==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-DEC-09 3KX8 . COMPND 2 MOLECULE: FLUOROACETYL-COA THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CATTLEYA; . AUTHOR D.Y.CHIRGADZE,M.V.B.DIAS,F HUANG,M.TOSIN,D SPITELLER,E.F.VAL . 1066 8 4 0 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42711.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 787 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 369 34.6 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 1.5 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 . 69 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 192 18.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 8 0 0 0 1 7 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 8 0 0 0 4 0 8 3 19 0 2 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 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 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 5 A X 0 0 74 0, 0.0 2,-0.4 0, 0.0 52,-0.0 0.000 360.0 360.0 360.0 132.0 35.5 -1.7 111.1 2 6 A R > - 0 0 53 1,-0.0 3,-2.0 88,-0.0 86,-0.2 -0.796 360.0-115.2-111.0 136.9 37.6 -2.6 108.1 3 7 A V T 3 S+ 0 0 95 -2,-0.4 86,-0.2 1,-0.3 3,-0.1 -0.398 105.6 33.0 -61.4 129.9 39.0 -0.5 105.1 4 8 A G T 3 S+ 0 0 36 84,-3.0 -1,-0.3 1,-0.4 2,-0.2 0.203 82.0 144.9 101.0 -13.3 37.4 -1.7 101.9 5 9 A E < - 0 0 62 -3,-2.0 83,-2.8 83,-0.1 -1,-0.4 -0.413 33.8-159.7 -57.6 124.6 34.1 -2.5 103.6 6 10 A R E -A 87 0A 157 81,-0.2 2,-0.3 -2,-0.2 81,-0.2 -0.814 14.8-173.3-110.3 149.8 31.4 -1.8 101.2 7 11 A F E -A 86 0A 53 79,-2.1 79,-2.9 -2,-0.3 2,-0.4 -0.994 5.3-163.7-138.5 148.7 27.7 -1.1 101.7 8 12 A T E +A 85 0A 61 -2,-0.3 2,-0.3 77,-0.2 77,-0.2 -0.991 8.2 176.5-135.3 129.3 25.0 -0.7 99.1 9 13 A H E -A 84 0A 9 75,-2.2 75,-2.5 -2,-0.4 2,-0.3 -0.999 15.7-145.0-139.4 147.6 21.5 0.8 99.3 10 14 A D E -A 83 0A 108 -2,-0.3 2,-0.3 73,-0.2 73,-0.2 -0.771 13.1-176.9-109.6 148.0 18.7 1.4 96.9 11 15 A F E -A 82 0A 25 71,-1.5 71,-3.5 -2,-0.3 2,-0.5 -0.902 21.6-142.2-151.5 112.7 16.2 4.2 96.8 12 16 A V E -A 81 0A 87 -2,-0.3 69,-0.3 69,-0.3 68,-0.1 -0.661 35.0-120.5 -72.7 120.2 13.3 4.8 94.4 13 17 A V - 0 0 2 67,-3.3 66,-2.5 -2,-0.5 67,-0.1 -0.497 29.0-156.5 -67.4 114.8 13.2 8.6 93.8 14 18 A P > - 0 0 24 0, 0.0 3,-1.6 0, 0.0 66,-0.0 -0.528 30.0-107.2 -85.5 162.8 9.8 10.0 94.9 15 19 A P G > S+ 0 0 