Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 39.89 12 43.4 1.49 23 18.7 0.48 18 266.8 40.12 2 42.75 10 44.4 1.41 28 21.0 0.41 23 301.0 40.61 3 44.40 9 43.6 1.42 34 26.6 0.46 21 318.9 40.47 4 44.65 11 43.9 1.85 19 18.2 0.40 19 287.0 44.40 5 46.45 7 51.0 1.61 32 22.7 0.51 16 253.5 43.66 6 46.87 12 48.9 1.64 26 20.1 0.51 18 218.2 39.08 7 47.52 8 48.4 1.93 33 23.1 0.46 19 275.3 26.98 8 47.74 13 49.7 1.69 32 25.4 0.51 21 264.0 37.57 9 48.25 14 50.6 1.31 37 27.2 0.61 18 246.1 48.20 10 48.36 11 46.0 1.71 32 25.1 0.53 18 266.7 35.83 11 48.53 12 47.2 1.47 33 25.2 0.60 23 301.2 40.42 12 48.63 11 49.8 1.46 41 25.7 0.51 19 293.7 37.73 13 48.65 13 48.2 1.74 25 23.2 0.71 15 257.4 52.54 14 48.85 13 50.6 1.56 35 27.1 0.53 17 252.8 28.38 15 49.07 15 49.7 1.41 27 22.3 0.50 23 326.1 44.45 16 49.26 13 50.9 1.43 25 21.6 0.51 21 311.0 43.83 17 49.53 13 47.9 1.86 30 19.2 0.55 25 361.2 50.74 18 50.20 11 45.7 1.71 17 18.3 0.55 27 410.2 54.81 19 50.34 13 51.4 1.79 27 21.2 0.41 26 315.1 55.12 20 50.44 11 48.7 1.86 31 22.7 0.53 19 272.8 52.29 Ave 47.52 12 48.0 1.62 29 22.7 0.51 20 290.0 42.86 +/- 2.65 2 2.6 0.18 6 2.9 0.07 3 42.5 7.67 Min 39.89 7 43.4 1.31 17 18.2 0.40 15 218.2 26.98 Max 50.44 15 51.4 1.93 41 27.2 0.71 27 410.2 55.12 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 4.36 14 1.00 1.86 + + +++++ ++ +*+++ # peak 325 # SUP 6.34 HG3 PRO 46 - HN PHE 60 # SUP 0.72 Upper HA TYR 59 - HN ILE 61 4.00 20 1.33 1.73 ++++++*+++++++++++++ # peak 455 # SUP 6.94 Upper QD1 LEU 66 - HN HIS 69 3.00 12 0.95 1.50 ++++ + ++ ++ + *+ # peak 494 # SUP 4.89 Upper HG3 ARG+ 78 - HN LYS+ 80 3.88 11 0.88 1.56 +*+ + +++++++ # peak 551 # SUP 3.49 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 Upper HA TYR 59 - HN ASP- 62 5.03 9 0.82 1.85 * + +++ ++++ # peak 887 # SUP 6.30 Upper HN HIS 69 - HZ PHE 70 4.90 13 1.13 1.93 ++ ++*+++ + ++ + + # peak 1234 # SUP 4.00 Upper HA LEU 66 - HB3 LYS+ 67 4.46 16 0.98 1.17 + +* + ++ ++++++++++ # peak 944 # SUP 5.66 HA LEU 66 - HG3 ARG+ 71 # SUP 0.31 Upper HA PHE 70 - QE PHE 70 3.57 9 0.88 1.26 ++ *+ + ++ + + # peak 1512 # SUP 5.39 Upper HA PHE 70 - HZ PHE 70 5.13 16 1.00 1.18 + ++ + +++* ++++++++ # peak 1516 # SUP 4.58 Upper HA TYR 59 - HG13 ILE 61 5.25 14 1.04 1.41 +++ + ++++++ *+++ # peak 1588 # SUP 4.13 Angle PHI PHE 41 238.00 286.00 6 4.08 13.73 ++* ++ + Angle PSI PHE 41 114.00 136.00 6 3.86 13.46 + ++ + * + Angle PHI ASP- 42 231.00 279.00 6 4.45 14.33 + *+ + + + Angle PSI ASP- 42 118.00 152.00 7 3.74 20.14 + +++ +* + Angle PHI HIS 51 235.00 277.00 8 3.26 12.68 ++ + + *+ + + Angle PSI HIS 51 112.00 150.00 13 9.52 26.14 ++++ + + + + *++++ Angle PSI ARG+ 52 129.00 163.00 9 8.04 26.78 ++ ++ ++++* Angle PHI CYS 53 265.00 307.00 6 4.24 13.22 ++ + + *+ Angle PSI CYS 53 118.00 150.00 10 6.19 16.34 +*+ +++ ++ ++ Angle PSI LEU 54 313.00 343.00 10 6.03 24.80 + + + +++ * +++ Angle PHI ALA 55 283.00 303.00 11 7.41 20.41 + + + *++ + ++++ Angle PHI ARG+ 58 210.00 254.00 6 4.71 25.40 ++ + * ++ Angle PSI ARG+ 58 142.00 170.00 8 4.78 23.18 ++ + + ++ * + Angle PHI TYR 59 206.00 254.00 12 7.05 20.09 +++ + ++ *++ +++ Angle PSI TYR 59 122.00 168.00 14 9.82 27.26 +++ + + ++*++++++ Angle PHI PHE 60 220.00 256.00 11 8.39 21.62 + + + * +++++++ Angle PSI PHE 60 142.00 176.00 20 42.84 55.12 ++++++++++++++++++*+ Angle PHI THR 64 280.00 300.00 9 7.73 28.38 +++ ++++* + Angle PSI THR 64 309.00 329.00 10 5.41 16.27 *+++++ + ++ + Angle PHI LEU 66 285.00 305.00 7 4.20 17.01 +++ * + + + Angle PSI LEU 66 307.00 327.00 7 4.53 14.96 +*+ + + + + Angle PHI LYS+ 67 285.00 305.00 9 4.99 18.90 + * +++ ++++ Angle PSI THR 68 309.00 329.00 16 8.17 13.34 +++ + ++++++ *+++++ Angle PHI HIS 69 285.00 305.00 20 12.28 20.25 ++++++*+++++++++++++ Angle PSI HIS 69 311.00 331.00 15 8.13 17.12 +++*++ + +++ +++++ Angle PHI LYS+ 73 291.00 311.00 13 5.82 9.15 ++++++ ++ * +++ + Angle PHI ASP- 74 285.00 305.00 13 8.28 28.42 ++*+++ + + +++++ Angle PSI LYS+ 76 310.00 330.00 14 8.32 17.56 + ++++ ++ + ++++*+ Angle PHI LYS+ 77 285.00 305.00 9 4.21 14.52 ++ * + + ++ ++ Angle PSI LYS+ 77 308.00 328.00 11 9.64 25.73 *+ + ++ ++ + +++ Angle PSI ARG+ 78 312.00 332.00 8 6.21 19.52 +++ *+ + + + Angle PHI LEU 79 285.00 305.00 9 5.28 16.20 +++++ * + ++ Angle PSI LEU 79 310.00 330.00 13 8.45 17.35 + +++* ++++ + +++ Angle PHI GLN 81 282.00 302.00 6 2.52 8.52 + + + + +* 10 violated distance constraints. 34 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.23 +/- 0.68 A (2.73..5.47 A) Average heavy atom RMSD to mean : 4.72 +/- 0.62 A (3.66..6.16 A)