Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 118.47 9 115.0 1.91 76 50.7 0.60 31 357.9 21.63 2 118.68 8 114.6 2.22 90 53.4 0.82 27 331.4 19.64 3 124.06 7 119.6 2.62 79 54.5 0.58 26 343.7 32.24 4 129.20 9 118.9 2.21 90 54.5 0.63 25 408.6 33.11 5 133.43 6 119.9 2.49 96 54.9 0.67 33 435.8 34.78 6 133.77 8 118.6 2.55 96 58.7 0.80 28 455.5 41.01 7 136.72 9 126.4 1.82 113 62.6 0.83 30 377.5 23.25 8 139.46 7 126.8 2.06 114 64.1 0.71 38 486.3 28.92 9 140.13 6 128.1 3.14 103 61.5 0.73 33 444.7 26.76 10 140.20 6 130.0 1.97 108 63.2 0.76 25 403.1 42.65 11 141.11 7 128.7 2.28 94 57.4 0.71 38 494.7 39.93 12 141.28 6 128.6 2.23 83 53.6 0.78 34 448.7 35.39 13 141.46 5 130.3 1.94 109 63.2 0.73 31 423.8 26.32 14 142.13 7 136.3 1.95 93 57.8 0.89 25 401.6 37.55 15 144.22 6 133.7 1.89 90 55.9 0.78 29 504.3 50.57 16 145.75 9 134.9 2.03 104 60.3 0.67 29 472.2 29.92 17 145.91 10 131.5 2.43 93 55.5 0.81 24 365.8 27.04 18 146.01 8 133.7 2.39 105 63.3 0.74 26 323.9 22.24 19 146.40 5 127.0 2.29 104 62.6 0.72 29 482.4 54.36 20 146.81 10 125.5 2.81 112 64.5 0.90 20 308.4 29.23 Ave 137.76 7 126.4 2.26 98 58.6 0.74 29 413.5 32.83 +/- 8.66 2 6.4 0.33 11 4.2 0.09 4 59.4 9.16 Min 118.47 5 114.6 1.82 76 50.7 0.58 20 308.4 19.64 Max 146.81 10 136.3 3.14 114 64.5 0.90 38 504.3 54.36 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 14 1.75 3.14 +++++ +* ++ +++ ++ # peak 203 # SUP 2.54 HN GLU- 90 - HA ARG+ 94 # SUP 1.43 Upper HA PHE 70 - QE PHE 70 3.27 9 1.55 1.86 +* ++++ + + + # peak 1512 # SUP 4.86 Upper HA PHE 70 - HZ PHE 70 4.69 20 1.74 1.92 +++++++++++++++++++* # peak 1516 # SUP 3.76 Upper HB THR 64 - HN PHE 70 3.48 16 1.63 1.91 *++++++++++ + + ++ + # 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 1.25 1.87 * + ++ + + # 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 14 1.53 1.65 +*++ ++++++ + ++ + # 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 HD2 ARG+ 58 - HG LEU 79 3.24 8 1.11 2.55 + + *+ +++ + # 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 10 8.54 50.57 +++ + ++* ++ + Angle PHI HIS 51 235.00 277.00 9 4.23 13.72 + + +++ ++ + * Angle PSI HIS 51 112.00 150.00 16 13.47 32.38 + ++++++++++++* ++ Angle PSI ARG+ 52 129.00 163.00 9 9.85 44.18 + ++ ++ + * + + Angle PHI CYS 53 265.00 307.00 7 5.93 23.25 + + * + + ++ Angle PSI CYS 53 118.00 150.00 10 6.66 26.14 + ++ ++++ + * + Angle PHI LEU 54 289.00 309.00 8 5.44 22.00 + ++ *++ + + Angle PSI ALA 55 318.00 342.00 7 4.16 12.74 + + + +* + + Angle PSI ARG+ 58 142.00 170.00 11 10.17 37.55 ++ + +++ +* ++ + Angle PHI TYR 59 206.00 254.00 9 6.66 29.92 + + +++ ++ *+ Angle PHI PHE 60 220.00 256.00 10 6.28 22.98 + + +++*++ ++ Angle PSI PHE 60 142.00 176.00 14 9.80 21.36 +++ + +*++ ++ ++++ Angle PHI THR 64 280.00 300.00 15 8.58 15.52 ++++++ ++ + ++*++ + Angle PSI THR 64 309.00 329.00 8 4.20 14.12 ++ + +* ++ + Angle PHI ASN 65 287.00 307.00 13 7.20 22.33 ++++++ ++++* ++ Angle PSI ASN 65 309.00 335.00 6 3.62 14.64 ++ ++ + * Angle PHI LEU 66 285.00 305.00 14 7.25 25.89 +++ + +*+++ ++ +++ Angle PSI LEU 66 307.00 327.00 8 4.45 16.12 + + + +* + ++ Angle PHI LYS+ 67 285.00 305.00 14 9.41 21.63 *++++++++ ++ + ++ Angle PHI THR 68 284.00 304.00 7 4.48 15.70 ++ ++ + + * Angle PSI THR 68 309.00 329.00 10 5.99 15.94 *++ +++++++ Angle PHI HIS 69 285.00 305.00 14 9.86 25.03 +++ +++ + ++ *++++ Angle PHI PHE 70 266.00 302.00 14 10.00 21.99 ++++ ++++ ++ + *+ + Angle PSI PHE 70 329.00 5.00 10 4.98 17.62 + + *+ ++++ + + Angle PHI LYS+ 73 291.00 311.00 8 6.81 36.64 + * + ++ ++ + Angle PSI LYS+ 73 314.00 334.00 6 2.97 11.00 + +*+ ++ Angle PHI ASP- 74 285.00 305.00 6 4.58 14.95 * ++ ++ + Angle PSI ASP- 74 308.00 328.00 7 2.83 13.05 + + +++ *+ Angle PHI HIS 75 286.00 306.00 11 5.57 18.22 ++++* ++ +++ + Angle PSI HIS 75 304.00 324.00 6 4.68 23.51 + *+++ + Angle PHI LYS+ 76 285.00 305.00 6 3.83 14.23 + + +++ * Angle PSI LYS+ 76 310.00 330.00 12 7.67 16.74 + ++++ + +*++++ Angle PHI LYS+ 77 285.00 305.00 9 5.42 21.64 + + ++++ *++ Angle PSI LYS+ 77 308.00 328.00 9 6.82 28.96 +* ++ + +++ + Angle PSI ARG+ 78 312.00 332.00 14 13.07 54.36 ++ + ++++ + + ++++* Angle PHI LEU 79 285.00 305.00 10 7.05 20.21 + +++ ++ *++ + Angle PSI LEU 79 310.00 330.00 11 11.18 36.29 + +++ +*++ + ++ Angle PHI LYS+ 80 286.00 306.00 10 8.78 42.65 + + *++++ +++ Angle PSI LYS+ 80 311.00 331.00 14 12.15 38.94 +++*+ +++++ ++++ Angle PHI GLN 81 282.00 302.00 12 10.39 40.95 +++++ +++++ +* Angle PSI GLN 81 312.00 338.00 13 10.36 33.11 + *+++ +++++ +++ Angle PHI LEU 82 271.00 301.00 15 12.02 25.44 ++++ ++ + *++ + ++++ Angle PSI GLN 89 305.00 355.00 13 8.91 24.04 ++++ ++++ +*+++ Angle PHI GLU- 90 283.00 303.00 11 8.69 27.04 + + ++ + + +*+++ Angle PSI GLU- 90 311.00 331.00 14 9.47 21.81 +++++ * ++++ + +++ Angle PHI GLU- 91 273.00 305.00 12 6.76 16.32 + ++++++* ++++ Angle PHI GLU- 93 284.00 304.00 12 5.58 12.35 + ++++ + +*+++ + Angle PSI GLU- 93 312.00 332.00 12 9.26 25.32 +++ ++++ * + ++ + Angle PHI ARG+ 94 287.00 307.00 10 7.77 19.13 + + + ++ * + ++ + Angle PSI ARG+ 94 309.00 333.00 7 5.80 22.74 + + + * ++ + Angle PHI ALA 95 276.00 304.00 7 6.01 35.39 + ++* ++ + Angle PHI TYR 101 236.00 284.00 6 4.17 13.90 *+ + + + + Angle PSI TYR 101 108.00 144.00 7 5.67 22.24 + + ++ +* + 7 violated distance constraints. 53 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.38 +/- 1.29 A (1.90..5.79 A) Average heavy atom RMSD to mean : 3.98 +/- 1.31 A (2.68..6.65 A)