==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 12-SEP-05 2AZQ . COMPND 2 MOLECULE: CATECHOL 1,2-DIOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR C.A.EARHART,M.W.VETTING,R.GOSU,I.MICHAUD-SORET,L.QUE,D.H.OHL . 309 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17821.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 201 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 22 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 22.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 1 0 1 0 1 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 1 1 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 A V 0 0 172 0, 0.0 2,-0.5 0, 0.0 46,-0.1 0.000 360.0 360.0 360.0 123.5 1.4 -13.7 10.2 2 3 A K + 0 0 97 1,-0.1 39,-0.1 2,-0.0 43,-0.0 -0.972 360.0 151.8-121.9 120.4 1.1 -9.9 10.2 3 4 A I > + 0 0 93 -2,-0.5 3,-1.8 2,-0.1 6,-0.4 0.524 59.5 86.7-118.8 -16.8 2.1 -7.7 13.1 4 5 A S T 3 S+ 0 0 7 1,-0.3 37,-0.1 36,-0.1 36,-0.1 0.676 85.8 56.2 -56.2 -23.1 3.0 -4.6 11.2 5 6 A H T 3 S+ 0 0 135 4,-0.1 -1,-0.3 5,-0.0 2,-0.2 0.524 86.4 101.0 -90.4 -8.9 -0.6 -3.4 11.3 6 7 A T S X> S- 0 0 34 -3,-1.8 4,-2.1 1,-0.1 3,-1.0 -0.509 79.5-125.7 -80.6 147.7 -0.9 -3.5 15.1 7 8 A A H 3> S+ 0 0 74 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.831 110.1 67.0 -57.9 -33.3 -0.6 -0.3 17.2 8 9 A D H 3> S+ 0 0 128 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.868 109.5 35.0 -56.1 -40.4 2.2 -2.1 19.1 9 10 A I H <> S+ 0 0 32 -3,-1.0 4,-2.2 -6,-0.4 5,-0.2 0.795 113.4 56.0 -87.5 -32.0 4.3 -2.0 16.0 10 11 A Q H X S+ 0 0 67 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.858 107.5 52.5 -67.3 -32.4 3.2 1.3 14.6 11 12 A A H X S+ 0 0 53 -4,-2.4 4,-1.6 -5,-0.2 -1,-0.2 0.861 108.6 51.0 -69.4 -34.4 4.3 2.8 17.9 12 13 A F H X S+ 0 0 111 -4,-0.7 4,-1.7 -5,-0.2 -2,-0.2 0.922 110.0 46.1 -70.2 -43.6 7.7 1.2 17.5 13 14 A F H X S+ 0 0 24 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.868 107.5 62.3 -66.1 -32.8 8.4 2.5 14.0 14 15 A N H X>S+ 0 0 72 -4,-1.6 5,-1.7 1,-0.2 4,-0.6 0.937 107.3 40.7 -57.4 -50.2 7.2 5.8 15.3 15 16 A Q H <5S+ 0 0 128 -4,-1.6 5,-0.4 1,-0.2 3,-0.3 0.787 112.2 56.2 -73.0 -26.7 10.0 6.0 17.9 16 17 A V H <5S+ 0 0 76 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.921 101.0 56.9 -68.4 -43.2 12.6 4.6 15.5 17 18 A A H <5S- 0 0 12 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.704 122.8-108.4 -59.7 -20.0 11.9 7.4 13.0 18 19 A G T ><5S+ 0 0 7 -4,-0.6 3,-1.4 -3,-0.3 -3,-0.2 0.531 79.1 133.6 103.4 8.6 12.7 9.8 15.8 19 20 A L T 3 < + 0 0 76 -5,-1.7 -4,-0.2 1,-0.3 -3,-0.1 0.421 