==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 17-JUN-05 2BUQ . COMPND 2 MOLECULE: PROTOCATECHUATE 3,4-DIOXYGENASE ALPHA CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER CALCOACETICUS; . AUTHOR M.W.VETTING,M.P.VALLEY,D.A.D'ARGENIO,L.N.ORNSTON, . 440 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19003.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 248 56.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 18.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 0.2 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 . 38 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 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 RESIDUES PER ALPHA HELIX . 2 4 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 0 0 PARALLEL BRIDGES PER LADDER . 5 1 2 0 5 3 1 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 3 0 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 4 A E 0 0 180 0, 0.0 2,-0.3 0, 0.0 288,-0.2 0.000 360.0 360.0 360.0 141.2 -8.2 -25.3 19.1 2 5 A L - 0 0 62 286,-2.5 2,-0.3 285,-0.1 288,-0.0 -0.684 360.0-121.5-102.0 156.1 -6.4 -23.5 21.9 3 6 A K - 0 0 79 -2,-0.3 424,-0.1 1,-0.1 426,-0.0 -0.713 37.6 -98.4 -92.8 147.6 -2.8 -23.6 22.9 4 7 A E - 0 0 11 -2,-0.3 424,-0.2 1,-0.1 -1,-0.1 -0.284 45.6 -98.8 -59.7 143.0 -1.8 -24.6 26.5 5 8 A T - 0 0 4 422,-2.9 -1,-0.1 1,-0.1 424,-0.1 -0.460 51.6-108.3 -58.0 131.8 -1.1 -21.6 28.8 6 9 A P - 0 0 0 0, 0.0 372,-0.3 0, 0.0 211,-0.1 -0.322 30.6-116.1 -71.1 146.1 2.8 -21.3 28.8 7 10 A S - 0 0 4 370,-0.1 2,-0.3 211,-0.1 370,-0.2 -0.342 29.3-173.3 -74.3 156.2 4.7 -22.4 31.9 8 11 A Q - 0 0 2 368,-1.6 132,-0.2 129,-0.1 368,-0.1 -0.966 37.3 -83.1-142.2 157.7 6.8 -19.9 33.9 9 12 A T - 0 0 1 -2,-0.3 129,-0.2 1,-0.1 126,-0.1 -0.231 27.3-130.1 -57.4 153.9 9.1 -20.6 36.9 10 13 A G - 0 0 2 127,-0.6 3,-0.2 124,-0.5 125,-0.2 0.786 46.9-145.0 -73.6 -23.9 7.6 -21.0 40.3 11 14 A G > - 0 0 6 123,-0.4 3,-1.3 126,-0.2 124,-0.3 0.037 31.3 -65.9 79.4 169.9 10.3 -18.5 41.5 12 15 A P T 3 S+ 0 0 40 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.662 130.2 54.8 -70.4 -14.3 12.1 -18.5 45.0 13 16 A Y T >> + 0 0 23 -3,-0.2 