Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 81.69 16 116.0 1.40 56 44.4 0.59 25 340.5 21.26 2 82.55 18 113.5 1.92 39 38.9 0.51 26 367.2 27.63 3 84.66 14 114.1 1.89 53 46.2 0.55 32 387.6 17.57 4 86.94 16 120.8 1.69 49 47.9 0.48 34 447.3 21.75 5 89.04 23 116.6 2.36 44 40.2 0.49 33 467.9 26.85 6 89.42 17 119.7 1.97 58 46.2 0.48 26 375.1 22.99 7 90.15 15 119.2 2.03 64 48.2 0.51 39 455.8 21.20 8 91.18 14 117.8 2.13 73 52.9 0.49 34 414.4 23.05 9 91.46 23 121.6 1.75 50 42.7 0.74 21 327.4 26.00 10 92.29 17 120.9 2.04 59 46.6 0.47 35 414.7 18.28 11 93.09 15 117.7 2.16 50 48.0 0.49 38 489.2 25.50 12 93.39 17 118.2 2.30 52 47.5 0.73 43 553.0 28.25 13 94.45 18 123.5 1.63 68 54.8 0.55 36 494.5 26.15 14 94.68 19 121.0 2.00 47 44.5 0.55 37 448.2 20.31 15 94.90 17 125.9 1.59 66 50.9 0.48 35 454.0 34.08 16 94.96 19 119.1 1.87 64 51.8 0.47 33 458.4 23.34 17 95.40 19 125.4 1.81 59 49.3 0.51 32 382.3 21.33 18 95.68 15 122.0 2.21 52 48.8 0.58 34 469.9 30.18 19 96.09 19 119.1 1.59 64 54.9 0.48 34 475.2 27.94 20 96.33 21 119.3 1.84 68 48.0 0.51 34 388.8 25.20 Ave 91.42 18 119.6 1.91 57 47.6 0.53 33 430.6 24.44 +/- 4.37 3 3.2 0.25 9 4.1 0.08 5 55.8 4.00 Min 81.69 14 113.5 1.40 39 38.9 0.47 21 327.4 17.57 Max 96.33 23 125.9 2.36 73 54.9 0.74 43 553.0 34.08 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN LYS+ 20 - HB3 TYR 22 4.53 16 1.27 1.89 ++* +++++++++++++ # peak 193 # SUP 1.60 HN LYS+ 20 - HG2 PRO 23 # SUP 1.12 HN LYS+ 20 - QG GLU- 94 # SUP 0.02 HN LYS+ 20 - HG2 MET 46 # SUP 0.02 HN LYS+ 20 - HB2 GLN 49 # SUP 0.02 HN LYS+ 20 - HG2 GLN 49 # SUP 0.02 Upper HN MET 18 - HN LYS+ 20 4.12 20 1.36 1.60 +++++++++++++++++*++ # peak 198 # SUP 3.52 HN TYR 5 - HN LYS+ 20 # SUP 0.92 Upper HN TYR 77 - HG13 ILE 79 4.60 8 0.79 1.29 + + + +++ +* # peak 462 # SUP 2.81 QG2 THR 10 - HN TYR 77 # SUP 1.42 HG LEU 50 - HN TYR 77 # SUP 1.79 HG LEU 31 - HN TYR 77 # SUP 0.69 QG LYS+ 21 - HN TYR 77 # SUP 0.02 HN TYR 77 - QG LYS+ 99 # SUP 0.02 HB3 LEU 31 - HN TYR 77 # SUP 0.02 Upper HB2 LYS+ 69 - HN LEU 71 3.51 6 0.83 1.39 ++*+ + + # peak 1445 # SUP 3.85 HB2 LYS+ 58 - HN LEU 71 # SUP 1.10 HN GLU- 8 - HG3 PRO 17 # SUP 0.36 HN GLU- 8 - HB2 LEU 50 # SUP 0.61 QB LYS+ 32 - HN LEU 71 # SUP 0.34 HB2 LEU 50 - HN LEU 71 # SUP 0.25 HN GLU- 8 - HB VAL 82 # SUP 0.08 HN GLU- 8 - QB GLU- 98 # SUP 0.02 Upper HN LEU 61 - HA THR 62 5.35 11 0.70 1.05 +++ * ++ + +++ + # peak 1619 # SUP 4.03 Upper QB ALA 24 - HN SER 27 