==== 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 27-NOV-09 3KUV . COMPND 2 MOLECULE: FLUOROACETYL COENZYME A THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CATTLEYA; . AUTHOR M.V.B.DIAS,F.HUANG,D.Y.CHIRGADZE,M.TOSIN,D SPITELLER,E.F.VAL . 265 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11900.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 201 75.8 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 . 92 34.7 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 . 4 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 . 16 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 19.2 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 3 0 0 0 0 1 0 1 0 0 0 1 1 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 . 2 0 0 0 1 0 2 0 6 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 . 0 0 0 0 0 0 0 0 1 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 6 A R > 0 0 81 0, 0.0 3,-2.5 0, 0.0 86,-0.3 0.000 360.0 360.0 360.0 149.3 16.9 -9.3 40.1 2 7 A V T 3 + 0 0 98 1,-0.2 86,-0.2 88,-0.1 3,-0.1 -0.282 360.0 23.7 -48.6 125.9 13.4 -7.5 40.0 3 8 A G T 3 S+ 0 0 37 84,-2.6 -1,-0.2 1,-0.4 2,-0.1 0.156 92.4 128.9 94.8 -13.6 14.0 -3.7 40.3 4 9 A E < - 0 0 125 -3,-2.5 83,-2.5 82,-0.1 -1,-0.4 -0.412 51.2-137.1 -71.2 144.7 17.6 -3.9 39.0 5 10 A R E -A 86 0A 169 81,-0.2 2,-0.4 -3,-0.1 81,-0.2 -0.823 16.1-169.3-106.5 142.3 18.5 -1.6 36.2 6 11 A F E -A 85 0A 65 79,-2.0 79,-3.0 -2,-0.4 2,-0.3 -0.999 13.3-157.6-127.1 137.7 20.5 -2.2 33.0 7 12 A T E -A 84 0A 78 -2,-0.4 2,-0.4 77,-0.2 77,-0.2 -0.898 10.7-174.8-123.3 149.0 21.7 0.7 30.8 8 13 A H E -A 83 0A 6 75,-2.5 75,-2.9 -2,-0.3 2,-0.3 -0.993 9.8-154.6-143.4 126.6 22.6 0.9 27.2 9 14 A D E +A 82 0A 102 -2,-0.4 2,-0.3 73,-0.2 73,-0.2 -0.821 13.2 175.8-109.6 141.4 24.0 3.9 25.3 10 15 A F E -A 81 0A 23 71,-2.1 71,-3.2 -2,-0.3 2,-0.5 -0.910 24.8-142.3-149.7 115.6 23.8 4.6 21.5 11 16 A V E -A 80 0A 88 -2,-0.3 69,-0.3 69,-0.3 68,-0.1 -0.644 33.9-122.4 -74.2 125.2 24.9 7.6 19.5 12 17 A V - 0 0 2 67,-3.1 66,-2.6 -2,-0.5 67,-0.1 -0.574 28.6-157.4 -74.8 119.8 22.2 8.1 16.8 13 18 A P > - 0 0 24 0, 0.0 3,-1.7 0, 0.0 66,-0.1 -0.442 31.5-101.5 -88.3 170.1 23.8 7.9 13.3 14 19 A P G > S+ 0 0 86 0, 0.0 3,-0.8 0, 0.0 6,-0.2 0.786 116.8 63.8 -62.6 -18.8 22.2 9.5 10.2 15 