==== 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 2BUU . 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) . 18912.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 247 56.1 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 . 80 18.2 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 . 41 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 4.8 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 6 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 ANTIPARALLEL BRIDGES PER LADDER . 3 2 0 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 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 0 179 0, 0.0 2,-0.3 0, 0.0 288,-0.2 0.000 360.0 360.0 360.0 153.0 -8.3 -25.3 19.2 2 5 A L - 0 0 55 286,-2.4 2,-0.3 426,-0.1 288,-0.0 -0.773 360.0-122.7-109.3 158.5 -6.4 -23.5 22.0 3 6 A K - 0 0 80 -2,-0.3 424,-0.1 1,-0.1 2,-0.0 -0.722 37.8-101.4 -94.8 145.2 -2.7 -23.6 23.0 4 7 A E - 0 0 10 -2,-0.3 424,-0.2 1,-0.1 -1,-0.1 -0.370 44.9 -98.1 -60.2 141.8 -1.8 -24.6 26.5 5 8 A T - 0 0 4 422,-3.0 -1,-0.1 1,-0.1 2,-0.1 -0.375 50.9-106.6 -57.3 132.7 -1.0 -21.7 28.8 6 9 A P - 0 0 0 0, 0.0 211,-0.1 0, 0.0 -1,-0.1 -0.370 30.7-116.2 -70.2 144.9 2.9 -21.4 28.8 7 10 A S - 0 0 3 370,-0.1 2,-0.3 -2,-0.1 370,-0.2 -0.360 29.6-174.0 -73.1 152.2 4.8 -22.4 31.9 8 11 A Q - 0 0 2 368,-1.7 132,-0.2 209,-0.1 368,-0.1 -0.976 36.3 -87.5-140.6 154.1 6.8 -20.0 34.0 9 12 A T - 0 0 3 -2,-0.3 129,-0.2 1,-0.1 126,-0.1 -0.250 26.5-132.3 -57.8 150.9 9.2 -20.7 36.9 10 13 A G - 0 0 2 127,-0.5 3,-0.3 124,-0.4 125,-0.2 0.765 44.5-147.0 -72.9 -26.2 7.6 -20.9 40.3 11 14 A G > - 0 0 6 123,-0.3 3,-1.3 126,-0.2 124,-0.3 0.022 33.0 -62.9 80.1 170.5 10.4 -18.6 41.6 12 15 A P T 3 S+ 0 0 39 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.633 129.9 55.6 -67.5 -15.6 12.1 -18.6 45.1 13 16 A Y T >> + 0 0 26 -3,-0.3 3,-2.0 1,-0.2 4,-0.5 0.149 62.0 121.2-106.5 19.3 8.9 -17.7 46.9 14 17 A V H <> + 0 0 0 -3,-1.3 4,-2.4 1,-0.3 3,-0.5 0.763 64.4 74.4 -51.2 -24.4 6.7 -20.5 45.7 15 18 A H H 3> S+ 0 0 0 -3,-0.3 4,-2.1 1,-0.2 8,-0.3 0.844 83.1 66.8 -59.8 -33.2 6.2 -21.5 49.4 16 19 A I H <4 S+ 0 0 0 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.943 114.3 26.8 -54.2 -50.7 3.9 -18.5 50.0 17 20 A G H < S+ 0 0 1 -4,-0.5 -1,-0.2 -3,-0.5 -2,-0.2 0.830 134.4 29.7 -83.5 -33.8 