58.0 85.5 -72.3 8.1 9.3 11.2 16.5 20 21 A D T 3 S+ 0 0 90 -5,-0.4 -1,-0.3 -6,-0.3 2,-0.3 0.355 98.5 16.9 -89.1 5.3 10.3 10.6 20.1 21 22 A H S < S- 0 0 81 -3,-1.4 0, 0.0 2,-0.2 0, 0.0 -0.967 74.1-105.8-163.6-178.2 12.0 14.0 20.2 22 23 A A S S+ 0 0 105 -2,-0.3 2,-0.1 -3,-0.0 -3,-0.1 0.346 82.2 91.0-104.2 9.6 12.5 17.5 18.9 23 24 A E + 0 0 146 -5,-0.2 -2,-0.2 2,-0.1 0, 0.0 -0.441 69.9 31.2 -95.6 172.7 16.0 17.2 17.2 24 25 A G S S- 0 0 67 -2,-0.1 -6,-0.0 2,-0.0 0, 0.0 -0.099 100.7 -42.4 74.8-175.6 16.7 16.2 13.6 25 26 A K > - 0 0 126 1,-0.1 4,-2.0 0, 0.0 5,-0.2 -0.807 33.6-148.7 -95.0 123.4 14.6 16.9 10.5 26 27 A P H > S+ 0 0 102 0, 0.0 4,-1.1 0, 0.0 -1,-0.1 0.642 99.0 63.4 -61.2 -8.4 10.8 16.4 10.6 27 28 A R H > S+ 0 0 170 2,-0.2 4,-2.3 3,-0.1 3,-0.2 0.959 103.1 40.5 -81.4 -55.3 11.3 15.4 6.9 28 29 A F H > S+ 0 0 112 1,-0.2 4,-4.2 2,-0.2 5,-0.4 0.888 111.0 61.1 -58.9 -39.1 13.5 12.3 7.3 29 30 A K H X S+ 0 0 20 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.933 107.5 42.9 -52.9 -47.8 11.4 11.3 10.2 30 31 A Q H X S+ 0 0 125 -4,-1.1 4,-1.8 2,-0.2 -1,-0.2 0.900 117.4 47.0 -65.9 -40.2 8.4 11.2 7.9 31 32 A I H X S+ 0 0 65 -4,-2.3 4,-3.6 1,-0.2 -2,-0.2 0.921 114.2 45.6 -68.0 -44.7 10.4 9.4 5.1 32 33 A I H X S+ 0 0 73 -4,-4.2 4,-1.8 2,-0.2 -1,-0.2 0.815 108.7 56.8 -68.9 -28.8 11.9 6.8 7.5 33 34 A L H X S+ 0 0 35 -4,-1.8 4,-1.8 -5,-0.4 -1,-0.2 0.963 114.7 40.4 -64.9 -44.9 8.5 6.2 9.2 34 35 A R H X S+ 0 0 145 -4,-1.8 4,-2.5 2,-0.2 5,-0.3 0.952 110.8 54.1 -66.0 -53.0 7.3 5.3 5.7 35 36 A V H X S+ 0 0 74 -4,-3.6 4,-2.0 1,-0.2 -1,-0.2 0.846 112.4 48.5 -52.6 -34.1 10.4 3.3 4.5 36 37 A L H X S+ 0 0 47 -4,-1.8 4,-2.1 -5,-0.2 -1,-0.2 0.891 109.3 48.6 -74.6 -40.1 10.0 1.2 7.7 37 38 A Q H X S+ 0 0 34 -4,-1.8 4,-1.3 -3,-0.2 -2,-0.2 0.868 117.1 43.6 -67.0 -39.6 6.2 0.5 7.3 38 39 A D H X S+ 0 0 57 -4,-2.5 4,-2.2 2,-0.2 3,-0.3 0.944 111.2 52.0 -71.3 -49.9 6.6 -0.5 3.7 39 40 A T H X S+ 0 0 61 -4,-2.0 4,-2.0 -5,-0.3 -2,-0.2 0.922 109.8 51.8 -52.5 -43.8 9.8 -2.6 4.3 40 41 A A H X S+ 0 0 14 -4,-2.1 4,-1.8 1,-0.2 -1,-0.3 0.872 107.1 53.0 -59.6 -40.9 7.9 -4.5 7.0 41 42 A R H X S+ 0 0 107 -4,-1.3 4,-3.4 -3,-0.3 5,-0.3 0.875 105.7 51.8 -66.4 -40.2 4.9 -5.2 4.6 42 43 A L H X>S+ 0 0 104 -4,-2.2 4,-3.7 1,-0.2 5,-0.5 0.988 110.0 50.4 -57.0 -56.4 7.1 -6.7 1.9 43 44 A I H <>S+ 0 0 59 -4,-2.0 5,-0.8 1,-0.2 4,-0.2 0.858 118.3 39.3 -48.7 -37.9 8.6 -9.0 4.5 44 45 A E H <5S+ 0 0 42 -4,-1.8 -1,-0.2 3,-0.2 -2,-0.2 0.810 119.8 44.3 -85.0 -28.2 5.1 -9.9 5.6 45 46 A D H <5S+ 0 0 96 -4,-3.4 -2,-0.2 1,-0.2 -3,-0.2 0.820 125.9 29.8 -84.2 -34.0 