==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-MAY-09 3HJ8 . COMPND 2 MOLECULE: CATECHOL 1,2-DIOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS OPACUS; . AUTHOR I.MATERA,M.FERRARONI,F.BRIGANTI,A.SCOZZAFAVA . 257 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14536.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 37 14.4 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 . 4 1.6 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 0.4 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 . 20 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 21.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 1 0 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 . 1 3 0 0 3 0 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 . 3 1 0 2 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 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 24 A R 0 0 153 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 75.0 14.3 -9.4 38.3 2 25 A A + 0 0 109 1,-0.0 2,-0.3 2,-0.0 0, 0.0 -0.431 360.0 167.8 -79.3 133.0 13.8 -5.7 37.5 3 26 A T - 0 0 140 -2,-0.2 2,-0.3 2,-0.0 -1,-0.0 -0.918 17.1-166.9-138.4 159.8 15.1 -2.9 39.8 4 27 A A - 0 0 82 -2,-0.3 2,-1.1 2,-0.1 -2,-0.0 -0.972 30.4-120.3-141.1 153.6 15.7 0.9 39.8 5 28 A D + 0 0 166 -2,-0.3 2,-0.5 2,-0.0 -2,-0.0 -0.603 52.5 151.8 -96.1 74.0 17.6 3.2 42.2 6 29 A T - 0 0 67 -2,-1.1 -2,-0.1 4,-0.0 0, 0.0 -0.913 41.4-132.0-103.6 123.0 14.7 5.4 43.3 7 30 A S >> - 0 0 59 -2,-0.5 4,-2.1 1,-0.1 3,-0.6 -0.408 23.0-114.5 -69.3 149.2 15.0 6.9 46.8 8 31 A P H 3> S+ 0 0 114 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.843 117.7 60.3 -49.1 -36.7 11.9 6.6 49.0 9 32 A E H 3> S+ 0 0 154 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.881 106.7 44.4 -58.2 -45.4 11.7 10.5 48.8 10 33 A R H <> S+ 0 0 155 -3,-0.6 4,-2.7 2,-0.2 3,-0.3 0.958 113.9 48.2 -65.9 -51.4 11.3 10.4 45.0 11 34 A L H X S+ 0 0 109 -4,-2.1 4,-3.7 1,-0.2 5,-0.2 0.894 109.9 53.8 -57.8 -43.3 8.8 7.5 45.0 12 35 A A H X S+ 0 0 59 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.864 110.4 46.4 -58.1 -40.5 6.7 9.3 47.7 13 36 A A H X S+ 0 0 45 -4,-1.4 4,-2.2 -3,-0.3 -2,-0.2 0.919 115.5 45.5 -70.6 -42.6 6.6 12.4 45.6 14 37 A I H X S+ 0 0 81 -4,-2.7 4,-3.1 2,-0.2 5,-0.2 0.920 114.4 48.6 -61.9 -47.2 5.7 10.4 42.5 15 38 A A H X S+ 0 0 34 -4,-3.7 4,-3.0 2,-0.2 5,-0.4 0.937 110.3 51.6 -60.2 -49.0 3.1 8.4 44.4 16 39 A K H X S+ 0 0 161 -4,-2.5 4,-2.1 -5,-0.2 5,-0.2 0.919 115.4 41.7 -52.5 -49.1 1.6 11.6 45.9 17 40 A D H X S+ 0 