1.3 -20.0 47.7 18 21 A L H < S+ 0 0 4 -4,-2.4 -3,-0.2 1,-0.2 -2,-0.2 0.743 134.4 18.4-103.3 -21.0 1.9 -23.7 48.0 19 22 A L >X + 0 0 20 -4,-2.1 3,-1.8 -5,-0.4 4,-1.0 -0.465 66.3 167.7-141.5 62.8 3.4 -24.3 51.5 20 23 A P T 34>S+ 0 0 7 0, 0.0 5,-2.7 0, 0.0 3,-0.4 0.788 72.7 63.7 -53.4 -29.1 2.5 -21.2 53.5 21 24 A K T >45S+ 0 0 122 1,-0.3 3,-1.1 3,-0.2 5,-0.1 0.854 100.6 54.0 -63.7 -31.4 3.5 -22.7 56.8 22 25 A Q T <45S+ 0 0 51 -3,-1.8 -1,-0.3 1,-0.3 -6,-0.1 0.805 109.4 47.2 -72.1 -26.7 7.1 -22.9 55.5 23 26 A A T 3<5S- 0 0 4 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.352 122.5-110.7 -91.3 6.3 6.9 -19.1 54.7 24 27 A N T < 5S+ 0 0 124 -3,-1.1 2,-0.6 -5,-0.2 -3,-0.2 0.847 72.2 138.5 66.8 40.7 5.4 -18.5 58.2 25 28 A I < - 0 0 0 -5,-2.7 2,-1.0 -6,-0.1 3,-0.3 -0.938 34.5-169.0-118.8 112.3 2.0 -17.6 57.0 26 29 A E + 0 0 151 -2,-0.6 3,-0.1 1,-0.2 -5,-0.0 -0.822 42.1 122.9-101.0 98.8 -0.9 -19.0 59.0 27 30 A V + 0 0 25 -2,-1.0 2,-0.3 1,-0.1 -1,-0.2 0.573 56.1 62.6-127.7 -24.4 -3.9 -18.3 56.9 28 31 A F - 0 0 18 -3,-0.3 -1,-0.1 1,-0.2 3,-0.1 -0.818 59.5-150.3-107.8 148.7 -5.6 -21.6 56.2 29 32 A E S S+ 0 0 174 -2,-0.3 2,-0.6 1,-0.2 -1,-0.2 0.917 93.7 43.8 -78.0 -45.1 -7.1 -24.1 58.7 30 33 A H S S- 0 0 97 226,-0.5 2,-0.5 2,-0.0 -1,-0.2 -0.878 76.5-169.3-105.1 123.7 -6.3 -27.1 56.5 31 34 A N - 0 0 40 -2,-0.6 2,-0.2 -3,-0.1 -12,-0.1 -0.943 22.0-124.9-118.6 131.6 -2.9 -27.1 54.9 32 35 A L + 0 0 33 -2,-0.5 2,-0.2 -14,-0.1 63,-0.1 -0.485 45.6 162.0 -70.7 138.4 -1.7 -29.5 52.2 33 36 A D - 0 0 81 -2,-0.2 63,-1.7 61,-0.2 64,-0.1 -0.697 49.9 -84.9-144.5-163.3 1.4 -31.4 53.3 34 37 A N S S+ 0 0 40 61,-0.3 75,-2.2 -2,-0.2 2,-0.7 0.122 86.7 98.9-101.3 17.1 3.8 -34.3 52.9 35 38 A N B +a 109 0A 78 73,-0.2 75,-0.2 1,-0.1 -2,-0.2 -0.892 35.4 168.0-111.4 104.5 2.0 -36.9 55.0 36 39 A L + 0 0 4 73,-2.9 2,-0.6 -2,-0.7 56,-0.3 0.432 51.0 97.2 -93.4 3.2 0.0 -39.3 52.8 37 40 A V - 0 0 28 72,-0.5 2,-0.2 54,-0.1 54,-0.1 -0.815 51.1-174.5-101.5 118.1 -0.6 -41.8 55.7 38 41 A Q > - 0 0 92 -2,-0.6 3,-2.0 52,-0.6 52,-0.1 -0.642 43.7 -96.4 -98.3 164.4 -3.9 -41.5 57.5 39 42 A D T 3 S+ 0 0 159 1,-0.3 -1,-0.1 -2,-0.2 51,-0.0 0.881 124.2 36.0 -48.9 -47.1 -4.7 -43.6 60.6 40 43 A N T 3 S+ 0 0 125 2,-0.0 -1,-0.3 49,-0.0 50,-0.2 0.254 85.4 135.1 -94.4 14.8 -6.6 -46.3 58.7 41 44 A