3,-2.6 1,-0.2 4,-0.6 0.153 62.1 128.8-105.6 22.6 9.0 -17.8 47.0 14 17 A V H <> + 0 0 0 -3,-1.3 4,-2.1 1,-0.3 3,-0.4 0.755 65.2 69.5 -49.9 -21.2 6.9 -20.7 45.7 15 18 A H H 3> S+ 0 0 0 -3,-0.3 4,-1.7 1,-0.2 8,-0.4 0.767 81.9 70.3 -74.9 -15.3 6.2 -21.6 49.4 16 19 A I H <4 S+ 0 0 0 -3,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.958 114.7 25.6 -64.8 -41.5 4.1 -18.5 50.1 17 20 A G H < S+ 0 0 1 -4,-0.6 -1,-0.2 -3,-0.4 -2,-0.2 0.798 131.5 35.1 -97.7 -23.6 1.4 -20.0 47.9 18 21 A L H < S+ 0 0 3 -4,-2.1 -3,-0.2 1,-0.2 14,-0.2 0.763 133.4 16.3-103.9 -19.5 2.0 -23.6 48.0 19 22 A L >X + 0 0 19 -4,-1.7 3,-1.8 -5,-0.3 4,-0.9 -0.497 66.5 171.8-141.9 65.8 3.2 -24.3 51.7 20 23 A P G >4>S+ 0 0 7 0, 0.0 5,-2.6 0, 0.0 3,-0.7 0.804 75.2 62.1 -52.4 -30.8 2.3 -21.2 53.6 21 24 A K G >45S+ 0 0 102 1,-0.2 3,-1.5 3,-0.2 5,-0.1 0.881 99.5 55.8 -63.3 -31.4 3.3 -22.7 56.9 22 25 A Q G <45S+ 0 0 53 -3,-1.8 -1,-0.2 1,-0.3 -6,-0.1 0.779 109.7 46.3 -71.1 -21.2 6.9 -23.1 55.6 23 26 A A G <<5S- 0 0 4 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.320 123.5-109.0 -98.8 10.1 6.8 -19.3 55.0 24 27 A N T < 5S+ 0 0 127 -3,-1.5 2,-0.5 -5,-0.2 -3,-0.2 0.900 73.0 138.1 66.1 42.2 5.3 -18.7 58.4 25 28 A I < - 0 0 0 -5,-2.6 2,-1.0 -6,-0.1 3,-0.3 -0.953 35.1-167.6-124.5 114.7 1.8 -17.8 57.1 26 29 A E + 0 0 148 -2,-0.5 3,-0.1 1,-0.2 -5,-0.0 -0.695 42.2 123.4-103.2 84.0 -1.3 -19.1 58.9 27 30 A V + 0 0 21 -2,-1.0 2,-0.4 1,-0.1 -1,-0.2 0.659 58.5 64.8-108.3 -24.1 -4.2 -18.3 56.6 28 31 A F - 0 0 15 -3,-0.3 3,-0.1 1,-0.2 -1,-0.1 -0.851 58.2-154.7-108.0 142.8 -5.7 -21.7 56.1 29 32 A E S S+ 0 0 167 -2,-0.4 2,-0.6 1,-0.2 -1,-0.2 0.960 93.2 41.1 -71.5 -50.3 -7.4 -24.0 58.6 30 33 A H S S- 0 0 83 226,-0.5 2,-0.3 2,-0.0 -1,-0.2 -0.851 79.3-167.9 -99.8 122.6 -6.6 -27.1 56.5 31 34 A N - 0 0 48 -2,-0.6 2,-0.3 -3,-0.1 -12,-0.1 -0.825 19.6-124.8-113.1 149.2 -3.2 -27.2 54.9 32 35 A L + 0 0 39 -2,-0.3 2,-0.2 -14,-0.2 63,-0.1 -0.696 44.2 156.6 -88.8 143.1 -1.7 -29.5 52.3 33 36 A D - 0 0 84 -2,-0.3 63,-1.6 2,-0.2 64,-0.1 -0.744 52.1 -81.1-149.6-163.6 1.4 -31.4 53.2 34 37 A N S S+ 0 0 37 61,-0.3 75,-2.4 -2,-0.2 2,-0.7 0.122 87.8 97.7 -96.4 