==== 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 20-JUN-05 2BUW . 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) . 18991.0 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 . 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 . 39 8.9 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 0 177 0, 0.0 2,-0.3 0, 0.0 288,-0.2 0.000 360.0 360.0 360.0 149.8 -8.2 -25.2 19.1 2 5 A L - 0 0 58 286,-2.2 2,-0.3 426,-0.1 288,-0.1 -0.818 360.0-125.2-111.1 150.9 -6.3 -23.5 22.0 3 6 A K - 0 0 78 -2,-0.3 424,-0.1 1,-0.1 426,-0.0 -0.683 37.4 -99.6 -90.7 145.5 -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 -0.309 45.0 -99.5 -57.1 143.7 -1.7 -24.6 26.5 5 8 A T - 0 0 3 422,-2.8 -1,-0.1 1,-0.1 2,-0.1 -0.447 50.5-107.0 -62.5 134.6 -1.0 -21.6 28.8 6 9 A P - 0 0 0 0, 0.0 211,-0.1 0, 0.0 -1,-0.1 -0.362 30.5-116.4 -70.7 146.4 2.9 -21.4 28.9 7 10 A S - 0 0 4 370,-0.1 2,-0.3 211,-0.1 370,-0.2 -0.330 28.6-173.6 -73.5 157.6 4.8 -22.4 31.9 8 11 A Q - 0 0 1 368,-1.6 132,-0.1 129,-0.1 368,-0.1 -0.970 38.4 -83.5-146.1 154.1 6.9 -19.9 34.0 9 12 A T - 0 0 2 -2,-0.3 129,-0.2 1,-0.1 126,-0.1 -0.193 27.7-133.3 -55.3 146.9 9.2 -20.7 36.9 10 13 A G - 0 0 2 127,-0.6 3,-0.3 124,-0.4 125,-0.2 0.767 47.4-148.8 -70.9 -23.0 7.5 -20.9 40.4 11 14 A G > - 0 0 5 123,-0.4 3,-1.3 126,-0.3 124,-0.3 0.046 30.5 -62.7 78.2 170.7 10.3 -18.6 41.6 12 15 A P T 3 S+ 0 0 34 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.645 130.5 54.2 -68.6 -15.4 12.0 -18.5 45.1 13 16 A Y T >> + 0 0 42 -3,-0.3 3,-2.3 1,-0.2 4,-0.5 0.221 64.1 120.6-106.7 18.2 8.8 -17.5 46.9 14 17 A V H <> + 0 0 0 -3,-1.3 4,-2.1 1,-0.3 3,-0.5 0.758 63.7 74.2 -52.3 -26.1 6.6 -20.4 45.7 15 18 A H H 3> S+ 0 0 0 -3,-0.3 4,-2.0 1,-0.2 8,-0.3 0.809 82.8 66.6 -58.9 -32.3 6.2 -21.4 49.4 16 19 A I H <4 S+ 0 0 0 -3,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.949 113.1 29.2 -55.7 -50.6 3.8 -18.5 50.0 17 20 A G H < S+ 0 0 1 -4,-0.5 -2,-0.2 -3,-0.5 -1,-0.2 0.827 134.0 28.0 -82.6 -28.7 1.2 -20.0 47.7 18 21 A L H < S+ 0 0 3 -4,-2.1 -3,-0.2 1,-0.2 -2,-0.2 0.744 134.7 19.1-108.2 -23.4 1.8 -23.7 48.1 19 22 A L >X + 0 0 20 -4,-2.0 3,-2.1 -5,-0.3 4,-0.9 -0.459 67.1 167.2-140.2 60.6 3.4 -24.3 51.6 20 23 A P G >4>S+ 0 0 6 0, 0.0 5,-2.4 