Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.51 7 44.2 1.54 27 25.9 0.48 21 298.8 39.59 2 43.24 8 44.5 1.41 36 26.5 0.46 20 298.6 40.75 3 43.52 10 46.9 1.89 28 22.1 0.41 19 254.3 30.97 4 46.14 9 45.0 1.43 39 26.7 0.50 22 288.5 47.74 5 46.28 11 45.8 1.47 20 23.4 0.77 17 261.3 38.44 6 46.42 10 45.7 1.39 36 24.4 0.58 23 359.0 41.70 7 46.65 9 44.0 1.47 39 29.6 0.56 24 327.5 39.01 8 46.78 11 41.6 2.24 34 25.5 0.51 22 276.5 24.47 9 47.00 9 45.0 1.91 38 24.6 0.57 25 350.3 25.61 10 48.39 11 46.4 1.74 27 24.9 0.50 27 339.3 25.35 11 49.25 12 49.6 1.51 38 26.7 0.48 22 305.4 35.21 12 49.48 12 47.8 1.81 37 26.1 0.59 26 365.2 37.48 13 49.80 11 47.7 1.68 35 27.6 0.74 24 330.1 31.03 14 50.01 10 49.5 1.75 39 29.9 0.62 23 305.7 23.24 15 50.22 11 48.1 1.75 28 25.7 0.45 21 312.7 36.47 16 51.41 14 48.2 1.55 27 23.8 0.57 21 312.3 43.44 17 51.48 11 50.0 1.62 39 24.6 0.85 21 317.1 51.56 18 51.65 10 48.7 1.55 37 27.4 0.52 25 362.8 45.73 19 52.43 10 49.7 1.64 67 37.1 0.69 19 276.5 30.80 20 52.80 14 49.8 1.52 33 26.2 0.61 23 350.9 45.82 Ave 48.27 11 46.9 1.64 35 26.4 0.57 22 314.6 36.72 +/- 3.01 2 2.3 0.20 9 3.1 0.11 2 32.6 8.05 Min 42.51 7 41.6 1.39 20 22.1 0.41 17 254.3 23.24 Max 52.80 14 50.0 2.24 67 37.1 0.85 27 365.2 51.56 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 HB2 ARG+ 52 - HN ALA 55 4.29 10 0.81 1.55 ++ + + + +* +++ # peak 24 # SUP 2.10 HN ALA 55 - HG2 LYS+ 67 # SUP 1.20 HN ALA 55 - HB3 LEU 79 # SUP 0.20 HN ALA 55 - HB2 LEU 82 # SUP 0.02 Upper HN PHE 60 - HB ILE 61 4.40 12 0.92 1.35 +* ++ + +++ ++ + + # peak 325 # SUP 6.40 HG3 PRO 46 - HN PHE 60 # SUP 0.69 HB ILE 61 - HN ASP- 74 # SUP 0.08 Upper HA TYR 59 - HN ILE 61 4.04 20 1.49 2.00 +++++++*++++++++++++ # peak 455 # SUP 6.89 Upper HN SER 72 - HA HIS 75 5.19 6 0.55 1.68 ++ + *+ + # peak 634 # SUP 2.21 HA ASP- 62 - HN SER 72 # SUP 0.02 HN SER 72 - HA ARG+ 78 # SUP 0.02 Upper HD2 LYS+ 80 - HB2 LEU 82 2.40 6 0.74 1.68 + + +* + + # peak 514 # SUP 0.52 HG3 LYS+ 80 - HB2 LEU 82 # SUP 2.53 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 HG12 ILE 61 - HB2 LEU 82 # SUP 0.02 HB3 ARG+ 52 - HB2 LEU 82 # SUP 0.02 Upper HA LEU 79 - HA LYS+ 80 3.70 6 0.58 1.00 + + *+ + + # peak 1405 # SUP 5.35 HA LEU 79 - HA GLN 81 # SUP 2.18 HA LEU 54 - HA LEU 79 # SUP 0.57 Upper HA PHE 70 - QE PHE 70 3.55 20 1.23 1.64 +++++++++*++++++++++ # peak 1512 # SUP 5.74 Upper HA PHE 70 - HZ PHE 70 5.10 20 1.29 1.51 +++++++++*++++++++++ # peak 1516 # SUP 5.05 Upper HA TYR 59 - HG13 ILE 61 5.23 18 1.24 1.52 +++++ ++++++++++*+ + # peak 1588 # SUP 4.03 Upper HD2 ARG+ 58 - HB2 TYR 59 3.16 6 0.57 1.41 * + + +++ # peak 1772 # SUP 5.06 HB2 TYR 59 - HB2 PHE 60 # SUP 6.22 HB2 CYS 