15.0 3.9 -34.3 52.9 35 38 A N B +a 109 0A 75 73,-0.2 -2,-0.2 1,-0.1 75,-0.2 -0.905 35.6 166.6-109.4 107.2 2.0 -36.9 55.0 36 39 A L + 0 0 4 73,-2.7 2,-0.6 -2,-0.7 56,-0.3 0.443 50.9 95.8 -95.0 -4.0 -0.0 -39.3 52.8 37 40 A V - 0 0 27 72,-0.5 2,-0.2 54,-0.1 54,-0.1 -0.814 51.3-174.9 -93.4 120.9 -0.6 -41.8 55.6 38 41 A Q > - 0 0 85 -2,-0.6 3,-1.6 52,-0.5 52,-0.1 -0.636 45.1 -96.7-100.9 167.3 -3.9 -41.4 57.6 39 42 A D T 3 S+ 0 0 146 1,-0.3 -1,-0.1 -2,-0.2 51,-0.0 0.907 123.9 38.6 -54.6 -44.1 -4.5 -43.7 60.6 40 43 A N T 3 S+ 0 0 111 2,-0.1 -1,-0.3 49,-0.0 50,-0.2 0.312 84.2 131.8 -89.9 10.8 -6.5 -46.3 58.6 41 44 A T < - 0 0 4 -3,-1.6 2,-0.2 1,-0.1 50,-0.1 -0.417 54.0-128.8 -66.1 137.3 -4.5 -46.2 55.4 42 45 A Q + 0 0 90 -2,-0.1 30,-0.3 2,-0.1 2,-0.1 -0.543 56.3 40.5 -85.5 150.6 -3.6 -49.6 54.2 43 46 A G S S- 0 0 30 -2,-0.2 2,-0.6 28,-0.1 28,-0.0 -0.441 89.7 -35.7 115.8 175.1 -0.1 -50.8 53.3 44 47 A Q - 0 0 83 68,-0.3 68,-2.3 -2,-0.1 2,-0.3 -0.675 57.3-133.3 -79.8 120.1 3.5 -50.7 54.1 45 48 A R E +B 111 0A 108 -2,-0.6 138,-0.5 66,-0.2 2,-0.3 -0.539 33.5 169.7 -74.8 131.2 4.6 -47.3 55.6 46 49 A I E -B 110 0A 7 64,-2.7 64,-2.7 -2,-0.3 2,-0.4 -0.930 29.8-134.9-138.2 161.4 7.8 -46.0 54.1 47 50 A R E -Bc 109 184A 71 136,-2.0 138,-3.0 -2,-0.3 2,-0.5 -0.957 15.4-159.4-116.4 134.6 9.7 -42.7 54.2 48 51 A L E +Bc 108 185A 0 60,-2.3 60,-2.2 -2,-0.4 2,-0.3 -0.973 25.7 158.6-113.5 129.1 11.0 -41.3 50.9 49 52 A E E +Bc 107 186A 32 136,-2.4 138,-3.0 -2,-0.5 2,-0.3 -0.984 3.9 117.1-148.9 162.0 13.8 -38.7 51.3 50 53 A G E -B 106 0A 0 56,-1.7 56,-2.4 -2,-0.3 2,-0.3 -0.977 45.7 -93.8 170.7-166.4 16.6 -37.1 49.5 51 54 A Q - 0 0 32 -2,-0.3 138,-2.9 54,-0.2 2,-0.5 -0.910 22.3-131.3-134.1 161.7 18.1 -33.9 48.1 52 55 A V E -e 189 0B 0 52,-0.4 8,-2.3 8,-0.3 2,-0.3 -0.982 26.0-157.8-115.4 130.4 18.0 -32.1 44.7 53 56 A F E -eF 190 59B 30 136,-2.8 138,-2.7 -2,-0.5 139,-0.4 -0.860 4.4-144.2-113.1 146.1 21.4 -31.0 43.3 54 57 A D > - 0 0 18 4,-2.2 3,-1.8 -2,-0.3 138,-0.2 -0.154 47.0 -79.0 -90.9-175.1 22.2 -28.3 40.7 55 58 A G T 3 S+ 0 0 27 175,-2.3 139,-0.1 1,-0.3 176,-0.1 0.586 129.8 55.5 -67.5 -11.7 25.0 -28.4 38.1 