Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.55 8 44.7 1.58 25 21.0 0.43 16 229.5 41.99 2 42.95 9 42.8 1.64 26 21.1 0.51 24 357.5 30.60 3 43.88 7 44.7 1.47 32 25.2 0.74 13 237.5 50.45 4 45.82 10 43.5 2.13 30 24.1 0.61 26 303.9 19.21 5 46.60 12 40.7 1.58 32 22.6 0.60 23 362.3 46.40 6 47.56 10 45.3 1.49 35 26.7 0.47 22 334.8 45.94 7 48.34 10 44.6 1.72 32 23.7 0.41 19 331.3 35.88 8 48.51 11 45.3 1.80 33 26.8 0.65 20 289.1 43.71 9 48.74 13 45.1 1.48 28 19.8 0.62 20 377.1 42.60 10 48.75 13 47.5 1.37 34 25.8 0.67 21 309.5 49.70 11 48.83 9 45.6 1.40 40 26.9 0.60 22 343.6 44.67 12 48.85 11 47.4 1.61 36 26.3 0.51 22 317.2 51.95 13 49.25 12 45.4 1.95 31 26.0 0.56 26 352.8 24.33 14 49.44 12 47.7 1.53 34 22.2 0.48 25 352.3 37.07 15 49.50 14 48.0 1.55 37 25.1 0.67 16 243.0 40.13 16 49.74 12 48.7 1.51 33 26.1 0.60 24 351.6 34.43 17 50.19 10 50.7 1.80 28 22.5 0.65 19 292.8 38.62 18 50.26 11 42.1 1.40 40 29.5 0.71 23 361.3 41.56 19 50.39 8 46.4 1.89 29 25.3 0.55 20 355.0 50.02 20 50.41 12 48.1 1.67 49 27.0 0.60 23 280.5 36.90 Ave 47.98 11 45.7 1.63 33 24.7 0.58 21 319.1 40.31 +/- 2.49 2 2.4 0.20 5 2.4 0.09 3 43.6 8.38 Min 41.55 7 40.7 1.37 25 19.8 0.41 13 229.5 19.21 Max 50.41 14 50.7 2.13 49 29.5 0.74 26 377.1 51.95 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 4.31 8 0.76 1.55 ++ + + + * + + # peak 24 # SUP 2.13 HN ALA 55 - HG2 LYS+ 67 # SUP 1.25 HN ALA 55 - HB2 LEU 82 # SUP 0.02 HN ALA 55 - HB3 LEU 79 # SUP 0.02 Upper HN PHE 60 - HB ILE 61 4.42 7 0.70 1.77 + * ++++ + # peak 325 # SUP 6.48 HG3 PRO 46 - HN PHE 60 # SUP 0.58 HB ILE 61 - HN ASP- 74 # SUP 0.08 Upper HA TYR 59 - HN ILE 61 4.05 20 1.42 2.13 +++*++++++++++++++++ # peak 455 # SUP 6.92 Upper HG3 ARG+ 78 - HN LYS+ 80 3.94 6 0.71 1.44 *+ + ++ + # peak 551 # SUP 4.03 HG3 PRO 46 - HN LYS+ 80 # SUP 1.20 HG3 PRO 43 - HN LYS+ 80 # SUP 0.27 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.02 HB3 PRO 43 - HN LYS+ 80 # SUP 0.02 Upper HG2 LYS+ 77 - HN LEU 79 3.76 6 0.80 1.50 ++ + * ++ # peak 578 # SUP 2.53 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HG3 LYS+ 80 - HB2 LEU 82 2.40 10 0.90 1.89 + + ++ +++ + +* # peak 514 # SUP 2.08 HD2 LYS+ 80 - HB2 LEU 82 # SUP 0.51 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 HB3 ARG+ 52 - HB2 LEU 82 # SUP 0.02 HG12 ILE 61 - HB2 LEU 82 # SUP 0.02 Upper HB2 ARG+ 52 - HB2 LEU 79 3.18 6 0.66 1.45 + *+ + + + # peak 1201 # SUP 1.30 HB2 ARG+ 52 - QB ALA 55 # SUP 3.87 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 2.01 HB2 ARG+ 52 - HG2 LYS+ 77 # SUP 0.13 Upper HA LEU 79 - HA LYS+ 80 3.69 10 0.77 1.01 ++*++ +++ + + # peak 1405 # SUP 5.39 HA LEU 79 - HA GLN 81 # SUP 2.34 HA LEU 50 - HA LEU 79 # SUP 0.75 HA LEU 54 - HA LEU 79 # SUP 0.11 Upper HA PHE 70 - QE PHE 70 3.54 20 1.16 1.51 +*++++++++++++++++++ # peak 1512 # SUP 5.70 Upper HA PHE 70 - HZ PHE 70 5.08 20 1.28 1.45 +*++++++++++++++++++ # peak 1516 # SUP 5.01 Upper HA TYR 59 - HG13 ILE 61 5.21 19 1.32 1.49 +++++*++++++++++ +++ # peak 1588 # SUP 4.10 Upper HD2 ARG+ 