==== 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 3KUW . 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 . 266 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11903.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 202 75.9 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 34.6 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 . 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 4 0 0 0 0 2 0 0 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 5 A M 0 0 93 0, 0.0 2,-0.4 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 76.3 19.0 -10.6 37.9 2 6 A R > - 0 0 61 4,-0.1 3,-3.0 1,-0.1 86,-0.3 -0.887 360.0 -93.4-116.3 142.6 16.5 -9.3 40.5 3 7 A V T 3 S+ 0 0 99 -2,-0.4 86,-0.2 1,-0.3 3,-0.1 -0.213 117.5 26.9 -39.8 129.5 13.1 -7.5 40.3 4 8 A G T 3 S+ 0 0 39 84,-3.1 -1,-0.3 1,-0.4 2,-0.1 0.164 90.5 133.0 91.8 -15.2 13.9 -3.8 40.6 5 9 A E < - 0 0 55 -3,-3.0 83,-2.5 83,-0.1 -1,-0.4 -0.411 47.9-139.5 -66.2 140.9 17.5 -4.3 39.1 6 10 A R E -A 87 0A 152 81,-0.2 2,-0.4 -2,-0.1 81,-0.2 -0.814 15.3-167.5-110.2 140.1 18.4 -1.7 36.4 7 11 A F E -A 86 0A 54 79,-2.2 79,-3.0 -2,-0.3 2,-0.4 -0.995 10.9-155.9-126.1 137.7 20.3 -2.3 33.1 8 12 A T E -A 85 0A 75 -2,-0.4 2,-0.4 77,-0.2 77,-0.2 -0.962 10.8-177.1-122.5 139.1 21.6 0.6 31.1 9 13 A H E -A 84 0A 7 75,-2.6 75,-2.9 -2,-0.4 2,-0.3 -0.997 10.3-157.3-133.8 121.0 22.4 0.7 27.4 10 14 A D E +A 83 0A 104 -2,-0.4 2,-0.3 73,-0.2 73,-0.2 -0.840 12.4 175.6-106.7 148.0 23.9 3.9 25.5 11 15 A F E -A 82 0A 23 71,-1.6 71,-3.6 -2,-0.3 2,-0.4 -0.894 25.9-142.2-158.6 115.4 23.7 4.7 21.8 12 16 A V E -A 81 0A 88 -2,-0.3 69,-0.2 69,-0.3 68,-0.1 -0.641 34.3-123.7 -72.2 121.0 24.8 7.6 19.7 13 17 A V - 0 0 2 67,-2.8 66,-2.9 -2,-0.4 67,-0.1 -0.602 28.5-158.5 -74.2 118.0 22.1 8.2 17.0 14 18 A P > - 0 0 25 0, 0.0 3,-1.6 0, 0.0 66,-0.1 -0.496 31.5-100.7 -90.6 171.5 23.7 8.1 13.5 15 19 A P G > S+ 0 0 85 0, 0.0 3,-0.8 0, 0.0 6,-0.2 0.769 116.7 63.5 -61.3 -26.1 22.2 9.6 10.3 16 20 A H G 3 S+ 0 0 89 1,-0.2 -3,-0.0 4,-0.1 20,-0.0 0.232 87.9 70.5 -90.9 15.1 20.9 6.3 9.1 17 21 A K G < S+ 0 0 4 -3,-1.6 20,-1.9 17,-0.0 -1,-0.2 0.059 74.8 112.5-113.2 24.8 18.4 5.7 12.1 18 22 A T B X> S-J 36 0B 0 -3,-0.8 3,-1.5 18,-0.3 4,-1.1 -0.432 87.5 -91.9 -94.5 165.0 16.0 8.4 11.1 19 23 A V H >> S+ 0 0 20 16,-1.9 3,-1.3 14,-0.4 4,-1.2 0.891 122.1 57.2 -38.1 -50.8 12.4 7.9 9.9 20 24 A R H 34 S+ 0 0 81 1,-0.3 -1,-0.2 12,-0.2 6,-0.2 0.797 105.6 50.8 -63.4 -23.2 13.4 7.8 6.2 21 