5.50 11 1.02 1.67 + ++ +++* ++ ++ # peak 1735 # SUP 2.25 HN SER 27 - QD1 LEU 35 # SUP 0.61 Upper QD1 LEU 31 - HG LEU 50 3.09 10 0.87 1.84 +++ + + ++++ * # peak 424 # SUP 2.90 QD1 ILE 48 - HG LEU 50 # SUP 0.23 Upper HB2 LEU 31 - HG LEU 50 3.44 7 0.81 1.66 +* + + + ++ # peak 426 # SUP 3.00 HG3 GLN 49 - HG LEU 50 # SUP 4.89 Upper HA LYS+ 21 - QD1 LEU 31 4.30 12 0.88 1.26 ++ ++ + ++ ++++* # peak 1443 # SUP 3.10 HA LYS+ 21 - QB ALA 24 # SUP 1.28 HA LYS+ 21 - QD1 ILE 48 # SUP 2.00 Upper HB2 LYS+ 21 - QD1 LEU 31 3.95 17 1.23 1.86 +++++*+++++ ++++ ++ # peak 1445 # SUP 3.16 HB2 LYS+ 21 - QB ALA 24 # SUP 1.22 HB2 LYS+ 21 - QD1 ILE 48 # SUP 1.97 Upper HG3 PRO 23 - HA ALA 24 4.19 7 0.70 1.12 + * ++++ + # peak 1497 # SUP 4.31 HG3 PRO 23 - HA2 GLY 25 # SUP 2.25 HG3 PRO 23 - HA LYS+ 32 # SUP 0.11 Upper HA GLU- 36 - HB2 LEU 37 3.14 19 1.71 2.36 ++++*+++++++ +++++++ # peak 1810 # SUP 7.48 QG2 THR 10 - HA GLU- 36 # SUP 1.67 HD2 LYS+ 34 - HA GLU- 36 # SUP 0.68 HA GLU- 36 - HB2 LEU 61 # SUP 0.72 Upper HB2 GLU- 36 - HA LEU 37 4.48 10 0.64 1.22 + ++ ++ + *+ + + # peak 1816 # SUP 6.09 Upper HB3 GLU- 36 - HN VAL 39 3.87 12 1.00 1.56 + *+++ ++ +++ ++ # peak 1832 # SUP 5.50 Upper HB2 ASP- 44 - HB2 MET 46 3.32 14 0.97 1.51 + +++++ ++++ ++*+ # peak 1954 # SUP 2.68 HB3 GLU- 36 - HB2 ASP- 44 # SUP 0.40 HB2 ASP- 44 - QB GLU- 94 # SUP 0.02 Upper HA ASP- 30 - HG LEU 31 4.84 6 0.71 2.04 ++ +* + + # peak 2134 # SUP 0.47 HG LEU 31 - HA TYR 77 # SUP 0.36 HG LEU 31 - HA1 GLY 59 # SUP 0.13 HG LEU 31 - HB THR 42 # SUP 0.02 HG LEU 31 - HA GLN 56 # SUP 0.02 HG LEU 31 - HA SER 103 # SUP 0.02 HG LEU 31 - HA TYR 107 # SUP 0.02 Upper QD TYR 77 - HG13 ILE 79 3.36 11 0.85 1.46 + + +++ + ++ ++* # peak 178 # SUP 2.81 HG LEU 50 - QD TYR 77 # SUP 3.84 QG2 THR 10 - QD TYR 77 # SUP 1.58 HB3 LEU 31 - QD TYR 77 # SUP 0.26 Angle PSI TYR 5 112.00 140.00 6 3.33 11.52 +* + + + + Angle PSI ASP- 6 116.00 142.00 17 8.85 20.79 ++++ ++++++*+++ +++ Angle PSI LEU 7 129.00 155.00 11 7.32 16.44 ++ + +++++ *++ Angle PHI GLU- 8 213.00 249.00 6 5.50 26.15 ++ ++ * + Angle PSI GLU- 8 115.00 151.00 11 6.29 18.59 + ++ + +* +++ ++ Angle PHI ILE 9 234.00 264.00 14 9.42 21.45 +++++ ++++ +++ *+ Angle PSI THR 11 144.00 166.00 9 4.76 16.52 + + + ++ ++* + Angle PSI PRO 17 117.00 149.00 6 2.83 9.50 + ++* + + Angle PSI MET 18 123.00 159.00 8 5.03 16.32 ++ *+ + +++ Angle PHI GLU- 19 246.00 282.00 8 4.19 10.36 + +++ + + * + Angle PSI GLU- 19 121.00 145.00 