==== 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 11-DEC-99 1DLM . COMPND 2 MOLECULE: CATECHOL 1,2-DIOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER SP.; . AUTHOR M.W.VETTING,D.H.OHLENDORF . 618 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26689.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 400 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 78 12.6 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 . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 41 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 136 22.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 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 2 2 2 0 2 0 0 0 0 1 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 6 4 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 PARALLEL BRIDGES PER LADDER . 5 2 2 0 4 2 2 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 . 4 2 0 2 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 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 3 A V 0 0 77 0, 0.0 2,-0.5 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 122.8 0.6 101.0 114.7 2 4 A K + 0 0 184 1,-0.1 42,-0.0 396,-0.1 43,-0.0 -0.865 360.0 126.1-127.6 98.6 3.6 98.8 115.3 3 5 A I > + 0 0 22 -2,-0.5 3,-1.6 2,-0.1 6,-0.5 0.435 46.6 93.6-128.3 -5.7 2.9 95.3 116.8 4 6 A F T 3 S+ 0 0 20 1,-0.3 6,-0.2 -3,-0.2 37,-0.1 0.904 87.3 50.1 -56.6 -44.0 4.6 93.0 114.4 5 7 A N T 3 S+ 0 0 144 4,-0.1 -1,-0.3 36,-0.1 2,-0.1 0.476 88.3 109.1 -78.1 2.0 7.8 92.9 116.4 6 8 A T S <> S- 0 0 50 -3,-1.6 4,-2.2 1,-0.1 3,-0.2 -0.391 79.6-120.3 -76.1 156.6 6.0 92.1 119.7 7 9 A Q H > S+ 0 0 123 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.846 111.3 62.6 -62.5 -34.1 6.3 88.7 121.2 8 10 A D H > S+ 0 0 120 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.917 109.0 38.1 -59.4 -46.5 2.6 88.3 120.9 9 11 A V H > S+ 0 0 0 -6,-0.5 4,-2.7 2,-0.2 -2,-0.2 0.934 115.7 53.2 -72.1 -44.6 2.6 88.5 117.1 10 12 A Q H X S+ 0 0 53 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.891 112.5 43.5 -57.6 -43.6 5.8 86.5 116.7 11 13 A D H X S+ 0 0 68 -4,-2.8 4,-2.1 2,-0.2 3,-0.3 0.924 111.0 56.1 -68.9 -41.2 4.6 83.6 118.8 12 14 A F H X S+ 0 0 23 -4,-1.7 4,-3.0 -5,-0.3 5,-0.3 0.920 104.1 53.9 -54.2 -46.8 1.2 83.8 117.1 13 15 A L H X S+ 0 0 0 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.877 108.1 49.5 -57.1 -38.5 3.0 83.4 113.7 14 16 A R H <>S+ 0 0 95 -4,-1.3 5,-1.7 -3,-0.3 6,-0.7 0.862 112.7 48.0 -70.6 -33.2 4.7 80.2 114.9 15 17 A V H ><5S+ 0 0 49 -4,-2.1 3,-1.7 2,-0.2 -2,-0.2 0.944 111.2 48.1 -70.3 -49.2 1.4 78.8 116.1 16 18 A A H 3<5S+ 0 0 0 