==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-JUL-11 3T67 . COMPND 2 MOLECULE: PROTOCATECHUATE 3,4-DIOXYGENASE ALPHA CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR V.M.PURPERO,J.D.LIPSCOMB . 1314 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51960.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 749 57.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 93 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 248 18.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 21 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 3 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 . 99 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 166 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 9 7 2 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 . 9 12 6 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 0 PARALLEL BRIDGES PER LADDER . 16 5 6 3 12 6 6 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 . 11 6 0 9 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 P 0 0 109 0, 0.0 2,-0.4 0, 0.0 1265,-0.0 0.000 360.0 360.0 360.0 171.2 4.0 -28.2 -9.7 2 2 A I - 0 0 157 1,-0.0 2,-0.5 0, 0.0 0, 0.0 -0.593 360.0-167.5 -74.9 124.3 6.4 -28.1 -12.7 3 3 A E - 0 0 161 -2,-0.4 2,-0.1 3,-0.0 -1,-0.0 -0.967 2.5-161.4-117.6 120.1 5.2 -25.6 -15.2 4 4 A L - 0 0 57 -2,-0.5 687,-0.2 1,-0.2 686,-0.1 -0.256 43.6 -67.9 -85.3 179.5 6.8 -25.6 -18.7 5 5 A L - 0 0 82 685,-2.0 -1,-0.2 684,-0.1 827,-0.2 -0.498 64.3-109.7 -59.7 137.3 6.7 -22.8 -21.3 6 6 A P - 0 0 51 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.476 31.9-108.2 -73.0 147.0 3.1 -22.6 -22.5 7 7 A E - 0 0 5 -2,-0.1 823,-0.2 1,-0.1 799,-0.1 -0.412 40.9 -95.7 -67.4 143.9 2.4 -23.8 -26.0 8 8 A T - 0 0 0 821,-2.6 -1,-0.1 -2,-0.1 2,-0.1 -0.464 51.5-111.5 -54.6 127.4 1.6 -21.1 -28.5 9 9 A P - 0 0 0 0, 0.0 771,-0.3 0, 0.0 610,-0.1 -0.412 28.5-116.2 -73.0 144.9 -2.3 -20.9 -28.6 10 10 A S - 0 0 2 769,-0.1 2,-0.3 -2,-0.1 769,-0.3 -0.283 28.5-171.7 -67.9 155.1 -4.2 -22.1 -31.7 11 11 A Q - 0 0 2 767,-1.9 127,-0.1 608,-0.1 767,-0.1 -0.975 36.7 -81.8-138.6 162.6 -6.3 -19.8 -33.9 12 12 A T - 0 0 1 -2,-0.3 124,-0.2 1,-0.1 121,-0.2 -0.187 27.9-134.0 -56.6 145.7 -8.6 -20.5 -36.8 13 13 A A - 0 0 2 122,-0.5 3,-0.3 119,-0.4 120,-0.2 