T < - 0 0 6 -3,-2.0 2,-0.2 48,-0.1 50,-0.1 -0.422 50.4-131.8 -66.4 136.3 -4.4 -46.2 55.5 42 45 A Q + 0 0 93 -2,-0.1 30,-0.3 2,-0.1 2,-0.1 -0.573 57.1 45.3 -87.1 151.0 -3.5 -49.6 54.2 43 46 A G S S- 0 0 29 -2,-0.2 2,-0.5 28,-0.1 28,-0.0 -0.377 91.0 -44.5 115.0 170.2 -0.0 -50.7 53.2 44 47 A Q - 0 0 80 68,-0.3 68,-2.1 -2,-0.1 2,-0.2 -0.685 57.0-129.2 -84.0 129.1 3.5 -50.7 54.3 45 48 A R E +B 111 0A 109 -2,-0.5 138,-0.4 66,-0.2 2,-0.3 -0.445 34.2 171.0 -71.5 138.3 4.7 -47.3 55.6 46 49 A I E -B 110 0A 8 64,-2.6 64,-2.4 -2,-0.2 2,-0.4 -0.968 28.9-133.6-144.0 163.5 7.8 -45.9 54.1 47 50 A R E -Bc 109 184A 66 136,-2.2 138,-2.7 -2,-0.3 2,-0.5 -0.962 15.6-159.7-117.0 136.4 9.7 -42.6 54.2 48 51 A L E +Bc 108 185A 0 60,-2.5 60,-2.2 -2,-0.4 2,-0.3 -0.972 26.1 156.2-113.7 127.3 11.0 -41.2 51.0 49 52 A E E +Bc 107 186A 7 136,-2.5 138,-2.9 -2,-0.5 2,-0.3 -0.978 4.3 117.2-148.5 161.3 13.8 -38.6 51.3 50 53 A G E -B 106 0A 0 56,-1.7 56,-2.2 -2,-0.3 2,-0.3 -0.976 46.5 -97.7 171.3-162.3 16.8 -37.0 49.5 51 54 A Q - 0 0 25 -2,-0.3 138,-2.5 54,-0.2 2,-0.4 -0.899 23.6-127.4-138.0 168.2 18.1 -33.7 48.2 52 55 A V E -e 189 0B 0 52,-0.4 8,-2.5 8,-0.3 2,-0.3 -0.980 26.7-156.0-120.1 129.5 18.1 -32.1 44.7 53 56 A F E -eF 190 59B 29 136,-2.9 138,-2.6 -2,-0.4 139,-0.4 -0.875 3.1-143.3-112.5 146.4 21.5 -31.0 43.4 54 57 A D > - 0 0 17 4,-2.7 3,-1.9 -2,-0.3 177,-0.2 -0.184 46.1 -78.7 -90.5-174.3 22.3 -28.3 40.7 55 58 A G T 3 S+ 0 0 28 175,-2.1 139,-0.1 1,-0.3 176,-0.1 0.544 130.6 54.2 -64.8 -15.7 25.1 -28.4 38.2 56 59 A L T 3 S- 0 0 121 2,-0.2 -1,-0.3 174,-0.1 137,-0.0 0.348 120.7-106.8 -94.7 1.1 27.8 -27.4 40.7 57 60 A G S < S+ 0 0 49 -3,-1.9 -2,-0.1 1,-0.3 136,-0.0 0.696 77.5 135.1 82.8 18.0 26.7 -30.4 43.0 58 61 A L - 0 0 97 1,-0.1 -4,-2.7 0, 0.0 -1,-0.3 -0.806 59.0-109.0-102.2 144.1 25.1 -28.0 45.5 59 62 A P B -F 53 0B 36 0, 0.0 2,-0.6 0, 0.0 -6,-0.3 -0.311 25.7-120.4 -70.9 147.5 21.7 -28.7 46.9 60 63 A L - 0 0 0 -8,-2.5 3,-0.4 44,-0.2 -8,-0.3 -0.829 25.2-171.5 -83.9 123.1 18.7 -26.6 45.9 61 64 A R S S+ 0 0 139 -2,-0.6 43,-0.2 1,-0.2 -1,-0.1 0.236 80.5 47.4-101.3 15.7 17.4 -25.0 49.1 62 65 A D S S+ 0 0 9 73,-0.1 73,-0.2 42,-0.1 -1,-0.2 0.232 79.9 129.2-135.1 19.0 14.3 -23.5 47.6 63 66 A V - 0 0 0 -3,-0.4 36,-2.4 71,-0.1 2,-0.4 -0.390 42.7-153.0 -81.0 147.0 12.9 -26.5 45.6 