82 0, 0.0 3,-0.8 0, 0.0 6,-0.2 0.783 114.8 67.3 -56.5 -29.1 8.3 13.3 93.5 16 20 A H G 3 S+ 0 0 88 1,-0.3 -3,-0.0 5,-0.1 20,-0.0 0.229 85.1 70.1 -85.0 15.0 9.0 14.9 96.9 17 21 A K G < S+ 0 0 4 -3,-1.6 20,-1.7 17,-0.0 -1,-0.3 -0.087 74.1 115.3-115.8 33.9 12.8 14.7 96.6 18 22 A T B X> S-J 36 0B 0 -3,-0.8 3,-1.4 18,-0.2 4,-0.8 -0.495 84.0 -94.7 -91.2 170.0 13.2 17.3 93.8 19 23 A V H >> S+ 0 0 13 16,-1.2 4,-1.2 14,-0.5 3,-0.9 0.849 122.8 54.1 -47.8 -46.3 14.9 20.6 94.1 20 24 A R H 34 S+ 0 0 103 1,-0.3 -1,-0.3 2,-0.2 6,-0.2 0.709 105.1 54.9 -72.3 -17.5 11.8 22.5 94.9 21 25 A H H <4 S+ 0 0 60 -3,-1.4 -1,-0.3 -6,-0.2 -2,-0.2 0.635 97.1 64.3 -86.4 -17.0 11.0 20.2 97.9 22 26 A L H << S+ 0 0 2 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.930 123.9 14.9 -70.7 -45.1 14.4 20.8 99.4 23 27 A Y >< + 0 0 0 -4,-1.2 3,-1.7 1,-0.1 -1,-0.3 -0.721 66.0 168.4-129.7 84.6 13.5 24.4 99.9 24 28 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.794 80.4 65.4 -58.7 -29.4 9.7 24.9 99.5 25 29 A E T 3 S+ 0 0 73 -3,-0.1 -4,-0.1 -4,-0.1 -5,-0.0 0.387 84.1 94.6 -73.9 2.9 10.3 28.4 101.0 26 30 A S <> - 0 0 2 -3,-1.7 4,-0.7 -6,-0.2 3,-0.5 -0.875 48.3-177.0-105.9 109.9 12.3 29.4 97.9 27 31 A P T 4 S+ 0 0 93 0, 0.0 4,-0.4 0, 0.0 3,-0.3 0.815 88.5 62.8 -64.9 -32.2 10.6 31.2 95.0 28 32 A E T 4 S+ 0 0 80 1,-0.2 3,-0.2 2,-0.1 -8,-0.0 0.763 110.3 37.2 -65.1 -29.8 13.9 31.0 93.2 29 33 A F T >4 S+ 0 0 2 -3,-0.5 3,-2.2 -6,-0.2 -1,-0.2 0.540 90.5 98.1 -91.3 -13.8 13.8 27.1 93.2 30 34 A A T 3< S+ 0 0 60 -4,-0.7 -2,-0.1 -3,-0.3 -1,-0.1 0.751 92.2 32.4 -55.4 -33.4 10.0 26.9 92.7 31 35 A E T 3 S+ 0 0 179 -4,-0.4 -1,-0.3 -3,-0.2 -2,-0.1 -0.004 86.1 130.0-115.8 27.8 10.2 26.3 88.9 32 36 A F S < S- 0 0 25 -3,-2.2 -12,-0.2 1,-0.1 -3,-0.1 -0.446 73.1 -82.4 -65.8 151.1 13.4 24.3 88.7 33 37 A P - 0 0 5 0, 0.0 2,-2.0 0, 0.0 -14,-0.5 -0.246 46.5-102.6 -57.6 150.1 13.2 21.0 86.7 34 38 A E S S+ 0 0 69 -16,-0.1 2,-0.3 -15,-0.1 -16,-0.0 -0.500 73.5 131.6 -80.0 74.3 11.8 18.0 88.6 35 39 A V - 0 0 6 -2,-2.0 -16,-1.2 42,-0.2 40,-0.0 -0.936 69.2 -82.6-127.4 149.0 15.1 16.2 89.3 36 40 A F B -J 18 0B 2 40,-3.1 40,-0.3 -2,-0.3 -18,-0.2 -0.269 55.0-121.5 -46.4 119.1 16.6 14.6 92.4 37 41 A A > - 0 0 5 -20,-1.7 4,-2.3 1,-0.1 3,-0.4 -0.432 6.6-127.4 -72.6 143.8 18.2 17.5 94.4 38 42 A T H > S+ 0 0 11 