Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 131.59 9 127.3 2.34 67 45.4 0.73 30 412.0 28.47 2 135.14 7 128.5 2.13 108 65.3 0.75 31 430.4 28.62 3 140.04 7 129.8 3.02 88 53.5 0.58 32 443.9 28.46 4 141.36 8 124.2 1.76 111 67.6 0.67 31 531.1 52.92 5 143.70 7 125.9 2.70 118 65.8 0.58 30 434.3 24.95 6 144.76 10 122.2 2.97 107 61.1 0.78 33 432.5 32.79 7 145.42 9 118.4 3.14 99 61.8 0.75 22 315.9 27.21 8 147.72 10 127.8 2.83 100 60.5 0.82 27 451.3 43.09 9 148.07 12 123.3 2.52 110 64.0 1.23 29 407.0 33.77 10 149.37 10 116.1 4.43 123 66.0 0.60 30 437.3 26.37 11 152.35 7 123.8 3.12 107 65.7 0.81 36 612.3 34.04 12 152.50 9 125.6 2.78 123 67.5 0.56 28 400.2 32.76 13 153.76 12 121.8 2.82 95 59.1 0.68 34 502.1 28.74 14 155.05 10 120.6 3.21 112 67.2 0.83 21 312.4 24.17 15 155.60 9 122.2 3.04 101 65.2 1.08 25 384.4 30.52 16 156.40 9 136.8 2.22 112 62.5 0.67 27 418.5 35.45 17 156.68 6 128.6 3.10 104 60.4 0.73 34 548.1 39.70 18 162.44 9 147.0 2.43 104 64.8 0.72 26 457.7 35.63 19 163.77 9 138.6 2.51 112 68.3 0.76 33 443.2 34.46 20 165.03 11 134.7 2.75 114 66.5 0.66 37 539.5 48.63 Ave 150.04 9 127.2 2.79 106 62.9 0.75 30 445.7 33.54 +/- 8.86 2 7.2 0.53 12 5.3 0.16 4 71.4 7.43 Min 131.59 6 116.1 1.76 67 45.4 0.56 21 312.4 24.17 Max 165.03 12 147.0 4.43 123 68.3 1.23 37 612.3 52.92 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 ASP- 44 - HB3 ARG+ 78 4.06 13 1.71 3.21 ++ + ++ ++ ++* ++ + # peak 843 # SUP 0.92 HN ASP- 44 - HG3 PRO 46 # SUP 0.60 HN ASP- 44 - HB ILE 61 # SUP 0.29 Upper HA GLU- 40 - HG2 GLU- 93 3.32 6 1.04 2.37 + + + +* + # peak 568 # SUP 1.03 HA PRO 43 - HG2 GLU- 93 # SUP 1.11 HA ALA 39 - HG2 GLU- 93 # SUP 1.41 HG2 GLU- 93 - HA ALA 95 # SUP 0.35 Upper HD2 PRO 43 - HB3 LYS+ 73 3.64 12 1.44 1.94 +++ + ++ ++ +*++ # peak 635 # SUP 0.99 HA LEU 79 - HB2 LYS+ 80 # SUP 5.03 HA PRO 37 - HB3 LYS+ 73 # SUP 0.71 HD3 PRO 37 - HB3 LYS+ 73 # SUP 0.44 HD2 PRO 43 - HB2 LYS+ 80 # SUP 1.04 Upper HA PHE 70 - QE PHE 70 3.27 7 1.51 2.18 ++ + ++ + * # peak 1512 # SUP 5.41 Upper HA PHE 70 - HZ PHE 70 4.70 18 1.70 2.22 +++++++++++++++ *++ # peak 1516 # SUP 4.92 Upper HN ARG+ 52 - HG LEU 66 3.75 6 1.08 1.84 + ++* + + # peak 1904 # SUP 4.60 HD21 ASN 65 - HG LEU 66 # SUP 5.04 