==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-JUN-10 3NL1 . COMPND 2 MOLECULE: GENTISATE 1,2-DIOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDAMINOBACTER SALICYLATOXIDANS; . AUTHOR M.FERRARONI,F.BRIGANTI,I.MATERA . 366 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18812.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 229 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 27.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 . 1 0.3 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 . 25 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 1 0 2 1 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 1 5 4 4 1 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 . 0 0 0 1 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 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 2 A Q > 0 0 131 0, 0.0 3,-0.8 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 -71.7 30.6 -57.3 -23.5 2 3 A N G > + 0 0 131 1,-0.2 3,-1.0 2,-0.2 8,-0.0 0.668 360.0 78.2 -75.7 -17.1 27.0 -57.6 -24.8 3 4 A E G 3 S+ 0 0 103 1,-0.2 -1,-0.2 3,-0.0 0, 0.0 0.735 91.0 52.6 -62.2 -27.4 26.0 -54.3 -23.0 4 5 A K G < S+ 0 0 92 -3,-0.8 -1,-0.2 2,-0.0 -2,-0.2 0.589 88.4 107.0 -85.8 -10.7 27.7 -52.1 -25.6 5 6 A L < - 0 0 65 -3,-1.0 2,-0.2 -4,-0.2 -3,-0.0 -0.365 48.0-173.7 -66.6 144.9 25.8 -53.9 -28.5 6 7 A D > - 0 0 61 -2,-0.1 4,-1.7 40,-0.0 3,-0.4 -0.707 43.8 -88.6-126.5-177.2 23.0 -52.1 -30.3 7 8 A H T 4 S+ 0 0 43 -2,-0.2 35,-0.1 1,-0.2 36,-0.1 0.656 125.4 50.9 -69.6 -15.4 20.4 -53.1 -33.0 8 9 A E T 4 S+ 0 0 154 1,-0.1 -1,-0.2 34,-0.1 -3,-0.0 0.773 117.7 35.9 -87.5 -29.3 22.9 -52.2 -35.8 9 10 A S T 4 S+ 0 0 68 -3,-0.4 -2,-0.2 2,-0.1 -1,-0.1 0.546 92.7 102.5-105.2 -12.9 25.9 -54.1 -34.4 10 11 A V S < S- 0 0 52 -4,-1.7 2,-0.3 1,-0.1 -8,-0.0 -0.389 81.5-101.9 -70.8 148.7 24.2 -57.2 -33.0 11 12 A T - 0 0 122 -2,-0.1 2,-1.1 1,-0.1 -1,-0.1 -0.587 26.9-139.1 -68.8 130.2 24.3 -60.5 -34.9 12 13 A Q + 0 0 101 -2,-0.3 3,-0.4 1,-0.1 -1,-0.1 -0.757 33.2 165.9 -90.3 89.4 21.0 -61.2 -36.7 13 14 A A + 0 0 93 -2,-1.1 -1,-0.1 1,-0.2 -2,-0.0 0.370 59.2 71.5 -88.8 4.1 20.6 -64.9 -36.1 14 15 A M + 0 0 126 24,-0.1 -1,-0.2 2,-0.1 -2,-0.0 -0.219 58.5 133.6-111.9 43.1 16.9 -65.3 -37.0 15 16 A Q - 0 0 159 -3,-0.4 3,-0.1 3,-0.0 2,-0.0 -0.827 45.9-150.0 -93.3 103.7 17.2 -64.8 -40.8 16 17 A P - 0 0 61 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.361 26.6 -92.0 -73.7 158.4 15.2 -67.6 -42.4 17 18 A K - 0 0 181 1,-0.1 2,-1.6 -2,-0.0 5,-0.2 -0.502 41.4-121.9 -62.0 128.2 16.0 -69.2 -45.7 18 19 A D + 0 0 118 -2,-0.2 -1,-0.1 4,-0.1 -3,-0.0 -0.567 58.1 144.1 -80.8 85.5 14.0 -67.3 -48.4 19 20 A T > - 0 0 47 -2,-1.6 4,-2.4 1,-0.1 3,-0.4 -0.685 66.9-101.3-119.2 167.9 12.0 -70.2 -49.9 20 21 A P H > S+ 0 0 84 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.848 123.2 54.7 -58.5 -33.2 8.5 -70.6 -51.3 21 22 A E H > S+ 0 0 138 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.862 108.9 47.5 -68.3 -34.4 7.4 -72.2 -48.0 22 23 A L H > S+ 0 0 25 -3,-0.4 4,-2.8 2,-0.2 5,-0.2 0.925 111.2 48.6 -73.0 -46.3 8.7 -69.1 -46.1 23 24 A R H X S+ 0 0 126 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.878 111.4 52.4 -61.1 -36.1 7.0 -66.6 -48.3 24 25 A A H X S+ 0 0 61 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.867 109.5 49.1 -65.4 -38.8 3.8 -68.7 -47.9 25 26 A L H X S+ 0 0 80 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.948 112.2 47.9 -60.0 -48.7 4.2 -68.6 -44.1 26 27 A Y H X S+ 0 0 62 -4,-2.8 4,-1.5 1,-0.2 -2,-0.2 0.853 111.6 49.9 -65.5 -36.3 4.6 -64.8 -44.3 27 28 A K H X S+ 0 0 113 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.879 108.8 52.3 -65.4 -43.2 1.6 -64.5 -46.5 28 29 A S H X S+ 0 0 50 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.911 103.5 58.2 -60.2 -38.8 -0.4 -66.6 -44.2 29 30 A F H <>S+ 0 0 36 -4,-2.3 5,-2.9 1,-0.2 -2,-0.2 0.908 107.3 48.6 -54.1 -45.6 0.7 -64.2 -41.3 30 31 A E H ><5S+ 0 0 140 -4,-1.5 3,-1.2 1,-0.2 -1,-0.2 0.912 110.1 49.6 -64.5 -45.0 -0.9 -61.3 -43.2 31 32 A E H 3<5S+ 0 0 119 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.833 114.9 45.4 -61.8 -32.8 -4.1 -63.1 -43.8 32 33 A E T 3<5S- 0 0 128 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.279 114.8-111.4 -96.3 8.6 -4.3 -64.0 -40.1 33 34 A S T < 5S+ 0 0 114 -3,-1.2 2,-0.4 1,-0.2 -3,-0.2 0.945 70.9 141.2 57.8 48.7 -3.4 -60.6 -38.7 34 35 A I < - 0 0 89 -5,-2.9 -1,-0.2 -8,-0.1 -2,-0.1 -0.959 32.1-174.4-121.3 138.0 -0.1 -61.8 -37.4 35 36 A I - 0 0 136 -2,-0.4 5,-0.0 -5,-0.0 -9,-0.0 -0.951 25.3-129.6-135.9 114.0 3.2 -59.9 -37.4 36 37 A P - 0 0 19 0, 0.0 3,-0.5 0, 0.0 4,-0.2 -0.259 4.6-138.8 -66.5 147.3 6.3 -61.7 -36.3 37 38 A L S >> S+ 0 0 91 1,-0.2 3,-2.1 2,-0.1 4,-1.3 0.870 94.4 69.0 -69.7 -34.5 8.6 -60.1 -33.7 38 39 A W T 34 S+ 0 0 98 1,-0.3 -1,-0.2 2,-0.2 4,-0.2 0.699 98.5 48.3 -66.8 -20.5 11.9 -61.1 -35.4 39 40 A T T 34 S+ 0 0 74 -3,-0.5 -1,-0.3 1,-0.1 -2,-0.1 0.510 125.1 31.7 -89.4 -0.5 11.4 -58.8 -38.4 40 41 A Q T X> S+ 0 0 68 -3,-2.1 4,-2.3 -4,-0.2 