0, 0.0 3,-0.6 0.803 73.2 63.1 -50.0 -33.4 2.4 -21.1 53.5 21 24 A K G >45S+ 0 0 118 1,-0.3 3,-1.1 3,-0.2 -5,-0.1 0.844 99.9 55.0 -62.3 -31.8 3.4 -22.6 56.8 22 25 A Q G <45S+ 0 0 52 -3,-2.1 -1,-0.3 1,-0.3 -6,-0.1 0.780 109.3 46.4 -72.7 -25.7 7.0 -22.8 55.5 23 26 A A G <<5S- 0 0 4 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.267 122.9-110.1 -94.7 11.1 6.9 -19.1 54.8 24 27 A N T < 5S+ 0 0 125 -3,-1.1 2,-0.5 1,-0.2 -3,-0.2 0.857 72.6 137.3 61.9 43.7 5.4 -18.5 58.2 25 28 A I < - 0 0 0 -5,-2.4 2,-0.8 -6,-0.1 3,-0.3 -0.968 34.7-168.3-118.8 117.2 2.0 -17.5 57.1 26 29 A E + 0 0 146 -2,-0.5 3,-0.1 1,-0.2 -5,-0.0 -0.899 43.0 120.2-107.1 106.2 -1.0 -18.9 59.0 27 30 A V + 0 0 27 -2,-0.8 2,-0.3 1,-0.2 -1,-0.2 0.510 57.2 65.6-135.9 -25.9 -4.0 -18.2 56.9 28 31 A F - 0 0 16 -3,-0.3 -1,-0.2 1,-0.1 3,-0.1 -0.782 57.9-154.7-102.3 148.9 -5.6 -21.6 56.1 29 32 A E S S+ 0 0 202 -2,-0.3 2,-0.7 1,-0.2 -1,-0.1 0.898 92.1 46.8 -84.1 -45.3 -7.1 -24.0 58.6 30 33 A H S S- 0 0 68 226,-0.5 2,-0.5 2,-0.0 -1,-0.2 -0.864 77.8-169.7 -97.4 118.3 -6.4 -27.1 56.4 31 34 A N - 0 0 33 -2,-0.7 2,-0.1 -3,-0.1 -12,-0.1 -0.916 21.7-126.3-112.2 130.9 -2.9 -27.1 55.0 32 35 A L + 0 0 23 -2,-0.5 2,-0.2 -14,-0.1 63,-0.1 -0.468 45.4 163.3 -70.4 139.8 -1.7 -29.4 52.2 33 36 A D - 0 0 86 61,-0.2 63,-1.6 2,-0.2 64,-0.1 -0.736 49.8 -86.7-145.6-166.2 1.4 -31.3 53.4 34 37 A N S S+ 0 0 38 61,-0.3 75,-2.2 -2,-0.2 2,-0.7 0.105 86.5 99.9-100.3 19.9 3.9 -34.2 52.9 35 38 A N B +a 109 0A 75 73,-0.2 75,-0.2 1,-0.1 -2,-0.2 -0.895 34.1 166.7-112.0 107.1 2.1 -36.8 55.0 36 39 A L + 0 0 4 73,-2.9 2,-0.6 -2,-0.7 56,-0.3 0.478 51.0 96.1 -94.2 -3.0 0.1 -39.2 52.9 37 40 A V - 0 0 30 72,-0.5 2,-0.2 54,-0.1 54,-0.1 -0.787 51.0-175.9 -95.2 118.2 -0.5 -41.8 55.7 38 41 A Q > - 0 0 80 -2,-0.6 3,-1.6 52,-0.5 52,-0.1 -0.673 43.7 -98.3-102.5 165.2 -3.8 -41.5 57.6 39 42 A D T 3 S+ 0 0 144 1,-0.3 -1,-0.1 -2,-0.2 51,-0.0 0.898 124.2 37.8 -53.0 -44.0 -4.5 -43.7 60.6 40 43 A N T 3 S+ 0 0 106 2,-0.0 -1,-0.3 49,-0.0 50,-0.2 0.387 85.8 130.5 -90.8 7.7 -6.6 -46.2 58.6 41 44 A T < - 0 0 6 -3,-1.6 2,-0.2 48,-0.1 50,-0.1 -0.384 53.3-131.7 -63.9 134.8 -4.4 -46.1 55.5 42 45 A Q + 0 0 95 -2,-0.1 30,-0.3 2,-0.1 2,-0.1 -0.533 57.1 43.7 -86.0 151.8 -3.5 -49.5 54.2 43 46 A G S S- 0 0 31 -2,-0.2 2,-0.5 28,-0.1 30,-0.0 -0.365 91.6 -42.4 112.4 174.2 0.1 -50.7 53.3 44 47 A Q - 0 0 84 68,-0.3 68,-2.1 -2,-0.1 2,-0.2 -0.683 55.8-129.3 -88.0 128.3 3.6 -50.5 54.4 45 48 A R E +B 111 0A 108 -2,-0.5 138,-0.4 66,-0.2 2,-0.3 -0.452 34.7 171.8 -69.4 135.5 4.7 -47.2 55.7 46 49 A I E -B 110 0A 7 64,-2.8 64,-2.4 -2,-0.2 2,-0.4 -0.965 27.9-133.0-141.2 160.0 7.9 -45.9 54.1 47 50 A R E -Bc 109 184A 67 136,-2.0 138,-3.0 -2,-0.3 2,-0.5 -0.946 15.1-159.1-114.0 134.7 9.7 -42.6 54.2 48 51 A L E +Bc 108 185A 0 60,-2.4 60,-2.0 -2,-0.4 2,-0.3 -0.976 25.6 157.9-112.7 124.4 11.0 -41.1 51.0 49 52 A E E +Bc 107 186A 4 136,-2.3 138,-2.7 -2,-0.5 2,-0.3 -0.980 3.4 117.3-146.2 158.6 13.8 -38.5 51.4 50 53 A G E -B 106 0A 0 56,-1.7 56,-2.0 -2,-0.3 2,-0.3 -0.970 45.6 -96.1 175.4-165.6 16.7 -36.9 49.5 51 54 A Q - 0 0 32 -2,-0.3 138,-2.5 54,-0.2 2,-0.5 -0.921 22.3-131.4-134.3 163.5 18.2 -33.7 48.1 52 55 A V E -e 189 0B 0 52,-0.4 8,-2.6 8,-0.4 2,-0.3 -0.972 27.1-158.8-117.2 129.6 18.0 -32.0 44.7 53 56 A F E -eF 190 59B 32 136,-2.7 138,-2.3 -2,-0.5 139,-0.4 -0.871 4.0-143.0-113.9 147.0 21.4 -30.9 43.4 54 57 A D > - 0 0 18 4,-2.7 3,-1.9 -2,-0.3 177,-0.2 -0.215 45.4 -77.9 -92.2-173.8 22.3 -28.3 40.7 55 58 A G T 3 S+ 0 0 26 175,-2.3 139,-0.1 1,-0.3 176,-0.1 0.624 130.6 52.8 -63.0 -16.6 25.1 -28.3 38.2 56 59 A L T 3 S- 0 0 123 2,-0.2 -1,-0.3 174,-0.1 137,-0.0 0.400 120.4-107.6 -94.9 -2.4 27.8 -27.3 40.7 57 60 A G S < S+ 0 0 46 -3,-1.9 -2,-0.1 1,-0.3 136,-0.0 0.699 78.0 133.7 85.0 18.7 26.7 -30.2 42.9 58 61 A L - 0 0 97 1,-0.0 -4,-2.7 0, 0.0 -1,-0.3 -0.772 59.5-107.6-101.3 147.6 25.1 -27.9 45.5 59 62 A P B -F 53 0B 35 0, 0.0 2,-0.6 0, 0.0 -6,-0.3 -0.414 24.3-118.9 -77.8 150.6 21.7 -28.6 46.9 60 63 A L - 0 0 0 -8,-2.6 3,-0.4 44,-0.2 -8,-0.4 -0.795 26.0-172.3 -82.0 120.0 18.6 -26.5 45.9 61 64 A R S S+ 0 0 143 -2,-0.6 43,-0.2 1,-0.2 -1,-0.1 0.301 80.5 47.2 -98.6 11.8 17.5 -24.9 49.1 62 65 A D S S+ 0 0 10 73,-0.1 73,-0.3 42,-0.1 -1,-0.2 0.181 79.7 127.9-133.1 19.5 14.3 -23.5 47.6 63 66 A V - 0 0 0 -3,-0.4 36,-2.2 71,-0.1 2,-0.4 -0.432 43.0-152.3 -83.6 151.6 12.9 -26.4 45.6 64 67 A L E -GH 98 133C 0 69,-2.6 69,-2.5 34,-0.2 2,-0.4 -0.980 13.4-165.9-123.2 134.4 9.3 -27.6 