Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 104.26 2 91.7 1.72 77 47.9 0.64 25 346.7 47.21 2 110.73 6 89.4 1.70 85 49.0 0.74 25 406.4 52.56 3 113.23 7 84.6 2.25 105 57.4 0.87 27 392.3 29.16 4 113.44 9 91.6 2.05 89 51.1 0.62 21 306.3 35.80 5 113.60 7 90.4 2.05 87 51.1 0.61 27 490.1 49.01 6 113.80 4 91.2 2.50 84 47.8 0.65 31 435.3 37.45 7 117.49 6 90.6 2.82 79 50.5 1.01 26 396.4 59.61 8 120.21 8 98.8 2.09 88 47.3 0.82 22 345.1 45.38 9 126.42 3 96.2 2.09 95 54.7 0.80 25 502.9 64.04 10 127.00 6 95.6 2.14 83 48.8 0.72 26 471.5 64.25 11 127.02 10 98.7 1.97 71 46.5 0.64 29 492.9 45.56 12 128.34 1 100.0 1.88 105 60.3 0.91 31 498.4 65.18 13 129.14 7 101.5 1.99 95 48.2 0.48 31 568.9 51.25 14 129.25 7 95.7 2.66 96 55.0 1.17 26 452.6 52.54 15 129.29 5 89.7 3.02 79 45.6 0.72 28 549.6 68.91 16 129.97 5 98.2 2.16 83 48.7 0.75 25 510.3 61.80 17 130.83 7 96.0 1.96 78 49.5 0.77 25 594.4 59.61 18 132.61 5 90.2 2.02 98 52.7 0.93 37 688.6 47.71 19 134.48 8 103.7 2.57 78 48.6 0.71 28 524.1 45.03 20 134.77 8 98.9 1.88 107 56.2 0.74 34 536.8 51.06 Ave 123.29 6 94.6 2.18 88 50.8 0.76 27 475.5 51.66 +/- 8.83 2 4.8 0.35 10 3.9 0.15 4 90.9 10.36 Min 104.26 1 84.6 1.70 71 45.6 0.48 21 306.3 29.16 Max 134.77 10 103.7 3.02 107 60.3 1.17 37 688.6 68.91 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 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 3.56 14 1.66 2.57 ++++++ + ++ + ++*+ # peak 455 # SUP 6.61 Upper HN ALA 57 - HB2 PHE 60 4.95 7 1.04 2.50 + * + +++ + # peak 480 # SUP 3.62 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 4.36 6 0.98 1.86 + ++ + + * # peak 821 # SUP 8.98 HB3 HIS 51 - HN TYR 59 # SUP 0.15 Upper HN PHE 60 - HN ASN 65 3.80 7 1.26 2.15 ++ * ++++ # peak 463 # SUP 0.66 HN HIS 51 - HN PHE 60 # SUP 1.82 HN ASN 65 - HN ASP- 74 # SUP 0.35 HN HIS 51 - HN ASP- 74 # SUP 0.66 HN ILE 61 - HN LYS+ 67 # SUP 1.97 HN ALA 57 - HN ILE 61 # SUP 1.33 Upper HA LEU 54 - HG3 ARG+ 71 3.18 6 1.17 2.19 +* + + ++ # peak 53 # SUP 1.81 HG3 ARG+ 71 - HA GLN 81 # SUP 0.43 HA LEU 54 - HB3 LYS+ 67 # SUP 0.60 HB3 LYS+ 67 - HA GLN 81 # SUP 0.08 HB2 ASP- 44 - HE1 HIS 75 # SUP 0.44 HB2 PHE 60 - HE1 HIS 75 # SUP 1.82 Upper HN LEU 66 - QE PHE 70 3.17 7 1.24 1.88 ++ + + *+ + # peak 552 # SUP 3.45 HG3 ARG+ 71 - HN LYS+ 80 # SUP 2.47 HB3 LEU 66 - HN LYS+ 80 # SUP 1.79 Angle PSI PHE 41 114.00 136.00 9 5.05 19.03 ++ ++ ++ * + + Angle PHI ASP- 42 231.00 279.00 7 4.49 20.90 + + +++ * + Angle PSI ASP- 42 118.00 152.00 7 5.45 19.87 + + ++ + +* Angle PSI PRO 46 122.00 150.00 10 6.03 17.04 ++++ ++ * + + + Angle PHI HIS 51 235.00 277.00 6 5.48 35.03 + *++ ++ Angle PSI HIS 51 112.00 150.00 13 14.51 45.03 ++ + + +++++++*+ Angle PHI ARG+ 52 206.00 254.00 7 4.29 16.11 + +++ + *+ Angle PSI ARG+ 52 129.00 163.00 15 