3.5 -10.1 2.2 46 47 A L T <5S- 0 0 122 -4,-3.7 -3,-0.2 -5,-0.3 -2,-0.2 0.356 102.3-130.3-106.6 4.5 6.2 -12.0 0.4 47 48 A E T < - 0 0 160 -5,-0.5 2,-0.2 -6,-0.2 -3,-0.2 0.932 27.0-158.3 44.2 61.5 7.2 -13.8 3.5 48 49 A I < - 0 0 45 -5,-0.8 -1,-0.2 -6,-0.2 2,-0.0 -0.491 11.7-130.0 -68.8 134.0 10.9 -13.0 3.1 49 50 A T > - 0 0 62 -2,-0.2 4,-2.3 1,-0.1 5,-0.1 -0.281 21.0-109.1 -77.0 168.0 13.0 -15.5 5.1 50 51 A E H > S+ 0 0 153 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.911 121.2 53.9 -64.8 -40.4 15.8 -14.4 7.5 51 52 A D H > S+ 0 0 115 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.870 108.9 47.4 -60.6 -38.5 18.4 -15.8 5.0 52 53 A E H > S+ 0 0 103 2,-0.2 4,-1.9 1,-0.2 3,-0.2 0.957 112.0 50.7 -68.2 -45.6 16.9 -13.7 2.2 53 54 A F H X S+ 0 0 73 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.893 113.5 43.8 -57.1 -45.9 16.8 -10.6 4.4 54 55 A W H X S+ 0 0 155 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.715 109.2 54.4 -77.7 -21.2 20.5 -11.0 5.5 55 56 A H H X S+ 0 0 133 -4,-1.6 4,-3.0 -3,-0.2 -1,-0.2 0.835 109.7 51.5 -75.8 -30.5 21.8 -11.8 2.0 56 57 A A H X S+ 0 0 56 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.942 108.9 48.4 -68.1 -48.2 20.1 -8.6 0.9 57 58 A V H X S+ 0 0 53 -4,-1.9 4,-0.7 1,-0.2 -2,-0.2 0.929 116.8 44.1 -57.5 -43.2 21.8 -6.6 3.7 58 59 A D H >X S+ 0 0 75 -4,-1.8 4,-1.9 2,-0.2 3,-0.8 0.891 109.8 53.1 -70.1 -39.6 25.1 -8.2 2.7 59 60 A Y H 3X S+ 0 0 35 -4,-3.0 4,-3.0 1,-0.3 5,-0.3 0.932 105.8 58.3 -56.9 -42.5 24.5 -7.7 -1.1 60 61 A L H 3X S+ 0 0 115 -4,-2.7 4,-1.3 1,-0.2 -1,-0.3 0.739 102.8 51.8 -59.3 -27.7 23.9 -4.1 -0.1 61 62 A N H S+ 0 0 13 -4,-3.0 5,-2.2 1,-0.2 4,-0.6 0.903 113.6 46.5 -65.5 -38.2 26.9 -2.9 -3.9 64 65 A G H ><5S+ 0 0 37 -4,-1.3 3,-0.5 -5,-0.3 -2,-0.2 0.947 110.5 50.3 -66.8 -50.1 28.1 -0.1 -1.7 65 66 A G H 3<5S+ 0 0 60 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.497 112.5 44.5 -69.4 -7.8 31.8 -1.1 -1.8 66 67 A R H 3<5S- 0 0 150 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.472 111.2-128.6-103.3 -13.4 32.1 -1.5 -5.6 67 68 A N T <<5 + 0 0 139 -4,-0.6 3,-0.3 -3,-0.5 -3,-0.2 0.879 64.7 135.5 67.2 46.4 30.2 1.8 -5.6 68 69 A E >< + 0 0 21 -5,-2.2 4,-2.2 -6,-0.2 5,-0.2 0.145 24.2 113.3-108.9 19.8 27.5 0.6 -8.1 69 70 A A H > S+ 0 0 62 -6,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.870 84.4 45.6 -59.4 -37.0 24.4 2.0 -6.4 70 71 A G H > S+ 0 0 24 -3,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.863 110.3 55.3 -74.4 -32.5 23.8 4.4 -9.2 71 72 A L H > S+ 0 0 34 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.838 