Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 131.90 6 101.4 1.75 86 49.8 0.90 30 547.8 58.04 2 135.92 8 104.9 2.00 88 52.8 1.11 31 512.4 70.16 3 139.06 4 100.2 2.18 86 49.3 0.75 32 660.8 84.85 4 139.15 8 103.8 2.16 81 48.6 0.80 28 472.4 78.74 5 142.68 7 104.5 2.31 85 48.7 1.01 30 546.4 64.19 6 143.64 3 110.8 1.68 106 60.7 0.93 30 579.4 57.37 7 144.99 11 106.4 2.48 80 45.1 0.74 32 556.6 36.99 8 145.11 13 106.2 2.79 92 50.7 0.71 28 464.2 41.79 9 145.11 10 110.0 2.37 105 54.4 0.83 25 420.8 45.86 10 146.75 9 104.2 2.61 98 55.4 0.70 28 520.5 72.66 11 147.06 7 104.2 2.49 87 50.8 0.63 29 599.4 77.38 12 147.18 6 100.4 2.45 97 52.1 1.10 32 649.9 60.03 13 147.37 10 111.4 2.24 105 58.3 0.90 26 408.9 45.78 14 148.09 12 103.9 2.06 115 63.9 0.76 35 556.7 49.35 15 149.64 8 117.3 2.29 85 47.0 0.64 33 622.3 62.69 16 150.29 10 118.6 2.55 105 56.1 0.73 35 465.9 43.13 17 152.74 8 110.8 2.49 93 53.4 1.08 32 537.8 68.45 18 154.95 8 119.1 2.93 113 62.1 0.66 32 571.7 38.05 19 155.19 11 109.3 2.42 92 57.5 0.76 29 527.6 63.42 20 155.82 9 107.8 2.17 99 53.7 0.67 28 596.8 55.41 Ave 146.13 8 107.8 2.32 95 53.5 0.82 30 540.9 58.72 +/- 6.17 2 5.5 0.30 10 5.0 0.15 3 67.8 13.76 Min 131.90 3 100.2 1.68 80 45.1 0.63 25 408.9 36.99 Max 155.82 13 119.1 2.93 115 63.9 1.11 35 660.8 84.85 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 9 1.36 1.83 + + *+ + +++ + # 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 10 1.47 2.55 + +++ + ++ * + + # peak 455 # SUP 6.61 Upper HN ALA 57 - HB2 PHE 60 4.64 6 1.23 2.37 + + * + + + # peak 480 # SUP 3.68 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN LEU 66 - HA LYS+ 67 3.65 8 1.30 1.67 +++ * + +++ # 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 TYR 59 - HB2 PHE 60 4.28 6 0.98 2.24 + + * + ++ # peak 821 # SUP 8.95 HB3 HIS 51 - HN TYR 59 # SUP 0.15 Upper HN HIS 69 - HZ PHE 70 4.43 7 1.47 2.48 + + * ++ ++ # peak 1234 # SUP 3.85 Upper HA PHE 70 - HZ PHE 70 4.79 6 1.36 1.84 + + *+ ++ # peak 1516 # SUP 3.44 Upper HA TYR 59 - HG13 ILE 61 4.90 10 1.28 1.96 ++ ++ + + +*+ + # peak 1588 # SUP 4.75 Upper HB2 ARG+ 52 - HA PHE 60 3.49 8 1.22 2.79 *+ + ++ ++ + # 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 15 12.14 39.38 ++ ++ ++++++*++++ Angle PSI PHE 41 114.00 136.00 12 9.22 28.22 ++*++ +++++ + + Angle PHI ASP- 42 231.00 279.00 11 9.27 33.45 ++ + *++ + ++++ Angle PSI PRO 46 122.00 150.00 11 6.50 17.04 + + ++ *++++ + + Angle PHI HIS 51 235.00 277.00 10 6.99 27.84 ++++ +*++ + + Angle PSI HIS 51 112.00 150.00 13 13.48 60.90 +*+++++ ++ +++ + Angle PHI ARG+ 52 206.00 254.00 14 13.17 35.36 *+ +++ +++ + +++ ++ Angle PSI ARG+ 52 129.00 163.00 17 23.23 60.03 ++++ ++ ++*++++++++ Angle PHI CYS 53 265.00 307.00 11 