Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 160.51 12 124.0 2.84 107 63.0 0.73 36 596.6 44.83 2 165.12 8 136.0 2.52 120 64.5 0.81 35 529.1 38.10 3 165.55 5 135.6 2.14 109 65.3 0.85 42 747.3 43.89 4 166.29 6 143.2 1.87 127 70.8 0.73 31 460.7 35.11 5 167.35 9 133.2 3.27 97 57.8 0.86 42 624.0 48.63 6 168.25 11 132.7 2.24 123 68.2 0.73 38 658.9 53.75 7 170.07 9 137.2 2.46 108 68.2 0.68 33 547.3 35.85 8 173.08 7 136.4 2.20 113 61.9 0.95 37 678.3 46.52 9 173.20 12 133.8 2.03 122 74.1 0.93 35 530.3 44.59 10 173.95 9 134.6 3.42 118 70.6 0.82 36 495.8 45.56 11 174.00 12 139.9 2.67 112 63.5 0.77 39 608.2 46.43 12 174.50 9 135.4 2.40 117 65.4 0.65 37 661.9 47.87 13 174.56 8 134.3 4.33 134 71.3 0.75 28 453.5 41.51 14 177.06 9 137.0 3.58 142 79.3 0.98 36 518.6 42.30 15 178.47 15 142.2 2.21 121 70.2 0.82 33 548.1 33.17 16 179.18 11 139.0 4.63 117 64.2 0.83 30 457.1 30.68 17 179.23 13 138.3 2.33 119 71.2 0.74 40 633.5 65.37 18 179.71 11 136.4 3.05 121 74.3 1.07 31 473.8 29.60 19 182.52 13 142.6 2.38 132 70.4 0.81 42 687.9 41.22 20 183.64 11 141.4 3.19 146 80.2 0.92 38 558.2 41.09 Ave 173.31 10 136.6 2.79 120 68.7 0.82 36 573.5 42.80 +/- 6.16 2 4.2 0.73 12 5.5 0.10 4 84.4 8.01 Min 160.51 5 124.0 1.87 97 57.8 0.65 28 453.5 29.60 Max 183.64 15 143.2 4.63 146 80.2 1.07 42 747.3 65.37 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 HIS 75 - HA LYS+ 77 4.57 8 1.34 2.01 + + + + *++ + # peak 531 # SUP 2.42 HN HIS 75 - HB3 SER 83 # SUP 0.46 HA ILE 61 - HN HIS 75 # SUP 0.21 HA1 GLY 49 - HN HIS 75 # SUP 0.02 Upper HD2 PRO 43 - HB3 LYS+ 73 3.64 11 1.52 1.86 + +++++++ + + * # peak 635 # SUP 0.99 HA LEU 79 - HB2 LYS+ 80 # SUP 5.04 HA PRO 37 - HB3 LYS+ 73 # SUP 0.68 HD3 PRO 37 - HB3 LYS+ 73 # SUP 0.41 HD2 PRO 43 - HB2 LYS+ 80 # SUP 1.04 Upper HA PHE 70 - QE PHE 70 3.26 12 1.53 2.08 + + * ++++ ++++ + # peak 1512 # SUP 5.30 Upper HA PHE 70 - HZ PHE 70 4.69 20 1.72 2.11 ++++++*+++++++++++++ # peak 1516 # SUP 5.01 Upper HB2 ARG+ 58 - HG12 ILE 61 3.72 6 0.92 2.32 + + * ++ + # peak 1520 # SUP 1.02 HB2 ARG+ 58 - HG2 LYS+ 76 # SUP 2.31 Upper HN ARG+ 52 - HG LEU 66 3.74 6 1.23 2.45 + ++ * ++ # peak 1904 # SUP 5.24 HD21 ASN 65 - HG LEU 66 # SUP 4.99 Upper QD TYR 59 - HB2 PHE 60 2.80 15 1.80 2.67 ++++ ++++ *+ ++ +++ # peak 84 # SUP 5.69 HB2 CYS 53 - QD TYR 59 # SUP 2.06 QD TYR 59 - HB3 TYR 101 # SUP 0.31 HB2 ASN 38 - QD TYR 59 # SUP 0.13 QD TYR 59 - HB3 ASP- 74 # SUP 0.09 QD TYR 59 - HB3 ASN 65 # SUP 0.09 Upper HN LEU 66 - QE PHE 70 3.25 6 0.85 2.01 + + * +++ # peak 166 # SUP 5.87 QE PHE 70 - HN ARG+ 71 # SUP 6.73 HN ARG+ 58 - QE PHE 70 # SUP 0.38 Upper HZ PHE 70 - HN LEU 82 3.83 14 2.43 4.63 +++ + ++ ++++* +++ # peak 177 # SUP 1.15 HZ PHE 70 - HN LEU 79 # SUP 2.03 HZ PHE 70 - HN SER 72 # SUP 2.76 HZ PHE 70 - HN SER 83 # SUP 0.16 Angle PHI PHE 41 238.00 286.00 10 7.07 21.03 + + +++ + + + +* Angle PSI PHE 41 114.00 136.00 14 12.93 46.92 ++++++ ++ + + +*+ + Angle PHI ASP- 42 231.00 279.00 11 12.78 38.06 ++* ++++ + + ++ Angle PSI ASP- 42 118.00 152.00 20 28.24 65.37 ++++++++++++++++*+++ Angle PSI PRO 46 122.00 150.00 14 10.42 26.49 ++ ++++* + +++++ + Angle PHI HIS 51 235.00 277.00 9 5.00 22.59 ++ ++ * ++ + + Angle PSI HIS 51 112.00 150.00 10 10.09 35.22 ++* + + +++ ++ Angle PSI ARG+ 52 129.00 163.00 11 10.41 41.22 + + + +++ ++++* Angle PHI CYS 53 265.00 307.00 11 7.39 