==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 27-NOV-07 3BH2 . COMPND 2 MOLECULE: ACETOACETATE DECARBOXYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM ACETOBUTYLICUM ATCC 824; . AUTHOR M.HO,K.N.ALLEN . 976 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41581.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 721 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 411 42.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.2 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 . 0 0.0 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 . 124 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 3 2 0 3 3 5 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 . 0 4 4 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 4 0 3 5 4 4 10 2 4 8 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 4 0 0 0 0 0 0 0 4 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 M 0 0 31 0, 0.0 538,-2.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 124.8 -22.2 9.3 91.0 2 2 A V >> - 0 0 83 536,-0.2 4,-2.2 1,-0.1 3,-1.5 -0.390 360.0-116.3 -62.3 135.9 -24.5 11.1 93.5 3 3 A K H 3> S+ 0 0 66 1,-0.3 4,-1.9 2,-0.2 -1,-0.1 0.830 116.7 55.8 -38.7 -46.6 -28.2 11.4 92.3 4 4 A D H 3> S+ 0 0 120 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.834 109.2 45.5 -60.7 -37.5 -27.7 15.2 92.3 5 5 A E H X4 S+ 0 0 97 -3,-1.5 3,-0.8 2,-0.2 4,-0.3 0.868 107.3 58.4 -72.2 -40.5 -24.7 15.0 89.9 6 6 A V H >< S+ 0 0 0 -4,-2.2 3,-1.4 1,-0.2 -2,-0.2 0.909 103.6 53.9 -50.0 -46.8 -26.5 12.5 87.7 7 7 A I H 3< S+ 0 0 33 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.698 103.2 55.8 -67.4 -24.3 -29.3 15.1 87.1 8 8 A K T << S+ 0 0 128 -3,-0.8 2,-0.3 -4,-0.5 -1,-0.3 0.375 82.9 101.7 -95.1 5.7 -26.8 17.8 86.0 9 9 A Q < - 0 0 44 -3,-1.4 6,-0.1 -4,-0.3 5,-0.1 -0.678 65.6-145.5 -83.3 143.1 -25.3 15.7 83.1 10 10 A I - 0 0 10 -2,-0.3 2,-0.2 9,-0.1 -1,-0.1 0.826 67.8 -18.4 -80.9 -31.5 -26.6 16.7 79.7 11 11 A S S S- 0 0 0 3,-0.2 650,-0.1 2,-0.2 5,-0.1 -0.744 77.2 -51.0-154.0-163.8 -26.4 13.2 78.2 12 12 A T S S+ 0 0 7 648,-0.3 6,-1.1 -2,-0.2 2,-0.2 -0.949 89.4 69.3-137.9 151.2 -25.1 9.7 78.2 13 13 A P S > S- 0 0 0 0, 0.0 3,-1.2 0, 0.0 -2,-0.2 0.351 85.9-138.0 -52.4 138.2 -22.7 7.8 78.4 14 14 A L T 3 S+ 0 0 0 570,-0.4 -3,-0.2 1,-0.3 -4,-0.1 0.869 95.0 30.3 -54.1 -49.1 -22.9 9.3 81.9 15 15 A T T 3 S+ 0 0 46 1,-0.2 -1,-0.3 569,-0.2 -3,-0.1 0.339 134.2 33.0 -95.0 4.3 -19.1 9.9 82.4 16 16 A S S < S- 0 0 8 -3,-1.2 -1,-0.2 -5,-0.1 -2,-0.1 -0.414 89.2-154.1-154.1 69.3 -18.4 10.5 78.7 17 17 A P - 0 0 37 0, 0.0 -3,-0.1 0, 0.0 589,-0.0 -0.069 26.0-116.9 -62.5 150.0 -21.5 12.1 77.1 18 18 