Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 144.69 7 124.8 2.94 116 65.5 0.88 34 416.6 27.78 2 146.43 12 124.1 2.94 92 54.8 0.62 29 430.1 29.20 3 149.24 12 122.9 3.61 95 55.2 0.63 27 396.5 25.47 4 150.13 13 118.3 2.91 92 55.9 0.72 26 471.0 56.49 5 150.43 9 132.0 2.39 103 61.2 0.77 32 506.2 33.53 6 151.32 10 119.1 4.02 103 65.3 0.85 34 455.3 26.56 7 151.89 8 135.4 2.99 89 57.4 0.77 29 394.0 30.17 8 154.21 11 129.0 2.32 109 68.5 0.76 30 520.3 42.20 9 159.43 11 136.5 3.39 119 68.4 0.81 33 378.6 19.38 10 161.96 7 135.6 3.64 112 66.2 0.82 24 419.9 40.92 11 163.27 11 132.9 3.70 109 63.1 0.81 30 418.1 28.25 12 163.41 9 143.6 1.99 114 60.1 0.83 39 608.8 50.80 13 165.69 12 131.5 3.07 111 64.7 0.88 35 465.6 31.16 14 165.73 4 143.6 2.05 141 77.7 0.66 30 492.8 39.19 15 165.89 7 137.5 2.44 123 71.5 0.89 28 477.8 38.25 16 166.30 7 134.9 2.52 118 70.0 1.09 30 497.5 32.62 17 166.96 13 144.2 2.84 103 60.2 0.67 31 500.8 47.31 18 168.66 10 147.9 1.76 109 63.6 0.81 25 458.7 45.34 19 170.26 12 148.8 1.92 125 72.0 0.90 30 390.4 27.72 20 170.29 10 135.0 2.57 122 73.2 0.79 34 543.1 39.25 Ave 159.31 10 133.9 2.80 110 64.7 0.80 31 462.1 35.58 +/- 8.33 2 8.8 0.63 13 6.2 0.11 4 57.2 9.31 Min 144.69 4 118.3 1.76 89 54.8 0.62 24 378.6 19.38 Max 170.29 13 148.8 4.02 141 77.7 1.09 39 608.8 56.49 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 4.04 6 1.09 3.61 +*++ + + # 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 8 1.08 2.35 * + + +++ + + # 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 3.65 6 1.15 1.83 ++* + + + # 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 8 1.67 2.35 +++++ * ++ # peak 1512 # SUP 5.34 Upper HA PHE 70 - HZ PHE 70 4.70 20 1.86 2.43 ++++++++++*+++++++++ # peak 1516 # SUP 5.03 Upper HB2 ARG+ 58 - HG12 ILE 61 3.73 8 1.37 3.70 ++++ + * + + # peak 1520 # SUP 0.92 HB2 ARG+ 58 - HG2 LYS+ 76 # SUP 2.30 Upper HB2 PHE 41 - HD22 ASN 65 3.15 9 1.36 2.18 ++++ + + * ++ # peak 1615 # SUP 1.74 HB3 PHE 41 - HD22 ASN 65 # SUP 1.19 HB3 PHE 41 - HN ARG+ 71 # SUP 0.91 HB2 PHE 41 - HN ARG+ 71 # SUP 0.67 HN ARG+ 71 - HE3 LYS+ 73 # SUP 0.49 Upper HZ PHE 70 - HN LEU 82 3.81 15 2.15 4.02 ++++ *++++ ++ + + ++ # peak 177 # SUP 1.13 HZ PHE 70 - HN LEU 79 # SUP 2.03 HZ PHE 70 - HN SER 72 # SUP 2.88 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 6 0.82 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 HB2 PHE 41 - HN LEU 50 3.35 6 1.09 2.34 ++ + ++ * # peak 1827 # SUP 2.52 HB3 PHE 41 - HN LEU 50 # SUP 1.63 HN LEU 50 - HE3 LYS+ 73 # SUP 0.66 HB3 PHE 41 - HN ARG+ 58 # SUP 0.32 HB2 PHE 41 - HN ARG+ 58 # SUP 0.28 HN ARG+ 58 - HE3 LYS+ 73 # SUP 0.28 HB2 ASP- 44 - HN PHE 60 # SUP 2.46 HB2 ASP- 44 - HN ASP- 74 # SUP 2.01 Upper HN CYS 53 - HN PHE 60 2.93 8 1.13 1.98 + *+ + ++++ # peak 770 # SUP 3.14 HN CYS 53 - HN GLN 89 # SUP 0.24 HG3 PRO 43 - HG3 ARG+ 71 # SUP 1.20 HG3 PRO 46 - HG3 ARG+ 71 # SUP 0.22 HB3 PRO 43 - HG3 ARG+ 71 # SUP 1.11 Upper HB3 ARG+ 52 - HB3 TYR 87 3.83 6 0.91 2.57 + + + ++* # peak 1614 # SUP 1.06 HB3 ARG+ 52 - HB2 TYR 87 # SUP 1.03 HG12 ILE 61 - HB2 TYR 87 # SUP 0.76 HG2 ARG+ 78 - HB2 TYR 87 # SUP 0.65 HG3 LYS+ 67 - HB3 TYR 87 # SUP 0.52 HB2 LEU 79 - HB3 TYR 87 # SUP 0.52 HB2 LEU 79 - HB2 TYR 87 # SUP 0.25 HG2 LYS+ 77 - HB2 TYR 87 # SUP 0.43 HG2 ARG+ 78 - HB3 TYR 87 # SUP 0.42 HG3 LYS+ 