Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 134.68 8 106.4 2.55 72 44.1 0.71 29 440.2 45.42 2 147.71 11 112.7 3.03 88 51.3 0.72 33 528.7 64.00 3 149.08 8 108.7 2.12 82 48.0 0.89 33 617.5 85.61 4 150.52 10 117.7 1.99 105 56.1 0.81 29 474.3 49.61 5 150.95 7 103.2 2.11 101 57.5 0.87 28 616.8 73.98 6 152.92 8 111.3 2.33 107 61.2 1.08 30 572.7 43.76 7 153.00 7 113.4 1.94 91 49.3 0.70 31 640.8 74.82 8 153.78 7 104.6 2.53 94 57.2 1.26 31 545.0 82.96 9 156.67 6 118.4 2.14 91 52.3 0.90 31 611.5 60.37 10 157.55 9 115.0 2.82 84 51.0 0.75 29 594.0 78.06 11 158.82 10 103.4 3.10 94 55.2 0.58 30 627.5 91.50 12 159.61 8 109.1 2.19 124 65.7 0.84 33 699.3 75.43 13 159.97 9 117.7 2.65 98 56.3 0.74 29 577.8 57.17 14 160.04 11 123.1 2.21 108 60.8 1.06 26 438.2 44.87 15 161.14 12 114.7 2.13 91 54.8 0.83 30 589.1 95.96 16 161.50 13 114.4 2.81 94 54.8 0.82 32 536.5 43.04 17 161.62 11 119.8 2.01 103 56.8 0.88 30 522.7 74.43 18 161.75 10 109.5 2.55 119 61.7 0.76 35 598.3 64.74 19 162.63 13 112.2 2.20 109 62.4 0.88 34 579.2 43.17 20 163.12 10 113.0 2.45 124 64.3 0.88 27 505.7 39.40 Ave 155.85 9 112.4 2.39 99 56.1 0.85 31 565.8 64.41 +/- 6.79 2 5.4 0.34 13 5.5 0.15 2 65.6 17.49 Min 134.68 6 103.2 1.94 72 44.1 0.58 26 438.2 39.40 Max 163.12 13 123.1 3.10 124 65.7 1.26 35 699.3 95.96 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 HN PHE 60 - HB ILE 61 3.93 8 1.38 2.61 + + + + + * + + # peak 325 # SUP 6.13 HB ILE 61 - HN ASP- 74 # SUP 1.03 HG3 PRO 46 - HN PHE 60 # SUP 0.34 HG3 PRO 46 - HN ASP- 74 # SUP 0.29 Upper HA TYR 59 - HN ILE 61 3.61 11 1.38 2.34 + + + ++ ++++ +* # peak 455 # SUP 6.61 Upper HN ALA 57 - HB2 PHE 60 4.64 8 1.56 3.10 ++ +* ++ + + # peak 480 # SUP 3.68 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN LEU 66 - HA LYS+ 67 3.65 7 1.31 1.62 + + * ++ + + # peak 716 # SUP 5.68 HN LEU 66 - HA PHE 70 # SUP 3.59 HN LEU 66 - HA THR 68 # SUP 3.13 Upper HN HIS 69 - HZ PHE 70 4.43 8 1.38 2.55 ++ + + + + * + # peak 1234 # SUP 3.85 Upper HA PHE 70 - HZ PHE 70 4.79 6 1.41 1.75 + + * + + + # peak 1516 # SUP 3.44 Upper HA TYR 59 - HG13 ILE 61 4.90 13 1.34 2.10 + +++ +++ +++++* # peak 1588 # SUP 4.75 Upper HB2 ARG+ 52 - HA PHE 60 3.49 14 1.58 2.53 +++ +++*+++ + +++ # peak 471 # SUP 1.68 HA LEU 50 - HN ALA 57 # SUP 2.92 HA2 GLY 47 - HN ALA 57 # SUP 1.81 HN ALA 57 - HA GLN 81 # SUP 1.59 Angle PHI PHE 41 238.00 286.00 12 9.66 31.42 + +++ +++*++ ++ Angle PSI PHE 41 114.00 136.00 14 11.41 46.27 + +++ +*+++ +++++ Angle PHI ASP- 42 231.00 279.00 13 12.94 34.21 +++ + ++ + +++ *++ Angle PSI ASP- 42 118.00 152.00 7 6.96 34.08 + + + * + ++ Angle PSI PRO 46 122.00 150.00 12 6.88 17.39 + ++ ++ ++ +* +++ Angle PHI HIS 51 235.00 277.00 13 9.48 29.86 ++ + +++ +++ ++*+ Angle PSI HIS 51 112.00 150.00 15 15.26 42.68 +++ *++ ++ ++++ +++ Angle PHI ARG+ 52 