Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 39.19 5 44.5 1.54 23 22.1 0.58 26 298.5 36.14 2 40.79 9 45.4 1.33 22 20.0 0.49 20 278.6 42.81 3 41.32 11 48.7 1.56 23 22.7 0.55 21 246.2 34.65 4 43.25 10 46.8 1.89 29 24.8 0.58 18 281.9 29.28 5 45.28 9 43.8 1.68 27 22.1 0.45 27 373.1 32.20 6 45.86 5 44.7 1.29 38 30.1 0.59 22 351.8 45.73 7 46.17 8 46.9 1.72 28 25.5 0.51 32 388.7 26.97 8 46.59 8 46.8 1.26 49 30.1 0.72 18 283.4 50.48 9 46.88 9 46.8 2.13 25 24.3 0.52 24 344.9 32.51 10 46.99 7 46.6 1.51 40 29.8 0.49 28 380.4 38.02 11 47.30 8 49.2 1.47 39 30.4 0.54 18 275.2 44.25 12 47.97 11 49.6 1.33 35 28.9 0.55 23 324.8 40.49 13 48.28 9 48.4 1.69 33 26.3 0.51 20 303.6 32.07 14 48.50 9 51.0 1.46 28 24.0 0.58 22 305.3 42.03 15 48.90 13 52.5 1.50 36 26.1 0.45 17 259.2 36.20 16 49.12 11 44.3 1.86 38 30.0 0.58 25 359.5 28.03 17 49.34 8 50.9 1.57 30 25.8 0.50 29 397.1 35.99 18 49.39 9 47.9 1.67 36 28.5 0.58 19 346.1 38.34 19 49.67 13 45.7 1.37 29 28.7 0.55 24 362.1 38.66 20 50.05 12 48.6 1.45 28 21.9 0.46 28 395.4 35.40 Ave 46.54 9 47.4 1.56 32 26.1 0.54 23 327.8 37.01 +/- 3.06 2 2.4 0.22 7 3.2 0.06 4 46.8 5.94 Min 39.19 5 43.8 1.26 22 20.0 0.45 17 246.2 26.97 Max 50.05 13 52.5 2.13 49 30.4 0.72 32 397.1 50.48 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 HA TYR 59 - HN ILE 61 4.01 20 1.54 2.13 ++++++++*+++++++++++ # peak 455 # SUP 6.86 Upper HG3 ARG+ 78 - HN LYS+ 80 3.89 6 0.69 1.34 + + + + *+ # peak 551 # SUP 3.25 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.81 HG3 PRO 46 - HN LYS+ 80 # SUP 0.02 HG3 PRO 43 - HN LYS+ 80 # SUP 0.02 HB3 PRO 43 - HN LYS+ 80 # SUP 0.02 HB ILE 61 - HN LYS+ 80 # SUP 0.02 Upper HG2 LYS+ 77 - HN LEU 79 3.71 7 0.80 1.49 + *++ + ++ # peak 578 # SUP 2.52 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HA PHE 70 - QE PHE 70 3.58 20 1.05 1.35 *+++++++++++++++++++ # peak 1512 # SUP 5.74 Upper HA PHE 70 - HZ PHE 70 5.14 20 1.18 1.38 ++++++++++++*+++++++ # peak 1516 # SUP 5.04 Upper HG12 ILE 61 - HA ASP- 62 4.89 7 0.48 1.31 +*+ + + + + # peak 1583 # SUP 4.30 HG12 ILE 61 - HA ARG+ 78 # SUP 0.35 HA1 GLY 47 - HG12 ILE 61 # SUP 0.11 HG12 ILE 61 - HA HIS 75 # SUP 0.02 Upper HA TYR 59 - HG13 ILE 61 5.26 16 1.13 1.45 +++++ +++ * ++++ +++ # peak 1588 # SUP 4.02 Upper HD2 ARG+ 58 - HB2 TYR 59 3.18 6 0.60 1.30 + ++ ++ * # peak 1772 # SUP 5.20 HB2 TYR 59 - HB2 PHE 60 # SUP 6.09 HB2 CYS 53 - HB2 TYR 59 # SUP 1.72 HB2 TYR 59 - HB3 ASP- 62 # SUP 0.50 Angle PSI PHE 41 114.00 136.00 7 3.36 13.03 + ++++ * + Angle PHI ASP- 42 231.00 279.00 6 3.26 10.58 +* ++ + + Angle PSI ASP- 42 118.00 152.00 8 3.39 11.74 + + + + ++ +* Angle PSI PRO 46 122.00 150.00 10 4.73 10.35 ++++ ++ + ++ * Angle PHI HIS 51 235.00 277.00 11 5.90 17.09 + ++++++ + *++ Angle PSI HIS 51 112.00 150.00 14 8.26 19.72 +++ +++ ++*+++++ Angle PSI ARG+ 52 129.00 163.00 13 9.87 21.06 +++ +++ ++*+ ++ + Angle PHI CYS 53 265.00 307.00 12 7.88 28.21 + ++ + +* ++ ++ ++ Angle PSI CYS 53 118.00 150.00 11 6.02 15.73 * ++ + ++ + +++ + Angle PHI LEU 54 289.00 309.00 7 4.85 19.69 + + * + ++ + Angle PSI LEU 54 313.00 343.00 8 4.94 20.66 + +++ + + + * Angle PHI ALA 55 283.00 303.00 9 6.78 22.65 + +++ + + *+ + Angle PHI ARG+ 58 210.00 254.00 6 4.53 22.76 + + ++* + Angle PSI ARG+ 58 142.00 170.00 11 8.14 28.24 +++++ +++ + +* Angle PHI TYR 59 206.00 254.00 8 4.28 14.81 +* ++ + + ++ Angle PSI TYR 59 122.00 168.00 7 5.23 14.30 + + ++ + *+ Angle PSI PHE 60 142.00 176.00 20 35.00 50.48 +++++++*++++++++++++ Angle PHI THR 64 280.00 300.00 15 8.32 19.86 ++++* ++++ + +++++ Angle PSI THR 64 309.00 329.00 18 10.40 30.97 +++ +++*+++++ ++++++ Angle PHI ASN 65 287.00 307.00 9 5.69 20.18 + +++ *+++ + Angle PSI ASN 65 309.00 335.00 12 6.59 19.97 + + *+ + +++ + +++ Angle PHI LEU 66 285.00 305.00 16 12.19 28.15 +++++++ ++++ + + *++ Angle PHI LYS+ 67 285.00 305.00 6 3.50 17.12 + ++ * + + Angle PHI THR 68 284.00 304.00 7 3.66 9.87 + +* + ++ + Angle PSI THR 68 309.00 329.00 9 4.75 12.53 +++ + + + + * + Angle PHI HIS 69 285.00 305.00 12 6.64 17.41 + +++ +*+ + ++++ Angle PSI HIS 69 311.00 331.00 10 5.39 12.83 + ++ + *+ ++ + + Angle PHI PHE 70 266.00 302.00 6 3.47 13.87 + + + +* + Angle PSI PHE 70 329.00 5.00 8 7.38 32.51 + + *++++ + Angle PHI LYS+ 73 291.00 311.00 8 3.97 12.61 ++ + + ++*+ Angle PHI ASP- 74 285.00 305.00 12 8.12 17.64 + ++++ +* ++ ++ + Angle PSI ASP- 74 308.00 328.00 9 8.33 33.91 + + *+ + ++++ Angle PHI HIS 75 286.00 306.00 7 5.23 27.22 + *+ ++++ Angle PHI LYS+ 76 285.00 305.00 7 3.97 12.29 + + + + *+ + Angle PSI LYS+ 76 310.00 330.00 12 6.52 17.10 + +*+ +++ ++ + ++ Angle PHI LYS+ 77 285.00 305.00 6 4.49 19.15 *+ + + + + Angle PSI LYS+ 77 308.00 328.00 12 9.54 29.64 +++ + + + + + +*++ Angle PHI ARG+ 78 287.00 307.00 8 4.81 20.38 ++ + *+ + + + Angle PSI LEU 79 310.00 330.00 13 13.05 38.34 + +++++ + + ++*++ Angle PHI LYS+ 80 286.00 306.00 11 7.57 23.89 + +++ ++ ++++* Angle PHI GLN 81 282.00 302.00 7 7.14 32.13 + + + + + +* 8 violated distance constraints. 41 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.35 +/- 0.73 A (2.98..5.62 A) Average heavy atom RMSD to mean : 5.00 +/- 0.78 A (3.82..6.33 A)