0.736 46.7-146.7 -68.6 -23.1 -7.0 -21.0 -40.2 14 14 A G > - 0 0 6 118,-0.3 3,-1.3 121,-0.2 119,-0.3 0.105 29.6 -67.0 73.3 173.2 -9.8 -18.7 -41.5 15 15 A P T 3 S+ 0 0 39 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.588 128.5 57.9 -78.2 -9.5 -11.5 -18.8 -44.9 16 16 A Y T >> + 0 0 33 -3,-0.3 3,-1.9 1,-0.2 4,-0.5 0.175 64.0 118.8-105.9 19.4 -8.4 -17.8 -46.9 17 17 A V H X> + 0 0 0 -3,-1.3 4,-2.4 1,-0.3 3,-1.1 0.811 64.7 71.9 -47.5 -33.3 -6.3 -20.7 -45.7 18 18 A H H 3> S+ 0 0 0 -3,-0.3 4,-2.2 1,-0.3 8,-0.4 0.819 85.8 62.3 -56.5 -35.0 -6.0 -21.8 -49.4 19 19 A I H <4 S+ 0 0 1 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.882 116.3 30.5 -66.9 -28.3 -3.8 -18.9 -50.3 20 20 A G H << S+ 0 0 1 -3,-1.1 -2,-0.2 -4,-0.5 -1,-0.2 0.800 138.4 18.3 -91.5 -33.9 -1.1 -20.2 -47.9 21 21 A L H < S+ 0 0 4 -4,-2.4 -3,-0.2 1,-0.2 -2,-0.2 0.445 130.1 33.9-124.9 -4.2 -1.7 -24.0 -48.0 22 22 A A >X + 0 0 3 -4,-2.2 4,-1.1 -5,-0.3 3,-0.6 -0.498 66.3 177.2-152.1 68.1 -3.8 -24.9 -51.1 23 23 A L H >>>S+ 0 0 8 1,-0.3 5,-1.9 2,-0.2 3,-0.6 0.824 74.4 52.7 -58.4 -47.9 -2.6 -22.4 -53.7 24 24 A E H >45S+ 0 0 133 1,-0.2 3,-2.1 3,-0.2 -1,-0.3 0.921 106.7 55.7 -43.0 -52.1 -4.6 -23.7 -56.7 25 25 A A H <45S+ 0 0 31 -3,-0.6 -1,-0.2 1,-0.3 -2,-0.2 0.774 99.1 58.2 -65.0 -31.2 -7.8 -23.4 -54.7 26 26 A A H <<5S- 0 0 1 -4,-1.1 688,-2.0 -3,-0.6 -1,-0.3 0.680 123.8-104.3 -69.1 -16.1 -7.4 -19.8 -53.8 27 27 A G T <<5S+ 0 0 46 -3,-2.1 -3,-0.2 -4,-0.6 -2,-0.2 0.666 80.7 131.4 95.7 27.5 -7.3 -19.1 -57.5 28 28 A N < - 0 0 32 -5,-1.9 -1,-0.3 -4,-0.2 -2,-0.1 -0.785 63.2 -94.9-123.7 154.9 -3.5 -18.6 -57.5 29 29 A P - 0 0 94 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.302 42.0-130.9 -60.0 143.7 -0.3 -19.7 -59.2 30 30 A T - 0 0 84 1,-0.1 2,-0.1 -7,-0.1 4,-0.1 -0.544 11.7-121.4 -92.5 161.5 1.6 -22.7 -57.7 31 31 A R - 0 0 42 -2,-0.2 -1,-0.1 2,-0.1 3,-0.1 -0.419 40.2 -93.2 -90.4 175.0 5.3 -23.0 -56.8 32 32 A D S S+ 0 0 169 1,-0.2 2,-0.5 -2,-0.1 627,-0.1 0.882 114.4 32.8 -59.4 -42.2 7.5 -25.7 -58.3 33 33 A Q S S+ 0 0 51 625,-0.4 2,-0.3 2,-0.0 -1,-0.2 -0.979 71.8 174.8-121.2 126.2 6.9 -28.0 -55.4 34 34 A E - 0 0 37 -2,-0.5 2,-0.7 -3,-0.1 -13,-0.0 -0.969 32.1-126.5-127.8 146.4 3.6 -28.2 -53.5 35 35 A I + 0 0 4 -2,-0.3 2,-0.1 58,-0.1 58,-0.1 -0.821 55.3 142.6 -88.4 113.6 2.4 -30.5 -50.7 36 36 A W - 0 0 64 -2,-0.7 58,-1.6 2,-0.2 59,-0.1 -0.396 57.4 -60.8-141.0-147.8 -0.9 -31.9 -52.0 37 37 A N S S+ 0 0 16 56,-0.2 70,-2.9 -2,-0.1 2,-0.7 0.231 92.6 90.0-102.4 10.4 -3.3 -34.8 -52.3 38 38 A R B +a 107 0A 163 68,-0.2 70,-0.2 1,-0.2 -2,-0.2 -0.839 39.3 164.3-108.3 93.2 -1.4 -37.5 -54.2 39 39 A L + 0 0 4 68,-2.4 51,-2.3 -2,-0.7 2,-0.4 0.782 65.2 47.5 -77.5 -28.6 0.4 -39.6 -51.6 40 40 A A B -E 89 0B 10 67,-1.3 49,-0.2 49,-0.2 -1,-0.1 -0.955 68.2-147.5-122.6 131.2 1.1 -42.4 -54.0 41 41 A K > - 0 0 82 47,-3.0 3,-2.7 -2,-0.4 47,-0.0 -0.584 45.1 -97.7 -78.6 157.7 2.6 -42.5 -57.6 42 42 A P T 3 S+ 0 0 119 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.767 123.9 56.5 -45.2 -33.5 1.2 -45.3 -59.8 43 43 A D T 3 S+ 0 0 112 2,-0.0 45,-0.1 45,-0.0 46,-0.1 0.332 76.7 116.8 -85.9 -1.6 4.3 -47.4 -59.0 44 44 A A S < S- 0 0 5 -3,-2.7 4,-0.1 44,-0.3 -4,-0.1 -0.516 71.0-112.6 -67.0 139.6 3.9 -47.4 -55.2 45 45 A P S S+ 0 0 104 0, 0.0 30,-0.4 0, 0.0 2,-0.2 -0.361 75.3 48.5 -67.9 153.8 3.4 -50.9 -53.7 46 46 A G S S- 0 0 43 29,-0.1 2,-0.7 28,-0.1 28,-0.0 -0.491 100.5 -40.3 110.9-179.2 -0.0 -51.7 -52.2 47 47 A E - 0 0 81 63,-0.3 63,-2.3 -2,-0.2 2,-0.3 -0.757 58.8-136.2 -86.6 114.1 -3.7 -51.3 -53.1 48 48 A H E +B 109 0A 49 -2,-0.7 133,-0.4 61,-0.2 2,-0.3 -0.541 31.8 178.2 -72.7 129.6 -4.2 -48.0 -54.8 49 49 A I E -B 108 0A 0 59,-2.7 59,-2.5 -2,-0.3 2,-0.4 -0.955 28.9-136.2-136.1 151.0 -7.3 -46.2 -53.6 50 50 A L E -Bc 107 182A 22 131,-2.1 133,-2.0 -2,-0.3 2,-0.4 -0.910 20.8-163.3 -99.8 131.9 -9.3 -43.0 -54.0 51 51 A L E +Bc 106 183A 0 55,-2.7 55,-2.4 -2,-0.4 2,-0.3 -0.946 15.8 165.3-112.9 140.9 -10.6 -41.3 -50.9 52 52 A L E +Bc 105 184A 13 131,-2.0 133,-3.0 -2,-0.4 2,-0.3 -0.982 0.3 152.0-149.1 158.6 -13.3 -38.6 -51.0 53 53 A G E -B 104 0A 0 51,-1.5 51,-2.3 -2,-0.3 2,-0.3 -0.985 30.1-127.7-175.5 166.7 -15.7 -36.9 -48.7 54 54 A Q E -B 103 0A 32 -2,-0.3 133,-2.4 49,-0.2 2,-0.4 -0.881 21.2-136.4-124.7 157.8 -17.7 -33.9 -47.7 55 55 A V E -f 187 0C 0 47,-0.6 8,-3.0 8,-0.3 2,-0.4 -0.965 18.3-163.5-120.8 130.8 -17.8 -31.9 -44.5 56 56 A Y E -fG 188 62C 49 131,-2.7 133,-2.8 -2,-0.4 134,-0.4 -0.927 8.3-142.3-119.3 142.6 -21.0 -30.8 -42.7 57 57 A D > - 0 0 14 4,-2.8 3,-1.8 -2,-0.4 