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.875 111.9 55.0 -53.0 -44.6 22.0 17.4 95.2 39 43 A G H > S+ 0 0 0 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.828 108.8 47.9 -60.9 -34.8 21.1 18.0 98.9 40 44 A F H > S+ 0 0 7 -3,-0.4 4,-1.9 2,-0.2 -2,-0.2 0.870 110.5 51.4 -72.3 -39.9 18.9 15.0 98.8 41 45 A X H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.911 108.5 52.2 -60.0 -45.1 21.6 12.9 97.1 42 46 A V H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 -2,-0.2 0.916 109.1 49.8 -54.2 -46.5 24.1 14.0 99.8 43 47 A G H X S+ 0 0 2 -4,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.844 109.7 51.1 -63.0 -37.9 21.6 12.9 102.5 44 48 A L H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.849 111.1 48.7 -63.6 -40.1 21.2 9.5 100.7 45 49 A X H X S+ 0 0 0 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.935 112.0 48.1 -66.0 -47.2 25.0 9.2 100.7 46 50 A E H X S+ 0 0 13 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.896 109.8 53.9 -53.9 -44.2 25.1 10.1 104.4 47 51 A W H X S+ 0 0 20 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.862 105.2 52.2 -64.8 -40.9 22.4 7.5 105.1 48 52 A A H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.905 112.8 46.1 -58.8 -42.1 24.3 4.7 103.4 49 53 A C H X S+ 0 0 0 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.859 110.7 52.1 -70.5 -39.0 27.3 5.5 105.5 50 54 A V H X S+ 0 0 15 -4,-2.4 4,-0.7 2,-0.2 -2,-0.2 0.887 111.0 48.0 -63.2 -41.8 25.3 5.8 108.7 51 55 A R H < S+ 0 0 94 -4,-2.2 3,-0.5 1,-0.2 -2,-0.2 0.885 110.2 52.0 -66.9 -41.5 23.7 2.3 108.1 52 56 A A H < S+ 0 0 17 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.839 115.1 40.5 -64.0 -33.7 27.1 0.7 107.3 53 57 A X H >< S+ 0 0 3 -4,-1.5 3,-1.4 1,-0.2 4,-0.3 0.524 89.7 91.2 -97.4 -3.3 28.7 2.0 110.6 54 58 A A G >< S+ 0 0 55 -4,-0.7 3,-1.0 -3,-0.5 -1,-0.2 0.815 81.2 55.4 -65.7 -36.3 25.8 1.4 112.9 55 59 A P G 3 S+ 0 0 103 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.572 107.5 53.5 -72.1 -6.9 26.8 -2.2 114.0 56 60 A Y G < S+ 0 0 107 -3,-1.4 2,-0.3 2,-0.1 -2,-0.2 0.406 88.5 96.4-105.0 -2.0 30.2 -0.8 115.0 57 61 A L S < S- 0 0 46 -3,-1.0 3,-0.1 -4,-0.3 6,-0.0 -0.700 70.6-129.1 -90.1 141.6 29.0 1.9 117.3 58 62 A E > - 0 0 128 -2,-0.3 3,-1.8 1,-0.1 -2,-0.1 -0.456 42.6 -82.5 -76.5 157.1 28.7 1.5 121.1 59 63 A P T 3 S+ 0 0 125 