25 A H H <4 S+ 0 0 79 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.675 98.4 64.9 -89.9 -18.0 15.8 4.9 6.8 22 26 A L H << S+ 0 0 2 -3,-1.3 -1,-0.2 -4,-1.1 -2,-0.2 0.921 124.8 12.4 -63.0 -47.6 13.2 2.8 8.6 23 27 A Y >< + 0 0 1 -4,-1.2 3,-1.7 3,-0.1 -1,-0.3 -0.719 63.4 168.3-129.7 77.5 11.1 2.5 5.4 24 28 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.698 80.5 66.3 -61.4 -13.0 13.0 3.7 2.4 25 29 A E T 3 S+ 0 0 67 -3,-0.1 -5,-0.0 1,-0.1 5,-0.0 0.447 83.1 91.5 -81.2 -5.5 10.0 2.1 0.4 26 30 A S X> - 0 0 3 -3,-1.7 3,-1.1 -6,-0.2 4,-0.7 -0.856 54.6-168.2-104.2 105.3 7.5 4.7 1.7 27 31 A P H >> S+ 0 0 98 0, 0.0 3,-1.1 0, 0.0 4,-0.6 0.882 92.5 59.7 -54.8 -37.9 7.0 7.9 -0.3 28 32 A E H 34 S+ 0 0 71 1,-0.2 3,-0.1 2,-0.1 -2,-0.0 0.767 109.2 41.1 -61.7 -31.7 5.1 9.3 2.8 29 33 A F H X4 S+ 0 0 13 -3,-1.1 3,-0.7 -6,-0.2 -1,-0.2 0.465 95.5 84.7 -89.8 -7.3 8.3 9.0 5.0 30 34 A A H << S+ 0 0 45 -3,-1.1 2,-0.5 -4,-0.7 -2,-0.1 0.843 94.0 40.4 -68.7 -43.1 10.8 10.2 2.3 31 35 A E T 3< S+ 0 0 164 -4,-0.6 -1,-0.3 -3,-0.1 3,-0.0 -0.692 91.4 126.4-102.6 64.9 10.3 13.9 3.0 32 36 A F < - 0 0 22 -3,-0.7 -12,-0.2 -2,-0.5 -3,-0.1 -0.978 69.3 -88.3-118.9 143.8 10.2 13.6 6.8 33 37 A P - 0 0 8 0, 0.0 2,-2.0 0, 0.0 -14,-0.4 -0.060 46.1-104.2 -45.0 143.8 12.3 15.5 9.3 34 38 A E S S+ 0 0 73 -16,-0.1 2,-0.3 -15,-0.1 -17,-0.0 -0.520 71.6 133.3 -79.4 73.2 15.7 13.8 10.2 35 39 A V - 0 0 6 -2,-2.0 -16,-1.9 42,-0.2 -15,-0.1 -0.925 67.8 -83.3-126.6 151.4 14.8 12.4 13.6 36 40 A F B -J 18 0B 3 40,-2.8 -18,-0.3 -2,-0.3 40,-0.2 -0.281 53.9-119.8 -51.5 120.5 15.3 9.0 15.3 37 41 A A >> - 0 0 4 -20,-1.9 4,-1.9 1,-0.1 3,-0.6 -0.366 8.9-128.3 -66.2 140.7 12.3 6.8 14.2 38 42 A S H 3> S+ 0 0 20 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.864 110.8 58.9 -55.0 -36.9 10.0 5.4 16.9 39 43 A G H 3> S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.859 106.4 45.0 -63.8 -33.1 10.6 1.9 15.4 40 44 A F H <> S+ 0 0 8 -3,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.825 110.6 55.5 -76.3 -30.9 14.3 2.2 15.9 41 45 A M H X S+ 0 0 2 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.948 109.7 46.6 -61.1 -49.7 13.6 3.5 19.5 42 46 A V H X S+ 0 0 1 -4,-2.7 4,-3.1 2,-0.2 5,-0.3 0.953 111.3 51.6 -54.0 -53.9 11.5 0.4 20.1 43 47 A G H X S+ 0 0 1 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.870 111.4 47.5 -51.2 -37.5 14.3 -1.8 18.6 44 48 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.856 110.8 51.1 -77.7 -34.6 16.9 -0.1 