Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 31.40 6 38.0 1.49 13 16.9 0.30 18 238.5 35.76 2 32.74 8 35.3 1.73 16 16.3 0.40 17 256.2 35.62 3 33.61 6 37.3 1.58 16 16.2 0.55 21 249.9 33.78 4 33.83 9 34.5 1.42 17 17.4 0.43 19 274.6 45.51 5 33.96 3 35.8 1.38 19 17.5 0.60 26 317.6 46.24 6 34.24 5 37.2 2.03 36 22.0 0.57 17 217.0 20.16 7 34.25 6 34.3 1.69 16 14.5 0.39 16 228.3 66.01 8 34.25 8 32.4 1.66 23 18.2 0.53 20 290.1 32.59 9 34.38 7 35.2 1.73 16 15.3 0.40 16 255.5 58.30 10 34.64 6 39.7 1.47 21 16.5 0.44 22 283.3 39.51 11 34.66 8 40.9 1.44 17 16.0 0.36 19 252.6 39.35 12 34.77 8 35.8 1.72 26 18.9 0.46 19 226.5 26.93 13 34.88 5 35.9 1.63 21 16.9 0.42 20 322.6 46.34 14 35.31 7 37.9 1.68 19 17.9 0.49 18 247.9 31.90 15 35.42 7 33.8 1.50 15 14.0 0.39 16 277.6 70.42 16 35.68 9 36.5 1.65 21 16.0 0.44 23 269.2 32.42 17 35.98 11 38.1 1.63 20 16.2 0.53 18 260.2 28.78 18 36.72 4 38.3 1.40 24 18.0 0.59 21 292.8 51.42 19 36.84 6 40.7 1.52 16 16.3 0.50 17 286.9 43.57 20 36.92 8 41.2 1.73 24 18.0 0.40 11 211.1 54.59 Ave 34.72 7 36.9 1.60 20 17.0 0.46 19 262.9 41.96 +/- 1.32 2 2.4 0.15 5 1.7 0.08 3 30.1 12.79 Min 31.40 3 32.4 1.38 13 14.0 0.30 11 211.1 20.16 Max 36.92 11 41.2 2.03 36 22.0 0.60 26 322.6 70.42 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 18 1.34 2.03 +++++* +++++++ +++++ # peak 455 # SUP 5.89 Upper QD1 LEU 66 - HN HIS 69 3.02 7 0.78 1.44 +* + + ++ + # peak 494 # SUP 2.38 Upper HG2 LYS+ 77 - HN LEU 79 3.72 9 0.83 1.42 + * ++ ++ ++ + # peak 578 # SUP 2.17 QB ALA 57 - HN LEU 79 # SUP 0.28 Upper HN LEU 66 - QD1 LEU 66 2.88 8 0.55 1.11 *+ + ++ + ++ # peak 722 # SUP 6.68 Upper HA TYR 59 - HN ASP- 62 5.05 6 0.54 1.73 + + + + + * # peak 887 # SUP 5.47 Upper HE ARG+ 58 - HB ILE 61 5.19 6 0.54 1.28 * ++ +++ # peak 1173 # SUP 2.15 HG3 PRO 46 - HE ARG+ 58 # SUP 0.29 Upper HA LEU 66 - HB3 LYS+ 67 4.45 16 1.02 1.21 ++++ +*+ ++++++ + ++ # peak 944 # SUP 5.75 HA LEU 66 - HG3 ARG+ 71 # SUP 0.02 HA LEU 66 - HB3 LYS+ 77 # SUP 0.02 Upper HG12 ILE 61 - HA ASP- 62 4.87 10 0.82 1.68 +++ +*+++++ # peak 1583 # SUP 4.29 HG12 ILE 61 - HA ARG+ 78 # SUP 0.40 HA1 GLY 47 - HG12 ILE 61 # SUP 0.15 Upper HA TYR 59 - HG13 ILE 61 5.24 6 0.76 1.36 + + *+ + + # peak 1588 # SUP 3.23 Angle PSI PHE 41 114.00 136.00 10 6.12 16.69 + + ++ ++++ +* Angle PHI ASP- 42 231.00 279.00 9 7.07 31.54 + ++ ++++ +* Angle PSI PRO 46 122.00 150.00 9 4.94 12.23 ++ ++*+ + + + Angle PSI ARG+ 52 129.00 163.00 11 6.43 16.43 + + ++ ++*+++ + Angle PHI CYS 53 265.00 307.00 8 5.52 15.49 + + +*++ ++ Angle PSI CYS 53 118.00 150.00 9 7.29 31.80 ++ ++ * ++++ Angle PHI LEU 54 289.00 309.00 6 4.30 18.62 + + + * ++ Angle PHI ALA 55 283.00 303.00 8 5.26 21.11 +++ + ++ + * Angle PHI TYR 59 206.00 254.00 11 6.48 28.58 + ++ + ++ + +* ++ Angle PSI TYR 59 122.00 168.00 17 10.42 19.77 ++++ +++ +++++++*++ Angle PSI PHE 60 142.00 176.00 20 41.40 70.42 ++++++++++++++*+++++ Angle PHI ASN 65 287.00 307.00 6 3.78 14.23 +*+ + + + Angle PSI ASN 65 309.00 335.00 8 4.51 13.86 + + +++* + + Angle PHI LEU 66 285.00 305.00 12 7.35 16.22 +++ +++*+ + + ++ Angle PHI LYS+ 67 285.00 305.00 6 4.49 15.39 + + + ++ * Angle PSI THR 68 309.00 329.00 9 4.91 11.67 + + + + ++*+ + Angle PHI HIS 69 285.00 305.00 12 6.92 16.01 ++ ++ *+ +++ + ++ Angle PSI HIS 69 311.00 331.00 9 4.92 16.66 ++ + + ++*+ + Angle PSI LYS+ 73 314.00 334.00 6 3.78 13.87 + + * + + + Angle PHI ASP- 74 285.00 305.00 7 4.35 13.14 + * + + +++ Angle PSI ASP- 74 308.00 328.00 7 4.02 12.21 + * ++ +++ Angle PHI LYS+ 76 285.00 305.00 7 4.45 14.88 ++ + + *++ Angle PSI LYS+ 76 310.00 330.00 8 5.35 13.81 + * + + + + + + Angle PSI LYS+ 77 308.00 328.00 14 7.65 16.82 +++ ++++ +++ * ++ + Angle PHI ARG+ 78 287.00 307.00 7 4.01 12.64 + + * + ++ + Angle PSI ARG+ 78 312.00 332.00 16 9.57 23.95 *+ +++ +++++ ++++++ Angle PHI LEU 79 285.00 305.00 9 5.96 15.69 *+ +++ +++ + Angle PSI LEU 79 310.00 330.00 17 8.35 14.84 ++++++++++ + *++++ + 9 violated distance constraints. 28 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.04 +/- 0.73 A (2.84..5.86 A) Average heavy atom RMSD to mean : 4.78 +/- 0.83 A (3.68..7.21 A)