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.395 121.9 31.1 -57.6 141.4 25.4 2.4 122.8 60 64 A G T 3 S+ 0 0 38 1,-0.3 61,-2.9 -3,-0.1 62,-0.4 0.286 101.6 113.5 86.0 -8.3 25.3 6.2 123.5 61 65 A E E < +B 120 0A 74 -3,-1.8 -1,-0.3 59,-0.2 2,-0.2 -0.723 33.7 156.2 -98.0 146.9 27.4 6.7 120.4 62 66 A G E -B 119 0A 10 57,-2.8 57,-2.7 -2,-0.3 2,-0.3 -0.749 27.0-124.5-140.9-167.5 26.4 8.4 117.1 63 67 A S E -B 118 0A 6 55,-0.3 2,-0.3 -2,-0.2 55,-0.2 -0.986 7.8-148.8-145.8 158.3 28.1 10.1 114.2 64 68 A L E -B 117 0A 36 53,-2.4 53,-2.1 -2,-0.3 2,-0.4 -0.935 26.6-112.8-122.2 148.0 28.1 13.4 112.3 65 69 A G E +B 116 0A 10 -2,-0.3 51,-0.3 51,-0.2 3,-0.1 -0.660 34.2 173.7 -72.8 130.4 28.8 14.3 108.7 66 70 A T E + 0 0 36 49,-3.0 142,-2.8 -2,-0.4 2,-0.3 0.584 60.7 9.4-115.4 -16.0 32.0 16.4 108.6 67 71 A A E -BC 115 207A 2 48,-1.2 48,-2.1 140,-0.3 -1,-0.4 -0.972 49.8-169.4-162.5 146.2 32.6 16.7 104.9 68 72 A I E +BC 114 206A 1 138,-2.7 138,-3.0 -2,-0.3 2,-0.3 -0.969 10.9 168.8-141.9 126.7 31.0 16.1 101.6 69 73 A a E +BC 113 205A 2 44,-2.5 44,-2.5 -2,-0.4 2,-0.3 -0.824 24.9 138.4-140.6 94.8 32.9 16.3 98.3 70 74 A V E -BC 112 204A 2 134,-2.4 134,-2.5 -2,-0.3 2,-0.2 -0.903 44.1-129.3-138.7 157.9 31.0 14.9 95.3 71 75 A T E - C 0 203A 32 40,-1.7 2,-0.3 -2,-0.3 132,-0.3 -0.656 10.9-152.0 -97.3 166.3 30.2 15.6 91.7 72 76 A H + 0 0 17 130,-2.5 38,-0.3 -2,-0.2 37,-0.1 -0.821 25.9 165.7-139.6 95.3 26.6 15.5 90.4 73 77 A T + 0 0 94 36,-1.7 2,-0.3 -2,-0.3 37,-0.2 0.538 55.1 26.4-103.1 -13.5 27.0 14.5 86.8 74 78 A A S S- 0 0 24 35,-0.8 2,-0.3 33,-0.1 -1,-0.1 -0.987 74.2-115.9-149.3 155.4 23.5 13.5 85.6 75 79 A A - 0 0 17 -2,-0.3 -38,-0.1 -3,-0.1 29,-0.1 -0.684 20.5-154.1 -98.5 147.7 19.9 14.3 86.5 76 80 A T - 0 0 0 -2,-0.3 -40,-3.1 -40,-0.3 3,-0.1 -0.966 2.8-153.7-126.2 114.5 17.4 11.9 87.9 77 81 A P > - 0 0 1 0, 0.0 3,-1.2 0, 0.0 -64,-0.2 -0.369 41.9 -82.5 -71.4 161.5 13.6 12.2 87.5 78 82 A P T 3 S+ 0 0 36 0, 0.0 3,-0.1 0, 0.0 -66,-0.0 -0.375 112.0 47.2 -60.4 145.3 11.3 10.6 90.1 79 83 A G T 3 S+ 0 0 37 -66,-2.5 2,-0.1 1,-0.5 189,-0.0 0.008 84.0 108.0 108.6 -27.3 10.6 6.9 89.5 80 84 A L S < S- 0 0 21 -3,-1.2 -67,-3.3 -67,-0.1 2,-0.5 -0.458 70.8-120.2 -73.7 155.3 14.2 5.8 88.9 81 85 A T E -A 12 0A 60 23,-0.5 2,-0.6 -69,-0.3 -69,-0.3 -0.859 20.4-151.0 -95.7 127.2 16.0 3.8 91.6 82 86 A V E -A 11 0A 