56 59 A L T 3 S- 0 0 120 2,-0.2 -1,-0.3 174,-0.2 137,-0.1 0.419 119.5-106.3 -95.4 1.0 27.7 -27.4 40.7 57 60 A G S < S+ 0 0 48 -3,-1.8 -2,-0.1 1,-0.3 136,-0.0 0.608 78.2 134.1 85.4 11.7 26.7 -30.4 43.0 58 61 A L - 0 0 99 1,-0.0 -4,-2.2 0, 0.0 -1,-0.3 -0.785 59.3-110.7 -97.8 142.9 25.0 -28.1 45.5 59 62 A P B -F 53 0B 39 0, 0.0 2,-0.6 0, 0.0 -6,-0.2 -0.313 25.2-122.1 -70.0 150.7 21.6 -28.8 47.0 60 63 A L - 0 0 0 -8,-2.3 3,-0.4 44,-0.2 -8,-0.3 -0.843 24.3-172.5 -87.8 121.7 18.6 -26.6 46.0 61 64 A R S S+ 0 0 141 -2,-0.6 43,-0.2 1,-0.2 -1,-0.1 0.262 79.9 50.2-100.6 14.7 17.3 -25.1 49.2 62 65 A D S S+ 0 0 10 73,-0.1 73,-0.3 42,-0.1 -48,-0.2 0.161 78.5 127.7-134.8 20.8 14.2 -23.6 47.6 63 66 A V - 0 0 0 -3,-0.4 36,-1.8 71,-0.1 2,-0.5 -0.466 44.1-152.0 -82.2 144.8 12.8 -26.5 45.6 64 67 A L E -GH 98 133C 0 69,-3.0 69,-2.5 34,-0.2 2,-0.4 -0.977 14.9-167.7-114.6 132.3 9.2 -27.6 46.0 65 68 A I E -GH 97 132C 0 32,-2.8 32,-2.6 -2,-0.5 2,-0.3 -0.935 8.1-175.0-121.5 142.2 8.4 -31.3 45.3 66 69 A E E -GH 96 131C 0 65,-2.1 65,-2.2 -2,-0.4 2,-0.3 -0.975 7.1-159.7-129.4 151.9 5.0 -33.1 44.8 67 70 A I E -GH 95 130C 0 28,-1.8 28,-1.5 -2,-0.3 2,-0.3 -0.935 5.3-167.6-128.3 153.3 4.4 -36.8 44.4 68 71 A W E +GH 94 129C 0 61,-2.1 61,-2.6 -2,-0.3 2,-0.3 -0.994 24.0 151.4-138.6 127.0 1.4 -38.7 42.9 69 72 A Q - 0 0 0 24,-1.9 2,-0.1 -2,-0.3 59,-0.1 -0.976 39.6-100.7-155.9 168.9 1.0 -42.5 43.4 70 73 A A - 0 0 1 57,-0.4 6,-0.2 -2,-0.3 23,-0.1 -0.404 42.5-100.8 -89.5 168.9 -1.5 -45.4 43.7 71 74 A D > - 0 0 1 4,-2.8 43,-2.6 42,-0.1 3,-2.0 -0.025 53.6 -75.7 -76.6-169.4 -2.6 -47.1 46.8 72 75 A T T 3 S+ 0 0 41 -30,-0.3 43,-0.2 1,-0.3 -1,-0.1 0.760 133.3 49.3 -64.9 -21.8 -1.3 -50.4 48.2 73 76 A N T 3 S- 0 0 88 41,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.265 121.1-103.1-101.0 13.9 -3.3 -52.4 45.5 74 77 A G S < S+ 0 0 0 -3,-2.0 2,-0.4 1,-0.2 -2,-0.1 0.774 78.9 131.4 71.7 31.4 -2.1 -50.3 42.6 75 78 A V - 0 0 3 41,-0.1 -4,-2.8 11,-0.1 -1,-0.2 -0.939 52.3-132.1-116.3 132.1 -5.4 -48.3 42.2 76 79 A Y - 0 0 3 -2,-0.4 2,-2.3 -6,-0.2 5,-0.2 -0.688 14.3-128.1 -83.9 142.2 -5.3 -44.5 41.9 77 80 A P S S+ 0 0 19 0, 0.0 2,-0.3 