Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 92.33 17 121.6 2.35 51 42.8 0.58 26 367.5 17.35 2 94.65 19 128.4 1.90 50 42.1 0.59 30 384.5 18.14 3 95.28 21 128.9 1.94 47 42.7 0.64 36 439.1 19.62 4 96.77 22 131.3 1.95 48 43.4 0.58 34 407.8 24.11 5 97.78 21 134.3 1.89 56 45.3 0.48 31 410.5 19.56 6 99.39 19 138.1 2.51 36 38.5 0.63 31 340.8 16.68 7 103.55 22 138.7 1.71 66 47.0 0.55 31 388.0 24.82 8 106.25 20 138.0 2.11 56 48.8 0.54 34 394.5 17.48 9 107.97 25 133.8 3.26 51 40.0 0.67 34 436.7 20.59 10 108.01 23 143.0 2.30 56 43.4 0.62 32 419.7 22.42 11 109.68 21 141.4 1.88 72 53.6 0.64 43 537.7 20.93 12 110.20 27 137.1 1.79 55 47.7 0.59 30 463.4 27.37 13 110.51 26 137.4 2.53 64 53.0 0.75 31 360.3 17.00 14 111.63 21 139.6 2.28 53 44.9 0.53 40 462.2 20.20 15 111.95 25 146.3 1.92 57 47.1 0.57 34 462.9 27.20 16 112.11 26 138.6 2.60 58 48.2 0.64 35 409.3 18.38 17 112.14 24 139.6 2.33 53 45.5 0.54 33 432.0 25.39 18 112.16 26 147.1 1.76 67 50.5 0.50 42 496.5 19.74 19 112.79 26 147.5 2.18 64 49.4 0.52 40 468.3 20.66 20 113.49 23 132.9 2.89 64 48.7 0.60 36 454.6 23.91 Ave 105.93 23 137.2 2.21 56 46.1 0.59 34 426.8 21.08 +/- 6.98 3 6.4 0.39 8 3.9 0.06 4 47.2 3.28 Min 92.33 17 121.6 1.71 36 38.5 0.48 26 340.8 16.68 Max 113.49 27 147.5 3.26 72 53.6 0.75 43 537.7 27.37 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 4.45 19 1.38 1.67 +++++++++++*++++ +++ # peak 193 # SUP 1.58 HN LYS+ 20 - HG2 PRO 23 # SUP 1.21 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 4.05 20 1.52 1.83 +++++++*++++++++++++ # peak 198 # SUP 3.52 HN TYR 5 - HN LYS+ 20 # SUP 0.87 Upper HA THR 10 - HN MET 46 5.40 20 1.73 2.35 *+++++++++++++++++++ # peak 569 # SUP 1.52 HN MET 46 - HA GLN 49 # SUP 0.62 HA ASN 12 - HN MET 46 # SUP 0.02 HN MET 46 - HA ILE 79 # SUP 0.02 Upper HN LYS+ 66 - HB3 SER 67 4.79 10 0.62 1.24 + * + +++++++ # peak 660 # SUP 5.62 HN LYS+ 66 - HA LEU 68 # SUP 1.29 HN LYS+ 66 - QB SER 95 # SUP 1.10 Upper HG3 LYS+ 66 - HN LYS+ 69 4.06 16 1.21 2.28 +++++++++ *++++++ # peak 760 # SUP 4.52 HB3 LYS+ 58 - HN LYS+ 69 # SUP 1.28 HG2 LYS+ 58 - HN LYS+ 69 # SUP 0.77 QB ALA 65 - HN LYS+ 69 # SUP 0.74 Upper HN ALA 65 - HG2 LYS+ 66 4.60 6 0.54 1.20 + +* ++ + # peak 777 # SUP 2.96 HG LEU 61 - HN ALA 65 # SUP 0.02 HN ALA 65 - HB3 LYS+ 69 # SUP 0.02 