==== 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-DEC-99 1DLT . 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) . 26731.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 394 63.8 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 . 79 12.8 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 . 39 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 134 21.7 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 2 2 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 . 8 0 2 0 3 3 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 . 2 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 75 0, 0.0 2,-0.4 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 124.8 1.0 101.0 114.9 2 4 A K + 0 0 184 1,-0.1 43,-0.0 2,-0.1 42,-0.0 -0.848 360.0 125.2-134.0 98.9 4.1 98.8 115.5 3 5 A I > + 0 0 24 -2,-0.4 3,-1.3 2,-0.1 6,-0.4 0.368 44.7 97.4-130.1 -3.3 3.5 95.4 117.0 4 6 A F T 3 S+ 0 0 17 1,-0.3 6,-0.1 -3,-0.1 37,-0.1 0.889 86.9 48.5 -57.4 -39.9 5.2 93.1 114.5 5 7 A N T 3 S+ 0 0 137 4,-0.1 -1,-0.3 36,-0.1 -2,-0.1 0.576 88.2 107.8 -80.9 -5.6 8.3 92.9 116.6 6 8 A T S <> S- 0 0 51 -3,-1.3 4,-2.2 1,-0.1 5,-0.2 -0.249 80.4-116.4 -68.5 160.4 6.7 92.2 119.9 7 9 A Q H > S+ 0 0 128 1,-0.2 4,-3.3 2,-0.2 5,-0.4 0.867 112.5 61.3 -61.9 -38.6 6.9 88.7 121.5 8 10 A D H > S+ 0 0 116 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.912 110.5 37.9 -57.9 -45.0 3.1 88.3 121.2 9 11 A V H > S+ 0 0 0 -6,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.905 117.1 51.6 -73.3 -40.8 3.1 88.6 117.4 10 12 A Q H X S+ 0 0 52 -4,-2.2 4,-1.1 2,-0.2 -2,-0.2 0.903 114.2 42.6 -62.8 -41.7 6.4 86.6 117.0 11 13 A D H X S+ 0 0 77 -4,-3.3 4,-2.2 2,-0.2 3,-0.4 0.919 111.4 55.9 -70.1 -41.2 5.1 83.7 119.1 12 14 A F H X S+ 0 0 23 -4,-1.8 4,-3.2 -5,-0.4 5,-0.3 0.912 103.5 54.8 -54.8 -45.0 1.8 83.9 117.4 13 15 A L H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.864 107.5 50.2 -59.4 -34.8 3.5 83.4 114.0 14 16 A R H <>S+ 0 0 102 -4,-1.1 5,-1.9 -3,-0.4 6,-0.5 0.923 112.5 46.3 -72.2 -38.7 5.2 80.3 115.3 15 17 A V H ><5S+ 0 0 57 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.946 111.6 50.2 -65.1 -50.1 1.9 78.9 116.5 16 18 A A H 3<5S+ 0 0 0 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.851 109.5 52.6 -56.2 -36.5 -0.0 79.7 113.3 17 19 A S T 3<5S- 0 0 0 -4,-1.6 -1,-0.3 -5,-0.3 16,-0.2 0.444 111.4-122.0 -80.3 -2.0 2.8 78.1 111.3 18 20 A G T < 5 + 0 0 0 -3,-1.9 3,-0.3 -4,-0.2 -3,-0.2 0.636 66.4 142.2 71.2 13.6 2.5 74.9 113.3 19 21 A L S - 