3,-0.7 0.383 77.3 113.5-136.7 -13.2 10.6 -55.9 -36.0 41 42 A L H 3X S+ 0 0 69 -4,-1.3 4,-2.5 1,-0.2 -3,-0.1 0.869 80.5 47.9 -43.6 -54.7 12.5 -56.2 -32.7 42 43 A G H 34 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.2 5,-0.1 0.777 114.3 45.6 -65.5 -32.4 14.8 -53.2 -33.0 43 44 A D H <4 S+ 0 0 144 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.907 116.4 44.8 -75.8 -40.9 12.1 -50.8 -34.0 44 45 A L H < S+ 0 0 115 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.834 126.7 29.9 -69.4 -33.2 9.6 -52.0 -31.4 45 46 A M S < S- 0 0 119 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.1 -0.635 81.2-171.9-134.4 69.4 12.2 -52.0 -28.6 46 47 A P - 0 0 57 0, 0.0 -3,-0.1 0, 0.0 -4,-0.0 -0.121 36.6-113.1 -65.5 161.2 15.0 -49.4 -29.2 47 48 A I S S- 0 0 96 1,-0.1 -5,-0.0 -5,-0.1 3,-0.0 0.827 100.3 -7.5 -61.0 -37.3 18.2 -49.2 -27.1 48 49 A H S S- 0 0 82 0, 0.0 -1,-0.1 0, 0.0 283,-0.0 -0.925 106.2 -58.4-151.2 168.4 16.9 -45.8 -25.7 49 50 A P - 0 0 49 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.268 45.6-179.0 -60.7 137.8 14.0 -43.6 -26.7 50 51 A K - 0 0 134 282,-0.0 281,-0.1 -4,-0.0 2,-0.0 -0.781 16.9-157.2-134.1 86.4 13.9 -42.5 -30.3 51 52 A S - 0 0 44 279,-0.5 48,-0.0 -2,-0.3 0, 0.0 -0.330 23.5-143.7 -68.3 145.1 10.9 -40.3 -30.8 52 53 A K S S+ 0 0 175 2,-0.1 -1,-0.1 -2,-0.0 41,-0.1 0.782 87.3 87.4 -68.4 -31.6 9.1 -39.7 -34.1 53 54 A A S S- 0 0 4 39,-0.1 -2,-0.1 37,-0.1 46,-0.1 -0.440 73.5-150.8 -62.6 144.0 8.6 -36.1 -32.7 54 55 A V - 0 0 59 -2,-0.1 37,-0.2 274,-0.0 273,-0.1 -0.869 25.6 -95.1-114.5 151.9 11.6 -33.8 -33.4 55 56 A P + 0 0 34 0, 0.0 2,-0.3 0, 0.0 273,-0.2 -0.401 57.6 168.6 -56.3 142.8 12.9 -30.9 -31.3 56 57 A H E -A 327 0A 62 271,-1.2 271,-2.1 2,-0.0 2,-0.4 -0.989 28.0-145.1-161.0 153.0 11.3 -27.7 -32.8 57 58 A V E -A 326 0A 34 -2,-0.3 2,-0.5 269,-0.2 269,-0.2 -0.966 6.1-160.2-125.0 135.1 10.8 -24.0 -32.1 58 59 A W E -A 325 0A 42 267,-3.2 267,-2.5 -2,-0.4 2,-0.3 -0.981 21.0-130.4-114.7 129.8 7.8 -21.8 -32.9 59 60 A K > - 0 0 73 -2,-0.5 4,-2.5 265,-0.2 3,-0.3 -0.592 5.8-141.8 -77.9 133.7 8.3 -18.0 -33.0 60 61 A W H > S+ 0 0 11 -2,-0.3 4,-3.3 1,-0.2 5,-0.2 0.892 102.0 59.1 -60.9 -36.6 5.8 -16.0 -31.0 61 62 A S H > S+ 0 0 70 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.888 109.5 43.7 -62.2 -37.3 5.8 -13.3 -33.7 62 63 A T H > S+ 0 0 53 -3,-0.3 4,-2.4 2,-0.2 5,-0.2 0.934 113.3 50.5 -69.7 -48.6 4.7 -15.9 -36.2 63 64 A L H X S+ 0 0 9 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.904 111.6 49.3 -56.4 -45.2 2.1 -17.4 -33.9 64 65 A L H X S+ 0 0 20 -4,-3.3 4,-2.8 2,-0.2 -1,-0.2 0.891 108.9 51.8 -60.9 -43.4 0.7 -14.0 -33.2 65 66 A R H X S+ 0 0 149 -4,-1.7 4,-2.4 -5,-0.2 -2,-0.2 0.944 114.4 42.7 -58.6 -51.1 0.4 -13.1 -36.9 66 67 A L H X S+ 0 0 93 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.838 114.8 50.1 -66.0 -35.4 -1.5 -16.3 -37.7 67 68 A A H X S+ 0 0 0 -4,-2.2 4,-1.8 -5,-0.2 -2,-0.2 0.927 112.6 47.4 -70.3 -42.3 -3.7 -16.0 -34.5 68 69 A R H X S+ 0 0 135 -4,-2.8 4,-1.1 2,-0.2 -2,-0.2 0.902 111.1 49.5 -64.3 -43.6 -4.6 -12.4 -35.4 69 70 A K H >X S+ 0 0 107 -4,-2.4 4,-2.2 1,-0.2 3,-0.6 0.901 109.7 52.9 -63.7 -37.1 -5.3 -13.2 -39.0 70 71 A S H 3X S+ 0 0 28 -4,-1.8 4,-2.2 1,-0.3 -1,-0.2 0.852 102.0 60.6 -64.9 -35.9 -7.6 -16.0 -37.7 71 72 A G H 3< S+ 0 0 21 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.820 109.8 41.3 -57.1 -33.5 -9.2 -13.4 -35.6 72 73 A E H << S+ 0 0 137 -4,-1.1 -2,-0.2 -3,-0.6 -1,-0.2 0.906 124.6 32.5 -78.2 -45.1 -10.3 -11.6 -38.8 73 74 A L H < S+ 0 0 127 -4,-2.2 -2,-0.2 -5,-0.1 -3,-0.2 0.594 110.1 57.2 -96.1 -17.6 -11.3 -14.5 -40.9 74 75 A V < - 0 0 71 -4,-2.2 2,-0.2 -5,-0.2 -1,-0.1 -0.964 68.4-141.4-125.7 121.6 -12.7 -17.1 -38.6 75 76 A P - 0 0 118 0, 0.0 2,-0.4 0, 0.0 -3,-0.1 -0.533 18.2-131.9 -79.3 148.3 -15.7 -16.7 -36.2 76 77 A V + 0 0 30 -2,-0.2 2,-0.3 -5,-0.1 38,-0.2 -0.795 53.3 94.9 -95.8 140.9 -15.5 -18.4 -32.8 77 78 A G > - 0 0 26 -2,-0.4 4,-1.4 39,-0.1 3,-0.1 -0.978 65.0 -9.3 173.7-161.3 -18.5 -20.4 -31.6 78 79 A R T 4 S+ 0 0 86 -2,-0.3 2,-1.5 2,-0.2 4,-0.0 -0.082 111.6 21.0 -56.7 150.8 -20.2 -23.8 -31.3 79 80 A G T 4 S+ 0 0 57 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 -0.505 128.8 43.1 94.0 -69.5 -18.9 -26.9 -33.0 80 81 A G T 4 S- 0 0 71 -2,-1.5 2,-1.9 1,-0.1 -1,-0.2 0.716 91.4-169.6 -73.8 -28.4 -15.4 -25.8 -33.6 81 82 A E < + 0 0 11 -4,-1.4 2,-0.3 2,-0.1 -1,-0.1 -0.234 53.7 34.5 74.5 -47.5 -15.5 -24.5 -30.0 82 83 A R - 0 0 42 -2,-1.9 2,-1.3 2,-0.1 27,-0.1 -0.992 68.4-129.8-142.7 143.5 -12.3 -22.5 -29.9 83 84 A R + 0 0 11 -2,-0.3 25,-2.0 25,-0.3 2,-0.4 -0.656 60.1 143.6 -88.6 76.0 -10.2 -20.4 -32.1 84 85 A A E -G 107 0B 31 -2,-1.3 2,-0.6 23,-0.2 23,-0.2 -0.926 42.4-150.6-124.3 142.1 -7.0 -22.2 -31.2 85 86 A L E -G 106 0B 41 21,-2.5 21,-2.0 -2,-0.4 2,-0.3 -0.951 18.2-144.1-119.1 112.2 -4.1 -23.2 -33.4 86 87 A G E -G 105 0B 28 -2,-0.6 2,-0.6 19,-0.2 19,-0.3 -0.566 15.2-122.7 -80.8 138.9 -2.3 -26.3 -32.4 87 88 A L - 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