67 - HB2 TYR 87 # SUP 0.11 HG2 LYS+ 80 - HB2 TYR 87 # SUP 0.09 HB2 PHE 41 - QD PHE 60 # SUP 1.53 QD PHE 60 - HE3 LYS+ 73 # SUP 1.05 HB3 PHE 41 - QD PHE 60 # SUP 0.36 Angle PSI PRO 46 122.00 150.00 11 10.98 32.62 + +++ + ++*+++ Angle PHI HIS 51 235.00 277.00 10 6.43 21.02 + +*++ ++ ++ + Angle PSI HIS 51 112.00 150.00 14 12.24 38.25 + + + ++ ++++*+++ + Angle PHI ARG+ 52 206.00 254.00 8 5.65 19.05 +++ + *+ + + Angle PSI ARG+ 52 129.00 163.00 7 6.87 30.17 + + *+ + + + Angle PSI CYS 53 118.00 150.00 12 9.48 32.64 + + ++ +++* ++++ Angle PHI LEU 54 289.00 309.00 9 7.06 21.94 + +++ ++ +* + Angle PSI ARG+ 58 142.00 170.00 13 8.43 25.47 ++* ++ ++++ + ++ + Angle PHI TYR 59 206.00 254.00 12 8.43 29.14 +++ *+ ++++ ++ + Angle PSI TYR 59 122.00 168.00 6 3.86 19.27 + + * +++ Angle PSI PHE 60 142.00 176.00 6 4.21 20.10 + + + * ++ Angle PHI THR 64 280.00 300.00 12 9.98 25.97 +++ ++ + +++*+ + Angle PHI ASN 65 287.00 307.00 13 7.30 16.66 ++++ + +*+++ ++ + Angle PSI ASN 65 309.00 335.00 7 4.29 13.19 + ++ + + *+ Angle PHI LEU 66 285.00 305.00 13 9.12 22.68 ++ +++ + +*+++ ++ Angle PSI LEU 66 307.00 327.00 6 4.07 19.29 * + ++ ++ Angle PHI LYS+ 67 285.00 305.00 11 9.09 28.25 ++++ ++ +* + + + Angle PHI THR 68 284.00 304.00 8 4.41 21.08 + + * ++++ + Angle PSI THR 68 309.00 329.00 16 9.13 20.51 +++++ +++ +++ *+ +++ Angle PHI HIS 69 285.00 305.00 8 4.62 15.57 + ++ ++*+ + Angle PSI HIS 69 311.00 331.00 10 5.97 14.05 + ++++ + * ++ + Angle PHI PHE 70 266.00 302.00 12 11.47 29.88 +++++ + +++ * ++ Angle PSI PHE 70 329.00 5.00 17 16.15 42.20 +++++++*+ ++ +++ +++ Angle PHI LYS+ 73 291.00 311.00 15 8.59 25.06 + ++ ++ ++ +*++++++ Angle PHI ASP- 74 285.00 305.00 13 6.81 14.63 +*++++++ + ++ ++ Angle PSI ASP- 74 308.00 328.00 14 9.63 20.14 ++ *+++ ++ ++++ ++ Angle PHI HIS 75 286.00 306.00 15 11.47 24.89 ++++ ++ +++ * + ++++ Angle PSI HIS 75 304.00 324.00 13 10.74 26.25 ++ ++ * +++ + +++ + Angle PHI LYS+ 76 285.00 305.00 14 8.68 28.59 ++ +++* + +++++ ++ Angle PSI LYS+ 76 310.00 330.00 19 16.91 39.25 ++ ++++++++++++++++* Angle PHI LYS+ 77 285.00 305.00 16 14.41 40.92 +++ +++++* ++++ ++ + Angle PSI LYS+ 77 308.00 328.00 12 8.51 25.06 ++++++ + +* +++ Angle PSI ARG+ 78 312.00 332.00 13 9.05 33.53 ++ * +++++ + +++ + Angle PHI LEU 79 285.00 305.00 9 5.91 30.23 +++*+ + + ++ Angle PSI LEU 79 310.00 330.00 14 11.08 26.84 ++ ++*+++ +++ + ++ Angle PHI LYS+ 80 286.00 306.00 13 9.30 22.65 + + *++++ +++ ++ + Angle PSI LYS+ 80 311.00 331.00 8 8.56 45.45 + + + * ++++ Angle PHI GLN 81 282.00 302.00 12 13.96 50.80 + + + + +*+ +++++ Angle PSI GLN 81 312.00 338.00 15 14.10 46.26 +++*+++++ ++++ + + Angle PHI LEU 82 271.00 301.00 14 13.69 56.49 +++*++ + ++++ + + + Angle PSI GLN 89 305.00 355.00 9 4.87 17.36 *++++ + + ++ Angle PHI GLU- 90 283.00 303.00 13 6.57 17.52 +++++*+ + ++ +++ Angle PSI GLU- 90 311.00 331.00 13 7.37 17.94 + + + + + ++++ + ++* Angle PHI GLU- 93 284.00 304.00 8 4.26 17.72 + + + +* +++ Angle PSI GLU- 93 312.00 332.00 12 14.70 47.31 + +++++ ++++ +* Angle PHI ARG+ 94 287.00 307.00 11 10.56 35.72 + ++++ ++++ + * Angle PSI ARG+ 94 309.00 333.00 7 5.17 23.30 +++ + *+ + 12 violated distance constraints. 47 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 4.03 +/- 0.79 A (2.66..5.26 A) Average heavy atom RMSD to mean : 4.64 +/- 0.78 A (3.56..5.97 A)