576,-0.2 -0.170 44.9 -82.5 -86.5-173.7 -21.7 -28.2 -40.1 58 58 A G T 3 S+ 0 0 22 574,-2.5 134,-0.2 1,-0.3 575,-0.1 0.626 128.5 54.2 -70.5 -15.7 -24.2 -28.5 -37.2 59 59 A N T 3 S- 0 0 59 573,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.299 121.2-105.2 -96.1 6.6 -27.1 -27.3 -39.4 60 60 A G S < S+ 0 0 49 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.627 76.8 137.0 80.1 13.6 -26.3 -30.1 -42.0 61 61 A H - 0 0 22 1,-0.1 -4,-2.8 303,-0.0 -1,-0.3 -0.702 59.8 -97.9 -97.8 147.8 -24.8 -27.6 -44.5 62 62 A L B -G 56 0C 27 -2,-0.3 2,-0.9 -6,-0.2 -6,-0.2 -0.308 22.5-138.4 -62.2 136.7 -21.6 -28.2 -46.5 63 63 A V > - 0 0 0 -8,-3.0 3,-0.7 39,-0.2 -8,-0.3 -0.884 25.2-180.0 -93.6 104.3 -18.3 -26.7 -45.2 64 64 A R T 3 S+ 0 0 101 -2,-0.9 38,-0.2 1,-0.2 -1,-0.1 0.434 71.4 54.0 -93.2 2.0 -17.0 -25.4 -48.5 65 65 A D T 3 S+ 0 0 9 68,-0.1 68,-0.3 37,-0.1 -1,-0.2 0.020 74.9 141.1-125.4 27.4 -13.7 -24.0 -47.1 66 66 A S < - 0 0 0 -3,-0.7 31,-1.7 66,-0.1 2,-0.4 -0.349 33.4-160.5 -67.1 145.5 -12.3 -27.0 -45.2 67 67 A F E -HI 96 131D 0 64,-2.9 64,-3.1 29,-0.2 2,-0.4 -0.999 11.1-166.9-128.5 130.1 -8.6 -27.8 -45.2 68 68 A L E -HI 95 130D 0 27,-2.8 27,-2.4 -2,-0.4 2,-0.4 -0.946 12.0-165.1-123.9 136.2 -7.4 -31.3 -44.3 69 69 A E E -HI 94 129D 6 60,-2.4 60,-2.5 -2,-0.4 2,-0.3 -0.959 14.7-164.0-115.2 138.5 -4.1 -32.8 -43.5 70 70 A V E -HI 93 128D 1 23,-2.6 23,-1.9 -2,-0.4 2,-0.4 -0.926 12.3-174.4-126.2 150.2 -3.6 -36.6 -43.6 71 71 A W E +HI 92 127D 2 56,-2.1 56,-2.7 -2,-0.3 2,-0.3 -0.982 19.3 156.9-144.8 122.2 -0.9 -38.9 -42.2 72 72 A Q E - I 0 126D 1 19,-2.3 8,-0.5 -2,-0.4 54,-0.1 -0.982 38.7-105.0-146.6 157.2 -0.9 -42.7 -42.8 73 73 A A - 0 0 1 52,-0.5 6,-0.2 -2,-0.3 17,-0.1 -0.395 39.7-109.6 -74.6 159.6 1.4 -45.7 -43.0 74 74 A D > - 0 0 21 4,-3.0 38,-2.8 37,-0.2 3,-1.9 -0.067 49.8 -80.0 -72.2-175.0 2.6 -47.2 -46.2 75 75 A A T 3 S+ 0 0 35 -30,-0.4 38,-0.2 1,-0.3 -29,-0.1 0.742 132.5 57.4 -67.1 -21.8 1.2 -50.6 -47.3 76 76 A N T 3 S- 0 0 133 2,-0.2 -1,-0.3 36,-0.2 3,-0.1 0.470 120.4-106.4 -80.6 -5.5 3.8 -52.3 -44.9 77 77 A G S < S+ 0 0 13 -3,-1.9 2,-0.4 1,-0.3 38,-0.2 0.794 79.6 130.5 80.0 26.6 2.4 -50.5 -41.9 78 78 A E - 0 0 89 36,-0.1 -4,-3.0 -6,-0.0 2,-0.4 -0.949 56.3-130.2-115.7 137.8 5.4 -48.2 -41.7 79 79 A Y - 0 0 