109.4 46.6 -69.1 -30.5 24.5 1.6 -11.7 72 73 A L H X S+ 0 0 25 -4,-2.2 4,-2.7 2,-0.2 6,-0.3 0.889 107.7 53.4 -77.4 -40.9 21.8 -0.5 -10.1 73 74 A A H <>S+ 0 0 33 -4,-1.9 5,-1.8 1,-0.2 6,-1.4 0.902 113.0 49.1 -60.0 -34.5 19.1 2.3 -10.0 74 75 A A H ><5S+ 0 0 3 -4,-1.7 3,-1.0 4,-0.2 6,-0.2 0.906 111.2 46.9 -68.6 -43.4 19.9 2.6 -13.7 75 76 A G H 3<5S+ 0 0 0 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.811 109.1 53.9 -71.7 -29.1 19.6 -1.1 -14.3 76 77 A L T 3<5S- 0 0 83 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.425 116.2-113.2 -86.4 4.9 16.3 -1.4 -12.5 77 78 A G T <>5S+ 0 0 15 -3,-1.0 4,-2.4 171,-0.2 -3,-0.2 0.564 82.8 125.1 78.8 6.9 14.9 1.4 -14.6 78 79 A I H > S+ 0 0 18 -6,-1.4 4,-1.5 2,-0.2 3,-0.3 0.951 111.6 47.4 -68.7 -44.5 16.7 6.4 -13.3 80 81 A H H > S+ 0 0 43 -7,-0.3 4,-1.9 -6,-0.2 3,-0.3 0.945 107.8 58.3 -58.6 -45.1 14.5 6.2 -16.5 81 82 A F H X S+ 0 0 107 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.831 101.2 55.3 -52.9 -38.6 11.4 6.4 -14.2 82 83 A L H X S+ 0 0 101 -4,-1.5 4,-2.3 -3,-0.3 -1,-0.2 0.932 106.3 49.5 -64.5 -42.2 12.5 9.6 -12.8 83 84 A D H X S+ 0 0 25 -4,-1.5 4,-2.4 -3,-0.3 -1,-0.2 0.864 109.1 54.3 -64.3 -32.0 12.8 11.3 -16.2 84 85 A L H X S+ 0 0 78 -4,-1.9 4,-2.7 1,-0.2 -1,-0.2 0.923 111.4 43.5 -64.6 -42.1 9.3 10.0 -16.9 85 86 A L H X S+ 0 0 73 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.799 112.0 53.1 -72.3 -31.3 8.0 11.6 -13.8 86 87 A Q H X S+ 0 0 70 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.883 111.4 48.6 -71.5 -34.8 10.0 14.8 -14.6 87 88 A D H X S+ 0 0 46 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.930 109.6 49.1 -67.1 -49.0 8.3 14.7 -18.0 88 89 A A H X S+ 0 0 57 -4,-2.7 4,-1.6 1,-0.3 -1,-0.2 0.873 110.9 53.0 -60.7 -34.5 4.8 14.2 -16.7 89 90 A K H X S+ 0 0 119 -4,-1.8 4,-1.6 1,-0.2 -1,-0.3 0.882 108.5 48.8 -69.4 -34.7 5.5 17.1 -14.3 90 91 A D H <>S+ 0 0 13 -4,-1.6 5,-2.4 1,-0.2 4,-0.3 0.827 102.8 61.8 -74.6 -27.7 6.5 19.3 -17.2 91 92 A A H ><5S+ 0 0 77 -4,-2.2 3,-1.3 3,-0.2 -1,-0.2 0.952 105.8 47.6 -61.8 -43.4 3.5 18.4 -19.1 92 93 A E H 3<5S+ 0 0 179 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.917 111.1 48.0 -62.0 -45.9 1.3 19.9 -16.4 93 94 A A T 3<5S- 0 0 73 -4,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.378 115.1-119.8 -76.9 7.3 3.4 23.1 -16.1 94 95 A G T < 5 + 0 0 60 -3,-1.3 2,-1.3 -4,-0.3 -3,-0.2 0.751 62.1 149.3 61.5 28.3 3.1 23.3 -19.9 95 96 A L < + 0 0 42 -5,-2.4 2,-1.7 -6,-0.1 -1,-0.2 -0.513 17.9 175.9 -91.7 66.4 6.9 23.1 -20.4 96 97 A G - 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