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.824 109.6 54.9 -60.3 -32.8 -0.5 79.6 112.9 17 19 A S T 3<5S- 0 0 0 -4,-1.6 -1,-0.3 -5,-0.3 16,-0.2 0.504 110.4-124.4 -79.7 -5.4 2.3 78.0 110.9 18 20 A G T X 5 + 0 0 0 -3,-1.7 3,-0.7 -4,-0.2 -3,-0.2 0.641 66.9 139.4 71.4 13.1 2.0 74.8 113.0 19 21 A L T 3 - 0 0 59 497,-3.1 4,-2.4 1,-0.1 3,-0.2 -0.908 36.3-154.3-108.9 112.8 5.0 68.5 106.7 26 28 A P H > S+ 0 0 99 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.782 95.4 54.5 -53.8 -32.8 8.1 70.4 108.0 27 29 A R H > S+ 0 0 64 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.936 109.8 46.3 -69.4 -45.5 8.8 71.8 104.5 28 30 A V H > S+ 0 0 34 -3,-0.2 4,-3.1 1,-0.2 5,-0.2 0.936 112.9 49.4 -61.6 -47.3 5.3 73.2 104.1 29 31 A K H X S+ 0 0 19 -4,-2.4 4,-3.0 493,-0.3 5,-0.2 0.912 107.6 55.8 -58.4 -43.8 5.4 74.8 107.6 30 32 A Q H X S+ 0 0 96 -4,-2.1 4,-1.4 -5,-0.2 -1,-0.2 0.896 113.3 40.7 -55.3 -43.9 8.8 76.3 106.9 31 33 A I H X S+ 0 0 35 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.937 114.1 51.3 -72.4 -47.7 7.4 78.0 103.8 32 34 A I H X S+ 0 0 28 -4,-3.1 4,-2.8 1,-0.2 5,-0.3 0.916 107.9 53.5 -55.9 -45.9 4.1 79.0 105.4 33 35 A H H X S+ 0 0 46 -4,-3.0 4,-2.3 -5,-0.2 -1,-0.2 0.921 111.6 45.3 -55.4 -47.8 5.9 80.6 108.3 34 36 A R H X S+ 0 0 51 -4,-1.4 4,-2.5 -5,-0.2 -1,-0.2 0.908 113.5 48.6 -63.8 -45.5 8.0 82.7 106.1 35 37 A V H X S+ 0 0 39 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.936 113.6 46.0 -62.8 -46.8 5.2 83.8 103.8 36 38 A L H X S+ 0 0 3 -4,-2.8 4,-3.4 -5,-0.2 5,-0.3 0.909 111.5 53.2 -62.1 -43.3 2.9 84.8 106.8 37 39 A S H X S+ 0 0 17 -4,-2.3 4,-2.6 -5,-0.3 5,-0.2 0.963 112.2 44.0 -55.7 -54.1 5.8 86.6 108.5 38 40 A D H X S+ 0 0 31 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.914 117.0 45.4 -59.3 -45.7 6.5 88.7 105.4 39 41 A L H X S+ 0 0 52 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.938 112.3 50.1 -65.0 -47.6 2.8 89.4 104.7 40 42 A Y H X S+ 0 0 0 -4,-3.4 4,-1.4 1,-0.2 -1,-0.2 0.927 115.7 44.6 -55.0 -44.8 2.0 90.3 108.3 41 43 A K H X S+ 0 0 89 -4,-2.6 4,-3.0 -5,-0.3 -1,-0.2 0.899 111.2 53.2 -67.6 -38.6 5.0 92.6 108.3 42 44 A A H X S+ 0 0 2 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.895 104.6 55.5 -62.9 -40.1 4.0 94.0 104.9 43 45 A I H <>S+ 0 0 6 -4,-3.0 5,-2.1 2,-0.2 4,-0.3 0.886 113.1 43.5 -60.0 -36.2 0.5 94.8 106.2 44 46 A E H ><5S+ 0 0 28 -4,-1.4 3,-1.1 -5,-0.2 -2,-0.2 0.972 113.6 46.7 -74.8 -53.9 2.2 96.8 108.9 45 47 A D H 3<5S+ 0 0 84 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.856 122.7 36.3 -56.8 -38.3 4.8 98.6 106.9 46 48 A L T 3<5S- 0 0 23 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.414 