Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 123.05 6 127.3 2.36 88 56.3 0.63 28 383.1 28.57 2 123.78 6 123.8 2.19 98 55.9 0.59 28 359.2 23.08 3 130.37 7 132.9 2.22 88 51.2 0.58 30 386.8 31.35 4 130.95 6 120.9 1.87 109 63.1 0.65 29 422.1 32.32 5 131.21 4 126.3 1.88 98 59.0 0.67 27 392.7 28.02 6 135.05 5 130.1 1.83 93 57.9 0.78 28 381.3 28.98 7 138.89 7 124.2 1.92 99 58.7 0.85 34 432.5 26.72 8 141.20 7 123.3 1.85 133 70.6 0.80 31 390.2 27.04 9 142.86 4 132.5 2.09 119 68.1 0.76 29 389.8 24.27 10 142.90 8 128.2 2.10 114 64.5 0.82 28 394.1 27.12 11 143.01 9 126.4 2.57 107 63.2 0.79 32 409.8 27.99 12 143.65 7 130.1 2.14 103 60.1 0.77 29 371.9 25.38 13 145.31 10 129.6 2.26 109 62.2 0.73 33 407.8 28.32 14 145.44 8 129.0 2.04 118 66.7 0.67 29 355.5 28.43 15 145.59 10 127.9 2.05 121 68.7 0.83 30 453.5 22.91 16 149.02 9 130.2 2.16 112 65.8 0.78 30 420.2 40.07 17 149.35 10 131.8 1.90 107 63.7 0.82 33 423.6 29.72 18 151.24 11 127.2 2.09 92 51.5 0.61 30 529.8 58.30 19 151.60 6 138.5 2.21 132 70.5 0.85 33 405.9 23.82 20 153.77 11 133.2 1.77 121 70.8 0.80 29 379.2 39.48 Ave 140.91 8 128.7 2.07 108 62.4 0.74 30 404.4 30.09 +/- 8.83 2 4.0 0.20 13 5.9 0.09 2 37.4 7.85 Min 123.05 4 120.9 1.77 88 51.2 0.58 27 355.5 22.91 Max 153.77 11 138.5 2.57 133 70.8 0.85 34 529.8 58.30 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 1.31 1.73 * + + ++ +++ # peak 203 # SUP 2.54 HN GLU- 90 - HA ARG+ 94 # SUP 1.43 Upper HA PHE 70 - QE PHE 70 3.26 9 1.46 1.79 +* + + ++ + + + # peak 1512 # SUP 4.86 Upper HA PHE 70 - HZ PHE 70 4.68 16 1.67 1.93 *+++ +++ +++++ ++++ # peak 1516 # SUP 3.76 Upper HB THR 64 - HN PHE 70 3.47 19 1.71 1.97 ++++++ +++++*+++++++ # peak 2036 # SUP 2.92 HB THR 64 - HN GLN 81 # SUP 0.88 HB THR 68 - HN PHE 70 # SUP 1.76 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 1.61 Upper QD TYR 59 - HA ARG+ 78 4.06 6 1.03 2.09 + + + ++ * # peak 95 # SUP 1.35 QD TYR 59 - HA ASP- 62 # SUP 1.22 QD TYR 59 - HA LYS+ 80 # SUP 0.39 QD TYR 59 - HA HIS 75 # SUP 0.10 HA LEU 54 - QD TYR 59 # SUP 0.24 HA ALA 55 - QD TYR 59 # SUP 0.27 QD TYR 59 - HB THR 64 # SUP 0.10 Upper HB2 PHE 60 - HZ PHE 60 4.11 16 1.38 1.65 +++ +++++++++++*+ # peak 188 # SUP 3.63 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 HN ARG+ 52 - HB2 TYR 87 3.35 7 1.31 2.14 ++ +* + ++ # peak 2180 # SUP 2.15 HN ARG+ 52 - HB3 TYR 87 # SUP 0.87 HB2 PHE 41 - HN ARG+ 52 # SUP 0.88 HB3 PHE 41 - HN ARG+ 52 # SUP 0.47 HN ARG+ 52 - HE3 LYS+ 73 # SUP 0.32 HB THR 64 - HA ALA 96 # SUP 1.64 HA ALA 39 - HB THR 64 # SUP 1.36 HB THR 68 - HA ALA 96 # SUP 1.99 HA GLU- 40 - HB THR 64 # SUP 1.11 HA ALA 39 - HB THR 68 # SUP 0.59 HB THR 64 - HA LEU 82 # SUP 0.73 Angle PSI PRO 46 122.00 150.00 7 4.37 21.11 + + * + + ++ Angle PHI HIS 51 235.00 277.00 8 4.50 19.54 *++ ++ ++ + Angle PSI HIS 51 112.00 150.00 14 9.37 24.27 + +++ ++*++ +++++ Angle PHI ARG+ 52 206.00 254.00 12 9.63 40.07 ++++ ++ ++ *+++ Angle PSI ARG+ 52 129.00 