A A S S+ 0 0 1 -6,-1.1 88,-0.2 1,-0.1 87,-0.2 0.721 100.6 4.4 -52.4 -25.2 -22.4 11.8 73.5 19 19 A F S S- 0 0 2 86,-0.1 -9,-0.1 87,-0.1 -8,-0.1 -0.975 77.3-119.8-157.0 150.0 -21.9 15.6 73.3 20 20 A P - 0 0 56 0, 0.0 2,-0.1 0, 0.0 -4,-0.0 -0.433 41.7 -87.0 -86.1 170.5 -20.8 18.4 75.6 21 21 A R - 0 0 108 -2,-0.1 645,-0.0 1,-0.1 85,-0.0 -0.352 62.2-131.3 -68.2 157.5 -22.8 21.5 76.6 22 22 A G S S+ 0 0 41 2,-0.1 2,-0.2 -2,-0.1 -1,-0.1 -0.005 74.5 150.5 -86.7-163.6 -22.7 24.5 74.4 23 23 A P - 0 0 82 0, 0.0 2,-0.8 0, 0.0 -2,-0.0 0.476 53.6-154.0 -72.2 152.5 -22.5 27.1 73.1 24 24 A Y - 0 0 6 209,-0.3 209,-2.1 -2,-0.2 2,-0.7 -0.864 8.1-158.2 -99.9 105.7 -21.3 25.5 69.9 25 25 A K E -A 232 0A 111 -2,-0.8 44,-2.2 207,-0.2 2,-1.0 -0.766 3.0-154.2 -92.0 114.8 -19.3 28.1 68.0 26 26 A F E > -AB 231 68A 6 205,-3.1 205,-1.9 -2,-0.7 3,-0.6 -0.778 12.3-165.3 -89.5 98.8 -18.9 27.4 64.3 27 27 A H E 3 S- B 0 67A 71 40,-3.2 40,-0.8 -2,-1.0 203,-0.2 -0.757 71.0 -7.6 -87.5 128.8 -15.7 29.1 63.2 28 28 A N E 3 S- 0 0 50 -2,-0.5 38,-0.8 1,-0.2 2,-0.4 0.907 79.0-173.2 50.2 51.3 -15.4 29.4 59.4 29 29 A R E < -AB 229 65A 30 200,-2.4 200,-2.1 -3,-0.6 2,-0.6 -0.624 13.1-147.4 -67.7 128.9 -18.4 27.3 58.5 30 30 A E E -AB 228 64A 32 34,-2.6 34,-2.3 -2,-0.4 2,-0.3 -0.925 12.9-162.0-112.7 117.0 -18.3 27.0 54.7 31 31 A Y E -AB 227 63A 11 196,-3.6 196,-1.4 -2,-0.6 2,-0.4 -0.723 18.3-179.6 -98.8 143.9 -21.6 26.8 52.9 32 32 A F E -AB 226 62A 0 30,-1.3 30,-1.5 -2,-0.3 2,-0.4 -0.887 20.3-179.5-137.8 102.6 -22.4 25.6 49.4 33 33 A N E -AB 225 61A 1 192,-2.5 192,-1.6 -2,-0.4 2,-0.4 -0.847 13.2-171.3-106.1 142.8 -26.2 25.9 48.8 34 34 A I E -AB 224 60A 0 26,-2.9 26,-3.3 -2,-0.4 2,-0.5 -0.925 5.3-163.6-136.1 109.2 -28.1 25.0 45.6 35 35 A V E +AB 223 59A 10 188,-1.7 187,-2.3 -2,-0.4 188,-1.8 -0.792 25.0 164.8 -86.6 129.5 -31.7 26.0 45.3 36 36 A Y E -AB 221 58A 0 22,-2.3 22,-2.2 -2,-0.5 2,-0.4 -0.960 38.0-104.0-144.6 160.9 -33.4 24.1 42.5 37 37 A R E +AB 220 57A 96 183,-3.0 182,-3.0 -2,-0.3 183,-1.1 -0.718 39.1 175.6 -85.0 136.8 -36.9 23.2 41.1 38 38 A T - 0 0 3 18,-2.5 2,-0.4 -2,-0.4 180,-0.1 -0.703 44.0 -67.9-124.6 179.3 -38.3 19.7 41.7 39 39 A D > - 0 0 67 178,-0.3 4,-1.8 -2,-0.2 5,-0.2 -0.612 40.3-141.7 -70.4 127.2 -41.5 17.8 41.0 40 40 A M H > S+ 0 0 45 -2,-0.4 4,-2.0 1,-0.2 -1,-0.1 0.834 98.1 54.6 -61.6 -38.1 -44.3 19.4 43.1 41 41 A D H > S+ 0 0 120 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.925 108.3 47.6 -60.6 -48.4 -46.0 16.0 43.8 42 42 A A H > S+ 0 0 26 1,-0.2 4,-0.9 2,-0.2 -2,-0.2 0.866 112.7 50.4 -59.8 -41.0 -42.8 14.5 45.2 43 43 A L H X S+ 0 0 0 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.844 