20 A H G 3 S+ 0 0 93 1,-0.3 -3,-0.0 5,-0.1 20,-0.0 0.196 87.9 71.6 -97.8 12.7 20.9 6.2 8.9 16 21 A K G < S+ 0 0 4 -3,-1.7 20,-1.9 17,-0.0 -1,-0.3 0.069 75.0 111.7-108.5 25.8 18.5 5.7 12.0 17 22 A T B X> S-J 35 0B 0 -3,-0.8 3,-1.1 18,-0.2 4,-1.1 -0.379 86.4 -91.6 -92.4 174.0 16.1 8.4 10.9 18 23 A V H >> S+ 0 0 20 16,-1.6 4,-1.1 14,-0.4 3,-1.0 0.896 122.1 54.2 -49.6 -49.4 12.5 8.0 9.7 19 24 A R H 34 S+ 0 0 76 12,-0.3 -1,-0.3 1,-0.2 6,-0.2 0.798 105.7 55.7 -61.8 -21.1 13.3 7.7 6.0 20 25 A H H <4 S+ 0 0 81 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.729 96.8 63.1 -87.6 -17.1 15.8 4.9 6.6 21 26 A L H << S+ 0 0 3 -4,-1.1 -2,-0.2 -3,-1.0 -1,-0.2 0.963 124.8 12.6 -70.1 -41.3 13.2 2.7 8.4 22 27 A Y >< + 0 0 1 -4,-1.1 3,-1.7 1,-0.1 -1,-0.3 -0.763 63.0 166.8-135.9 79.4 11.1 2.4 5.3 23 28 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.775 80.4 68.0 -59.8 -23.4 13.0 3.6 2.2 24 29 A E T 3 S+ 0 0 68 -3,-0.1 3,-0.1 1,-0.1 -5,-0.0 0.483 83.0 92.0 -70.8 -6.5 10.1 1.9 0.3 25 30 A S X> - 0 0 1 -3,-1.7 3,-1.7 -6,-0.2 4,-0.7 -0.813 48.0-178.3-101.3 105.8 7.7 4.6 1.6 26 31 A P G >4 S+ 0 0 96 0, 0.0 3,-1.0 0, 0.0 4,-0.4 0.877 89.3 65.9 -61.9 -32.9 7.1 7.6 -0.5 27 32 A E G 34 S+ 0 0 91 1,-0.2 3,-0.0 -3,-0.1 -2,-0.0 0.682 111.1 33.3 -58.1 -23.7 4.9 8.7 2.4 28 33 A F G X4 S+ 0 0 15 -3,-1.7 3,-1.4 -6,-0.3 -1,-0.2 0.248 92.2 103.6-104.0 -7.4 8.1 8.9 4.7 29 34 A A T << S+ 0 0 46 -3,-1.0 -2,-0.1 -4,-0.7 -10,-0.1 0.807 87.7 30.5 -46.0 -48.1 10.6 10.1 2.0 30 35 A E T 3 S+ 0 0 167 -4,-0.4 -1,-0.3 -3,-0.0 3,-0.1 0.228 88.3 135.7-102.4 6.6 10.9 13.7 2.8 31 36 A F < - 0 0 29 -3,-1.4 -12,-0.3 1,-0.1 -3,-0.1 -0.263 66.6 -87.2 -62.9 146.2 10.3 13.5 6.6 32 37 A P - 0 0 6 0, 0.0 2,-1.8 0, 0.0 -14,-0.4 -0.097 48.4-101.7 -49.4 147.7 12.6 15.5 9.0 33 38 A E S S+ 0 0 69 -16,-0.1 2,-0.3 -15,-0.1 -16,-0.0 -0.599 70.7 136.2 -85.9 81.4 15.8 13.6 9.9 34 39 A V - 0 0 6 -2,-1.8 -16,-1.6 42,-0.2 -15,-0.1 -0.937 66.5 -84.0-129.2 153.9 14.9 12.4 13.4 35 40 A F B -J 17 0B 3 40,-3.0 40,-0.2 -2,-0.3 -18,-0.2 -0.345 55.7-119.7 -55.3 125.4 15.4 9.0 15.2 36 41 A A >> - 0 0 3 -20,-1.9 4,-2.5 1,-0.1 3,-0.5 -0.397 7.3-126.6 -74.2 143.8 12.4 6.8 14.1 37 42 A S H 3> S+ 0 0 21 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.886 112.3 55.7 -52.0 -41.6 10.0 5.4 16.7 