16 9.59 26.85 ++++*+++++ +++ + ++ Angle PHI LYS+ 20 207.00 239.00 12 6.68 19.96 + ++ +*+ ++++++ Angle PHI LYS+ 21 245.00 265.00 10 5.42 19.53 + *+ +++ +++ + Angle PSI TYR 22 132.00 170.00 13 13.36 34.08 +++ ++++ +*+ +++ Angle PSI PRO 23 116.00 148.00 12 9.43 26.00 ++ ++ +*++++ + + Angle PHI SER 27 226.00 276.00 12 8.16 21.33 + +++++++ + ++ * Angle PHI LEU 28 287.00 307.00 11 4.35 7.72 + + +++ *+++++ Angle PHI ASN 29 285.40 305.40 9 5.37 21.30 + *++ + + ++ + Angle PSI ASN 29 308.80 328.80 16 7.68 18.64 +++*++++++++ ++ + + Angle PHI ASP- 30 284.00 304.00 9 4.81 13.51 + + ++ +* +++ Angle PHI LYS+ 32 284.90 304.90 10 7.13 17.62 ++ ++ + +*+ ++ Angle PSI LYS+ 32 308.50 328.50 6 3.42 8.43 + + *+ + + Angle PHI LEU 35 283.00 303.00 10 5.35 14.00 + + +*+ + + + ++ Angle PSI LEU 35 309.00 331.00 6 5.05 28.25 + +*+ ++ Angle PHI GLU- 36 285.00 305.00 7 4.29 19.64 + + *++ ++ Angle PSI GLU- 36 308.00 328.00 12 6.57 16.34 + + * ++++ + ++ ++ Angle PSI VAL 43 313.00 347.00 18 13.69 20.20 +++*+++ ++++ +++++++ Angle PHI ASP- 44 263.00 299.00 19 12.93 20.62 +++++++ ++++++++++*+ Angle PSI ASP- 44 315.00 359.00 6 3.20 9.61 * + + + + + Angle PSI GLN 49 140.00 160.00 10 6.22 21.14 ++++ ++ + + + * Angle PSI LEU 50 110.00 132.00 13 6.84 19.08 + ++ ++ ++ *++ +++ Angle PHI PHE 51 233.00 267.00 8 5.13 19.12 + + + ++ + +* Angle PSI PHE 51 123.00 169.00 11 4.46 9.76 + + + + ++++* ++ Angle PHI LYS+ 58 256.00 276.00 10 4.71 12.44 + ++ + *+++ ++ Angle PHI GLU- 60 237.00 259.00 12 6.49 16.35 ++++*++ + +++ + Angle PHI THR 62 83.00 103.00 15 9.85 21.26 *++++ +++++ +++ ++ Angle PHI SER 67 226.00 284.00 13 6.69 13.27 +++ + ++++*+++ + Angle PSI LEU 68 314.00 334.00 11 5.57 10.95 +* ++ + ++++++ Angle PHI ASP- 70 282.00 302.00 6 3.67 14.14 + + + * + + Angle PSI LEU 71 347.00 19.00 9 4.23 14.61 + + + + + * + ++ Angle PSI TYR 77 118.00 156.00 15 9.79 25.50 ++++++ *++++++++ Angle PSI ARG+ 78 122.00 154.00 9 4.96 17.62 *+ + + ++ ++ + Angle PSI ILE 79 115.00 135.00 10 5.74 15.89 ++ + + *+ ++++ Angle PHI ALA 81 234.00 262.00 17 12.74 27.94 ++++++++ ++ ++ +++*+ Angle PSI ALA 81 116.00 148.00 14 9.17 19.10 + +++ ++*+++++++ Angle PSI VAL 82 134.00 162.00 6 2.21 10.36 + + + * + + Angle PSI ASN 88 124.00 160.00 7 3.98 9.15 + + + +* ++ 17 violated distance constraints. 47 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 3.35 +/- 0.79 A (2.01..4.83 A) Average heavy atom RMSD to mean : 3.75 +/- 0.79 A (2.45..5.25 A)