105.5 55.3 -68.6 -38.3 -42.2 17.5 47.4 44 44 A R H < S+ 0 0 148 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.893 104.1 54.0 -61.5 -42.1 -45.7 17.5 48.8 45 45 A K H < S+ 0 0 161 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.835 112.6 46.1 -55.4 -35.7 -45.4 13.9 50.1 46 46 A V H < S+ 0 0 9 -4,-0.9 -2,-0.2 -3,-0.2 -1,-0.2 0.789 93.9 82.2 -84.1 -36.7 -42.2 15.0 51.9 47 47 A V S < S- 0 0 7 -4,-1.7 2,-0.2 457,-0.1 6,-0.1 -0.645 74.5-134.6 -82.6 123.9 -43.3 18.2 53.6 48 48 A P > - 0 0 0 0, 0.0 3,-1.7 0, 0.0 444,-0.2 -0.495 32.6 -82.5 -77.4 141.5 -45.2 17.8 56.9 49 49 A E T 3 S+ 0 0 89 442,-2.0 3,-0.1 1,-0.3 447,-0.1 -0.578 110.1 38.7 -67.5 142.7 -48.4 19.7 57.8 50 50 A P T 3 S+ 0 0 29 0, 0.0 36,-0.4 0, 0.0 -1,-0.3 -0.927 98.2 93.3 -90.9 15.2 -48.8 22.4 59.0 51 51 A L < - 0 0 11 -3,-1.7 2,-0.3 34,-0.1 34,-0.2 -0.485 64.7-146.6 -74.4 139.0 -45.9 23.7 56.8 52 52 A E B -C 84 0A 120 32,-2.3 32,-1.3 -2,-0.2 2,-0.4 -0.842 5.1-147.8-115.1 143.8 -46.9 25.1 53.4 53 53 A I + 0 0 45 -2,-0.3 30,-0.1 30,-0.2 -9,-0.0 -0.875 16.9 172.6-108.3 136.3 -45.2 25.1 50.0 54 54 A D S S+ 0 0 145 1,-0.4 -1,-0.2 -2,-0.4 29,-0.1 0.774 73.3 15.5 -96.9 -76.1 -45.5 27.8 47.3 55 55 A E S S- 0 0 123 27,-0.1 2,-2.3 1,-0.0 -1,-0.4 -0.661 89.1-102.2 -98.5 154.4 -43.0 26.9 44.5 56 56 A P + 0 0 27 0, 0.0 -18,-2.5 0, 0.0 2,-0.3 -0.441 66.5 155.2 -78.8 74.6 -41.5 23.4 44.1 57 57 A L E -B 37 0A 36 -2,-2.3 2,-0.4 25,-0.3 -20,-0.2 -0.791 26.2-175.2-109.2 143.5 -38.1 24.4 45.6 58 58 A V E -B 36 0A 0 -22,-2.2 -22,-2.3 -2,-0.3 2,-0.8 -0.999 16.0-147.8-131.3 133.9 -35.3 22.5 47.3 59 59 A R E -BD 35 80A 21 21,-3.3 21,-2.7 -2,-0.4 2,-0.4 -0.884 14.3-161.0 -99.2 101.7 -32.1 23.8 48.9 60 60 A F E -BD 34 79A 0 -26,-3.3 -26,-2.9 -2,-0.8 2,-0.3 -0.674 16.8-168.8 -73.0 136.3 -29.3 21.3 48.6 61 61 A E E -BD 33 78A 18 17,-2.7 17,-2.2 -2,-0.4 2,-0.3 -0.950 25.4-179.8-129.2 145.4 -26.6 22.0 51.1 62 62 A I E -BD 32 77A 0 -30,-1.5 -30,-1.3 -2,-0.3 2,-0.4 -0.935 17.4-173.8-138.9 127.7 -23.0 20.9 51.7 63 63 A M E -BD 31 76A 8 13,-3.4 13,-3.0 -2,-0.3 2,-0.6 -0.987 15.8-153.7-129.9 121.9 -21.3 22.5 54.7 64 64 A A E -BD 30 75A 8 -34,-2.3 -34,-2.6 -2,-0.4 2,-1.2 -0.870 7.5-157.6 -93.4 116.6 -17.7 22.1 55.8 65 65 A M E +BD 29 74A 1 9,-3.3 9,-1.7 -2,-0.6 3,-0.4 -0.715 16.9 175.0 -95.8 84.8 -17.3 22.7 59.6 66 66 A H E S+ 0 0 96 -2,-1.2 2,-0.2 -38,-0.8 -1,-0.2 0.761 73.0 6.0 -63.3 -28.6 -13.7 23.6 59.7 67 67 A D E +B 27 0A 79 -40,-0.8 -40,-3.2 -3,-0.1 2,-0.6 -0.692 69.1 169.7-165.3 93.1 -13.6 24.4 63.4 68 68 A T E >> -BD 26 72A 3 4,-1.7 4,-2.8 -3,-0.4 3,-1.1 -0.946 34.4-125.5-119.8 111.9 -16.6 23.8 65.7 69 69 A