38 43 A G H 3> S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.859 108.3 46.8 -65.9 -31.0 10.6 1.9 15.2 39 44 A F H <> S+ 0 0 8 -3,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.882 110.3 52.6 -77.1 -31.1 14.3 2.3 15.8 40 45 A M H X S+ 0 0 1 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.950 110.0 50.1 -63.0 -44.0 13.7 3.6 19.4 41 46 A V H X S+ 0 0 2 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.949 110.5 49.4 -57.2 -47.1 11.6 0.5 19.9 42 47 A G H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.885 110.6 49.8 -66.1 -33.8 14.4 -1.7 18.5 43 48 A L H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.872 111.2 49.0 -69.5 -36.1 17.0 -0.0 20.8 44 49 A M H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.914 113.8 46.1 -65.5 -43.4 14.8 -0.5 23.9 45 50 A E H X S+ 0 0 12 -4,-2.6 4,-2.7 -5,-0.2 -2,-0.2 0.928 109.3 55.5 -67.1 -41.0 14.3 -4.2 23.0 46 51 A W H X S+ 0 0 17 -4,-2.7 4,-2.4 -5,-0.2 5,-0.2 0.904 105.3 52.8 -55.5 -43.1 18.0 -4.5 22.3 47 52 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.929 111.1 46.9 -58.3 -42.6 18.8 -3.2 25.9 48 53 A C H X S+ 0 0 0 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.906 108.6 54.1 -72.5 -35.5 16.4 -5.9 27.3 49 54 A V H < S+ 0 0 13 -4,-2.7 4,-0.5 2,-0.2 -1,-0.2 0.918 110.9 46.1 -60.8 -43.9 17.9 -8.7 25.2 50 55 A R H >< S+ 0 0 106 -4,-2.4 3,-1.0 1,-0.2 -2,-0.2 0.901 111.8 54.0 -66.2 -37.5 21.5 -7.8 26.6 51 56 A A H 3< S+ 0 0 32 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.847 113.8 40.2 -66.7 -32.4 19.9 -7.7 30.1 52 57 A M T >X S+ 0 0 6 -4,-1.9 3,-1.7 1,-0.2 4,-0.5 0.415 79.6 105.1 -96.8 3.1 18.4 -11.1 29.9 53 58 A A G X4 S+ 0 0 50 -3,-1.0 3,-1.6 -4,-0.5 -1,-0.2 0.882 76.6 58.5 -60.8 -33.4 21.2 -13.0 28.1 54 59 A P G 34 S+ 0 0 118 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.708 98.1 61.9 -60.7 -23.7 22.3 -14.9 31.4 55 60 A Y G <4 S+ 0 0 95 -3,-1.7 -2,-0.2 -4,-0.1 2,-0.2 0.696 84.4 97.3 -74.0 -21.3 18.9 -16.3 31.8 56 61 A L << - 0 0 54 -3,-1.6 3,-0.1 -4,-0.5 6,-0.0 -0.494 62.0-148.3 -73.4 139.4 19.1 -18.3 28.5 57 62 A E > - 0 0 125 -2,-0.2 3,-2.3 1,-0.1 -2,-0.1 -0.655 45.7 -74.9 -94.6 160.8 20.0 -22.0 28.4 58 63 A P T 3 S+ 0 0 129 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.320 123.7 30.4 -60.7 137.0 21.9 -23.3 