0 118 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.907 116.8 46.9 -68.1 -42.9 1.3 13.2 42.4 18 41 A A H X S+ 0 0 49 -4,-3.1 4,-1.8 2,-0.2 -2,-0.2 0.928 118.9 39.5 -64.3 -47.0 -0.0 10.0 40.7 19 42 A L H X S+ 0 0 103 -4,-3.0 4,-2.7 -5,-0.2 -2,-0.2 0.893 115.3 51.2 -74.5 -41.0 -2.6 9.2 43.3 20 43 A G H X S+ 0 0 29 -4,-2.1 4,-2.6 -5,-0.4 -1,-0.2 0.892 110.3 51.4 -57.8 -43.0 -3.7 12.8 43.9 21 44 A A H X S+ 0 0 48 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.904 112.0 44.5 -64.5 -46.2 -4.2 13.2 40.2 22 45 A L H X S+ 0 0 102 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.942 112.8 51.9 -61.0 -48.8 -6.3 10.1 39.8 23 46 A N H X S+ 0 0 90 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.883 108.4 52.0 -60.3 -38.6 -8.3 11.1 42.9 24 47 A D H X S+ 0 0 98 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.882 105.7 53.9 -61.8 -43.5 -8.8 14.6 41.4 25 48 A V H X S+ 0 0 74 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.821 108.9 50.9 -57.8 -33.0 -10.2 13.1 38.1 26 49 A I H X>S+ 0 0 60 -4,-1.6 5,-2.2 2,-0.2 4,-1.0 0.954 113.1 43.1 -71.3 -48.2 -12.6 11.1 40.3 27 50 A L H <5S+ 0 0 136 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.812 114.4 54.0 -63.3 -33.3 -13.8 14.3 42.1 28 51 A K H <5S+ 0 0 163 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.943 117.6 30.7 -66.7 -50.7 -13.9 16.1 38.8 29 52 A H H <5S- 0 0 128 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.417 106.6-115.8 -96.8 2.3 -16.1 13.8 36.9 30 53 A G T <5 - 0 0 48 -4,-1.0 2,-0.4 1,-0.2 -3,-0.2 0.982 34.0-154.2 59.6 57.2 -18.2 12.5 39.8 31 54 A V < - 0 0 55 -5,-2.2 -1,-0.2 -6,-0.1 2,-0.0 -0.520 14.3-144.8 -65.8 118.0 -16.9 8.9 39.4 32 55 A T > - 0 0 69 -2,-0.4 4,-1.6 -3,-0.1 5,-0.1 -0.282 19.7-107.1 -82.7 171.6 -19.8 6.8 40.9 33 56 A Y H > S+ 0 0 162 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.882 118.4 52.4 -65.8 -43.1 -19.5 3.6 42.8 34 57 A P H > S+ 0 0 75 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.951 111.0 47.8 -58.5 -45.8 -20.8 1.4 40.0 35 58 A E H > S+ 0 0 105 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.807 108.8 55.6 -58.1 -37.9 -18.2 2.9 37.7 36 59 A Y H X S+ 0 0 96 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.889 106.2 49.7 -61.6 -40.7 -15.6 2.3 40.4 37 60 A R H X S+ 0 0 153 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.874 109.9 52.1 -65.3 -34.1 -16.6 -1.4 40.5 38 61 A V H X S+ 0 0 104 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.892 110.1 48.1 -68.0 -40.4 -16.2 -1.5 36.7 39 62 A F