Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 43.74 10 46.5 1.42 24 26.9 0.50 24 315.3 39.35 2 45.90 7 44.1 1.26 33 22.9 0.47 21 367.6 63.86 3 46.39 9 49.3 1.58 27 23.4 0.66 25 297.5 53.33 4 48.43 10 52.8 1.73 32 26.1 0.49 22 326.8 32.46 5 48.83 11 49.0 1.73 35 25.2 0.42 18 305.5 29.80 6 49.67 9 50.1 1.36 37 28.9 0.56 29 374.6 44.57 7 51.08 12 50.5 1.53 39 28.0 0.53 21 266.9 35.51 8 51.16 10 51.6 1.49 42 27.5 0.49 26 394.0 38.55 9 51.21 12 49.1 1.60 42 27.8 0.65 33 422.1 32.83 10 51.72 12 49.9 1.45 32 26.4 0.60 22 344.2 42.55 11 52.20 12 50.9 1.52 44 30.6 0.44 23 336.7 38.67 12 52.61 8 51.4 1.64 39 27.5 0.53 23 357.2 38.66 13 52.99 12 50.6 1.83 28 23.7 0.53 23 331.8 51.52 14 53.18 10 49.8 1.74 35 26.7 0.67 26 387.1 36.60 15 53.43 11 54.1 2.28 24 21.9 0.63 23 278.3 25.44 16 53.44 12 53.7 1.71 32 26.7 0.54 19 316.3 57.20 17 53.99 11 55.5 1.69 42 30.2 0.48 18 292.5 36.97 18 55.08 14 53.2 1.65 41 28.2 0.68 26 369.4 32.62 19 55.12 13 51.0 2.18 29 22.4 0.38 29 393.9 45.30 20 55.28 12 52.6 1.63 50 31.7 0.51 27 349.2 32.32 Ave 51.27 11 50.8 1.65 35 26.6 0.54 24 341.4 40.41 +/- 3.14 2 2.5 0.24 7 2.7 0.09 4 41.1 9.52 Min 43.74 7 44.1 1.26 24 21.9 0.38 18 266.9 25.44 Max 55.28 14 55.5 2.28 50 31.7 0.68 33 422.1 63.86 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 4.32 11 0.87 1.37 + * ++++ ++++ + # peak 325 # SUP 6.35 HG3 PRO 46 - HN PHE 60 # SUP 0.70 Upper HA TYR 59 - HN ILE 61 3.97 19 1.45 1.89 + ++++++++++++*+++++ # peak 455 # SUP 6.94 Upper HG3 ARG+ 78 - HN LYS+ 80 3.85 7 0.72 1.31 + + + *+ ++ # peak 551 # SUP 3.96 HG3 PRO 46 - HN LYS+ 80 # SUP 1.26 HG3 PRO 43 - HN LYS+ 80 # SUP 0.76 HB3 PRO 43 - HN LYS+ 80 # SUP 0.28 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.02 Upper HG3 LYS+ 80 - HB2 LEU 82 2.40 10 0.94 2.28 ++++ *+++++ # peak 514 # SUP 1.85 HD2 LYS+ 80 - HB2 LEU 82 # SUP 0.50 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 HA LEU 79 - HA LYS+ 80 3.73 7 0.80 0.95 + *+ + ++ + # peak 1405 # SUP 5.42 HA LEU 79 - HA GLN 81 # SUP 2.14 HA LEU 54 - HA LEU 79 # SUP 0.41 Upper HA PHE 70 - QE PHE 70 3.58 20 1.14 1.50 +++++++++++*++++++++ # peak 1512 # SUP 5.71 Upper HA PHE 70 - HZ PHE 70 5.15 20 1.24 1.39 +++++++++++*++++++++ # peak 1516 # SUP 5.01 Upper HA TYR 59 - HG13 ILE 61 5.27 19 1.29 1.58 ++* ++++++++++++++++ # peak 1588 # SUP 4.07 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.30 6 0.71 1.83 + + *+ + + # peak 1731 # SUP 3.35 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.49 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 0.52 HB3 LYS+ 67 - HG2 ARG+ 78 # SUP 0.16 Upper HB3 TYR 59 - HB2 PHE 60 3.37 8 0.69 1.25 + + + * + + ++ # peak 1773 # SUP 9.40 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.76 HB2 CYS 53 - HB3 TYR 59 # SUP 1.26 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.84 