15.33 44.91 + +++++++++ ++ *++ Angle PHI CYS 53 265.00 307.00 13 13.37 41.91 +++ + +++++*++ + Angle PSI CYS 53 118.00 150.00 13 10.90 41.52 ++++ + ++++ *+++ Angle PHI LEU 54 289.00 309.00 10 6.45 24.32 + + + ++++ * ++ Angle PSI LEU 54 313.00 343.00 7 5.10 26.76 ++ + * + + + Angle PHI ALA 55 283.00 303.00 12 12.67 36.74 ++ ++ + ++ + +++* Angle PSI ALA 55 318.00 342.00 11 6.60 22.21 *++++ + +++ + + Angle PHI ARG+ 58 210.00 254.00 11 6.60 19.46 * ++ ++++++ ++ Angle PSI ARG+ 58 142.00 170.00 7 13.44 64.25 *+ ++ ++ + Angle PHI TYR 59 206.00 254.00 11 10.37 33.91 +++ ++++ ++* + Angle PSI TYR 59 122.00 168.00 6 8.82 61.80 + + +*++ Angle PHI PHE 60 220.00 256.00 9 7.78 28.80 + + ++ * + +++ Angle PSI PHE 60 142.00 176.00 20 48.75 68.91 ++++++++++++++*+++++ Angle PHI THR 64 280.00 300.00 10 8.14 33.37 + + + * ++ +++ + Angle PSI THR 64 309.00 329.00 14 9.80 27.73 + +++ ++++++ ++ * + Angle PHI ASN 65 287.00 307.00 10 6.29 22.05 ++ + + + + + *++ Angle PSI ASN 65 309.00 335.00 10 7.81 36.47 +* ++++ +++ + Angle PHI LEU 66 285.00 305.00 16 15.58 34.93 +++++++*+ +++++ ++ Angle PSI LEU 66 307.00 327.00 6 4.92 26.03 + + * ++ + Angle PHI LYS+ 67 285.00 305.00 8 5.26 17.34 + + + +* +++ Angle PSI LYS+ 67 317.00 337.00 6 3.25 11.30 + ++ * + + Angle PHI THR 68 284.00 304.00 6 5.35 37.23 + ++ + +* Angle PSI THR 68 309.00 329.00 20 18.09 29.98 ++++++++++++++++++*+ Angle PHI HIS 69 285.00 305.00 12 9.94 24.41 + + ++ ++* + + +++ Angle PSI HIS 69 311.00 331.00 9 4.45 18.46 + +++ * + +++ Angle PHI PHE 70 266.00 302.00 7 5.72 23.76 +++ + * + + Angle PSI PHE 70 329.00 5.00 17 16.05 37.45 +++++*++++ +++++ + + Angle PHI LYS+ 73 291.00 311.00 14 7.21 15.13 +++ +++++ + ++ *+ + Angle PHI ASP- 74 285.00 305.00 11 6.28 21.04 +++ + ++ + + +*+ Angle PSI ASP- 74 308.00 328.00 12 8.50 19.75 + ++* + +++ + +++ Angle PHI HIS 75 286.00 306.00 13 12.53 46.37 +++++ ++++ + *++ Angle PSI HIS 75 304.00 324.00 14 11.87 34.35 +++++ + + *++++ + + Angle PHI LYS+ 76 285.00 305.00 12 11.47 47.71 ++++++++ ++ * + Angle PSI LYS+ 76 310.00 330.00 11 8.15 31.36 +++ ++ + ++ + *+ Angle PHI LYS+ 77 285.00 305.00 7 6.15 36.95 +++ + ++* Angle PSI LYS+ 77 308.00 328.00 16 10.94 22.72 +++ +++++ ++++++*+ Angle PHI ARG+ 78 287.00 307.00 11 7.75 20.91 ++ ++ ++ * ++ ++ Angle PSI ARG+ 78 312.00 332.00 11 8.89 26.37 * + ++++ ++ ++ + Angle PHI LEU 79 285.00 305.00 11 6.75 21.62 + ++ ++ + + *+++ Angle PSI LEU 79 310.00 330.00 11 8.18 33.79 +*+ +++ + + ++ + Angle PHI LYS+ 80 286.00 306.00 14 10.30 25.64 +++ + ++ +++*++ + + Angle PHI GLN 81 282.00 302.00 10 5.63 18.76 ++ ++++*+ + + 6 violated distance constraints. 49 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.74 +/- 1.14 A (2.29..6.44 A) Average heavy atom RMSD to mean : 4.46 +/- 1.13 A (2.89..6.98 A)