0, 0.0 174,-0.3 -0.469 76.3 109.6 -85.1 67.8 -7.7 -42.5 44.1 78 81 A S S > S- 0 0 15 -2,-2.3 3,-2.2 172,-0.1 -2,-0.1 -0.994 76.4-129.8-142.1 140.7 -8.9 -40.7 40.9 79 82 A Q T 3 S+ 0 0 175 -2,-0.3 -1,-0.1 1,-0.3 169,-0.1 0.694 109.1 64.5 -61.1 -19.9 -12.1 -40.8 39.0 80 83 A A T 3 S+ 0 0 19 169,-0.3 2,-0.5 289,-0.2 -1,-0.3 0.486 73.3 106.9 -82.2 -4.3 -10.0 -41.4 35.9 81 84 A D < - 0 0 22 -3,-2.2 3,-0.3 -5,-0.2 -6,-0.0 -0.665 50.4-171.9 -74.9 126.7 -8.8 -44.7 37.2 82 85 A T + 0 0 93 -2,-0.5 -1,-0.1 1,-0.2 -3,-0.1 0.138 50.8 108.6-105.9 17.6 -10.6 -47.3 35.0 83 86 A Q S S- 0 0 41 2,-0.1 -1,-0.2 -7,-0.1 3,-0.1 0.693 75.0-135.0 -73.0 -15.6 -9.6 -50.5 36.8 84 87 A G + 0 0 84 -3,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.701 65.5 122.1 73.9 11.3 -13.1 -51.1 38.3 85 88 A K S S- 0 0 129 -4,-0.0 2,-0.3 1,-0.0 -1,-0.3 -0.784 70.3-106.0-107.7 155.5 -11.4 -51.9 41.6 86 88AA Q - 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0 0 0 -36,-1.8 7,-0.2 -2,-0.3 2,-0.2 -0.396 48.5 -93.7 -70.0 152.1 13.4 -28.8 51.0 100 98 A D > - 0 0 78 5,-2.0 4,-2.0 1,-0.1 -1,-0.1 -0.519 31.8-128.7 -65.1 135.8 14.7 -27.6 54.3 101 99 A F T 4 S+ 0 0 56 -2,-0.2 -1,-0.1 1,-0.2 -40,-0.1 0.762 103.3 35.3 -60.7 -26.4 16.1 -24.0 53.9 102 100 A G T 4 S+ 0 0 53 3,-0.1 -1,-0.2 1,-0.0 -41,-0.1 0.886 132.0 21.7 -95.9 -42.9 19.4 -24.9 55.5 103 101 A T T 4 S- 0 0 74 2,-0.1 -2,-0.2 -42,-0.1 3,-0.1 0.790 85.7-130.8 -98.7 -27.6 20.1 -28.4 54.5 104 102 A G < + 0 0 0 -4,-2.0 -52,-0.4 1,-0.3 -44,-0.2 0.419 55.7 143.6 89.1 -1.8 18.1 -29.1 51.3 105 103 A F - 0 0 73 -54,-0.1 -5,-2.0 -6,-0.1 -1,-0.3 -0.529 26.3-174.5 -75.3 141.7 16.7 -32.4 52.6 106 104 A W E + B 0 50A 4 -56,-2.4 -56,-1.7 -7,-0.2 2,-0.3 -0.901 3.6 178.6-126.3 158.6 13.1 -33.2 51.6 107 105 A S E - B 0 49A 21 -2,-0.3 2,-0.3 -9,-0.2 -58,-0.2 -0.997 17.1-160.8-157.4 156.0 10.9 -36.1 52.7 108 106 A F E - B 0 48A 0 -60,-2.2 -60,-2.3 -2,-0.3 2,-0.6 -0.989 15.6-142.9-133.2 147.8 7.4 -37.6 52.4 109 107 A N E +aB 35 47A 50 -75,-2.4 -73,-2.7 -2,-0.3 -72,-0.5 -0.954 49.9 130.9-103.8 117.9 5.7 -40.2 54.7 110 108 A T E - 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