163.00 7 5.02 22.33 + ++ + + *+ Angle PHI CYS 53 265.00 307.00 9 7.78 27.99 + + ++ * ++++ Angle PSI CYS 53 118.00 150.00 9 6.57 25.02 ++++ +* +++ Angle PHI LEU 54 289.00 309.00 8 5.93 23.77 ++ +* +++ + Angle PHI ARG+ 58 210.00 254.00 6 4.02 17.95 + + + + +* Angle PHI TYR 59 206.00 254.00 15 14.81 31.35 ++*+ +++ ++++ ++++ Angle PSI TYR 59 122.00 168.00 8 3.37 11.53 ++ +++ *+ + Angle PSI PHE 60 142.00 176.00 10 7.34 19.31 ++ + + +++++ * Angle PHI THR 64 280.00 300.00 16 8.33 27.12 ++++ +++*++++ ++++ Angle PSI THR 64 309.00 329.00 11 6.32 14.96 +++ + + ++ +* ++ Angle PHI ASN 65 287.00 307.00 16 7.58 17.30 +++ ++ ++++++++++* Angle PSI ASN 65 309.00 335.00 7 4.99 18.14 + + * + + + + Angle PHI LEU 66 285.00 305.00 15 11.38 24.16 ++++*+ + +++ +++ ++ Angle PHI LYS+ 67 285.00 305.00 9 4.84 15.91 + + + + * +++ + Angle PSI THR 68 309.00 329.00 16 9.93 17.75 +++*++ ++ +++ +++++ Angle PHI HIS 69 285.00 305.00 13 8.55 17.79 ++* ++ +++++ + ++ Angle PSI HIS 69 311.00 331.00 6 4.01 17.89 + *++ + + Angle PHI PHE 70 266.00 302.00 11 7.90 20.77 +*++ + + ++ + ++ Angle PSI PHE 70 329.00 5.00 12 9.22 19.85 ++++ *+ +++++ + Angle PHI LYS+ 73 291.00 311.00 12 5.59 9.81 ++ +++++ * + +++ Angle PHI ASP- 74 285.00 305.00 15 7.48 15.20 +++ +*+ ++ ++++++ + Angle PSI ASP- 74 308.00 328.00 10 4.47 13.79 +++ ++ ++*++ Angle PHI HIS 75 286.00 306.00 14 8.73 18.80 ++ ++* ++ +++ ++++ Angle PSI HIS 75 304.00 324.00 7 4.50 23.08 *+ ++ ++ + Angle PHI LYS+ 76 285.00 305.00 9 5.17 15.52 ++++ + +++* Angle PSI LYS+ 76 310.00 330.00 11 6.37 16.31 + ++ ++*++ + + + Angle PHI LYS+ 77 285.00 305.00 6 4.88 28.43 + + + + * + Angle PSI LYS+ 77 308.00 328.00 10 7.05 22.25 + + +++*++ ++ Angle PHI ARG+ 78 287.00 307.00 12 9.63 25.20 + +++*+ ++++ ++ Angle PSI ARG+ 78 312.00 332.00 13 9.40 39.48 +++ + ++++ +++ +* Angle PSI LEU 79 310.00 330.00 15 15.09 58.30 +++++ +++ ++++ *++ Angle PHI LYS+ 80 286.00 306.00 14 10.92 37.69 + ++ ++ ++++ +++ *+ Angle PSI LYS+ 80 311.00 331.00 9 7.06 48.54 ++ + ++ + +*+ Angle PHI GLN 81 282.00 302.00 11 8.33 45.07 + +++ + +++++* Angle PSI GLN 81 312.00 338.00 14 9.46 36.29 ++++ +++ ++++ +*+ Angle PHI LEU 82 271.00 301.00 10 6.48 28.40 + ++ +++ ++* + Angle PSI GLN 89 305.00 355.00 11 5.35 18.75 + ++ + +++ +++* Angle PHI GLU- 90 283.00 303.00 11 6.16 15.80 ++ ++ +*+ +++ + Angle PSI GLU- 90 311.00 331.00 14 10.08 31.56 +*+ +++ ++++ ++++ Angle PHI GLU- 91 273.00 305.00 10 7.57 32.32 *++++ ++ + ++ Angle PHI GLU- 93 284.00 304.00 9 4.80 8.20 + +++ + + * ++ Angle PSI GLU- 93 312.00 332.00 18 14.57 25.56 *+ +++++ +++++++++++ Angle PHI ARG+ 94 287.00 307.00 18 12.64 22.37 ++++++++ ++*++++ +++ Angle PSI ARG+ 94 309.00 333.00 6 3.03 11.07 + + * + ++ Angle PHI ALA 95 276.00 304.00 8 4.63 11.99 ++ ++ + * + + 7 violated distance constraints. 49 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.53 +/- 0.30 A (2.84..4.08 A) Average heavy atom RMSD to mean : 4.25 +/- 0.31 A (3.67..4.85 A)