Angle PHI PHE 41 238.00 286.00 8 4.29 16.86 + + +++ + * + Angle PSI PHE 41 114.00 136.00 11 6.12 16.67 ++ *+++++ + + + Angle PHI ASP- 42 231.00 279.00 12 6.87 23.71 ++ ++ ++++ +* ++ Angle PSI PRO 46 122.00 150.00 14 7.89 20.18 + ++ ++ +*++++ +++ Angle PSI HIS 51 112.00 150.00 13 11.20 32.62 ++ +++++ + +++*+ Angle PHI ARG+ 52 206.00 254.00 8 6.47 23.27 + ++ + * + + + Angle PSI ARG+ 52 129.00 163.00 13 10.70 28.03 *++ ++ ++ ++++++ Angle PHI CYS 53 265.00 307.00 12 7.16 15.61 +++ + *+ +++ +++ Angle PSI CYS 53 118.00 150.00 11 8.21 25.21 *++ + ++++++ + Angle PHI LEU 54 289.00 309.00 8 5.10 18.62 * + + + ++ + + Angle PSI LEU 54 313.00 343.00 10 7.17 22.18 + + +* ++++++ Angle PHI ALA 55 283.00 303.00 12 8.49 29.54 +++* + + +++++ + Angle PHI ARG+ 58 210.00 254.00 7 5.22 32.46 ++ * + + + + Angle PSI ARG+ 58 142.00 170.00 13 8.52 25.49 + * ++++++++ +++ Angle PHI TYR 59 206.00 254.00 8 5.40 20.81 + +++* + + + Angle PSI TYR 59 122.00 168.00 13 8.68 37.26 +* + ++++ + + + +++ Angle PSI PHE 60 142.00 176.00 20 39.45 63.86 +*++++++++++++++++++ Angle PHI THR 64 280.00 300.00 10 5.96 15.12 + + *++ ++ + ++ Angle PSI THR 64 309.00 329.00 13 7.28 27.09 ++++ + + ++* ++ ++ Angle PHI ASN 65 287.00 307.00 7 3.95 12.79 + + ++ + * + Angle PSI ASN 65 309.00 335.00 13 8.08 24.61 ++++ + ++++++ + * Angle PHI LEU 66 285.00 305.00 12 7.41 18.27 ++ + + ++ * +++ ++ Angle PSI LEU 66 307.00 327.00 9 6.10 13.45 + ++*++ + + + Angle PHI LYS+ 67 285.00 305.00 8 4.59 20.68 + + * + + ++ + Angle PSI LYS+ 67 317.00 337.00 8 3.50 11.07 + +++ + + +* Angle PHI HIS 69 285.00 305.00 13 10.56 22.84 + +*+++ +++ ++ + + Angle PSI HIS 69 311.00 331.00 7 3.75 12.46 * ++ ++ ++ Angle PSI PHE 70 329.00 5.00 6 3.53 14.24 + ++ *+ + Angle PHI LYS+ 73 291.00 311.00 9 4.72 15.22 + + + ++ ++ *+ Angle PHI ASP- 74 285.00 305.00 7 3.87 14.64 + + + *+ ++ Angle PSI ASP- 74 308.00 328.00 9 5.74 12.56 + ++ ++ + * ++ Angle PHI HIS 75 286.00 306.00 6 3.96 17.98 + +* ++ + Angle PSI HIS 75 304.00 324.00 8 3.69 15.65 +*++ ++ + + Angle PSI LYS+ 76 310.00 330.00 13 9.87 27.12 +++* ++++++ ++ + Angle PHI LYS+ 77 285.00 305.00 13 7.35 24.24 ++ + + +*+ +++ +++ Angle PSI LYS+ 77 308.00 328.00 11 7.30 23.99 +++ ++*+ + + ++ Angle PHI ARG+ 78 287.00 307.00 8 4.93 19.26 + + ++ ++ * + Angle PSI ARG+ 78 312.00 332.00 9 5.36 19.01 + + + +*++ ++ Angle PHI LEU 79 285.00 305.00 7 3.54 13.00 + + + * + ++ Angle PSI LEU 79 310.00 330.00 15 12.53 36.60 + ++ + + +++*++++++ Angle PHI LYS+ 80 286.00 306.00 9 7.05 21.56 + + + + * ++ ++ Angle PSI LYS+ 80 311.00 331.00 6 3.41 11.21 + + * ++ + Angle PHI GLN 81 282.00 302.00 10 7.05 23.63 + + ++++ + + * + 10 violated distance constraints. 43 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.90 +/- 0.90 A (2.68..6.58 A) Average heavy atom RMSD to mean : 4.67 +/- 0.97 A (3.56..7.52 A)