==== 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 14-DEC-99 1DMH . 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) . 26842.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 397 64.2 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 . 80 12.9 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 . 37 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 10.2 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 . 7 1 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 . 3 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 76 0, 0.0 2,-0.5 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 124.1 0.9 101.0 115.0 2 4 A K + 0 0 184 1,-0.1 42,-0.0 2,-0.1 43,-0.0 -0.882 360.0 127.4-131.2 101.2 3.9 98.9 115.5 3 5 A I > + 0 0 24 -2,-0.5 3,-1.8 2,-0.1 6,-0.4 0.386 45.3 96.4-128.6 -5.6 3.3 95.5 117.1 4 6 A F T 3 S+ 0 0 23 1,-0.3 6,-0.1 -3,-0.2 37,-0.1 0.901 86.4 50.7 -54.8 -41.1 5.0 93.2 114.6 5 7 A N T 3 S+ 0 0 132 4,-0.1 -1,-0.3 36,-0.1 2,-0.1 0.479 87.6 107.0 -80.4 2.2 8.1 93.0 116.7 6 8 A T S <> S- 0 0 54 -3,-1.8 4,-2.5 1,-0.1 3,-0.2 -0.411 79.6-117.9 -79.9 158.1 6.4 92.2 120.0 7 9 A Q H > S+ 0 0 130 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.833 112.6 60.8 -61.8 -33.4 6.6 88.8 121.6 8 10 A D H > S+ 0 0 121 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.931 110.4 38.9 -61.6 -44.9 2.8 88.3 121.3 9 11 A V H > S+ 0 0 0 -6,-0.4 4,-2.4 -3,-0.2 -2,-0.2 0.923 116.0 51.2 -71.8 -43.1 2.9 88.7 117.5 10 12 A Q H X S+ 0 0 52 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.920 113.9 43.8 -61.2 -42.6 6.2 86.7 117.1 11 13 A D H X S+ 0 0 82 -4,-2.7 4,-2.2 1,-0.2 3,-0.3 0.900 110.6 56.1 -67.9 -39.4 4.8 83.7 119.2 12 14 A F H X S+ 0 0 22 -4,-1.8 4,-2.9 -5,-0.3 5,-0.3 0.917 103.5 54.4 -57.1 -45.6 1.5 83.9 117.4 13 15 A L H X S+ 0 0 0 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.845 108.1 49.9 -58.9 -34.0 3.3 83.5 114.0 14 16 A R H <>S+ 0 0 95 -4,-1.2 5,-1.8 -3,-0.3 6,-0.6 0.903 111.9 47.7 -73.3 -38.5 4.9 80.3 115.3 15 17 A V H ><5S+ 0 0 60 -4,-2.2 3,-1.8 1,-0.2 -2,-0.2 0.949 111.1 49.6 -63.9 -50.1 1.6 78.9 116.5 16 18 A A H 3<5S+ 0 0 0 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.822 109.2 53.3 -59.0 -33.2 -0.2 79.7 113.3 17 19 A S T 3<5S- 0 0 0 -4,-1.4 -1,-0.3 -5,-0.3 16,-0.2 0.440 111.0-122.3 -83.1 0.4 2.6 78.0 111.3 18 20 A G T X 5 + 0 0 0 -3,-1.8 3,-2.1 -4,-0.2 -3,-0.2 0.647 66.4 141.9 68.1 15.4 2.2 74.8 113.4 19 21 A L T 3 - 0 0 62 497,-2.8 4,-2.6 1,-0.1 3,-0.2 -0.905 37.0-153.7-107.8 110.9 5.3 68.6 107.0 26 28 A P H > S+ 0 0 99 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.803 95.3 54.6 -52.0 -34.9 8.3 70.5 108.3 27 29 A R H > S+ 0 0 62 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.926 109.4 45.9 -68.3 -45.5 9.1 71.9 104.9 28 30 A V H > S+ 0 0 37 -3,-0.2 4,-3.0 1,-0.2 5,-0.2 0.938 112.9 50.9 -63.5 -42.8 5.6 73.3 104.5 29 31 A K H X S+ 0 0 17 -4,-2.6 4,-2.8 493,-0.3 5,-0.2 0.896 108.4 53.1 -60.8 -38.9 5.7 74.7 108.0 30 32 A Q H X S+ 0 0 92 -4,-2.1 4,-1.6 -5,-0.2 -1,-0.2 0.924 113.3 42.1 -61.2 -46.2 9.1 76.4 107.2 31 33 A I H X S+ 0 0 38 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.945 114.9 49.9 -68.7 -47.4 7.7 78.1 104.1 32 34 A I H X S+ 0 0 29 -4,-3.0 4,-2.9 1,-0.2 5,-0.3 0.918 108.1 53.4 -58.4 -45.6 4.4 79.1 105.7 33 35 A H H X S+ 0 0 46 -4,-2.8 4,-2.2 -5,-0.2 -1,-0.2 0.933 112.7 44.3 -57.4 -44.2 6.2 80.6 108.7 34 36 A R H X S+ 0 0 53 -4,-1.6 4,-2.6 -5,-0.2 -2,-0.2 0.939 114.2 47.6 -66.7 -47.0 8.3 82.8 106.4 35 37 A V H X S+ 0 0 38 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.923 114.4 46.9 -62.0 -43.1 5.5 83.8 104.1 36 38 A L H X S+ 0 0 3 -4,-2.9 4,-2.9 -5,-0.2 5,-0.3 0.910 111.5 51.4 -64.4 -42.4 3.2 84.8 107.0 37 39 A S H X S+ 0 0 16 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.953 111.4 47.0 -59.5 -50.0 6.0 86.7 108.8 38 40 A D H X S+ 0 0 33 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.906 114.8 46.4 -59.9 -42.0 6.8 88.7 105.7 39 41 A L H X S+ 0 0 54 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.892 110.9 50.8 -69.1 -40.4 3.1 89.5 105.1 40 42 A Y H X S+ 0 0 0 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.907 114.3 46.1 -62.3 -40.8 2.3 90.4 108.7 41 43 A K H X S+ 0 0 79 -4,-2.3 4,-3.1 -5,-0.3 -2,-0.2 0.911 110.7 52.2 -68.6 -39.5 5.3 92.7 108.5 42 44 A A H X S+ 0 0 2 -4,-2.5 4,-2.6 1,-0.2 6,-0.2 0.895 106.4 54.2 -63.3 -39.7 4.3 94.1 105.1 43 45 A I H <>S+ 0 0 6 -4,-2.5 5,-1.8 2,-0.2 4,-0.5 0.910 113.7 43.3 -60.0 -39.9 0.8 94.9 106.5 44 46 A E H ><5S+ 0 0 28 -4,-1.5 3,-0.9 3,-0.2 -2,-0.2 0.974 115.4 45.6 -71.8 -52.3 2.5 96.9 109.3 45 47 A D H 3<5S+ 0 0 78 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.889 121.9 37.2 -57.7 -42.2 5.1 98.7 107.2 46 48 A L T 3<5S- 0 0 26 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.457 104.4-128.7 -91.0 0.8 2.6 99.7 104.5 47 49 A N T < 5 - 0 0 99 -3,-0.9 2,-0.4 -4,-0.5 -3,-0.2 0.939 32.6-167.2 50.3 52.8 -0.2 100.3 107.0 48 50 A I < - 0 0 17 -5,-1.8 -1,-0.2 -6,-0.2 2,-0.1 -0.590 10.9-140.1 -72.5 126.0 -2.5 98.1 105.0 49 51 A T > - 0 0 65 -2,-0.4 4,-2.9 -3,-0.1 5,-0.2 -0.378 21.3-107.8 -83.7 167.1 -6.1 98.6 106.3 50 52 A S H > S+ 0 0 17 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.877 121.2 56.0 -63.1 -35.3 -8.7 95.9 106.8 51 53 A D H > S+ 0 0 67 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.933 110.8 43.1 -62.0 -45.8 -10.6 97.3 103.8 52 54 A E H > S+ 0 0 60 1,-0.2 4,-1.8 2,-0.2 3,-0.3 0.940 112.2 54.5 -65.0 -45.4 -7.5 96.9 101.6 53 55 A Y H X S+ 0 0 32 -4,-2.9 4,-1.9 1,-0.2 3,-0.2 0.927 108.3 47.2 -53.6 -50.6 -6.8 93.5 103.1 54 56 A W H X S+ 0 0 14 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.781 106.4 57.1 -66.9 -26.4 -10.2 92.0 102.3 55 57 A A H X S+ 0 0 59 -4,-1.4 4,-2.2 -3,-0.3 -1,-0.2 0.896 108.4 50.1 -66.3 -37.9 -10.2 93.4 98.7 56 58 A G H X S+ 0 0 36 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.893 110.3 48.1 -65.6 -40.9 -7.0 91.3 98.5 57 59 A V H X S+ 0 0 11 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.919 111.4 50.1 -66.0 -43.3 -8.7 88.2 99.9 58 60 A A H X S+ 0 0 33 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.900 107.7 54.4 -60.5 -42.4 -11.7 88.7 97.5 59 61 A Y H X S+ 0 0 40 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.894 104.5 55.2 -59.3 -40.5 -9.2 89.0 94.6 60 62 A L H X S+ 0 0 71 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.870 107.5 48.1 -62.2 -39.7 -7.7 85.6 95.6 61 63 A N H X S+ 0 0 22 -4,-1.6 4,-2.8 1,-0.2 316,-0.2 0.938 113.4 48.3 -64.9 -43.9 -11.0 83.9 95.4 62 64 A Q H X S+ 0 0 96 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.869 108.5 54.4 -63.6 -36.4 -11.7 85.4 92.0 63 65 A L H <>S+ 0 0 8 -4,-2.5 5,-2.6 1,-0.2 6,-0.3 0.947 115.4 38.3 -62.9 -49.2 -8.3 84.5 90.7 64 66 