25.3 59 64 A G T 3 S+ 0 0 27 1,-0.3 61,-2.4 60,-0.1 62,-0.5 0.383 101.4 112.0 103.8 -12.9 19.6 -23.6 22.4 60 65 A E E < +B 119 0A 65 -3,-2.3 -1,-0.3 59,-0.2 59,-0.2 -0.725 31.9 160.8-102.6 157.4 17.3 -20.7 23.6 61 66 A G E -B 118 0A 10 57,-2.7 57,-2.4 -2,-0.3 2,-0.3 -0.650 27.8-121.0-143.6-162.9 16.6 -17.3 22.3 62 67 A S E -B 117 0A 7 55,-0.3 2,-0.3 -2,-0.2 55,-0.2 -0.987 9.3-152.3-149.6 158.8 13.8 -14.8 22.9 63 68 A L E -B 116 0A 33 53,-2.2 53,-2.3 -2,-0.3 2,-0.4 -0.955 28.0-113.5-126.7 143.6 11.1 -12.8 21.1 64 69 A G E +B 115 0A 13 -2,-0.3 51,-0.3 51,-0.2 3,-0.1 -0.671 31.6 178.5 -68.7 130.4 9.4 -9.5 21.9 65 70 A T E + 0 0 50 49,-2.6 140,-2.3 -2,-0.4 2,-0.3 0.487 62.9 8.1-115.0 -12.8 5.7 -10.2 22.7 66 71 A A E -BC 114 204A 17 48,-1.3 48,-2.0 138,-0.3 -1,-0.4 -0.921 51.6-169.9-164.5 149.2 4.5 -6.6 23.6 67 72 A I E +BC 113 203A 4 136,-2.4 136,-2.9 -2,-0.3 2,-0.4 -0.985 7.8 173.6-139.4 129.2 5.7 -3.0 23.5 68 73 A a E +BC 112 202A 43 44,-2.7 44,-2.3 -2,-0.4 2,-0.3 -0.823 25.8 140.3-140.4 100.9 3.9 -0.2 25.1 69 74 A V E -BC 111 201A 6 132,-2.1 132,-2.6 -2,-0.4 2,-0.3 -0.902 41.7-132.5-140.9 159.9 5.8 3.2 25.0 70 75 A T E - C 0 200A 57 40,-2.2 2,-0.4 -2,-0.3 40,-0.3 -0.721 10.2-150.0-103.0 160.0 5.4 6.9 24.5 71 76 A H + 0 0 23 128,-2.5 38,-0.3 -2,-0.3 37,-0.1 -0.907 26.1 165.8-133.1 101.7 7.6 9.0 22.2 72 77 A T + 0 0 92 36,-1.8 2,-0.3 -2,-0.4 37,-0.2 0.471 57.0 22.2-105.9 -12.2 7.7 12.4 23.9 73 78 A A S S- 0 0 24 35,-0.8 2,-0.3 33,-0.1 -1,-0.1 -0.983 74.3-116.6-154.0 156.0 10.6 14.4 22.2 74 79 A A - 0 0 22 -2,-0.3 32,-0.1 -3,-0.1 -38,-0.1 -0.735 19.8-154.2-104.3 153.5 12.5 14.1 18.9 75 80 A T - 0 0 0 -2,-0.3 -40,-3.0 -40,-0.2 3,-0.1 -0.968 2.1-155.2-132.9 115.1 16.2 13.3 18.5 76 81 A P > - 0 0 1 0, 0.0 3,-1.2 0, 0.0 -64,-0.2 -0.458 44.1 -77.0 -81.1 162.8 18.4 14.3 15.5 77 82 A P T 3 S+ 0 0 28 0, 0.0 3,-0.1 0, 0.0 -66,-0.0 -0.259 112.2 45.9 -55.9 143.6 21.5 12.4 14.6 78 83 A G T 3 S+ 0 0 38 -66,-2.6 2,-0.2 1,-0.5 -67,-0.0 0.036 83.1 105.2 113.6 -27.6 24.5 13.0 16.9 79 84 A L S < S- 0 0 23 -3,-1.2 -67,-3.1 -67,-0.1 2,-0.6 -0.548 71.9-118.1 -82.6 155.1 22.9 12.8 20.3 80 85 A T E -A 11 0A 55 23,-0.5 2,-0.5 -69,-0.3 -69,-0.3 -0.859 20.6-153.0 -93.9 121.5 23.4 9.8 22.6 81 86 A V E -A 10 0A 0 -71,-3.2 -71,-2.1 -2,-0.6 2,-0.6 -0.878 