2 -2,-0.4 526,-2.6 526,-0.4 2,-0.8 -0.719 15.9-152.4 -85.7 131.4 5.3 -44.4 -41.5 80 80 A Q + 0 0 52 -8,-0.5 11,-1.1 -2,-0.4 12,-0.2 -0.862 20.8 170.6-109.2 100.7 7.5 -42.6 -44.0 81 81 A D + 0 0 55 -2,-0.8 572,-3.0 571,-0.1 2,-1.7 0.611 50.8 96.6 -86.1 -12.2 8.6 -39.2 -42.6 82 82 A A B -m 653 0E 59 570,-0.2 2,-0.3 572,-0.1 572,-0.1 -0.571 68.4-155.2 -81.9 85.6 11.2 -38.3 -45.3 83 83 A Y + 0 0 8 570,-1.9 573,-0.4 -2,-1.7 2,-0.3 -0.445 28.0 152.3 -70.2 125.4 8.9 -36.1 -47.4 84 84 A N > - 0 0 34 -2,-0.3 3,-1.8 5,-0.1 573,-0.1 -0.930 46.4-142.5-156.1 128.3 10.0 -35.9 -51.0 85 85 A L T 3 S+ 0 0 53 -2,-0.3 -1,-0.1 571,-0.3 572,-0.1 0.675 104.3 63.8 -64.7 -14.8 8.0 -35.3 -54.3 86 86 A E T 3 S+ 0 0 162 3,-0.0 -1,-0.3 -3,-0.0 2,-0.1 0.650 82.9 104.0 -77.9 -20.2 10.4 -37.8 -55.9 87 87 A N S < S- 0 0 55 -3,-1.8 3,-0.1 1,-0.1 -43,-0.1 -0.368 71.6-139.7 -66.5 141.6 9.1 -40.6 -53.6 88 88 A A S S+ 0 0 32 1,-0.2 -47,-3.0 -48,-0.1 2,-0.3 0.788 93.9 24.5 -65.0 -28.1 6.7 -43.2 -55.0 89 89 A F B -E 40 0B 24 -49,-0.2 2,-0.4 -46,-0.1 -49,-0.2 -0.999 62.7-174.5-141.5 136.9 4.9 -42.9 -51.7 90 90 A N - 0 0 7 -51,-2.3 -9,-0.1 -2,-0.3 -7,-0.1 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3,-0.1 -36,-0.0 0.986 132.8 10.9 -65.9 -69.0 -18.7 -25.4 -55.5 101 101 A A T 4 S- 0 0 53 2,-0.1 -2,-0.1 -37,-0.1 -1,-0.1 0.634 91.0-131.3 -92.9 -16.3 -19.5 -29.1 -54.6 102 102 A G < + 0 0 0 -4,-1.3 -47,-0.6 1,-0.2 2,-0.3 0.661 58.3 135.9 74.6 19.3 -17.7 -29.2 -51.2 103 103 A E E - B 0 54A 63 -49,-0.1 -5,-1.9 -6,-0.1 2,-0.3 -0.786 36.4-162.4-106.4 138.6 -15.9 -32.5 -51.9 104 104 A W E - B 0 53A 1 -51,-2.3 -51,-1.5 -2,-0.3 2,-0.3 -0.832 8.9-161.8-105.9 158.6 -12.2 -33.3 -51.2 105 105 A T E - B 0 52A 46 -2,-0.3 2,-0.3 -9,-0.3 -53,-0.2 -0.969 8.9-169.7-136.1 158.5 -10.2 -36.1 -52.7 106 106 A L E - B 0 51A 1 -55,-2.4 -55,-2.7 -2,-0.3 2,-0.5 -0.991 11.8-151.1-143.9 141.3 -7.0 -38.0 -51.9 107 107 A H E +aB 38 50A 32 -70,-2.9 -68,-2.4 -2,-0.3 -67,-1.3 -0.969 45.2 118.0-115.2 118.1 -5.0 -40.5 -54.0 108 108 A T E - B 0 49A 1 -59,-2.5 -59,-2.7 -2,-0.5 2,-0.3 -0.711 58.1 -89.6-154.6-167.4 -3.1 -43.0 -52.0 109 109 A V E - B 0 48A 1 -61,-0.3 -61,-0.2 -2,-0.2 -63,-0.1 -0.927 49.1 -94.1-119.5 155.4 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