206.00 254.00 13 11.04 36.88 ++++ +++ +*+ +++ Angle PSI ARG+ 52 129.00 163.00 16 19.34 44.41 +++++++ +*++ ++++ + Angle PHI CYS 53 265.00 307.00 14 22.40 91.50 + ++++++ +* + ++ ++ Angle PSI CYS 53 118.00 150.00 9 19.02 95.96 ++ ++ + *++ + Angle PHI LEU 54 289.00 309.00 16 14.45 39.23 +++++++ +++* +++ ++ Angle PHI ALA 55 283.00 303.00 11 10.63 33.27 ++ ++ ++ *+ ++ + Angle PSI ALA 55 318.00 342.00 9 5.06 19.16 ++++ +* + + + Angle PHI ARG+ 58 210.00 254.00 8 6.61 24.78 ++ + ++ ++* Angle PSI ARG+ 58 142.00 170.00 9 13.52 75.43 + + + + *+ ++ + Angle PHI TYR 59 206.00 254.00 18 24.28 49.25 ++++* ++++++++++++ + Angle PSI TYR 59 122.00 168.00 17 16.96 33.54 +++ +++++ ++*++++++ Angle PHI PHE 60 220.00 256.00 8 5.15 30.03 + ++++ * + + Angle PSI PHE 60 142.00 176.00 20 53.74 85.61 ++*+++++++++++++++++ Angle PHI THR 64 280.00 300.00 13 10.57 27.97 +++ +++ + +++ ++* Angle PSI THR 64 309.00 329.00 15 10.59 37.73 +++++++ ++ *+++++ Angle PHI ASN 65 287.00 307.00 6 5.22 23.85 + + + +* + Angle PSI ASN 65 309.00 335.00 10 13.89 74.82 ++ +*+ + + ++ + Angle PHI LEU 66 285.00 305.00 10 11.78 59.69 +++++* + ++ + Angle PSI LEU 66 307.00 327.00 11 8.74 29.75 +++ + + ++++ *+ Angle PHI LYS+ 67 285.00 305.00 9 8.63 37.58 ++ + + + *+ + + Angle PHI THR 68 284.00 304.00 9 5.42 18.48 ++ +* + ++ + + Angle PSI THR 68 309.00 329.00 12 7.55 20.15 + +++++*+++++ Angle PHI HIS 69 285.00 305.00 18 17.60 37.40 ++++++++++++ +++ *++ Angle PSI HIS 69 311.00 331.00 8 7.72 41.57 + + + + *+ + + Angle PHI PHE 70 266.00 302.00 6 3.88 14.88 + + * + + + Angle PSI PHE 70 329.00 5.00 11 10.55 34.54 + + + ++ +* + ++ + Angle PHI LYS+ 73 291.00 311.00 10 6.05 17.07 +++*+ ++ ++ + Angle PSI LYS+ 73 314.00 334.00 14 8.56 24.39 + ++ +++++ + ++*+ + Angle PHI ASP- 74 285.00 305.00 13 10.30 25.26 ++ ++ +* +++ + +++ Angle PSI ASP- 74 308.00 328.00 16 9.93 28.90 +++ *+++++ +++++++ Angle PSI HIS 75 304.00 324.00 9 6.21 21.60 ++ + + ++ + +* Angle PHI LYS+ 76 285.00 305.00 10 5.84 42.12 +++ +*+ +++ + Angle PSI LYS+ 76 310.00 330.00 13 10.18 26.65 + + +++*+ ++ + +++ Angle PHI LYS+ 77 285.00 305.00 13 9.27 31.23 ++ + * ++++ +++++ Angle PSI LYS+ 77 308.00 328.00 15 11.52 39.99 ++++++++* + + ++++ Angle PHI ARG+ 78 287.00 307.00 8 4.76 21.46 * + ++ + ++ + Angle PSI ARG+ 78 312.00 332.00 15 11.56 28.61 + +++ +++ *+ ++ ++++ Angle PHI LEU 79 285.00 305.00 13 10.09 25.87 + + *+++ ++ + + +++ Angle PSI LEU 79 310.00 330.00 13 8.27 21.71 ++ ++ + * +++ ++++ Angle PHI LYS+ 80 286.00 306.00 10 5.99 19.39 ++ + *+++ + ++ Angle PHI GLN 81 282.00 302.00 13 7.71 20.03 + ++ ++ ++++*+++ Angle PSI GLN 81 312.00 338.00 9 4.47 15.65 *++++ + ++ + 8 violated distance constraints. 49 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.74 +/- 0.69 A (3.26..6.79 A) Average heavy atom RMSD to mean : 5.45 +/- 0.66 A (4.09..7.37 A)