104.9-129.5 -95.1 0.5 2.3 99.6 104.2 47 49 A N T < 5 - 0 0 96 -3,-1.1 2,-0.5 -4,-0.3 -3,-0.2 0.950 30.5-163.9 49.3 57.7 -0.5 100.1 106.7 48 50 A I < - 0 0 19 -5,-2.1 -1,-0.2 -6,-0.2 2,-0.0 -0.623 9.7-138.4 -75.1 122.7 -2.9 97.9 104.7 49 51 A T > - 0 0 64 -2,-0.5 4,-3.0 -3,-0.2 5,-0.1 -0.302 20.1-111.1 -77.2 165.0 -6.5 98.5 105.9 50 52 A S H > S+ 0 0 17 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.903 120.8 56.2 -62.1 -41.4 -9.1 95.8 106.5 51 53 A D H > S+ 0 0 69 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.914 111.5 43.3 -56.5 -42.9 -11.0 97.1 103.5 52 54 A E H > S+ 0 0 55 2,-0.2 4,-1.8 1,-0.2 3,-0.4 0.937 112.8 52.2 -69.0 -45.3 -7.8 96.7 101.4 53 55 A Y H X S+ 0 0 31 -4,-3.0 4,-1.8 1,-0.2 -2,-0.2 0.928 109.7 48.1 -56.2 -48.9 -7.1 93.3 102.9 54 56 A W H X S+ 0 0 13 -4,-3.2 4,-2.3 1,-0.2 -1,-0.2 0.756 106.4 56.7 -66.9 -23.3 -10.6 91.9 102.1 55 57 A A H X S+ 0 0 59 -4,-1.1 4,-2.3 -3,-0.4 -1,-0.2 0.892 107.8 50.3 -71.2 -37.8 -10.5 93.2 98.5 56 58 A G H X S+ 0 0 36 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.880 110.5 48.6 -65.7 -38.9 -7.3 91.2 98.2 57 59 A V H X S+ 0 0 13 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.916 110.8 49.5 -67.9 -43.4 -9.0 88.1 99.6 58 60 A A H X S+ 0 0 25 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.906 108.2 55.7 -60.9 -40.9 -12.0 88.6 97.3 59 61 A Y H X S+ 0 0 38 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.895 104.4 53.4 -57.9 -43.2 -9.5 88.9 94.4 60 62 A L H X S+ 0 0 72 -4,-1.7 4,-2.1 2,-0.2 5,-0.3 0.890 107.6 48.5 -62.5 -40.8 -8.0 85.6 95.3 61 63 A N H X S+ 0 0 23 -4,-1.7 4,-2.4 1,-0.2 316,-0.2 0.924 113.2 51.0 -63.6 -39.4 -11.3 83.7 95.2 62 64 A Q H X S+ 0 0 79 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.907 107.7 51.5 -60.3 -47.2 -11.9 85.4 91.9 63 65 A L H <>S+ 0 0 13 -4,-2.8 5,-2.6 1,-0.2 6,-0.3 0.940 115.8 39.7 -58.0 -51.6 -8.5 84.3 90.5 64 66 A G H ><5S+ 0 0 0 -4,-2.1 3,-1.1 1,-0.2 -1,-0.2 0.825 109.7 61.3 -69.2 -32.0 -9.0 80.7 91.4 65 67 A A H 3<5S+ 0 0 50 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.875 111.7 38.7 -61.5 -37.9 -12.7 80.9 90.3 66 68 A N T 3<5S- 0 0 84 -4,-1.9 -1,-0.3 -3,-0.2 -2,-0.2 0.288 110.0-124.5 -94.4 8.4 -11.6 81.8 86.8 67 69 A Q T < 5 + 0 0 113 -3,-1.1 3,-0.2 304,-0.2 -3,-0.2 0.864 69.4 133.2 51.6 40.9 -8.6 79.3 86.9 68 70 A E >>< + 0 0 13 -5,-2.6 4,-2.4 -6,-0.2 3,-1.4 0.211 26.3 106.4-106.1 15.7 -6.2 82.2 86.1 69 71 A A H 3> S+ 0 0 7 -6,-0.3 4,-2.0 1,-0.3 -1,-0.2 0.896 84.2 48.7 -60.1 -39.2 -3.5 81.6 88.7 70 72 A G H 34 S+ 0 0 10 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.473 111.9 