25.78 + + ++++ ++ +*+ Angle PSI CYS 53 118.00 150.00 11 8.74 36.11 ++ ++ ++ + *+++ Angle PHI LEU 54 289.00 309.00 14 12.69 27.83 ++ + ++++ +*++ +++ Angle PSI LEU 54 313.00 343.00 8 5.59 16.69 + *+ ++ ++ + Angle PHI ALA 55 283.00 303.00 14 19.02 48.63 +++ * + ++ ++ +++++ Angle PSI ALA 55 318.00 342.00 10 7.65 27.82 +++ +++ ++ *+ Angle PHI ARG+ 58 210.00 254.00 18 12.16 26.20 *++++++ ++++++++ +++ Angle PSI ARG+ 58 142.00 170.00 15 13.15 32.48 + +++++ ++*+ +++ ++ Angle PHI TYR 59 206.00 254.00 8 6.93 26.02 + + + ++ *++ Angle PHI PHE 60 220.00 256.00 15 16.52 34.36 +++++* +++++ ++ ++ Angle PSI PHE 60 142.00 176.00 13 11.49 30.64 +++ + +++++ + + + * Angle PHI THR 64 280.00 300.00 10 4.47 12.71 + ++ ++ *+ +++ Angle PSI THR 64 309.00 329.00 8 3.68 11.47 +++ + + ++ * Angle PHI ASN 65 287.00 307.00 13 8.86 28.05 ++ +++++ + + + + +* Angle PSI ASN 65 309.00 335.00 8 6.79 28.37 ++ +++ + *+ Angle PHI LEU 66 285.00 305.00 12 9.06 35.40 ++++ + + +++ +*+ Angle PSI LEU 66 307.00 327.00 19 14.99 46.43 ++++++++++*++++ ++++ Angle PHI LYS+ 67 285.00 305.00 9 7.13 34.57 * + + + + ++ ++ Angle PSI LYS+ 67 317.00 337.00 7 3.32 13.30 + + ++ + *+ Angle PHI THR 68 284.00 304.00 6 4.42 14.03 *+ + ++ + Angle PSI THR 68 309.00 329.00 17 10.87 26.71 +++++*+ ++++++ ++++ Angle PHI HIS 69 285.00 305.00 12 5.82 13.33 + ++++ *+ + + ++ + Angle PSI HIS 69 311.00 331.00 8 5.40 25.36 + + ++*+ + + Angle PHI PHE 70 266.00 302.00 9 8.82 31.83 ++ ++* + + + + Angle PSI PHE 70 329.00 5.00 18 15.90 43.89 ++*+++++ ++++++ ++++ Angle PHI LYS+ 73 291.00 311.00 14 11.28 44.59 + ++ ++*+++++ + ++ Angle PHI ASP- 74 285.00 305.00 14 8.11 22.39 +++ ++ ++ ++ *+ +++ Angle PSI ASP- 74 308.00 328.00 15 10.97 30.49 + +++++*+ ++++ ++ + Angle PHI HIS 75 286.00 306.00 17 14.85 27.71 ++ ++ +++*+++++++++ Angle PSI HIS 75 304.00 324.00 8 6.29 28.70 ++ ++*+ + + Angle PHI LYS+ 76 285.00 305.00 14 8.76 32.25 ++* + ++++ + +++++ Angle PSI LYS+ 76 310.00 330.00 17 14.26 33.17 +++ ++++++++ +* ++++ Angle PHI LYS+ 77 285.00 305.00 15 11.38 25.13 ++ +++++ + ++*++++ Angle PSI LYS+ 77 308.00 328.00 9 4.87 12.51 ++ * + + +++ + Angle PSI ARG+ 78 312.00 332.00 10 6.39 20.59 + + ++ +* ++ ++ Angle PHI LEU 79 285.00 305.00 10 8.57 23.44 +++ + +++* ++ Angle PSI LEU 79 310.00 330.00 16 17.66 47.87 ++++++++ + *++++ ++ Angle PHI LYS+ 80 286.00 306.00 15 12.09 34.34 *+ + ++++++++++ + + Angle PSI LYS+ 80 311.00 331.00 8 7.33 28.64 + +++ + * ++ Angle PHI GLN 81 282.00 302.00 14 11.69 37.42 ++++++ ++ * ++++ + Angle PSI GLN 81 312.00 338.00 8 6.99 23.62 + + ++ + ++* Angle PHI LEU 82 271.00 301.00 13 9.37 20.65 +++* +++ ++ + +++ Angle PSI LEU 82 319.00 341.00 11 10.32 44.83 *+ ++ +++++ ++ Angle PHI GLN 89 278.00 300.00 7 3.03 14.21 * ++ + ++ + Angle PHI GLU- 90 283.00 303.00 10 5.17 14.01 *++ + + ++ ++ + Angle PSI GLU- 90 311.00 331.00 15 8.61 17.76 ++ ++++*+++++ ++ + Angle PHI GLU- 91 273.00 305.00 6 2.77 12.92 *+ + + + + Angle PSI GLU- 91 309.00 349.00 6 3.40 12.89 + + + *++ Angle PHI GLU- 93 284.00 304.00 8 3.61 9.98 + *+ + ++ + + Angle PSI GLU- 93 312.00 332.00 9 8.24 25.99 + + + * + + ++ + Angle PHI ARG+ 94 287.00 307.00 7 5.24 26.13 + + * + + + + 9 violated distance constraints. 59 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.47 +/- 0.70 A (2.54..5.08 A) Average heavy atom RMSD to mean : 4.08 +/- 0.71 A (3.23..5.76 A)