46.0 65 68 A I E -GH 97 132C 0 32,-2.7 32,-2.8 -2,-0.4 2,-0.3 -0.942 9.2-176.2-125.0 143.2 8.4 -31.3 45.4 66 69 A E E -GH 96 131C 0 65,-2.1 65,-2.2 -2,-0.4 2,-0.3 -0.973 7.5-161.0-131.8 154.2 5.1 -33.1 44.9 67 70 A I E -GH 95 130C 0 28,-1.8 28,-1.4 -2,-0.3 2,-0.4 -0.956 5.0-165.9-133.1 155.4 4.4 -36.8 44.4 68 71 A W E +GH 94 129C 0 61,-2.3 61,-2.8 -2,-0.3 2,-0.3 -0.998 23.5 154.2-139.9 131.2 1.5 -38.7 43.0 69 72 A Q - 0 0 0 24,-1.9 59,-0.1 -2,-0.4 2,-0.1 -0.978 38.3-103.7-155.6 165.3 1.1 -42.5 43.5 70 73 A A - 0 0 1 57,-0.4 6,-0.2 -2,-0.3 23,-0.1 -0.346 42.5 -99.8 -86.2 171.6 -1.4 -45.4 43.7 71 74 A D > - 0 0 0 4,-2.9 43,-2.3 42,-0.1 3,-2.1 -0.115 52.5 -76.9 -78.9-171.7 -2.5 -47.1 46.9 72 75 A T T 3 S+ 0 0 40 -30,-0.3 43,-0.2 1,-0.3 -29,-0.1 0.725 133.1 49.0 -63.4 -22.1 -1.1 -50.4 48.2 73 76 A N T 3 S- 0 0 85 41,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.297 121.4-104.5 -99.1 8.7 -3.2 -52.4 45.6 74 77 A G S < S+ 0 0 0 -3,-2.1 2,-0.4 1,-0.3 -2,-0.1 0.809 77.5 133.7 72.8 34.6 -2.0 -50.2 42.7 75 78 A V - 0 0 2 41,-0.1 -4,-2.9 11,-0.1 -1,-0.3 -0.940 51.1-132.0-114.4 136.7 -5.3 -48.3 42.4 76 79 A Y - 0 0 3 -2,-0.4 2,-2.0 -6,-0.2 5,-0.2 -0.683 13.9-128.3 -87.9 139.9 -5.3 -44.5 42.0 77 80 A P S S+ 0 0 19 0, 0.0 174,-0.4 0, 0.0 2,-0.3 -0.489 76.8 104.3 -85.2 70.3 -7.6 -42.4 44.1 78 81 A S S > S- 0 0 15 -2,-2.0 3,-1.9 172,-0.1 -2,-0.1 -0.991 78.4-127.2-149.6 144.2 -8.9 -40.5 41.0 79 82 A Q T 3 S+ 0 0 172 -2,-0.3 169,-0.1 1,-0.3 -1,-0.1 0.672 108.7 67.9 -65.5 -18.2 -12.1 -40.8 39.0 80 83 A A T 3 S+ 0 0 20 169,-0.2 2,-0.5 289,-0.2 -1,-0.3 0.473 73.2 105.3 -81.0 -4.3 -9.8 -41.3 35.9 81 84 A D < - 0 0 23 -3,-1.9 3,-0.3 -5,-0.2 -6,-0.0 -0.690 50.1-173.6 -79.0 124.8 -8.7 -44.7 37.2 82 85 A T + 0 0 91 -2,-0.5 -1,-0.1 1,-0.2 -3,-0.1 0.167 50.5 107.8-105.7 15.1 -10.5 -47.2 35.1 83 86 A Q S S- 0 0 43 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.693 76.3-134.2 -71.1 -13.2 -9.5 -50.4 36.9 84 87 A G + 0 0 83 -3,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.747 64.7 127.0 70.3 15.1 -13.0 -51.0 38.3 85 88 A K - 0 0 125 -4,-0.0 2,-0.4 1,-0.0 -1,-0.3 -0.768 68.1-106.2-107.4 154.5 -11.3 -51.8 41.6 86 88AA Q - 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