Upper HB2 HIS 75 - HB3 LYS+ 77 3.37 6 1.21 2.12 + *+ + + + # peak 2027 # SUP 2.61 HB3 LYS+ 67 - HB2 HIS 75 # SUP 1.51 HB3 HIS 75 - HB3 LYS+ 77 # SUP 2.13 HB3 LYS+ 67 - HB3 HIS 75 # SUP 1.50 HB3 LEU 66 - HB2 HIS 75 # SUP 1.23 HB3 LEU 66 - HB3 HIS 75 # SUP 1.12 HG3 ARG+ 71 - HB3 HIS 75 # SUP 0.43 Upper HZ PHE 70 - HN LEU 82 3.80 18 2.51 4.43 +++++++++*++++++ + + # peak 177 # SUP 1.03 HZ PHE 70 - HN SER 72 # SUP 2.69 HZ PHE 70 - HN LEU 79 # SUP 1.31 HN ALA 39 - HZ PHE 70 # SUP 0.29 HZ PHE 70 - HN SER 83 # SUP 0.16 Upper HB2 PHE 60 - HZ PHE 60 4.11 10 1.07 1.60 * ++ + ++ ++ + + # peak 188 # SUP 3.63 HB3 TYR 59 - HZ PHE 60 # SUP 3.87 HZ PHE 60 - HB2 HIS 69 # SUP 0.75 HZ PHE 41 - HB3 TYR 59 # SUP 0.19 HB3 ASP- 44 - HZ PHE 60 # SUP 0.09 Upper QE PHE 60 - HN LEU 66 3.23 12 1.65 2.28 ++ ++*++ ++++ + # peak 1518 # SUP 2.98 QE PHE 60 - HN ARG+ 71 # SUP 1.20 QE TYR 59 - HA PHE 70 # SUP 2.38 Upper HA CYS 53 - QD PHE 70 3.17 9 1.45 2.82 + + ++* + + ++ # peak 273 # SUP 1.92 HN GLU- 40 - HG2 LYS+ 77 # SUP 3.19 HN GLU- 40 - HG2 ARG+ 78 # SUP 3.20 HN GLU- 40 - HB2 LEU 79 # SUP 2.49 HN GLU- 40 - QB ALA 55 # SUP 1.12 HN GLU- 40 - QB ALA 57 # SUP 0.41 Angle PSI PRO 46 122.00 150.00 12 11.17 33.77 + + + +* + ++++ ++ Angle PSI HIS 51 112.00 150.00 14 11.70 34.22 ++++ + ++ +++ ++*+ Angle PHI ARG+ 52 206.00 254.00 11 8.40 30.90 +++*+ +++ +++ Angle PSI CYS 53 118.00 150.00 10 5.39 13.02 +*+ + ++ + ++ + Angle PHI LEU 54 289.00 309.00 10 6.08 20.35 + + +* + ++ +++ Angle PSI ALA 55 318.00 342.00 7 3.67 14.86 *+ + + ++ + Angle PSI ARG+ 58 142.00 170.00 7 4.41 20.25 *++ + ++ + Angle PHI TYR 59 206.00 254.00 10 6.07 25.50 ++++ ++ +* + + Angle PHI PHE 60 220.00 256.00 9 10.10 28.62 +*++ ++ ++ + Angle PSI PHE 60 142.00 176.00 6 3.73 19.04 + * + + ++ Angle PHI THR 64 280.00 300.00 12 11.69 48.63 ++++++++ + + + * Angle PHI ASN 65 287.00 307.00 7 4.59 14.46 +++*+ + + Angle PSI ASN 65 309.00 335.00 13 8.64 34.24 + + ++ + +++ ++++ * Angle PHI LEU 66 285.00 305.00 10 7.26 19.39 ++++ + +++* + Angle PSI LEU 66 307.00 327.00 11 6.43 27.71 +*+ + + + +++++ Angle PHI LYS+ 67 285.00 305.00 9 5.14 19.42 + ++++ +* ++ Angle PSI LYS+ 67 317.00 337.00 8 4.13 16.15 + + + +++ * + Angle PSI THR 68 309.00 