53 - HB2 TYR 59 # SUP 1.71 Angle PHI PHE 41 238.00 286.00 9 5.11 20.25 ++++ +++ +* Angle PSI ASP- 42 118.00 152.00 9 4.43 14.92 + ++++ +* + + Angle PHI HIS 51 235.00 277.00 6 3.17 12.43 + + * + + + Angle PSI HIS 51 112.00 150.00 11 5.89 16.44 + +++ + +++* + + Angle PSI ARG+ 52 129.00 163.00 12 8.85 27.08 + + *+ +++ ++++ + Angle PSI CYS 53 118.00 150.00 7 6.50 25.12 + + +++ *+ Angle PHI LEU 54 289.00 309.00 13 7.08 18.26 +++ + +++++*+ + + Angle PSI LEU 54 313.00 343.00 12 9.32 25.61 ++ +*++ +++ +++ Angle PHI ALA 55 283.00 303.00 13 12.96 33.09 + ++++++++ +*++ Angle PSI ALA 55 318.00 342.00 8 4.20 10.51 + * + ++++ + Angle PHI ARG+ 58 210.00 254.00 9 5.58 26.34 ++ ++ ++ ++ * Angle PSI ARG+ 58 142.00 170.00 7 5.85 33.41 * + +++ ++ Angle PHI TYR 59 206.00 254.00 10 6.46 18.32 +++ + + + ++*+ Angle PSI TYR 59 122.00 168.00 6 5.16 23.91 ++ * ++ + Angle PSI PHE 60 142.00 176.00 20 35.93 51.56 ++++++++++++++++*+++ Angle PHI THR 64 280.00 300.00 10 6.46 21.96 + + +*+ + + + ++ Angle PSI THR 64 309.00 329.00 12 10.56 25.32 ++* ++ +++ + +++ Angle PHI ASN 65 287.00 307.00 13 7.98 18.04 + ++ +*++ + ++ +++ Angle PSI ASN 65 309.00 335.00 8 5.91 25.37 * +++++++ Angle PHI LEU 66 285.00 305.00 16 12.29 31.03 ++ ++++ ++*+++++++ Angle PSI LEU 66 307.00 327.00 8 4.10 14.68 * + ++ ++ ++ Angle PSI LYS+ 67 317.00 337.00 6 2.80 10.63 + * + +++ Angle PHI THR 68 284.00 304.00 8 3.95 17.26 +* + + + + + + Angle PSI THR 68 309.00 329.00 6 2.42 7.70 + + ++ *+ Angle PHI HIS 69 285.00 305.00 15 11.48 25.20 +* ++ +++++ +++ +++ Angle PSI HIS 69 311.00 331.00 7 3.97 14.23 + + + * + ++ Angle PSI PHE 70 329.00 5.00 9 6.37 23.13 ++ * ++ +++ + Angle PHI LYS+ 73 291.00 311.00 6 3.61 11.00 + * ++ + + Angle PHI ASP- 74 285.00 305.00 8 5.25 15.97 *+ ++ + ++ + Angle PSI ASP- 74 308.00 328.00 6 2.88 12.59 * + + + + + Angle PSI HIS 75 304.00 324.00 6 3.69 14.39 + ++ + * + Angle PHI LYS+ 76 285.00 305.00 7 4.48 13.23 + + *+ + + + Angle PSI LYS+ 76 310.00 330.00 15 8.43 19.89 ++++ ++++++ ++ ++* Angle PHI LYS+ 77 285.00 305.00 10 6.72 22.49 + + + +++ ++ + * Angle PSI LYS+ 77 308.00 328.00 12 7.91 23.17 +++ + ++ + + +++* Angle PHI ARG+ 78 287.00 307.00 13 6.11 13.86 ++++ +*++ +++ + + Angle PHI LEU 79 285.00 305.00 6 3.73 19.65 +* + + ++ Angle PSI LEU 79 310.00 330.00 15 9.36 28.74 ++++++ ++++ ++*++ Angle PHI LYS+ 80 286.00 306.00 6 4.11 19.17 ++ + + * + Angle PSI LYS+ 80 311.00 331.00 7 3.63 17.72 + + ++ + * + Angle PHI GLN 81 282.00 302.00 7 5.87 21.78 + * + + ++ + 10 violated distance constraints. 41 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.83 +/- 0.93 A (2.65..5.56 A) Average heavy atom RMSD to mean : 4.56 +/- 1.00 A (3.50..6.59 A)