58 - HB2 TYR 59 3.15 6 0.64 1.67 + + + + + * # peak 1772 # SUP 5.32 HB2 TYR 59 - HB2 PHE 60 # SUP 6.24 HB2 CYS 53 - HB2 TYR 59 # SUP 0.98 HB2 TYR 59 - HB3 ASP- 62 # SUP 0.49 Upper HB3 TYR 59 - HB2 PHE 60 3.33 7 0.76 1.31 *+ + ++ + + # peak 1773 # SUP 9.54 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.85 HB3 TYR 59 - HB3 ASP- 62 # SUP 1.48 HB2 CYS 53 - HB3 TYR 59 # SUP 1.34 Upper HB2 PHE 60 - QE PHE 70 4.05 6 0.61 1.19 + + + ++ * # peak 171 # SUP 1.41 HB3 PHE 60 - QE PHE 70 # SUP 0.75 QE PHE 70 - HE3 LYS+ 73 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 8 5.47 13.13 + ++ ++ ++ * Angle PHI ASP- 42 231.00 279.00 6 3.57 16.86 + ++* + + Angle PSI ASP- 42 118.00 152.00 8 4.43 19.77 +*+ + ++ + + Angle PHI HIS 51 235.00 277.00 9 5.93 19.13 ++ + ++ + + +* Angle PSI HIS 51 112.00 150.00 15 10.48 34.40 + ++++ + ++++++ *+ + Angle PSI ARG+ 52 129.00 163.00 14 10.18 33.05 +++++ ++++*++ ++ Angle PHI CYS 53 265.00 307.00 9 8.37 28.28 + + + *+ + + ++ Angle PSI CYS 53 118.00 150.00 9 6.59 35.88 + + *+ +++ ++ Angle PSI LEU 54 313.00 343.00 7 5.15 30.60 +* + ++ ++ Angle PHI ALA 55 283.00 303.00 10 7.00 23.05 +* + ++ ++ + ++ Angle PHI ARG+ 58 210.00 254.00 9 6.72 35.87 *++++ + ++ + Angle PSI ARG+ 58 142.00 170.00 13 11.77 37.47 +++ *+ + ++ +++++ Angle PHI TYR 59 206.00 254.00 6 4.26 19.12 + *+ ++ + Angle PSI TYR 59 122.00 168.00 12 9.46 38.64 ++ + +*+ + ++ ++ + Angle PSI PHE 60 142.00 176.00 20 37.13 51.95 +++++++++++*++++++++ Angle PHI THR 64 280.00 300.00 12 7.03 27.48 + ++++++ +++ +* Angle PSI THR 64 309.00 329.00 13 9.76 50.02 ++++ ++ ++++ + *+ Angle PHI ASN 65 287.00 307.00 6 4.06 20.79 ++ *+ + + Angle PSI ASN 65 309.00 335.00 11 7.14 16.95 + + ++ + +++ *++ Angle PHI LEU 66 285.00 305.00 11 9.35 24.33 + + + ++++ *+ + + Angle PSI LEU 66 307.00 327.00 10 7.06 18.92 +++ + + ++ * + + Angle PHI THR 68 284.00 304.00 6 3.39 7.30 + + + + * + Angle PSI THR 68 309.00 329.00 8 4.30 13.03 ++++*++ + Angle PHI HIS 69 285.00 305.00 14 8.70 22.96 ++++ +* + +++++++ Angle PSI HIS 69 311.00 331.00 9 4.74 13.44 *++ + + + ++ + Angle PHI LYS+ 73 291.00 311.00 6 3.38 11.78 ++ * + ++ Angle PHI ASP- 74 285.00 305.00 6 4.24 16.91 + * + ++ + Angle PSI ASP- 74 308.00 328.00 8 4.63 17.82 + ++ +* + + + Angle PHI HIS 75 286.00 306.00 6 3.60 13.86 *+ + ++ + Angle PSI HIS 75 304.00 324.00 7 3.44 8.99 ++ + + + + * Angle PSI LYS+ 76 310.00 330.00 12 6.62 12.65 +++++++ ++*+ + Angle PHI LYS+ 77 285.00 305.00 8 6.86 26.79 +++ + + + + * Angle PSI LYS+ 77 308.00 328.00 10 6.61 30.04 +++++ ++ + *+ Angle PHI ARG+ 78 287.00 307.00 6 4.03 15.97 + ++* + + Angle PSI ARG+ 78 312.00 332.00 8 5.39 21.07 + ++ + *+ ++ Angle PSI LEU 79 310.00 330.00 15 12.11 26.40 ++++++ *++ + ++++ + Angle PHI LYS+ 80 286.00 306.00 6 5.14 16.63 + ++ + + * Angle PHI GLN 81 282.00 302.00 8 5.51 17.18 + + + ++ +*+ 14 violated distance constraints. 38 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.77 +/- 0.88 A (2.40..5.29 A) Average heavy atom RMSD to mean : 4.35 +/- 0.79 A (3.09..5.79 A)