329.00 17 13.38 27.61 +*+ ++ ++++++++++++ Angle PHI HIS 69 285.00 305.00 12 8.40 18.35 +++ + + +*+ +++ + Angle PSI HIS 69 311.00 331.00 11 5.66 12.79 ++ + + ++ +++ +* Angle PHI PHE 70 266.00 302.00 15 11.37 27.21 + ++++*++ ++++ ++ + Angle PSI PHE 70 329.00 5.00 15 16.38 38.85 + ++++++ ++ + ++* ++ Angle PHI LYS+ 73 291.00 311.00 12 7.41 28.46 ++*+ + ++ + ++ + + Angle PSI LYS+ 73 314.00 334.00 6 3.61 14.63 ++++ + * Angle PHI ASP- 74 285.00 305.00 13 6.91 17.08 +++ ++ ++*+ ++ ++ Angle PSI ASP- 74 308.00 328.00 16 10.90 23.37 +++++*+++ ++ +++++ Angle PHI HIS 75 286.00 306.00 18 15.91 28.47 *++ +++++++++ ++++++ Angle PSI HIS 75 304.00 324.00 11 7.63 25.82 ++ + ++ ++++*+ Angle PHI LYS+ 76 285.00 305.00 8 7.61 52.92 + *+ + +++ + Angle PSI LYS+ 76 310.00 330.00 16 16.11 30.28 + * ++++++++ ++++++ Angle PHI LYS+ 77 285.00 305.00 15 8.66 18.11 *++ +++++ +++ +++ + Angle PSI LYS+ 77 308.00 328.00 11 6.52 18.25 +++ +++ *+++ + Angle PSI ARG+ 78 312.00 332.00 10 6.99 19.05 +*+ + ++ ++ ++ Angle PHI LEU 79 285.00 305.00 11 5.69 15.62 ++ ++++ +* + + + Angle PSI LEU 79 310.00 330.00 16 15.20 43.09 ++++ + *+++++ +++ ++ Angle PHI LYS+ 80 286.00 306.00 11 8.21 24.25 +++ + ++++ + * + Angle PSI LYS+ 80 311.00 331.00 11 10.96 39.70 ++ ++ + +++ * ++ Angle PHI GLN 81 282.00 302.00 13 11.85 34.04 + + ++ + *++++ + ++ Angle PSI GLN 81 312.00 338.00 11 11.85 33.44 ++ +++*++ ++ + Angle PHI LEU 82 271.00 301.00 15 13.23 34.46 + +++++++++++ + *+ Angle PHI GLN 89 278.00 300.00 8 3.79 13.80 + + + ++ + +* Angle PHI GLU- 90 283.00 303.00 9 5.73 18.49 + + + ++* + ++ Angle PSI GLU- 90 311.00 331.00 13 8.92 24.53 + ++++++* +++++ Angle PHI GLU- 91 273.00 305.00 8 5.79 28.74 + ++++ * ++ Angle PHI GLU- 93 284.00 304.00 6 3.18 16.37 + *+ + + + Angle PSI GLU- 93 312.00 332.00 7 8.33 30.61 * ++ ++++ Angle PHI ARG+ 94 287.00 307.00 7 5.83 32.10 ++ + +++* Angle PSI ARG+ 94 309.00 333.00 7 5.78 21.66 + ++ + *+ + Angle PHI ALA 95 276.00 304.00 6 4.27 17.10 + ++ + * + Angle PSI TYR 101 108.00 144.00 6 2.92 10.81 + + + * ++ 11 violated distance constraints. 50 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.83 +/- 1.59 A (2.27..7.37 A) Average heavy atom RMSD to mean : 4.61 +/- 2.09 A (2.90..9.55 A)