Upper HB THR 42 - HN VAL 43 3.44 11 0.88 1.01 +++*+ ++++++ # peak 893 # SUP 6.11 Upper HB THR 10 - HN THR 11 3.11 6 0.78 1.51 + * + ++ + # peak 1260 # SUP 4.06 Upper QG2 ILE 48 - HN GLY 59 4.21 6 0.55 1.12 ++ ++ +* # peak 1339 # SUP 0.52 QG2 THR 10 - HN GLY 59 # SUP 2.58 HN GLY 59 - QD1 LEU 61 # SUP 0.43 QD2 LEU 35 - HN GLY 59 # SUP 0.02 Upper HB2 LYS+ 69 - HN LEU 71 3.44 12 0.93 1.20 +++ +*++ +++ ++ # peak 1445 # SUP 3.67 HB2 LYS+ 58 - HN LEU 71 # SUP 0.85 HN GLU- 8 - HG3 PRO 17 # SUP 0.39 QB GLU- 60 - HN LEU 71 # SUP 0.11 HN GLU- 8 - HB VAL 82 # SUP 0.08 HN GLU- 8 - QB LYS+ 32 # SUP 0.02 HN GLU- 8 - QB GLU- 60 # SUP 0.02 QB LYS+ 32 - HN LEU 71 # SUP 0.09 HN GLU- 8 - HB2 LYS+ 58 # SUP 0.02 Upper QB ALA 24 - HN SER 27 5.50 7 0.83 1.28 + + ++ * + + # peak 1735 # SUP 1.95 QG1 VAL 4 - HN SER 27 # SUP 1.22 HN SER 27 - QD1 LEU 35 # SUP 1.38 HN SER 27 - QD1 ILE 48 # SUP 0.02 Upper HG LEU 68 - HB2 LYS+ 69 4.59 9 0.88 1.53 ++ + ++ + * ++ # peak 1133 # SUP 3.41 HG2 LYS+ 32 - HG LEU 68 # SUP 0.30 QB LYS+ 32 - HG LEU 68 # SUP 0.32 HB2 LEU 50 - HG LEU 68 # SUP 0.02 HB2 LYS+ 58 - HG LEU 68 # SUP 0.02 HG LEU 35 - HG LEU 68 # SUP 0.02 HB2 LEU 35 - HG LEU 68 # SUP 0.02 QB GLU- 60 - HG LEU 68 # SUP 0.02 HG LEU 68 - HB VAL 82 # SUP 0.02 Upper QG2 THR 10 - HB THR 11 3.55 12 0.74 1.46 +++++ +* ++ + + + # peak 1276 # SUP 5.88 HB THR 11 - QG1 VAL 39 # SUP 0.51 HB THR 11 - QG2 VAL 38 # SUP 0.83 Upper QG2 THR 10 - QG2 THR 11 2.59 9 0.64 1.34 ++++ + ++ +* # peak 1277 # SUP 5.74 QG2 THR 11 - QG1 VAL 39 # SUP 3.03 QG2 THR 11 - QG2 VAL 38 # SUP 1.03 QD1 LEU 7 - QG2 THR 11 # SUP 0.25 Upper QG2 THR 10 - HA ARG+ 47 3.75 7 0.71 1.46 ++ + + + * + # peak 1375 # SUP 6.94 QG2 THR 10 - HA MET 18 # SUP 1.99 HA MET 18 - QG2 VAL 38 # SUP 0.02 QD1 LEU 7 - HA MET 18 # SUP 0.02 HA ARG+ 47 - QD1 LEU 50 # SUP 0.21 Upper HB3 GLU- 36 - HA LEU 37 3.25 20 1.60 2.11 ++++++++++++++++*+++ # peak 1815 # SUP 6.37 Upper HB2 GLU- 36 - HA LEU 37 4.39 14 1.01 1.18 + + + *++++++ + +++ # peak 1816 # SUP 6.07 Upper HB3 GLU- 36 - HN VAL 39 3.79 16 1.15 1.66 ++ ++++++++++++ * + # peak 1832 # SUP 5.46 Upper HB2 ASP- 44 - HB2 MET 46 3.26 9 0.79 1.79 + + ++ *+ + + + # peak 1954 # SUP 2.65 HB3 GLU- 36 - HB2 ASP- 44 # SUP 0.36 HB2 ASP- 44 - QB GLU- 94 # SUP 0.02 Upper QG2 VAL 43 - HB2 