SUP 0.02 HN ASP- 42 - QD1 LEU 79 # SUP 0.02 Upper HG3 ARG+ 78 - HN LYS+ 80 4.02 18 1.32 1.53 ++++++++++++* + ++++ # peak 551 # SUP 2.84 Upper HG2 LYS+ 77 - HN LEU 79 3.84 20 1.06 1.47 +++++++++++++*++++++ # peak 578 # SUP 2.41 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HN GLY 47 - HA1 GLY 49 5.38 8 0.55 0.94 ++ ++ + + + * # peak 707 # SUP 1.79 HN GLY 47 - HA ILE 61 # SUP 0.41 Upper HN ARG+ 52 - HA TYR 59 4.86 17 0.92 1.58 ++++++ +*+++++++++ # peak 746 # SUP 0.86 HN ARG+ 52 - HA PHE 60 # SUP 0.81 Upper HG LEU 54 - HN ALA 55 4.76 7 0.39 0.89 +++ +* + + # peak 799 # SUP 5.70 Upper HN TYR 59 - HB2 PHE 60 4.92 18 1.09 1.66 +++++++++ *+++++++ + # peak 821 # SUP 7.23 Upper QD2 LEU 45 - HN GLY 49 2.96 7 0.53 1.36 + ++ + +*+ # peak 868 # SUP 1.67 Upper HN PHE 41 - HB3 LYS+ 77 4.59 15 0.85 1.51 + ++++ *+ ++++ ++++ # peak 937 # SUP 1.81 Upper HN HIS 69 - HZ PHE 70 5.08 20 1.12 1.48 +++++++++++++*++++++ # peak 1234 # SUP 4.32 Upper HA LEU 54 - HG3 ARG+ 78 2.91 16 0.85 1.32 + +*++ + + +++++++++ # peak 238 # SUP 3.26 HG3 ARG+ 78 - HA GLN 81 # SUP 0.42 HG3 PRO 43 - HA GLN 81 # SUP 0.02 Upper HB3 SER 72 - HB3 LYS+ 73 3.19 12 0.68 1.24 + + ++++ + + +* + + # peak 638 # SUP 1.77 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.73 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.58 HA SER 72 - HB3 LYS+ 73 # SUP 3.31 HA PHE 41 - HB2 LYS+ 80 # SUP 0.09 Upper HA LEU 66 - HB3 LYS+ 67 4.54 20 0.97 1.10 ++++++*+++++++++++++ # peak 944 # SUP 5.74 Upper HD2 PRO 46 - HG LEU 50 4.31 10 0.60 1.08 ++ + +*++ + + + # peak 956 # SUP 1.09 HD2 PRO 46 - HB2 ARG+ 52 # SUP 0.52 Upper HB2 LEU 54 - HG3 ARG+ 71 3.15 9 0.57 1.51 +++ + + +++ * # peak 1112 # SUP 3.12 HB3 LEU 54 - HG3 ARG+ 71 # SUP 3.66 Upper HB2 ARG+ 52 - QB ALA 55 3.27 12 0.72 1.40 ++ +* ++ +++ ++ + # peak 1201 # SUP 3.91 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.86 Upper HG LEU 45 - HB3 LEU 50 3.28 7 0.52 1.50 + + + + + * + # peak 1256 # SUP 4.62 Upper HA LEU 79 - HA LYS+ 80 3.79 20 0.84 0.90 ++++++++++++++++*+++ # peak 1405 # SUP 5.22 HA LEU 79 - HA GLN 81 # SUP 1.71 HA LEU 54 - HA LEU 79 # SUP 0.60 Upper HB3 LYS+ 67 - HB3 PHE 70 4.72 11 0.59 0.95 + + + +* +++ +++ # peak 1507 # SUP 1.88 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.30 Upper HA PHE 70 - QE PHE 70 3.63 20 0.80 0.92 +++++++++++++++++++* # peak 1512 # SUP 5.54 Upper HA PHE 70 - HZ PHE 70 5.22 20 0.83 0.96 +*++++++++++++++++++ # peak 1516 # SUP 4.95 Upper HG12 ILE 61 - HA ASN 65 5.05 9 0.39 0.91 + + + +*+ + ++ # peak 1584 # SUP 1.03 Upper HA TYR 59 - HG13 ILE 61 5.35 20 1.07 1.31 ++++++++++++*+++++++ # peak 1588 # SUP 3.78 Upper HG LEU 50 - HB3 TYR 59 5.02 9 0.62 1.04 +* +++ + + + + # peak 1768 # SUP 2.49 HB2 ARG+ 52 - HB3 TYR 59 # SUP 2.47 HB3 ASP- 44 - HG LEU 50 # SUP 0.33 