9.4-162.8 -90.4 120.7 20.2 7.9 23.5 82 87 A T E -AD 9 102A 23 20,-3.0 20,-1.7 -2,-0.5 2,-0.4 -0.965 1.7-160.9-101.2 124.3 20.6 6.1 26.8 83 88 A V E -AD 8 101A 0 -75,-2.9 -75,-2.5 -2,-0.6 2,-0.5 -0.901 1.4-160.7-101.7 133.5 18.0 3.4 27.5 84 89 A T E -AD 7 100A 23 16,-2.7 16,-2.1 -2,-0.4 2,-0.6 -0.973 4.5-164.6-109.6 123.5 17.4 2.2 31.1 85 90 A A E -AD 6 99A 1 -79,-3.0 -79,-2.0 -2,-0.5 2,-0.6 -0.965 3.5-167.9-110.1 112.3 15.7 -1.3 31.3 86 91 A E E -AD 5 98A 39 12,-3.4 12,-2.5 -2,-0.6 -81,-0.2 -0.879 25.3-123.4-103.7 118.6 14.3 -1.9 34.9 87 92 A L E + D 0 97A 22 -83,-2.5 -84,-2.6 -2,-0.6 10,-0.3 -0.501 34.3 173.0 -68.2 128.8 13.3 -5.6 35.4 88 93 A R E - 0 0 118 8,-3.2 2,-0.3 1,-0.4 9,-0.2 0.741 60.7 -2.0-103.9 -37.2 9.7 -5.9 36.4 89 94 A S E - D 0 96A 53 7,-1.7 7,-2.1 -88,-0.1 2,-0.4 -0.985 46.2-174.2-156.5 144.2 9.0 -9.6 36.3 90 95 A V E + D 0 95A 53 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.951 20.7 153.4-140.9 120.8 10.6 -12.9 35.5 91 96 A E E > - D 0 94A 66 3,-2.7 3,-2.6 -2,-0.4 2,-0.3 -0.799 64.7 -58.7-147.9 106.0 8.6 -16.1 35.6 92 97 A G T 3 S- 0 0 54 -2,-0.3 -1,-0.1 1,-0.3 25,-0.0 -0.453 122.2 -9.0 63.4-129.9 9.5 -19.1 33.5 93 98 A R T 3 S+ 0 0 54 -2,-0.3 24,-2.6 -3,-0.1 2,-0.4 0.517 120.7 88.2 -76.0 -5.6 9.5 -18.1 29.8 94 99 A R E < +DE 91 116A 54 -3,-2.6 -3,-2.7 22,-0.2 2,-0.3 -0.813 48.3 170.3-111.2 127.0 8.0 -14.7 30.5 95 100 A L E -DE 90 115A 7 20,-2.5 20,-2.6 -2,-0.4 2,-0.3 -0.978 7.7-171.5-131.0 149.6 10.0 -11.5 31.3 96 101 A S E -DE 89 114A 15 -7,-2.1 -8,-3.2 -2,-0.3 -7,-1.7 -0.990 1.9-174.8-142.7 143.9 8.9 -7.8 31.5 97 102 A W E -DE 87 113A 7 16,-2.5 16,-2.3 -2,-0.3 2,-0.6 -0.972 27.5-128.9-131.2 151.9 10.8 -4.6 31.9 98 103 A R E -DE 86 112A 84 -12,-2.5 -12,-3.4 -2,-0.3 2,-0.4 -0.905 37.4-163.5 -88.0 126.8 10.0 -0.8 32.4 99 104 A V E +DE 85 111A 0 12,-2.6 12,-2.5 -2,-0.6 2,-0.3 -0.887 14.0 175.9-111.5 144.4 12.0 0.9 29.7 100 105 A S E -DE 84 110A 21 -16,-2.1 -16,-2.7 -2,-0.4 2,-0.3 -0.988 7.7-164.6-147.1 150.7 12.9 4.6 29.5 101 106 A A E +DE 83 109A 1 8,-2.5 7,-2.7 -2,-0.3 8,-1.3 -0.997 7.7 177.5-136.2 140.6 15.1 6.6 27.1 102 107 A H E -DE 82 107A 62 -20,-1.7 -20,-3.0 -2,-0.3 5,-0.3 -0.991 23.1-146.8-143.6 148.2 16.7 10.1 27.1 103 108 A D - 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