H X S+ 0 0 107 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.887 111.8 49.6 -66.2 -43.1 -12.7 0.0 37.0 40 63 A K H X S+ 0 0 109 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.915 112.7 46.3 -60.6 -45.8 -11.7 -2.5 39.7 41 64 A Q H X S+ 0 0 97 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.895 111.3 53.0 -67.0 -37.0 -12.9 -5.5 37.6 42 65 A W H X S+ 0 0 29 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.836 105.8 52.3 -67.2 -36.5 -11.2 -4.1 34.5 43 66 A L H X S+ 0 0 61 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.864 111.1 48.7 -65.3 -37.3 -7.8 -3.8 36.3 44 67 A I H X S+ 0 0 77 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.954 111.9 49.4 -62.5 -51.4 -8.2 -7.5 37.4 45 68 A D H X S+ 0 0 44 -4,-2.7 4,-2.1 1,-0.2 6,-0.2 0.902 105.6 57.2 -51.8 -50.3 -9.1 -8.4 33.7 46 69 A V H <>S+ 0 0 0 -4,-2.7 5,-2.8 1,-0.2 6,-0.3 0.928 113.2 39.0 -47.7 -51.8 -6.0 -6.6 32.4 47 70 A G H ><5S+ 0 0 40 -4,-1.5 3,-1.1 1,-0.2 -1,-0.2 0.848 113.5 55.0 -71.8 -34.4 -3.7 -8.7 34.5 48 71 A E H 3<5S+ 0 0 154 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.759 110.0 48.1 -67.8 -25.4 -5.6 -11.9 34.0 49 72 A G T 3<5S- 0 0 49 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.358 112.9-118.6 -92.3 2.4 -5.3 -11.4 30.2 50 73 A G T < 5S+ 0 0 57 -3,-1.1 4,-0.3 -5,-0.1 -3,-0.2 0.817 73.5 132.4 60.7 32.8 -1.5 -10.7 30.4 51 74 A E >< + 0 0 19 -5,-2.8 4,-2.9 -6,-0.2 5,-0.3 0.179 28.5 101.4-106.3 19.9 -2.1 -7.2 29.0 52 75 A W H > S+ 0 0 99 -6,-0.3 4,-2.5 2,-0.2 5,-0.3 0.948 87.1 45.6 -65.0 -46.9 -0.1 -5.0 31.4 53 76 A P H > S+ 0 0 76 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.946 116.7 47.1 -60.1 -42.3 2.8 -4.7 28.9 54 77 A L H > S+ 0 0 14 -4,-0.3 4,-2.4 2,-0.2 5,-0.2 0.949 115.3 42.9 -61.2 -51.1 0.3 -3.9 26.1 55 78 A F H X S+ 0 0 29 -4,-2.9 4,-2.4 2,-0.2 5,-0.2 0.910 117.0 47.7 -63.9 -42.9 -1.8 -1.4 28.0 56 79 A L H X>S+ 0 0 74 -4,-2.5 4,-3.0 -5,-0.3 5,-1.7 0.958 113.2 46.0 -65.5 -49.7 1.3 0.4 29.5 57 80 A D H <5S+ 0 0 31 -4,-2.6 5,-0.3 -5,-0.3 -2,-0.2 0.901 115.6 47.4 -61.1 -41.7 3.2 0.6 26.2 58 81 A V H <5S+ 0 0 6 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.926 129.2 20.1 -63.8 -44.6 0.1 1.9 24.3 59 82 A F H <5S+ 0 0 55 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.623 133.8 23.6-107.5 -10.7 -0.9 4.5 26.9 60 83 A I T >X5S+ 0 0 91 -4,-3.0 3,-1.3 -5,-0.2 4,-0.7 0.690 98.0 75.5-127.8 -41.0 2.1 5.4 29.1 61 84 A E H 3> S+ 0 0 47 -5,-0.3 4,-2.4 165,-0.3 -1,-0.3 0.899 100.7 49.3 -57.1 -36.9 5.4 7.7 25.1 63 86 A S H <> S+ 0 0 64 -3,-1.3 4,-1.3 2,-0.2 -1,-0.2 0.772 107.2 54.5 -72.5 -27.9 5.9 9.9 28.1 64 87 A V H X S+ 0 0 92 -4,-0.7 4,-1.6 -3,-0.4 -1,-0.2 0.840 112.2 42.9 -72.8 -36.8 8.8 7.8 29.3 65 88 A E H X S+ 0 0 17 -4,-2.0 4,-3.0 2,-0.2 -2,-0.2 0.887 107.6 60.7 -75.3 -39.5 10.5 8.2 26.0 66 89 A E H X S+ 0 0 116 -4,-2.4 4,-1.1 -5,-0.3 -2,-0.2 0.860 104.3 50.7 -55.2 -35.9 9.6 11.9 25.9 67 90 A V H >X S+ 0 0 79 -4,-1.3 3,-1.0 2,-0.2 4,-0.8 0.983 112.4 44.7 -61.6 -54.5 11.6 12.2 29.1 68 91 A L H 3< S+ 0 0 85 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.795 102.9 68.5 -59.4 -32.3 14.6 10.4 27.5 69 92 A A H >< S+ 0 0 32 -4,-3.0 3,-1.3 1,-0.2 -1,-0.2 0.857 94.0 56.9 -52.7 -43.6 14.2 12.5 24.4 70 93 A R H << S+ 0 0 199 -4,-1.1 -1,-0.2 -3,-1.0 -2,-0.2 0.906 105.0 50.1 -54.4 -49.3 15.3 15.7 26.4 71 94 A S T 3< S+ 0 0 78 -4,-0.8 2,-0.4 -3,-0.2 -1,-0.3 0.298 103.0 84.2 -75.9 10.7 18.6 14.1 27.4 72 95 A R < + 0 0 27 -3,-1.3 5,-0.0 1,-0.1 182,-0.0 -0.922 43.5 178.1-128.5 144.2 19.3 13.1 23.7 73 96 A K + 0 0 164 -2,-0.4 3,-0.1 2,-0.0 -1,-0.1 0.568 64.1 77.7-114.5 -18.7 20.8 14.8 20.6 74 97 A G S S- 0 0 9 1,-0.2 180,-0.2 178,-0.0 3,-0.1 0.210 95.6 -25.3 -76.6-162.1 20.7 12.0 18.1 75 98 A T S S- 0 0 10 178,-1.8 -1,-0.2 1,-0.1 180,-0.1 -0.214 81.2 -94.0 -48.9 132.3 18.0 10.3 16.0 76 99 A M - 0 0 78 -3,-0.1 137,-0.2 157,-0.1 2,-0.1 -0.186 43.2-141.9 -52.1 136.5 14.5 10.7 17.5 77 100 A G - 0 0 2 135,-0.1 135,-0.3 -3,-0.1 2,-0.3 -0.424 16.5-171.0 -91.5 171.7 13.5 7.8 19.7 78 101 A S - 0 0 3 133,-1.7 133,-0.1 -2,-0.1 152,-0.1 -0.922 39.4 -63.5-149.2 173.8 10.1 6.2 20.0 79 102 A I - 0 0 5 -2,-0.3 -17,-0.1 1,-0.1 -22,-0.0 -0.158 34.3-135.1 -57.8 150.6 8.6 3.6 22.3 80 103 A E - 0 0 67 1,-0.1 3,-0.3 131,-0.1 -1,-0.1 0.912 35.5-154.2 -67.4 -43.8 9.8 0.0 22.4 81 104 A G - 0 0 4 1,-0.2 3,-0.4 2,-0.1 -1,-0.1 -0.278 32.8 -80.1 79.5 175.6 6.4 -1.6 22.4 82 105 A P S S+ 0 0 36 0, 0.0 -1,-0.2 0, 0.0 -28,-0.1 0.449 112.9 76.6 -90.9 -1.1 5.8 -5.1 23.9 83 106 A Y + 0 0 26 -3,-0.3 2,-0.2 48,-0.1 -2,-0.1 0.258 61.4 121.4-104.2 13.5 7.1 -7.1 20.9 84 107 A Y - 0 0 42 -3,-0.4 2,-0.4 47,-0.0 -3,-0.0 -0.510 36.6-173.8 -77.2 139.9 10.8 -6.8 21.3 85 108 A I - 0 0 30 -2,-0.2 3,-0.4 0, 0.0 2,-0.1 -0.994 17.6-131.7-135.8 132.2 13.0 -9.9 21.7 86 109 A E S S+ 0 0 127 -2,-0.4 0, 0.0 1,-0.2 0, 0.0 -0.304 80.5 30.4 -73.3 160.1 16.7 -10.0 22.4 87 110 A N + 0 0 138 1,-0.2 -1,-0.2 -2,-0.1 3,-0.1 0.799 68.6 177.2 59.6 38.7 19.3 -12.1 20.5 88 111 A S - 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