S T 34 S+ 0 0 46 -44,-2.2 -44,-0.1 -2,-0.6 -2,-0.0 -0.320 93.0 6.2 -61.4 126.9 -16.2 24.1 69.4 70 70 A G T 34 S+ 0 0 52 1,-0.1 -1,-0.2 -46,-0.1 -46,-0.1 -0.084 132.6 53.0 93.9 -33.2 -17.2 21.0 71.2 71 71 A L T <4 S- 0 0 13 -3,-1.1 2,-0.4 1,-0.2 -2,-0.2 0.853 90.9-148.7-103.9 -49.5 -17.9 19.0 68.1 72 72 A G E < -D 68 0A 29 -4,-2.8 -4,-1.7 30,-0.1 2,-0.5 -0.887 39.8 -24.3 122.5-145.5 -14.7 19.2 66.0 73 73 A C E S+ 0 0 97 -2,-0.4 2,-0.3 -6,-0.2 -7,-0.2 -0.954 76.8 123.8-116.0 120.1 -13.9 19.2 62.3 74 74 A Y E -D 65 0A 10 -9,-1.7 -9,-3.3 -2,-0.5 2,-0.3 -0.929 46.7-115.1-161.9 179.1 -16.4 17.6 59.9 75 75 A T E -D 64 0A 22 -2,-0.3 24,-1.1 -11,-0.2 2,-0.3 -0.964 18.8-164.9-135.0 147.7 -18.7 18.0 56.9 76 76 A E E -DE 63 98A 4 -13,-3.0 -13,-3.4 -2,-0.3 2,-0.3 -0.977 6.0-179.4-132.6 142.6 -22.5 17.9 56.5 77 77 A S E +DE 62 97A 2 20,-2.7 20,-2.5 -2,-0.3 2,-0.3 -0.998 23.8 98.6-140.7 149.3 -24.7 17.5 53.4 78 78 A G E -DE 61 96A 1 -17,-2.2 -17,-2.7 -2,-0.3 2,-0.4 -0.975 55.9 -62.9 174.2-157.6 -28.5 17.4 52.8 79 79 A Q E -DE 60 95A 1 16,-2.2 15,-1.5 -2,-0.3 16,-1.4 -0.985 26.5-175.2-128.8 132.5 -31.7 19.0 51.8 80 80 A A E -DE 59 93A 0 -21,-2.7 -21,-3.3 -2,-0.4 13,-0.2 -0.901 18.6-143.2-115.0 152.6 -33.7 21.9 53.3 81 81 A I E - E 0 92A 0 11,-3.1 11,-3.9 -2,-0.3 2,-0.2 -0.960 13.7-126.5-124.6 116.6 -37.1 22.9 51.9 82 82 A P E + E 0 91A 22 0, 0.0 -28,-0.3 0, 0.0 -25,-0.3 -0.452 51.5 144.3 -56.7 121.0 -38.4 26.5 51.6 83 83 A V E - E 0 90A 8 7,-3.1 7,-2.5 -2,-0.2 2,-0.3 -0.782 42.0-121.9-140.4-177.3 -41.7 26.6 53.3 84 84 A S E -CE 52 89A 25 -32,-1.3 -32,-2.3 5,-0.3 2,-0.5 -0.993 7.8-153.9-133.1 145.7 -43.9 28.9 55.5 85 85 A F E > S- E 0 88A 23 3,-2.3 3,-1.3 -2,-0.3 -34,-0.1 -0.960 82.9 -29.3-115.8 112.0 -45.3 28.3 59.0 86 86 A N T 3 S- 0 0 116 -2,-0.5 -1,-0.2 -36,-0.4 3,-0.1 0.942 131.1 -40.3 42.8 58.4 -48.5 30.4 59.5 87 87 A G T 3 S+ 0 0 69 1,-0.1 2,-0.6 -3,-0.1 -1,-0.2 0.443 114.8 113.9 78.9 1.5 -47.2 33.1 57.1 88 88 A V E < -E 85 0A 80 -3,-1.3 -3,-2.3 2,-0.0 -1,-0.1 -0.911 61.2-138.3-111.0 107.7 -43.5 33.0 58.3 89 89 A K E +E 84 0A 151 -2,-0.6 -5,-0.3 -5,-0.3 2,-0.3 -0.370 39.8 139.7 -64.4 137.9 -41.1 31.8 55.6 90 90 A G E -E 83 0A 0 -7,-2.5 -7,-3.1 73,-0.1 2,-0.5 -0.917 52.0 -86.7-159.7-178.5 -38.4 29.4 56.6 91 91 A D E -Ef 82 165A 3 73,-2.9 75,-2.7 -2,-0.3 2,-0.5 -0.927 31.0-143.2-104.6 121.6 -36.4 26.3 55.6 92 92 A Y E -Ef 81 166A 2 -11,-3.9 -11,-3.1 -2,-0.5 2,-0.9 -0.717 20.1-129.6 -77.8 125.5 -37.9 22.9 56.6 93 93 A L E +E 80 0A 4 73,-2.8 75,-0.4 -2,-0.5 -13,-0.2 -0.711 34.3 171.5 -82.0 106.1 -35.0 20.5 57.5 94 94 A H E - 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