50.2 -79.4 -1.8 -1.2 80.2 86.0 71 73 A L H <> S+ 0 0 31 -3,-1.4 4,-1.1 2,-0.1 -2,-0.2 0.757 111.6 45.3-101.2 -37.1 -1.9 83.2 83.8 72 74 A L H X S+ 0 0 15 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.882 103.9 67.2 -71.5 -39.6 -1.3 85.9 86.5 73 75 A S H ><>S+ 0 0 6 -4,-2.0 5,-1.6 -5,-0.3 3,-0.7 0.937 105.3 38.8 -47.1 -60.2 1.9 84.1 87.5 74 76 A P H >45S+ 0 0 4 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 0.876 112.8 59.7 -62.3 -31.7 3.8 84.8 84.3 75 77 A G H 3<5S+ 0 0 0 -4,-1.1 -2,-0.2 1,-0.3 -3,-0.1 0.804 104.7 47.8 -64.7 -29.9 2.2 88.2 84.2 76 78 A L T <<5S- 0 0 13 -4,-2.1 -1,-0.3 -3,-0.7 -3,-0.1 0.199 122.5-109.2 -95.5 16.5 3.8 89.1 87.6 77 79 A G T <>5S+ 0 0 0 -3,-1.6 4,-2.4 174,-0.3 5,-0.2 0.409 83.1 122.6 76.4 0.4 7.1 87.7 86.3 78 80 A F H > S+ 0 0 5 -6,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.906 114.9 41.9 -50.6 -46.6 7.7 82.2 85.3 80 82 A H H > S+ 0 0 29 -6,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.851 110.8 56.6 -70.7 -35.7 10.5 84.3 83.9 81 83 A Y H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.893 105.8 51.5 -62.7 -41.0 12.2 84.7 87.4 82 84 A L H X S+ 0 0 4 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.889 109.3 50.1 -64.3 -38.7 12.3 81.0 87.7 83 85 A D H X S+ 0 0 13 -4,-1.4 4,-2.6 -5,-0.2 -2,-0.2 0.912 107.0 54.9 -65.7 -40.9 14.0 80.7 84.3 84 86 A M H X S+ 0 0 34 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.894 107.8 49.4 -58.5 -39.6 16.5 83.3 85.3 85 87 A R H X S+ 0 0 34 -4,-1.9 4,-2.6 1,-0.2 -1,-0.2 0.953 109.4 52.1 -64.1 -47.3 17.4 81.2 88.3 86 88 A M H X S+ 0 0 22 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.878 110.3 48.1 -56.7 -39.1 17.8 78.2 86.0 87 89 A D H X S+ 0 0 37 -4,-2.6 4,-3.2 2,-0.2 -1,-0.2 0.913 109.7 52.2 -67.7 -42.1 20.1 80.1 83.7 88 90 A A H X S+ 0 0 25 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.913 111.2 49.0 -58.4 -41.9 22.2 81.3 86.7 89 91 A E H X S+ 0 0 82 -4,-2.6 4,-1.5 2,-0.2 -2,-0.2 0.950 112.7 45.2 -64.1 -51.2 22.4 77.7 87.8 90 92 A D H <>S+ 0 0 2 -4,-2.6 5,-2.4 1,-0.2 3,-0.4 0.926 112.4 53.1 -59.7 -42.5 23.5 76.4 84.4 91 93 A A H ><5S+ 0 0 70 -4,-3.2 3,-1.9 1,-0.3 -1,-0.2 0.942 106.9 51.0 -57.6 -47.6 25.9 79.3 84.2 92 94 A A H 3<5S+ 0 0 77 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.803 111.0 51.3 -60.5 -26.5 27.5 78.4 87.5 93 95 A L T 3<5S- 0 0 92 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.393 116.2-112.9 -91.3 2.1 27.8 74.9 86.2 94 96 A G T < 5 + 0 0 69 -3,-1.9 2,-0.7 -4,-0.4 -3,-0.2 0.722 68.8 142.4 74.6 20.1 29.6 75.8 83.0 95 97 A I < - 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