==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-AUG-11 3TH1 . COMPND 2 MOLECULE: CHLOROCATECHOL 1,2-DIOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR J.K.RUSTIGUEL,M.C.NONATO . 726 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40242.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 455 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 13.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.7 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 . 44 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 161 22.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.5 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 0 6 0 0 1 0 0 0 0 3 0 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 3 0 1 0 0 0 1 1 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 . 6 4 0 0 4 5 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 0 1 2 3 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 1 A M 0 0 214 0, 0.0 2,-0.7 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 102.5 51.8 18.1 9.7 2 2 A D > - 0 0 99 1,-0.2 4,-2.8 2,-0.0 5,-0.3 -0.850 360.0-148.7 -95.5 112.7 52.0 15.0 11.8 3 3 A K H > S+ 0 0 79 -2,-0.7 4,-0.9 1,-0.2 -1,-0.2 0.883 93.6 34.6 -49.0 -50.6 55.7 14.3 12.5 4 4 A R H > S+ 0 0 155 2,-0.2 4,-3.0 1,-0.2 3,-0.5 0.925 114.8 52.8 -76.3 -46.8 55.3 10.5 12.7 5 5 A V H >>S+ 0 0 84 1,-0.3 4,-2.4 2,-0.2 5,-0.6 0.901 113.9 48.4 -51.0 -39.5 52.5 9.9 10.1 6 6 A A H <5S+ 0 0 44 -4,-2.8 4,-0.3 3,-0.2 -1,-0.3 0.733 111.6 49.5 -76.9 -24.8 54.8 11.9 7.8 7 7 A E H X5S+ 0 0 116 -4,-0.9 4,-2.0 -3,-0.5 -2,-0.2 0.951 122.4 29.3 -73.4 -52.2 57.8 9.8 8.8 8 8 A V H X5S+ 0 0 64 -4,-3.0 4,-1.4 2,-0.2 -2,-0.2 0.880 123.7 45.8 -80.4 -41.9 56.2 6.4 8.3 9 9 A A H X5S+ 0 0 45 -4,-2.4 4,-2.4 -5,-0.4 -3,-0.2 0.936 116.2 48.5 -65.5 -45.5 53.7 7.1 5.6 10 10 A G H >S+ 0 0 67 -4,-2.4 5,-2.0 1,-0.2 -1,-0.2 0.837 116.6 35.7 -54.7 -34.5 57.4 1.4 -9.6 21 21 A L H ><5S+ 0 0 127 -4,-1.9 3,-1.9 -3,-0.4 -2,-0.2 0.958 118.0 46.7 -81.6 -62.8 60.5 2.7 -11.4 22 22 A D H 3<5S+ 0 0 84 -4,-3.2 -3,-0.2 1,-0.3 -2,-0.2 0.891 116.5 43.2 -50.0 -53.1 63.0 -0.2 -11.0 23 23 A K T 3<5S- 0 0 154 -4,-2.2 -1,-0.3 -5,-0.2 -3,-0.1 0.535 111.0-129.4 -72.2 -4.8 60.6 -3.0 -12.0 24 24 A R T < 5 - 0 0 208 -3,-1.9 2,-0.4 -5,-0.3 -3,-0.2 0.944 27.2-159.9 57.2 54.9 59.5 -0.6 -14.8 25 25 A V < - 0 0 52 -5,-2.0 -1,-0.2 -6,-0.3 2,-0.0 -0.540 11.5-134.2 -69.4 125.1 55.7 -0.8 -14.1 26 26 A T > - 0 0 65 -2,-0.4 4,-2.9 1,-0.1 5,-0.2 -0.282 20.9-108.5 -74.8 160.8 53.8 0.4 -17.2 27 27 A E H > S+ 0 0 181 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.903 123.4 50.1 -47.8 -46.1 50.8 2.7 -17.3 28 28 A A H > S+ 0 0 77 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.792 109.7 48.5 -72.4 -32.0 48.7 -0.4 -18.1 29 29 A E H > S+ 0 0 101 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.938 107.0 56.7 -68.9 -48.3 50.1 -2.4 -15.2 30 30 A Y H X S+ 0 0 141 -4,-2.9 4,-3.1 1,-0.2 5,-0.2 0.885 108.5 47.0 -51.1 -45.3 49.5 0.5 -12.8 31 31 A R H X S+ 0 0 61 -4,-1.8 4,-4.6 2,-0.2 5,-0.4 0.978 110.2 52.6 -58.6 -54.4 45.8 0.6 -13.7 32 32 A A H X S+ 0 0 62 -4,-1.7 4,-1.5 1,-0.2 -2,-0.2 0.878 113.3 45.7 -49.3 -42.8 45.6 -3.2 -13.3 33 33 A G H X S+ 0 0 36 -4,-2.9 4,-2.1 2,-0.2 -1,-0.2 0.955 115.9 43.1 -65.7 -53.4 47.1 -2.8 -9.9 34 34 A V H X S+ 0 0 61 -4,-3.1 4,-1.5 1,-0.2 -2,-0.2 0.905 112.1 55.0 -59.9 -42.0 44.9 0.1 -8.8 35 35 A D H X S+ 0 0 99 -4,-4.6 4,-1.1 -5,-0.2 -1,-0.2 0.862 108.1 51.6 -58.6 -34.9 41.9 -1.7 -10.3 36 36 A Y H X S+ 0 0 40 -4,-1.5 4,-2.6 -5,-0.4 3,-0.5 0.951 107.1 49.9 -64.4 -51.2 42.9 -4.6 -8.1 37 37 A L H X S+ 0 0 95 -4,-2.1 4,-2.1 1,-0.3 -1,-0.2 0.696 105.9 56.3 -68.9 -20.4 43.0 -2.6 -4.9 38 38 A T H X S+ 0 0 69 -4,-1.5 4,-3.8 2,-0.2 -1,-0.3 0.829 107.3 50.1 -76.9 -33.1 39.6 -1.0 -5.5 39 39 A E H X S+ 0 0 60 -4,-1.1 4,-3.3 -3,-0.5 6,-0.3 0.969 109.8 50.4 -61.9 -51.8 38.3 -4.6 -5.7 40 40 A V H <>S+ 0 0 1 -4,-2.6 5,-2.2 1,-0.2 6,-0.7 0.909 115.6 42.7 -50.7 -45.3 40.1 -5.2 -2.5 41 41 A A H ><5S+ 0 0 48 -4,-2.1 3,-1.4 4,-0.2 -1,-0.2 0.915 114.3 51.1 -65.0 -45.3 38.3 -2.1 -1.1 42 42 A Q H 3<5S+ 0 0 145 -4,-3.8 -2,-0.2 1,-0.3 -1,-0.2 0.851 108.5 51.8 -58.2 -35.8 35.1 -3.1 -2.8 43 43 A T T 3<5S- 0 0 52 -4,-3.3 -1,-0.3 -5,-0.1 -2,-0.2 0.379 111.3-120.5 -87.9 3.3 35.2 -6.5 -1.2 44 44 A R T < 5S+ 0 0 188 -3,-1.4 4,-0.3 -5,-0.2 3,-0.3 0.729 83.1 121.1 61.7 23.2 35.8 -5.0 2.2 45 45 A E >< + 0 0 14 -5,-2.2 4,-3.0 -6,-0.3 5,-0.3 0.331 30.6 109.1 -95.1 3.7 39.0 -7.0 2.2 46 46 A T H > S+ 0 0 71 -6,-0.7 4,-1.3 1,-0.2 -1,-0.2 0.899 84.6 37.9 -49.0 -51.0 41.2 -3.9 2.6 47 47 A A H > S+ 0 0 59 -3,-0.3 4,-2.9 2,-0.2 -1,-0.2 0.934 115.8 53.8 -68.5 -46.9 42.2 -4.7 6.2 48 48 A L H > S+ 0 0 33 -4,-0.3 4,-1.8 1,-0.2 -2,-0.2 0.957 105.2 52.7 -47.6 -62.2 42.5 -8.4 5.5 49 49 A L H X S+ 0 0 22 -4,-3.0 4,-1.1 1,-0.3 -1,-0.2 0.850 113.4 45.4 -46.6 -42.5 44.8 -8.0 2.6 50 50 A L H X>S+ 0 0 96 -4,-1.3 4,-1.7 -5,-0.3 5,-0.7 0.928 107.3 57.2 -65.6 -48.3 47.1 -5.9 4.9 51 51 A D H <>S+ 0 0 54 -4,-2.9 5,-0.6 1,-0.2 -2,-0.2 0.798 103.2 57.2 -54.0 -32.2 46.9 -8.3 7.8 52 52 A V H <5S+ 0 0 1 -4,-1.8 167,-0.6 -5,-0.2 -1,-0.2 0.935 117.8 24.8 -70.8 -50.5 48.2 -11.1 5.7 53 53 A F H <5S+ 0 0 71 -4,-1.1 -1,-0.2 -3,-0.2 -2,-0.2 0.560 135.9 26.3 -92.4 -8.5 51.6 -9.6 4.5 54 54 A L T >X5S+ 0 0 98 -4,-1.7 3,-2.2 -5,-0.1 4,-1.5 0.794 99.2 68.0-119.9 -60.6 52.1 -7.2 7.3 55 55 A N H 3> S+ 0 0 77 -3,-2.2 4,-1.2 1,-0.2 -1,-0.2 0.836 104.7 59.0 -69.7 -32.9 55.9 -8.6 10.8 58 58 A I H X S+ 0 0 113 -4,-1.5 4,-1.7 1,-0.2 -2,-0.2 0.739 104.1 50.8 -72.2 -22.7 54.5 -6.1 13.3 59 59 A I H X S+ 0 0 28 -4,-1.1 4,-3.1 2,-0.2 5,-0.3 0.924 103.4 57.3 -73.9 -46.9 54.5 -8.8 16.0 60 60 A E H < S+ 0 0 106 -4,-1.5 4,-0.5 1,-0.2 -2,-0.2 0.818 109.1 50.4 -52.6 -31.4 58.1 -9.7 15.2 61 61 A G H >X S+ 0 0 22 -4,-1.2 4,-1.4 2,-0.2 3,-1.0 0.963 111.6 42.7 -67.9 -55.3 58.7 -6.0 16.0 62 62 A K H 3< S+ 0 0 53 -4,-1.7 4,-0.5 1,-0.3 -2,-0.2 0.806 109.2 58.8 -65.5 -31.7 56.8 -5.9 19.3 63 63 A A T 3< S+ 0 0 47 -4,-3.1 -1,-0.3 1,-0.2 -2,-0.2 0.717 108.7 47.2 -70.8 -22.4 58.3 -9.2 20.4 64 64 A Q T <4 S+ 0 0 173 -3,-1.0 -2,-0.2 -4,-0.5 -1,-0.2 0.794 112.4 48.7 -80.4 -34.0 61.7 -7.6 20.0 65 65 A R S < S+ 0 0 179 -4,-1.4 2,-0.3 -5,-0.0 -2,-0.2 0.337 113.7 37.9 -93.5 4.6 60.8 -4.4 21.9 66 66 A S S S- 0 0 29 -4,-0.5 2,-0.6 -5,-0.1 0, 0.0 -0.970 70.5-117.3-152.9 164.5 59.2 -5.9 25.0 67 67 A R + 0 0 101 -2,-0.3 2,-0.3 3,-0.0 42,-0.1 -0.921 58.2 116.5-110.7 109.9 59.3 -8.7 27.6 68 68 A T S S- 0 0 35 -2,-0.6 176,-0.2 -5,-0.2 2,-0.1 -0.963 72.6 -75.3-157.4 164.1 56.2 -10.9 27.6 69 69 A S S S- 0 0 15 174,-1.7 173,-0.1 -2,-0.3 40,-0.0 -0.475 88.8 -63.0 -59.1 149.7 55.0 -14.5 27.0 70 70 A A - 0 0 17 -2,-0.1 -1,-0.2 1,-0.1 2,-0.1 -0.099 58.8-142.9 -50.6 128.6 55.1 -14.8 23.2 71 71 A P - 0 0 8 0, 0.0 2,-0.3 0, 0.0 132,-0.3 -0.340 