Upper HD2 ARG+ 58 - HB3 TYR 59 3.42 6 0.41 0.73 + + ++ *+ # peak 1773 # SUP 6.01 HB3 TYR 59 - HB2 PHE 60 # SUP 8.53 HB2 CYS 53 - HB3 TYR 59 # SUP 2.00 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.96 Upper HA LEU 45 - HB2 TYR 59 5.09 6 0.50 1.14 ++ + + + * # peak 1779 # SUP 2.26 Upper HN ALA 55 - HB2 CYS 56 4.99 6 0.47 0.76 + * + ++ + # peak 1826 # SUP 3.21 Upper QD TYR 59 - HG2 ARG+ 78 5.30 6 0.53 1.31 * ++ + + + # peak 91 # SUP 1.76 QB ALA 55 - QD TYR 59 # SUP 0.55 QD TYR 59 - HG2 LYS+ 77 # SUP 0.37 QD TYR 59 - HB2 LEU 79 # SUP 0.35 Upper QD PHE 60 - HN ASN 65 5.50 6 0.45 0.75 + + * + ++ # peak 116 # SUP 3.98 Upper HE1 HIS 69 - QE PHE 70 5.50 6 0.44 0.80 +* + + + + # peak 169 # SUP 2.17 QE PHE 70 - HN LYS+ 77 # SUP 0.75 Upper HB2 PHE 60 - QE PHE 70 4.53 6 0.48 0.98 ++ + +* + # peak 171 # SUP 1.12 HB3 PHE 60 - QE PHE 70 # SUP 0.60 HB2 PHE 41 - QE PHE 70 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 17 9.54 21.15 ++ +++ ++* +++++++++ Angle PSI PHE 41 114.00 136.00 16 9.46 22.06 +++++ * +++++++++ + Angle PSI ASP- 42 118.00 152.00 6 3.36 14.07 ++ ++ + * Angle PSI PRO 46 122.00 150.00 12 6.25 12.67 +++ + +++ * ++++ Angle PSI HIS 51 112.00 150.00 14 9.09 30.07 +++ + +++++*++ ++ Angle PSI ARG+ 52 129.00 163.00 9 6.08 20.16 ++ + ++++ +* Angle PSI CYS 53 118.00 150.00 7 3.62 17.12 + + ++ + * + Angle PSI LEU 54 313.00 343.00 18 11.74 18.77 ++++++*++ +++++++ ++ Angle PHI ALA 55 283.00 303.00 15 7.17 16.02 + ++ *++ + ++++++++ Angle PSI TYR 59 122.00 168.00 13 6.80 14.27 + ++ ++ ++ + +++*+ Angle PSI PHE 60 142.00 176.00 20 33.27 42.18 ++++++*+++++++++++++ Angle PHI THR 64 280.00 300.00 17 9.55 18.39 ++++++++ ++ +*+++++ Angle PSI THR 64 309.00 329.00 15 12.61 21.91 +++++ +++ ++ +++*+ Angle PHI ASN 65 287.00 307.00 8 3.23 8.57 +++ + * +++ Angle PSI LEU 66 307.00 327.00 8 5.34 14.36 * +++ ++++ Angle PSI LYS+ 67 317.00 337.00 8 3.75 8.21 + ++ + * +++ Angle PSI THR 68 309.00 329.00 18 8.94 11.86 +++++++++++ ++*++++ Angle PHI HIS 69 285.00 305.00 20 14.70 20.62 +++++++++++*++++++++ Angle PSI HIS 69 311.00 331.00 19 9.45 13.69 ++++++++++++++++ +*+ Angle PHI LYS+ 76 285.00 305.00 6 3.73 14.46 + + + + * + Angle PSI LYS+ 76 310.00 330.00 12 5.95 17.50 +*+ + ++ +++ +++ Angle PHI LYS+ 77 285.00 305.00 8 5.87 18.14 + +++ *++ + Angle PSI LYS+ 77 308.00 328.00 19 12.39 24.14 ++++*+++++++++++ +++ Angle PSI ARG+ 78 312.00 332.00 10 6.37 18.23 ++ ++ * + + +++ Angle PHI LEU 79 285.00 305.00 6 3.88 17.79 + + ++ * + Angle PSI LEU 79 310.00 330.00 18 13.23 24.97 +++++++*+ +++ ++++++ Angle PHI LYS+ 80 286.00 306.00 7 5.11 17.47 + ++ * + + + 36 violated distance constraints. 27 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.43 +/- 0.69 A (0.71..3.35 A) Average heavy atom RMSD to mean : 2.03 +/- 0.68 A (1.23..3.96 A)