64 67 A L E -GH 98 133C 0 69,-2.8 69,-2.5 34,-0.2 2,-0.4 -0.967 13.2-165.6-118.7 133.3 9.3 -27.7 46.0 65 68 A I E -GH 97 132C 0 32,-2.9 32,-2.8 -2,-0.4 2,-0.3 -0.950 9.0-174.5-124.2 142.0 8.4 -31.3 45.4 66 69 A E E -GH 96 131C 0 65,-2.2 65,-2.2 -2,-0.4 2,-0.3 -0.976 6.8-160.8-128.1 151.0 5.1 -33.2 44.8 67 70 A I E -GH 95 130C 0 28,-1.7 28,-1.4 -2,-0.3 2,-0.4 -0.936 3.9-167.1-128.6 152.5 4.4 -36.9 44.4 68 71 A W E +GH 94 129C 0 61,-2.1 61,-2.7 -2,-0.3 2,-0.3 -0.996 23.3 153.2-139.6 130.7 1.5 -38.8 43.0 69 72 A Q - 0 0 0 24,-1.8 2,-0.1 -2,-0.4 59,-0.1 -0.973 38.7-103.0-157.1 166.2 1.0 -42.5 43.5 70 73 A A - 0 0 1 57,-0.4 6,-0.2 -2,-0.3 23,-0.1 -0.445 42.2-101.8 -88.6 167.8 -1.4 -45.4 43.7 71 74 A D > - 0 0 0 4,-2.9 43,-2.6 42,-0.1 3,-2.2 -0.045 52.9 -75.3 -77.1-171.5 -2.5 -47.2 46.9 72 75 A T T 3 S+ 0 0 41 -30,-0.3 43,-0.2 1,-0.3 -1,-0.1 0.759 133.4 48.2 -62.7 -24.1 -1.2 -50.5 48.2 73 76 A N T 3 S- 0 0 88 41,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.299 120.6-103.3 -99.4 12.8 -3.2 -52.4 45.6 74 77 A G S < S+ 0 0 0 -3,-2.2 2,-0.4 1,-0.3 -2,-0.1 0.802 78.3 132.5 72.0 32.8 -2.1 -50.3 42.6 75 78 A V - 0 0 2 41,-0.1 -4,-2.9 11,-0.1 -1,-0.3 -0.948 52.1-132.5-115.0 134.2 -5.4 -48.3 42.3 76 79 A Y - 0 0 3 -2,-0.4 2,-2.2 -6,-0.2 5,-0.2 -0.705 14.6-127.9 -86.3 138.7 -5.3 -44.5 42.0 77 80 A P S S+ 0 0 21 0, 0.0 2,-0.3 0, 0.0 174,-0.3 -0.473 77.5 107.4 -83.0 67.5 -7.6 -42.5 44.2 78 81 A S S > S- 0 0 14 -2,-2.2 3,-2.1 172,-0.1 -2,-0.1 -0.992 77.1-129.6-146.2 140.6 -8.9 -40.6 40.9 79 82 A Q T 3 S+ 0 0 175 -2,-0.3 169,-0.1 1,-0.3 -1,-0.1 0.686 108.6 66.2 -63.5 -19.0 -12.1 -40.8 39.0 80 83 A A T 3 S+ 0 0 21 169,-0.2 2,-0.5 289,-0.2 -1,-0.3 0.521 73.3 104.6 -80.9 -6.9 -9.9 -41.3 35.9 81 84 A D < - 0 0 22 -3,-2.1 3,-0.3 -5,-0.2 4,-0.0 -0.678 51.4-171.9 -76.5 125.8 -8.7 -44.7 37.2 82 85 A T + 0 0 96 -2,-0.5 -1,-0.1 1,-0.2 -3,-0.1 0.145 51.5 107.8-104.7 13.6 -10.5 -47.3 35.0 83 86 A Q S S- 0 0 44 2,-0.1 -1,-0.2 -7,-0.1 3,-0.1 0.732 76.1-134.6 -68.7 -21.2 -9.6 -50.5 36.8 84 87 A G + 0 0 82 -3,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.801 64.0 125.0 74.5 21.2 -13.0 -51.0 38.3 85 88 A K - 0 0 126 -4,-0.0 2,-0.5 0, 0.0 -1,-0.3 -0.765 69.3-104.3-110.8 160.7 -11.4 -51.8 41.7 86 88AA Q - 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