0 -71,-3.5 -71,-1.5 -2,-0.5 2,-0.6 -0.897 7.5-161.8 -99.8 121.8 19.2 5.4 92.9 83 87 A T E -AD 10 103A 23 20,-2.8 20,-2.0 -2,-0.6 2,-0.4 -0.932 5.1-166.2-101.8 117.0 21.8 2.9 94.1 84 88 A V E -AD 9 102A 0 -75,-2.5 -75,-2.2 -2,-0.6 2,-0.4 -0.898 1.3-164.2 -99.1 131.0 24.4 4.4 96.4 85 89 A T E -AD 8 101A 26 16,-2.7 16,-2.0 -2,-0.4 2,-0.5 -0.972 3.8-167.2-111.6 132.4 27.6 2.4 97.2 86 90 A A E -AD 7 100A 0 -79,-2.9 -79,-2.1 -2,-0.4 2,-0.5 -0.984 3.0-172.7-121.2 124.2 29.8 3.4 100.1 87 91 A E E -AD 6 99A 50 12,-3.3 12,-3.3 -2,-0.5 2,-0.3 -0.975 24.5-127.7-122.0 121.5 33.3 2.1 100.6 88 92 A L E + D 0 98A 0 -83,-2.8 -84,-3.0 -2,-0.5 10,-0.2 -0.492 31.9 170.5 -65.4 126.7 35.3 2.7 103.7 89 93 A R E + 0 0 70 8,-3.2 2,-0.3 1,-0.4 9,-0.2 0.573 60.8 7.4-114.8 -16.2 38.7 4.1 102.7 90 94 A S E - D 0 97A 47 7,-1.1 7,-2.6 -88,-0.1 -1,-0.4 -0.952 46.6-164.2-170.0 143.3 40.2 5.2 106.0 91 95 A V E + D 0 96A 62 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.901 8.9 178.8-137.1 104.1 39.5 5.1 109.8 92 96 A E E > - D 0 95A 61 3,-3.0 2,-1.2 -2,-0.4 3,-0.8 -0.510 62.5 -82.1-106.9 62.1 41.6 7.5 111.9 93 97 A G T 3 S+ 0 0 69 -2,-0.6 -1,-0.0 1,-0.3 25,-0.0 -0.683 119.3 5.7 82.4 -97.1 40.3 6.7 115.3 94 98 A R T 3 S+ 0 0 56 -2,-1.2 24,-2.3 -3,-0.1 2,-0.5 0.585 119.5 85.1 -90.9 -14.1 37.0 8.7 115.6 95 99 A R E < -DE 92 117A 44 -3,-0.8 -3,-3.0 22,-0.2 2,-0.4 -0.806 57.0-169.8-104.5 125.4 37.2 9.9 111.9 96 100 A L E -DE 91 116A 11 20,-3.1 20,-2.2 -2,-0.5 2,-0.5 -0.928 5.7-159.7-116.3 137.5 35.8 7.8 109.0 97 101 A S E -DE 90 115A 4 -7,-2.6 -8,-3.2 -2,-0.4 -7,-1.1 -0.960 11.1-169.6-121.5 123.3 36.3 8.4 105.3 98 102 A W E -DE 88 114A 1 16,-3.3 16,-2.5 -2,-0.5 2,-0.6 -0.873 22.2-141.8-113.2 136.7 34.0 7.0 102.7 99 103 A R E -DE 87 113A 46 -12,-3.3 -12,-3.3 -2,-0.4 2,-0.4 -0.886 32.1-167.1 -83.4 123.7 34.2 6.8 99.0 100 104 A V E +DE 86 112A 0 12,-2.3 12,-2.3 -2,-0.6 2,-0.3 -0.904 11.6 175.2-115.6 146.3 30.6 7.3 98.0 101 105 A S E -DE 85 111A 23 -16,-2.0 -16,-2.7 -2,-0.4 2,-0.3 -0.994 6.5-168.5-150.5 145.9 29.1 6.6 94.5 102 106 A A E +DE 84 110A 0 8,-2.5 7,-3.0 -2,-0.3 8,-1.3 -1.000 7.8 175.5-143.2 139.2 25.6 6.7 93.0 103 107 A H E -DE 83 108A 64 -20,-2.0 -20,-2.8 -2,-0.3 5,-0.3 -0.963 24.0-145.7-135.2 157.2 23.9 5.7 89.8 104 108 A D - 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