SER 45 3.56 8 0.81 1.65 + +*+ + ++ + # peak 1971 # SUP 3.81 QG2 THR 10 - HB2 SER 45 # SUP 2.88 QG2 THR 41 - HB2 SER 45 # SUP 2.71 Upper HB3 LYS+ 58 - QB GLU- 60 2.91 18 1.74 3.26 +++ ++++*++++ ++++++ # peak 2303 # SUP 2.14 QG2 THR 10 - QB GLU- 60 # SUP 1.85 HG2 LYS+ 58 - QB GLU- 60 # SUP 1.34 QB GLU- 60 - HG3 LYS+ 66 # SUP 0.02 HG13 ILE 9 - QB GLU- 60 # SUP 0.22 Upper HA ALA 65 - HB3 SER 67 4.25 9 0.78 2.11 + * + + +++ + + # peak 2360 # SUP 1.65 HA ALA 65 - HA LEU 68 # SUP 0.65 HA ALA 65 - QB SER 95 # SUP 0.52 Upper HA ALA 81 - HB VAL 82 4.40 6 0.45 1.32 + + + *++ # peak 2629 # SUP 3.61 HA LEU 50 - HB VAL 82 # SUP 0.32 Upper HG3 LYS+ 66 - HA LYS+ 69 3.57 10 0.70 1.74 + ++ ++++++* # peak 2719 # SUP 1.93 QB ALA 65 - HA SER 95 # SUP 1.22 QB ALA 65 - HA LYS+ 69 # SUP 0.65 HG2 LYS+ 58 - HA LYS+ 69 # SUP 1.19 HB3 LYS+ 58 - HA LYS+ 69 # SUP 0.72 HA LYS+ 69 - HB2 ARG+ 74 # SUP 0.64 Upper HB2 LEU 37 - HB THR 41 4.08 17 1.12 1.64 ++++++ ++ +++++++*+ # peak 1639 # SUP 2.64 HD2 LYS+ 34 - HB THR 41 # SUP 0.35 HG LEU 37 - HB THR 41 # SUP 2.17 HD2 LYS+ 33 - HB THR 41 # SUP 0.11 HB THR 41 - HB3 LEU 71 # SUP 0.02 QD TYR 5 - HN GLY 72 # SUP 2.70 QD PHE 51 - HN GLY 72 # SUP 0.42 Upper HE21 GLN 49 - HE1 HIS 80 3.53 6 0.61 1.29 +* + + + + # peak 1730 # SUP 0.18 QD1 LEU 7 - HN LYS+ 21 # SUP 5.72 QD1 ILE 9 - HN LYS+ 21 # SUP 3.53 HN LYS+ 21 - QD1 LEU 68 # SUP 1.06 QG2 ILE 9 - HN LYS+ 21 # SUP 1.60 QG2 THR 10 - HN LYS+ 21 # SUP 0.24 Angle PHI VAL 4 218.00 268.00 7 3.50 10.91 + * + ++ + + Angle PSI ASP- 6 116.00 142.00 11 6.56 20.99 + +++ ++*+ +++ Angle PSI LEU 7 129.00 155.00 20 15.86 26.36 ++++++++++++++*+++++ Angle PHI GLU- 8 213.00 249.00 14 12.76 27.20 +++++ ++ +++ +* + + Angle PSI GLU- 8 115.00 151.00 10 5.31 13.42 ++*+ ++ + + + + Angle PHI ILE 9 234.00 264.00 9 4.59 10.82 *++ ++ ++ + + Angle PSI ILE 9 110.00 144.00 12 7.88 21.49 +++ +++ +* +++ + Angle PHI THR 11 207.00 251.00 11 5.47 16.84 +++++ + + +*+ + Angle PSI THR 11 144.00 166.00 16 9.99 20.59 + +++++ *+++++ ++++ Angle PHI PHE 16 227.00 275.00 6 3.30 16.61 ++ ++ * + Angle PSI PRO 17 117.00 149.00 14 7.59 15.45 +++ +++ + ++++ *++ Angle PSI MET 18 123.00 159.00 9 4.18 10.20 +* + ++++ ++ Angle PHI GLU- 19 246.00 282.00 9 4.20 15.22 +* +++ + + + + Angle PSI GLU- 19 121.00 145.00 20 