15.32 64.19 + ++* +++ + + + + Angle PSI CYS 53 118.00 150.00 8 6.81 55.41 + + + +++ + * Angle PHI LEU 54 289.00 309.00 11 6.89 27.37 +++ + + +++++* Angle PSI LEU 54 313.00 343.00 6 2.96 15.97 + + * + + + Angle PHI ALA 55 283.00 303.00 11 10.04 33.89 +++ ++ +++ + * + Angle PSI ALA 55 318.00 342.00 8 5.28 17.21 + + + * + +++ Angle PHI ARG+ 58 210.00 254.00 8 4.96 18.01 + +* + +++ + Angle PSI ARG+ 58 142.00 170.00 13 16.69 53.28 ++ ++++++ ++ ++ * Angle PHI TYR 59 206.00 254.00 18 20.91 48.58 +++++++++++++++ + +* Angle PSI TYR 59 122.00 168.00 16 18.44 41.00 *+++ ++ ++++ ++++ ++ Angle PHI PHE 60 220.00 256.00 9 6.12 21.70 + ++ +*+ ++ + Angle PSI PHE 60 142.00 176.00 19 51.47 84.85 ++*++++++++++++ ++++ Angle PHI THR 64 280.00 300.00 10 6.96 25.93 + ++++ + ++ + * Angle PSI THR 64 309.00 329.00 10 7.98 22.05 + + + ++++ *++ Angle PHI ASN 65 287.00 307.00 7 4.96 15.15 ++ + + + +* Angle PSI ASN 65 309.00 335.00 11 15.26 77.38 ++ ++ *++ ++++ Angle PHI LEU 66 285.00 305.00 16 17.02 58.01 +++ +++++* +++++++ Angle PSI LEU 66 307.00 327.00 9 6.71 17.38 ++++ ++ + + * Angle PHI LYS+ 67 285.00 305.00 14 12.24 66.41 + + +++ +* ++ +++++ Angle PHI THR 68 284.00 304.00 9 7.65 36.99 + * + + + ++++ Angle PSI THR 68 309.00 329.00 16 9.35 18.77 ++++++++ +* ++ ++++ Angle PHI HIS 69 285.00 305.00 17 16.82 36.73 +++++++++ +*++ + +++ Angle PSI HIS 69 311.00 331.00 12 8.03 31.42 ++ + + + *++++++ Angle PHI PHE 70 266.00 302.00 6 5.20 25.61 + + ++ +* Angle PSI PHE 70 329.00 5.00 9 6.18 38.44 ++ * + + ++++ Angle PHI LYS+ 73 291.00 311.00 13 7.39 18.76 +++ ++ + ++++++* Angle PSI LYS+ 73 314.00 334.00 9 6.69 18.39 +++*+ ++++ Angle PHI ASP- 74 285.00 305.00 15 13.86 34.23 ++++++ ++ ++ *+++ + Angle PSI ASP- 74 308.00 328.00 13 9.21 22.02 +++ + ++ + +*++++ Angle PHI HIS 75 286.00 306.00 8 5.86 26.36 +* + + + + ++ Angle PSI HIS 75 304.00 324.00 9 4.79 13.38 ++ + +++ *++ Angle PHI LYS+ 76 285.00 305.00 9 4.52 15.47 ++ + + ++*+ + Angle PSI LYS+ 76 310.00 330.00 19 15.57 28.18 ++++++++++*++++++++ Angle PHI LYS+ 77 285.00 305.00 10 6.94 26.45 ++ +* +++ +++ Angle PSI LYS+ 77 308.00 328.00 15 14.93 33.50 ++*+ ++++ ++ +++++ Angle PHI ARG+ 78 287.00 307.00 12 8.49 22.40 ++*+++ ++ + +++ Angle PSI ARG+ 78 312.00 332.00 17 14.07 33.75 ++*++++++++++ ++ + + Angle PHI LEU 79 285.00 305.00 12 8.78 42.75 ++ ++++ ++ * ++ + Angle PSI LEU 79 310.00 330.00 16 9.38 17.42 ++++ ++ ++ +++*+ +++ Angle PHI LYS+ 80 286.00 306.00 11 5.61 24.06 ++*+ + + + +++ + Angle PHI GLN 81 282.00 302.00 11 7.06 32.74 ++++ ++ +* + ++ 9 violated distance constraints. 49 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.39 +/- 0.71 A (3.56..6.48 A) Average heavy atom RMSD to mean : 4.99 +/- 0.79 A (3.95..7.15 A)