17.4-169.6 -75.9 164.2 52.7 -12.3 21.4 72 72 A A - 0 0 4 130,-1.7 149,-0.1 -2,-0.1 130,-0.1 -0.958 36.3 -73.1-151.9 163.9 50.8 -13.3 18.2 73 73 A I - 0 0 10 147,-0.3 -17,-0.1 -2,-0.3 -18,-0.0 -0.283 40.7-138.1 -57.1 144.9 48.7 -11.5 15.6 74 74 A Q - 0 0 66 128,-0.1 3,-0.2 116,-0.1 -1,-0.1 0.946 28.9-151.4 -74.4 -51.7 45.3 -10.4 16.9 75 75 A G > - 0 0 16 1,-0.1 3,-0.8 2,-0.1 -27,-0.0 0.118 27.8 -87.7 88.8 152.8 42.9 -11.2 14.1 76 76 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.597 108.4 75.8 -67.5 -16.8 39.6 -9.7 13.0 77 77 A Y T 3 + 0 0 46 -3,-0.2 2,-0.4 45,-0.1 -2,-0.1 0.376 59.9 115.7 -92.9 4.1 37.3 -11.9 15.2 78 78 A F < - 0 0 25 -3,-0.8 2,-0.4 44,-0.1 44,-0.0 -0.583 40.5-175.6 -70.8 126.8 37.9 -10.3 18.7 79 79 A L - 0 0 59 -2,-0.4 3,-0.4 60,-0.1 2,-0.1 -0.993 18.3-135.6-119.9 131.5 34.7 -8.8 20.1 80 80 A E S S+ 0 0 118 -2,-0.4 0, 0.0 1,-0.2 0, 0.0 -0.412 81.5 59.3 -74.2 159.7 34.8 -6.9 23.4 81 81 A G + 0 0 61 1,-0.3 -1,-0.2 -2,-0.1 64,-0.1 0.607 66.1 164.6 95.0 14.0 32.0 -7.5 26.0 82 82 A A - 0 0 6 -3,-0.4 -1,-0.3 62,-0.1 2,-0.1 -0.357 42.5-105.4 -59.3 142.7 32.7 -11.2 26.3 83 83 A P - 0 0 51 0, 0.0 62,-2.7 0, 0.0 2,-0.3 -0.466 29.2-114.7 -73.1 142.4 31.0 -12.7 29.5 84 84 A V B -a 145 0A 85 60,-0.2 2,-0.3 -2,-0.1 62,-0.2 -0.592 37.8-168.4 -78.4 141.0 33.1 -13.6 32.6 85 85 A V - 0 0 30 60,-2.7 62,-0.5 -2,-0.3 4,-0.1 -0.941 25.4-160.9-137.2 151.7 33.2 -17.3 33.3 86 86 A E S S- 0 0 115 -2,-0.3 69,-0.3 2,-0.2 61,-0.2 0.947 87.8 -20.2 -66.8 -55.7 34.3 -19.5 36.3 87 87 A G S S+ 0 0 24 70,-0.1 70,-1.5 59,-0.1 2,-0.3 0.385 107.3 36.7 168.2-154.9 34.3 -21.6 34.4 88 88 A V B -f 157 0B 87 68,-0.2 2,-0.3 3,-0.0 70,-0.2 -0.977 55.6-118.2-138.7 145.9 33.3 -23.2 31.1 89 89 A L - 0 0 2 68,-2.5 2,-0.5 -2,-0.3 55,-0.1 -0.720 34.4-109.4 -86.4 142.2 32.8 -21.5 27.8 90 90 A K B +k 141 0C 89 50,-0.6 52,-2.7 53,-0.5 2,-0.3 -0.567 54.0 159.5 -73.5 121.4 29.3 -21.7 26.3 91 91 A T - 0 0 42 -2,-0.5 2,-0.2 50,-0.2 34,-0.0 -0.931 45.1 -84.9-139.8 161.3 29.4 -24.0 23.3 92 92 A Y - 0 0 89 -2,-0.3 5,-0.1 1,-0.1 0, 0.0 -0.474 31.3-130.6 -75.3 139.6 27.0 -26.1 21.3 93 93 A D + 0 0 164 -2,-0.2 -1,-0.1 3,-0.1 4,-0.0 0.484 61.2 135.6 -65.9 -5.5 26.1 -29.6 22.7 94 94 A T > - 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