Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 127.42 5 125.2 1.78 94 52.9 0.74 28 385.8 36.37 2 130.87 8 123.2 2.09 82 50.4 0.65 34 382.0 18.43 3 131.65 7 127.3 2.71 100 61.2 0.71 27 337.1 19.48 4 131.72 8 128.0 1.88 91 55.1 0.70 31 390.6 32.23 5 132.24 5 126.4 2.10 113 63.4 0.65 27 365.2 28.48 6 139.12 9 130.0 2.10 93 56.4 0.68 30 459.3 40.07 7 139.14 9 122.2 2.57 94 60.3 0.61 32 429.8 24.74 8 139.25 9 122.3 2.39 87 57.1 0.87 31 412.4 39.31 9 141.68 7 132.4 1.81 101 60.6 0.63 29 467.5 43.85 10 143.62 8 133.6 1.94 108 59.9 0.73 29 380.8 21.94 11 146.02 9 130.8 3.39 88 53.8 0.59 21 276.4 21.77 12 146.85 8 129.4 2.52 94 56.5 0.67 34 536.7 42.09 13 147.13 10 137.6 1.74 115 64.0 0.63 33 414.2 35.92 14 148.77 9 136.8 2.17 107 61.2 0.73 29 350.5 20.48 15 150.01 6 132.5 1.68 123 68.4 0.80 38 574.0 39.01 16 150.33 10 130.9 2.37 98 59.5 1.06 27 387.7 27.53 17 151.19 9 129.9 2.76 110 64.8 0.78 29 366.8 23.46 18 151.53 5 137.4 1.93 120 71.0 0.61 32 481.0 35.74 19 153.02 9 136.8 2.36 114 66.9 0.73 25 335.2 27.78 20 153.21 8 130.1 2.70 118 64.5 0.77 25 416.8 37.23 Ave 142.74 8 130.1 2.25 103 60.4 0.72 30 407.5 30.80 +/- 8.15 2 4.7 0.42 12 5.2 0.10 4 68.3 8.10 Min 127.42 5 122.2 1.68 82 50.4 0.59 21 276.4 18.43 Max 153.21 10 137.6 3.39 123 71.0 1.06 38 574.0 43.85 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 GLU- 90 - HA ALA 92 3.08 8 1.49 3.39 + ++ * ++ ++ # peak 203 # SUP 2.54 HN GLU- 90 - HA ARG+ 94 # SUP 1.43 Upper HA PHE 70 - QE PHE 70 3.27 7 1.51 1.90 + + ++ +*+ # peak 1512 # SUP 4.86 Upper HA PHE 70 - HZ PHE 70 4.69 19 1.72 1.93 ++++++++++++++ ++*++ # peak 1516 # SUP 3.76 Upper HB THR 64 - HN PHE 70 3.48 18 1.61 1.75 +++++++*+++++ +++++ # peak 2036 # SUP 2.85 HB THR 64 - HN GLN 81 # SUP 0.88 HB THR 68 - HN PHE 70 # SUP 1.75 HB THR 68 - HN GLN 81 # SUP 0.57 HN GLY 49 - HB THR 64 # SUP 0.58 HN GLY 49 - HB THR 68 # SUP 1.60 Upper QD TYR 59 - HA ARG+ 78 4.08 6 1.29 2.52 + ++ +* + # peak 95 # SUP 1.19 QD TYR 59 - HA ASP- 62 # SUP 1.20 QD TYR 59 - HA LYS+ 80 # SUP 0.35 QD TYR 59 - HA HIS 75 # SUP 0.10 HA LEU 54 - QD TYR 59 # SUP 0.16 QD TYR 59 - HB THR 64 # SUP 0.10 Upper HB2 PHE 60 - HZ PHE 60 4.12 16 1.49 1.62 +++++*+ ++ +++ ++++ # peak 188 # SUP 3.62 HB3 TYR 59 - HZ PHE 60 # SUP 3.88 HB3 ASP- 44 - HZ PHE 60 # SUP 0.09 HZ PHE 41 - HB3 TYR 59 # SUP 0.10 Upper HG LEU 45 - HG LEU 50 2.68 6 0.78 2.09 * + ++ + + # peak 44 # SUP 3.43 HG LEU 50 - HB3 ARG+ 58 # SUP 3.51 HG LEU 50 - HG13 ILE 61 # SUP 1.96 HG LEU 50 - HG3 ARG+ 58 # SUP 1.29 HE1 HIS 69 - HG2 LYS+ 77 # SUP 0.77 HE1 HIS 69 - HB2 LEU 79 # SUP 2.60 HE1 HIS 69 - HG2 ARG+ 78 # SUP 1.81 HB3 ARG+ 52 - HE1 HIS 69 # SUP 0.29 Upper HD2 ARG+ 58 - HG LEU 79 3.24 6 0.89 2.70 + + + + + * # peak 2180 # SUP 1.73 HB2 TYR 59 - HG LEU 79 # SUP 2.51 HB3 ASP- 62 - HG LEU 79 # SUP 0.31 HB THR 64 - HA ALA 96 # SUP 1.65 HA ALA 39 - HB THR 64 # SUP 1.38 HB THR 68 - HA ALA 96 # SUP 1.99 HA GLU- 40 - HB THR 64 # SUP 1.12 HA ALA 39 - HB THR 68 # SUP 0.59 HB THR 64 - HA LEU 82 # SUP 0.74 Angle PSI PRO 46 122.00 150.00 7 6.26 35.74 + ++ + ++* Angle PHI HIS 51 235.00 277.00 12 7.83 29.17 ++ ++*+ + + + +++ Angle PSI HIS 51 112.00 150.00 12 10.10 36.37 * + + + +++ +++++ Angle PSI ARG+ 52 129.00 163.00 9 9.41 40.07 ++ * + ++ ++ + Angle PHI CYS 53 265.00 