0 0 62 497,-2.5 4,-2.5 1,-0.1 5,-0.2 -0.892 36.6-156.1-104.9 111.3 5.4 68.6 106.9 26 28 A P H > S+ 0 0 98 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.838 94.3 55.5 -54.9 -36.3 8.4 70.6 108.3 27 29 A R H > S+ 0 0 65 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.914 109.5 45.9 -64.8 -43.7 9.3 71.9 104.8 28 30 A V H > S+ 0 0 38 -3,-0.2 4,-3.1 1,-0.2 5,-0.2 0.937 112.6 50.5 -65.5 -41.9 5.8 73.3 104.4 29 31 A K H X S+ 0 0 18 -4,-2.5 4,-2.8 493,-0.3 -2,-0.2 0.893 108.3 53.9 -62.5 -37.5 5.9 74.8 107.9 30 32 A Q H X S+ 0 0 96 -4,-2.3 4,-1.6 -5,-0.2 -1,-0.2 0.928 113.5 41.2 -61.4 -47.7 9.3 76.4 107.1 31 33 A I H X S+ 0 0 36 -4,-2.0 4,-3.1 2,-0.2 5,-0.3 0.952 115.2 49.8 -67.1 -49.5 7.9 78.1 104.0 32 34 A I H X S+ 0 0 30 -4,-3.1 4,-3.3 1,-0.2 5,-0.3 0.927 108.9 53.0 -56.6 -47.2 4.6 79.1 105.6 33 35 A H H X S+ 0 0 43 -4,-2.8 4,-2.0 -5,-0.2 -1,-0.2 0.903 112.7 44.2 -56.0 -43.1 6.4 80.6 108.6 34 36 A R H X S+ 0 0 51 -4,-1.6 4,-2.8 -5,-0.2 5,-0.2 0.954 115.1 47.4 -67.5 -48.7 8.6 82.8 106.4 35 37 A V H X S+ 0 0 36 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.924 113.9 47.2 -60.8 -42.6 5.8 83.8 104.1 36 38 A L H X S+ 0 0 4 -4,-3.3 4,-2.9 -5,-0.3 5,-0.2 0.907 111.8 51.1 -66.3 -39.2 3.5 84.7 107.0 37 39 A S H X S+ 0 0 16 -4,-2.0 4,-2.7 -5,-0.3 5,-0.2 0.951 111.7 46.8 -62.0 -49.9 6.2 86.7 108.7 38 40 A D H X S+ 0 0 32 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.927 115.1 45.8 -58.9 -45.1 7.0 88.6 105.7 39 41 A L H X S+ 0 0 52 -4,-2.5 4,-2.7 -5,-0.2 -1,-0.2 0.911 112.0 50.4 -64.4 -43.3 3.3 89.4 105.0 40 42 A Y H X S+ 0 0 0 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.928 114.6 45.5 -59.5 -44.8 2.6 90.3 108.6 41 43 A K H X S+ 0 0 76 -4,-2.7 4,-3.1 -5,-0.2 -2,-0.2 0.894 111.5 51.8 -66.2 -37.1 5.6 92.6 108.5 42 44 A A H X S+ 0 0 2 -4,-2.6 4,-2.5 1,-0.2 6,-0.2 0.872 106.4 54.3 -67.7 -35.9 4.5 94.1 105.1 43 45 A I H <>S+ 0 0 7 -4,-2.7 5,-2.0 -5,-0.2 4,-0.4 0.923 113.6 43.6 -63.0 -40.2 1.0 94.8 106.5 44 46 A E H ><5S+ 0 0 26 -4,-1.7 3,-0.6 3,-0.2 -2,-0.2 0.958 115.8 44.8 -69.8 -49.4 2.7 96.7 109.2 45 47 A D H 3<5S+ 0 0 76 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.886 122.3 37.3 -62.9 -40.1 5.3 98.6 107.1 46 48 A L T 3<5S- 0 0 21 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.448 104.5-130.4 -92.2 1.0 2.8 99.5 104.4 47 49 A N T < 5 - 0 0 98 -3,-0.6 2,-0.4 -4,-0.4 -3,-0.2 0.954 31.2-165.8 48.2 58.2 0.1 100.1 106.9 48 50 A I < - 0 0 18 -5,-2.0 -1,-0.2 -6,-0.2 2,-0.1 -0.625 9.4-139.1 -77.5 127.9 -2.3 98.0 105.0 49 51 A T > - 0 0 64 -2,-0.4 4,-3.1 -3,-0.1 5,-0.1 -0.398 20.9-109.6 -83.2 165.5 -5.9 98.5 106.2 50 52 A S H > S+ 0 0 17 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.887 120.8 55.7 -61.0 -39.3 -8.5 95.8 106.7 51 53 A D H > S+ 0 0 67 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.914 111.6 42.6 -60.7 -42.3 -10.4 97.2 103.8 52 54 A E H > S+ 0 0 58 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.935 112.9 53.7 -69.1 -43.3 -7.3 96.8 101.6 53 55 A Y H X S+ 0 0 32 -4,-3.1 4,-1.9 1,-0.2 -2,-0.2 0.913 109.2 46.7 -56.5 -49.8 -6.6 93.4 103.0 54 56 A W H X S+ 0 0 12 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.787 106.8 57.5 -66.1 -28.1 -10.1 92.0 102.3 55 57 A A H X S+ 0 0 58 -4,-1.3 4,-2.3 -5,-0.2 -1,-0.2 0.906 108.3 48.7 -65.3 -40.7 -10.0 93.3 98.7 56 58 A G H X S+ 0 0 39 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.903 110.3 50.1 -65.1 -39.0 -6.8 91.3 98.3 57 59 A V H X S+ 0 0 12 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.922 110.4 49.6 -65.5 -41.5 -8.5 88.2 99.8 58 60 A A H X S+ 0 0 32 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.898 108.0 54.8 -63.7 -40.2 -11.4 88.6 97.4 59 61 A Y H X S+ 0 0 42 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.935 104.7 54.4 -58.5 -44.8 -9.0 88.9 94.5 60 62 A L H X S+ 0 0 60 -4,-2.1 4,-2.1 2,-0.2 5,-0.3 0.907 107.4 48.1 -57.8 -45.2 -7.5 85.7 95.5 61 63 A N H X S+ 0 0 22 -4,-1.7 4,-2.7 1,-0.2 316,-0.2 0.927 113.8 48.8 -61.1 -42.2 -10.8 83.8 95.4 62 64 A Q H X S+ 0 0 100 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.875 107.8 54.6 -65.4 -36.9 -11.5 85.4 92.0 63 65 A L H <>S+ 0 0 6 -4,-2.8 5,-2.6 1,-0.2 6,-0.3 0.946 115.4 37.6 -63.8 -49.6 -8.1 84.4 90.7 64 66 A G H ><5S+ 0 0 0 -4,-2.1 3,-1.7 1,-0.2 311,-0.2 0.854 109.8 61.7 -71.1 -36.3 -8.6 80.7 91.6 65 67 A A H 3<5S+ 0 0 49 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.849 111.7 39.8 -58.2 -31.9 -12.2 80.8 90.6 66 68 A N T 3<5S- 0 0 83 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.260 110.0-125.5 -99.4 9.9 -11.1 81.7 87.1 67 69 A Q T < 5S+ 0 0 113 -3,-1.7 -3,-0.2 304,-0.2 3,-0.2 0.859 70.0 130.5 47.6 44.8 -8.1 79.3 87.2 68 70 A E >>< + 0 0 13 -5,-2.6 4,-2.6 -6,-0.1 3,-1.9 0.281 26.8 105.5-108.8 10.7 -5.7 82.1 86.3 69 71 A A H 3> S+ 0 0 5 -6,-0.3 4,-2.0 1,-0.3 -1,-0.1 0.866 85.8 50.6 -56.3 -34.4 -3.1 81.7 89.0 70 72 A G H 34 S+ 0 0 10 -3,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.488 111.5 48.0 -81.0 -4.5 -0.8 80.2 86.3 71 73 A L H <> S+ 0 0 15 -3,-1.9 4,-1.2 2,-0.1 -2,-0.2 0.726 112.5 46.9-100.5 -37.7 -1.5 83.2 84.0 72 74 A L H X S+ 0 0 15 -4,-2.6 4,-2.0 2,-0.2 6,-0.2 0.885 103.0 66.8 -69.4 -39.8 -0.9 85.8 86.8 73 75 A S H <>S+ 0 0 4 -4,-2.0 5,-1.4 -5,-0.3 3,-0.5 0.932 106.5 37.5 -48.0 -57.3 2.4 84.0 87.8 74 76 A P H >45S+ 0 0 4 0, 0.0 3,-1.5 0, 0.0 -1,-0.2 0.878 113.1 59.7 -66.8 -30.8 4.2 84.7 84.5 75 77 A G H 3<5S+ 0 0 0 -4,-1.2 -2,-0.2 1,-0.3 -3,-0.1 0.803 105.7 47.7 -64.7 -29.7 2.6 88.2 84.4 76 78 A L T 3<5S- 0 0 14 -4,-2.0 -1,-0.3 -3,-0.5 -3,-0.1 0.259 121.5-108.6 -95.0 8.9 4.2 89.0 87.8 77 79 A G T <>5S+ 0 0 0 -3,-1.5 4,-2.5 174,-0.2 5,-0.2 0.322 84.2 120.6 87.4 -9.5 7.6 87.7 86.6 78 80 A F H > S+ 0 0 5 -6,-0.4 4,-1.3 1,-0.2 -1,-0.2 0.889 114.9 41.6 -54.0 -43.7 8.1 82.2 85.6 80 82 A H H > S+ 0 0 30 -6,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.866 110.5 57.6 -73.3 -36.6 11.0 84.2 84.1 81 83 A Y H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.898 104.5 52.2 -58.7 -44.2 12.6 84.7 87.6 82 84 A L H X S+ 0 0 5 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.866 109.1 50.4 -61.1 -37.5 12.8 80.9 87.9 83 85 A D H X S+ 0 0 13 -4,-1.3 4,-3.0 -5,-0.2 -2,-0.2 0.899 106.3 54.7 -68.9 -39.7 14.5 80.7 84.5 84 86 A M H X S+ 0 0 29 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.914 108.8 48.8 -58.8 -39.6 17.0 83.3 85.6 85 87 A R H X S+ 0 0 41 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.935 110.7 50.4 -64.6 -44.7 17.9 81.1 88.6 86 88 A M H X S+ 0 0 23 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.912 111.5 48.6 -60.7 -40.4 18.2 78.1 86.3 87 89 A D H X S+ 0 0 32 -4,-3.0 4,-2.8 2,-0.2 -2,-0.2 0.920 110.8 49.7 -64.4 -42.8 20.5 80.2 84.0 88 90 A A H X S+ 0 0 26 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.905 111.0 51.0 -61.1 -40.5 22.6 81.3 86.9 89 91 A E H X S+ 0 0 79 -4,-2.7 4,-1.4 2,-0.2 -1,-0.2 0.898 111.3 46.2 -66.2 -41.4 22.9 77.7 88.1 90 92 A D H <>S+ 0 0 0 -4,-2.2 5,-2.1 2,-0.2 4,-0.3 0.912 109.7 54.6 -66.9 -43.4 24.0 76.5 84.7 91 93 A A H ><5S+ 0 0 72 -4,-2.8 3,-1.2 1,-0.2 -2,-0.2 0.890 107.3 50.9 -56.4 -41.2 26.5 79.3 84.3 92 94 A A H 3<5S+ 0 0 75 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.866 109.1 51.0 -65.2 -35.7 28.0 78.2 87.7 93 95 A L T 3<5S- 0 0 92 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.404 116.8-116.0 -81.6 2.5 28.2 74.6 86.4 94 96 A G T < 5 + 0 0 65 -3,-1.2 2,-0.4 -4,-0.3 -3,-0.2 0.530 64.8 150.3 75.7 4.9 30.0 75.8 83.3 95 97 A I < - 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