A G H ><5S+ 0 0 0 -4,-1.9 3,-1.6 1,-0.2 311,-0.2 0.843 109.6 60.3 -71.9 -35.6 -8.8 80.8 91.6 65 67 A A H 3<5S+ 0 0 49 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.846 110.9 42.8 -60.8 -31.8 -12.4 80.8 90.6 66 68 A N T 3<5S- 0 0 82 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.284 110.1-124.5 -96.4 9.9 -11.3 81.7 87.1 67 69 A Q T < 5S+ 0 0 118 -3,-1.6 -3,-0.2 304,-0.2 3,-0.2 0.869 70.8 130.4 49.8 42.0 -8.4 79.3 87.1 68 70 A E >>< + 0 0 13 -5,-2.6 4,-2.5 -6,-0.2 3,-1.6 0.284 25.6 104.1-109.1 12.7 -6.0 82.1 86.4 69 71 A A H 3> S+ 0 0 6 -6,-0.3 4,-2.0 1,-0.3 -1,-0.1 0.859 85.4 51.9 -60.1 -32.5 -3.3 81.7 89.0 70 72 A G H 34 S+ 0 0 9 -3,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.502 111.2 47.5 -80.9 -4.1 -1.0 80.2 86.2 71 73 A L H <> S+ 0 0 16 -3,-1.6 4,-1.3 2,-0.1 -2,-0.2 0.746 112.8 46.8-101.4 -38.2 -1.7 83.3 84.0 72 74 A L H X S+ 0 0 16 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.885 103.2 66.4 -69.6 -38.7 -1.0 85.8 86.8 73 75 A S H ><>S+ 0 0 5 -4,-2.0 5,-1.4 -5,-0.2 3,-0.6 0.946 106.0 38.8 -49.5 -59.6 2.2 84.0 87.8 74 76 A P H >45S+ 0 0 4 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 0.872 112.2 59.6 -63.5 -30.0 4.0 84.8 84.6 75 77 A G H 3<5S+ 0 0 0 -4,-1.3 -2,-0.2 1,-0.3 -3,-0.1 0.818 105.3 48.0 -65.5 -30.7 2.5 88.3 84.5 76 78 A L T <<5S- 0 0 13 -4,-2.0 -1,-0.3 -3,-0.6 -3,-0.1 0.226 122.5-109.2 -94.1 13.7 4.1 89.1 87.8 77 79 A G T <>5S+ 0 0 0 -3,-1.6 4,-2.6 174,-0.3 5,-0.2 0.347 82.6 122.7 81.1 -4.4 7.4 87.8 86.5 78 80 A F H > S+ 0 0 6 -6,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.924 115.0 42.6 -56.6 -46.0 8.0 82.2 85.6 80 82 A H H > S+ 0 0 31 -6,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.878 111.3 56.3 -68.4 -37.3 10.8 84.3 84.1 81 83 A Y H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.903 105.1 51.8 -59.9 -43.2 12.4 84.7 87.5 82 84 A L H X S+ 0 0 4 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.856 109.4 50.6 -62.7 -36.2 12.6 80.9 87.9 83 85 A D H X S+ 0 0 13 -4,-1.4 4,-2.9 -5,-0.2 -1,-0.2 0.881 106.0 55.3 -68.9 -37.5 14.3 80.7 84.5 84 86 A M H X S+ 0 0 37 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.911 108.1 49.2 -60.9 -38.6 16.8 83.4 85.6 85 87 A R H X S+ 0 0 41 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.936 110.5 50.1 -65.1 -44.7 17.6 81.2 88.6 86 88 A M H X S+ 0 0 24 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.902 111.0 49.3 -60.1 -40.9 18.0 78.2 86.3 87 89 A D H X S+ 0 0 32 -4,-2.9 4,-2.8 2,-0.2 -1,-0.2 0.917 110.4 50.2 -63.3 -43.5 20.3 80.2 84.0 88 90 A A H X S+ 0 0 24 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.922 111.0 49.5 -59.8 -45.3 22.4 81.3 86.9 89 91 A E H X S+ 0 0 76 -4,-2.6 4,-1.2 1,-0.2 -1,-0.2 0.903 112.4 47.1 -62.8 -42.0 22.7 77.7 88.1 90 92 A D H <>S+ 0 0 0 -4,-2.4 5,-2.5 2,-0.2 3,-0.3 0.908 109.5 54.1 -64.9 -42.0 23.8 76.5 84.7 91 93 A A H ><5S+ 0 0 73 -4,-2.8 3,-1.3 1,-0.2 -2,-0.2 0.898 106.8 51.8 -59.0 -40.8 26.3 79.4 84.4 92 94 A A H 3<5S+ 0 0 75 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.818 108.8 50.9 -66.7 -29.2 27.8 78.3 87.6 93 95 A L T 3<5S- 0 0 92 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.348 115.6-115.3 -88.7 5.3 28.1 74.7 86.3 94 96 A G T < 5 + 0 0 66 -3,-1.3 2,-0.8 1,-0.2 -3,-0.2 0.665 64.0 152.1 70.2 15.0 29.8 75.9 83.2 95 97 A I < - 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