307.00 10 6.66 21.94 + ++++ * + ++ + Angle PSI CYS 53 118.00 150.00 12 8.96 29.24 ++ * + ++++ ++ ++ Angle PHI LEU 54 289.00 309.00 8 6.70 22.37 ++ ++*+ ++ Angle PSI LEU 54 313.00 343.00 8 4.04 16.64 *++ + + + + + Angle PHI ALA 55 283.00 303.00 9 4.45 15.67 * + + ++ + ++ + Angle PHI ARG+ 58 210.00 254.00 6 6.08 21.77 + *+ + + + Angle PSI ARG+ 58 142.00 170.00 6 4.11 27.78 + +++ + * Angle PHI TYR 59 206.00 254.00 12 7.12 15.50 +++++ * +++ ++ + Angle PSI TYR 59 122.00 168.00 7 3.71 15.86 ++* + + + + Angle PHI PHE 60 220.00 256.00 10 6.26 30.72 +++ * + ++ ++ + Angle PSI PHE 60 142.00 176.00 10 5.30 17.18 * + + ++ ++++ + Angle PHI THR 64 280.00 300.00 15 9.04 19.63 +++++++ + * ++ ++++ Angle PSI THR 64 309.00 329.00 11 5.99 26.21 + + + ++*+ + + ++ Angle PHI ASN 65 287.00 307.00 15 7.05 19.45 ++++++++*+ + ++ ++ Angle PSI ASN 65 309.00 335.00 9 5.64 16.01 + + + + +* + + + Angle PHI LEU 66 285.00 305.00 13 7.36 16.77 + + ++++++ + * +++ Angle PSI LEU 66 307.00 327.00 6 3.52 16.17 * ++ + + + Angle PHI LYS+ 67 285.00 305.00 12 7.01 19.91 +++ + ++ + +*+++ Angle PHI THR 68 284.00 304.00 6 3.84 16.09 + ++ + *+ Angle PSI THR 68 309.00 329.00 11 5.58 12.73 ++ + *+++ + + ++ Angle PHI HIS 69 285.00 305.00 16 10.45 22.12 ++++++* ++++++++ + Angle PSI HIS 69 311.00 331.00 6 4.11 14.28 + * + + + + Angle PHI PHE 70 266.00 302.00 15 10.39 22.94 +++++ + ++ ++++ +* + Angle PSI PHE 70 329.00 5.00 7 3.62 11.69 + + + + + *+ Angle PHI LYS+ 73 291.00 311.00 8 3.97 12.06 +*+++ + + + Angle PHI HIS 75 286.00 306.00 9 7.64 19.38 + + + *++++ + Angle PSI HIS 75 304.00 324.00 7 6.05 23.36 + ++ + ++ * Angle PHI LYS+ 76 285.00 305.00 10 6.19 18.98 +++ * ++ +++ + Angle PSI LYS+ 76 310.00 330.00 10 4.82 14.64 +*++ ++++ + + Angle PHI LYS+ 77 285.00 305.00 12 7.63 19.48 + +*++ +++ ++++ Angle PSI LYS+ 77 308.00 328.00 11 4.74 13.40 + + ++ + +*++ ++ Angle PHI ARG+ 78 287.00 307.00 6 6.08 25.85 +++ + +* Angle PSI ARG+ 78 312.00 332.00 9 9.42 43.84 +++ + *+ + + + Angle PHI LEU 79 285.00 305.00 12 10.31 42.09 + + + +++* +++ ++ Angle PSI LEU 79 310.00 330.00 7 3.97 15.88 + +++ * + + Angle PHI LYS+ 80 286.00 306.00 10 6.75 25.50 ++ + + +*+ ++ + Angle PSI LYS+ 80 311.00 331.00 14 15.91 39.31 + + +*+++++++ +++ Angle PHI GLN 81 282.00 302.00 16 14.86 40.49 ++ + ++++*++++++++ Angle PSI GLN 81 312.00 338.00 11 6.80 23.74 + + *++ ++ +++ + Angle PHI LEU 82 271.00 301.00 14 9.47 28.47 ++ * ++ +++++++++ Angle PSI GLN 89 305.00 355.00 12 8.37 28.42 + ++++ +++ ++ *+ Angle PHI GLU- 90 283.00 303.00 13 8.52 18.43 +*++ +++ + + ++++ Angle PSI GLU- 90 311.00 331.00 13 9.95 35.92 +++++ +++ * + +++ Angle PHI GLU- 91 273.00 305.00 10 8.04 37.23 + ++ ++ + ++ + * Angle PHI GLU- 93 284.00 304.00 7 3.71 12.44 +++ + * + + Angle PSI GLU- 93 312.00 332.00 15 11.13 24.74 ++ +++* ++ ++++++ + Angle PHI ARG+ 94 287.00 307.00 18 10.18 28.48 ++ +*++++++++++++++ Angle PSI ARG+ 94 309.00 333.00 7 5.34 33.89 + + + + + + * Angle PHI ALA 95 276.00 304.00 8 5.16 20.87 + + + ++ + + * Angle PHI TYR 101 236.00 284.00 6 4.15 13.12 + +++ + * Angle PSI TYR 101 108.00 144.00 7 5.46 22.54 ++ +* ++ + 8 violated distance constraints. 55 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.53 +/- 1.35 A (2.09..6.09 A) Average heavy atom RMSD to mean : 4.21 +/- 1.38 A (2.70..7.02 A)