12.30 23.56 ++++++++++++++++*+++ Angle PHI LYS+ 21 245.00 265.00 14 6.17 10.84 ++ +++++++*++++ Angle PSI LYS+ 21 117.00 149.00 8 4.76 10.54 + + +* + + + + Angle PHI LEU 28 287.00 307.00 9 4.89 15.50 + + + +++ ++ * Angle PSI LEU 28 317.00 337.00 10 5.44 19.74 +++ + ++ + ++* Angle PSI LEU 31 311.50 331.50 8 5.02 17.72 +++ +* + ++ Angle PSI LYS+ 32 308.50 328.50 6 3.56 15.97 + + + * + + Angle PHI LYS+ 33 281.00 301.00 10 4.94 12.79 + + ++ + +++*+ Angle PHI LEU 35 283.00 303.00 11 6.40 17.29 + ++++ ++*+ ++ Angle PSI LEU 35 309.00 331.00 19 9.68 17.18 +++++++++++*++ +++++ Angle PSI GLU- 36 308.00 328.00 11 4.60 9.40 + +++ ++ +++* + Angle PHI VAL 43 272.00 300.00 17 9.18 15.76 +++++++++ *++++++ + Angle PSI VAL 43 313.00 347.00 9 4.55 13.09 + +++ * + + + + Angle PHI ASP- 44 263.00 299.00 14 8.61 15.73 + +++++ +++ *+ +++ Angle PHI MET 46 217.00 263.00 10 5.24 20.70 + + + + ++ + ++* Angle PHI ILE 48 234.00 270.00 8 4.81 14.53 +++ +*+ + + Angle PSI ILE 48 120.00 140.00 8 4.48 17.78 ++ + + + + +* Angle PSI GLN 49 140.00 160.00 15 10.05 23.14 +++ + +++++ +* ++++ Angle PHI LEU 50 223.00 251.00 7 3.29 17.81 *+ + + + ++ Angle PHI GLU- 60 237.00 259.00 12 6.89 16.68 +++ +* + + + ++++ Angle PHI THR 62 83.00 103.00 12 9.22 24.82 +++++ *++ + + ++ Angle PHI SER 67 226.00 284.00 8 5.12 27.37 + * +++ +++ Angle PSI SER 67 151.00 179.00 10 7.49 26.91 + ++++* + +++ Angle PHI LEU 68 289.00 309.00 9 4.67 13.47 + + +++ ++ * + Angle PSI LEU 68 314.00 334.00 12 6.87 19.21 ++ + ++ +*+++ + + Angle PHI LYS+ 69 285.00 305.00 8 4.45 17.97 + + + *+ +++ Angle PSI LYS+ 69 313.00 333.00 6 3.21 6.83 * +++ + + Angle PSI LEU 71 347.00 19.00 16 10.24 17.63 ++++*++ ++ + ++++++ Angle PHI GLY 76 76.00 96.00 14 9.16 19.58 + + + + ++++*++ +++ Angle PHI ILE 79 234.00 258.00 6 3.77 10.14 + + *++ + Angle PSI ILE 79 115.00 135.00 7 4.42 20.43 + ++ ++* + Angle PSI ALA 81 116.00 148.00 8 4.71 16.63 ++ + + +*++ Angle PHI ASP- 83 255.00 281.00 16 9.51 18.25 ++++++* +++++++ ++ Angle PSI ASP- 83 112.00 140.00 6 3.76 10.07 + * + + + + Angle PSI ASN 88 124.00 160.00 10 5.45 14.02 + *++ ++ + ++ + 26 violated distance constraints. 48 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 3.26 +/- 0.88 A (2.25..5.19 A) Average heavy atom RMSD to mean : 3.65 +/- 0.86 A (2.65..5.66 A)