Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.32 5 36.4 1.57 20 17.7 0.49 19 222.5 32.83 2 28.98 4 33.3 1.57 27 20.1 0.39 21 275.5 32.31 3 30.60 4 35.6 1.61 20 19.4 0.48 17 272.0 30.85 4 31.19 8 36.1 1.67 23 19.9 0.43 12 185.7 28.80 5 32.72 9 38.8 1.36 12 15.2 0.31 15 215.0 43.64 6 32.94 8 35.9 1.58 20 20.1 0.52 15 200.1 31.82 7 33.03 5 38.7 1.80 22 20.1 0.48 19 225.8 23.60 8 33.37 4 39.0 1.64 23 20.1 0.42 17 241.7 32.22 9 33.52 8 36.6 1.47 21 20.8 0.68 19 243.6 36.69 10 33.79 6 34.9 1.34 27 22.7 0.53 20 264.2 41.71 11 33.93 4 41.2 1.79 29 26.1 0.47 16 225.8 27.34 12 34.05 4 41.2 1.53 22 22.8 0.39 19 255.1 34.59 13 34.45 4 40.2 1.62 31 25.0 0.47 20 274.9 31.02 14 35.38 8 38.8 1.56 22 22.9 0.54 19 238.7 31.59 15 35.73 5 38.0 1.89 25 24.9 0.46 17 224.3 22.06 16 36.20 5 40.5 1.63 29 22.1 0.67 23 287.2 31.16 17 36.99 6 37.7 1.89 27 24.4 0.48 19 276.2 33.16 18 37.19 3 39.9 1.50 26 21.8 0.49 20 285.7 51.64 19 37.52 7 39.8 1.14 20 20.4 0.47 19 296.9 52.55 20 37.61 7 38.6 1.69 26 22.6 0.49 19 282.7 35.61 Ave 33.88 6 38.1 1.59 24 21.5 0.48 18 249.7 34.26 +/- 2.60 2 2.1 0.18 4 2.6 0.08 2 31.0 7.69 Min 28.32 3 33.3 1.14 12 15.2 0.31 12 185.7 22.06 Max 37.61 9 41.2 1.89 31 26.1 0.68 23 296.9 52.55 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 4.03 20 1.56 1.89 ++++++++++++++*+++++ # peak 455 # SUP 7.49 Upper HN GLY 47 - HA1 GLY 49 4.80 6 0.64 1.25 + *+ + + + # peak 707 # SUP 1.70 HN GLY 47 - HA ILE 61 # SUP 0.50 Upper HD2 LYS+ 80 - HB2 LEU 82 3.35 9 0.71 1.16 ++++++* + + # peak 514 # SUP 1.17 HG3 LYS+ 80 - HB2 LEU 82 # SUP 1.28 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 HB3 SER 72 - HB3 LYS+ 73 2.51 8 0.74 1.21 +++*+ +++ # peak 638 # SUP 2.68 HA SER 72 - HB3 LYS+ 73 # SUP 3.80 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.70 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.82 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.44 HA PHE 41 - HB2 LYS+ 80 # SUP 0.14 Upper HA LEU 66 - HB3 LYS+ 67 4.61 8 0.88 0.98 + * + + + + + + # peak 944 # SUP 5.68 HA LEU 66 - HG3 ARG+ 71 # SUP 0.02 HA LEU 66 - HB3 LYS+ 77 # SUP 0.02 Upper HA TYR 59 - HG13 ILE 61 5.50 12 0.88 1.36 ++++ + + +++ ++* # peak 1588 # SUP 4.68 Angle PSI PHE 41 114.00 136.00 9 4.83 12.40 + ++++ + +* + Angle PHI ASP- 42 231.00 279.00 8 4.27 16.11 ++ ++ + +* + Angle PSI PRO 46 122.00 150.00 8 5.12 21.77 + ++* ++ ++ Angle PHI HIS 51 235.00 277.00 7 4.14 14.19 + + + + * ++ Angle PSI HIS 51 112.00 150.00 6 3.88 14.76 +* + + + + Angle PSI ARG+ 52 129.00 163.00 12 7.49 21.75 ++* + ++ ++ + ++ + Angle PHI CYS 53 265.00 307.00 8 5.53 26.22 ++ + ++ * ++ Angle PHI ALA 55 283.00 303.00 10 5.28 23.39 + + ++ ++ ++ +* Angle PSI ARG+ 58 142.00 170.00 6 4.38 23.90 + + + + +* Angle PSI TYR 59 122.00 168.00 6 3.88 23.00 + + ++ + * Angle PSI PHE 60 142.00 176.00 20 34.26 52.55 ++++++++++++++++++*+ Angle PHI THR 64 280.00 300.00 6 3.31 9.79 * + ++ + + Angle PSI THR 64 309.00 329.00 12 8.47 21.45 + ++ +++ ++*+++ Angle PHI ASN 65 287.00 307.00 13 7.91 17.06 +++ ++ ++ +++++* Angle PSI ASN 65 309.00 335.00 6 3.38 16.82 + + ++ * + Angle PHI LEU 66 285.00 305.00 15 9.78 19.64 +++ *+++ ++++++++ Angle PSI THR 68 309.00 329.00 15 7.27 12.55 + + +++++ ++*++++ + Angle PHI HIS 69 285.00 305.00 10 6.08 14.34 + + ++ ++ + + *+ Angle PSI PHE 70 329.00 5.00 6 4.28 15.24 ++ ++*+ Angle PHI LYS+ 73 291.00 311.00 7 3.89 14.06 + + + *++ + Angle PHI ASP- 74 285.00 305.00 9 5.16 18.68 + +++ +* + ++ Angle PSI ASP- 74 308.00 328.00 6 3.62 12.92 * +++ + + Angle PSI LYS+ 76 310.00 330.00 6 4.06 13.50 + + ++ * + Angle PSI LYS+ 77 308.00 328.00 10 7.12 20.64 + ++ ++ + +++* Angle PSI ARG+ 78 312.00 332.00 13 6.34 15.53 ++* ++ + ++++ + ++ Angle PSI LEU 79 310.00 330.00 17 8.03 17.81 ++ + ++++++*+ ++++++ Angle PHI LYS+ 80 286.00 306.00 8 4.05 11.36 ++ + ++*+ + Angle PSI LYS+ 80 311.00 331.00 14 9.28 18.49 +++++++++ + + + *+ Angle PHI GLN 81 282.00 302.00 19 12.74 19.97 +++++++++++++ *+++++ 6 violated distance constraints. 29 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.16 +/- 1.22 A (1.40..6.48 A) Average heavy atom RMSD to mean : 2.90 +/- 1.22 A (2.04..6.91 A)