20.9 45 49 A M H X S+ 0 0 0 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.916 112.6 46.0 -64.2 -47.2 14.6 -0.6 24.0 46 50 A E H X S+ 0 0 15 -4,-3.1 4,-2.1 2,-0.2 -2,-0.2 0.846 109.4 55.8 -60.6 -41.1 14.2 -4.3 23.1 47 51 A W H X S+ 0 0 20 -4,-2.0 4,-2.2 -5,-0.3 5,-0.2 0.920 104.4 52.9 -61.3 -46.8 18.0 -4.6 22.6 48 52 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.914 112.6 45.0 -53.8 -46.1 18.7 -3.2 26.1 49 53 A C H X S+ 0 0 0 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.855 108.4 56.4 -65.9 -36.4 16.3 -5.9 27.6 50 54 A V H < S+ 0 0 14 -4,-2.1 4,-0.4 2,-0.2 -2,-0.2 0.946 110.6 45.0 -60.1 -47.8 17.8 -8.7 25.4 51 55 A R H >< S+ 0 0 105 -4,-2.2 3,-0.9 1,-0.2 -2,-0.2 0.895 110.6 54.4 -61.3 -42.8 21.3 -7.9 26.9 52 56 A A H 3< S+ 0 0 7 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.862 113.3 41.9 -58.1 -35.1 19.8 -7.7 30.5 53 57 A M T >X S+ 0 0 0 -4,-1.8 3,-1.7 1,-0.2 4,-0.6 0.395 81.3 103.2 -99.4 1.8 18.3 -11.2 30.3 54 58 A A G X4 S+ 0 0 53 -3,-0.9 3,-1.4 -4,-0.4 -1,-0.2 0.889 77.6 57.7 -55.0 -41.4 21.2 -12.9 28.5 55 59 A P G 34 S+ 0 0 108 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.736 100.6 60.4 -54.8 -26.9 22.3 -14.6 31.8 56 60 A Y G <4 S+ 0 0 81 -3,-1.7 -2,-0.2 -4,-0.1 2,-0.1 0.656 83.8 101.4 -76.7 -19.6 18.8 -16.2 32.0 57 61 A L << - 0 0 57 -3,-1.4 3,-0.1 -4,-0.6 6,-0.0 -0.435 59.8-148.8 -76.1 138.4 19.1 -18.2 28.7 58 62 A E > - 0 0 126 -2,-0.1 3,-2.1 1,-0.1 -2,-0.0 -0.720 46.0 -79.1 -92.2 154.2 19.9 -21.9 28.6 59 63 A P T 3 S+ 0 0 127 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.267 121.3 26.0 -57.4 141.0 21.9 -23.1 25.5 60 64 A G T 3 S+ 0 0 29 1,-0.3 61,-2.5 60,-0.1 62,-0.5 0.346 102.3 107.2 89.2 -8.3 19.6 -23.4 22.4 61 65 A E E < +B 120 0A 64 -3,-2.1 -1,-0.3 59,-0.2 59,-0.2 -0.712 36.9 165.0-101.0 152.3 17.1 -20.8 23.8 62 66 A G E -B 119 0A 10 57,-2.5 57,-2.9 -2,-0.3 2,-0.3 -0.703 27.1-112.9-136.6-156.4 16.5 -17.3 22.6 63 67 A S E -B 118 0A 7 55,-0.3 2,-0.4 -2,-0.2 55,-0.2 -0.991 10.9-153.8-146.3 153.9 13.7 -14.7 23.1 64 68 A L E -B 117 0A 40 53,-2.3 53,-2.4 -2,-0.3 2,-0.3 -0.976 27.0-119.1-120.6 140.1 10.9 -12.8 21.3 65 69 A G E +B 116 0A 10 -2,-0.4 51,-0.3 51,-0.2 3,-0.1 -0.615 31.3 177.5 -69.5 130.8 9.3 -9.5 22.2 66 70 A T E + 0 0 50 49,-2.7 140,-2.2 1,-0.4 2,-0.3 0.505 61.6 14.2-116.6 -11.8 5.6 -10.1 22.9 67 71 A A E -BC 115 205A 21 48,-1.2 48,-2.1 138,-0.3 -1,-0.4 -0.933 51.8-172.7-159.7 143.3 4.4 -6.6 23.9 68 72 A I E +BC 114 204A 4 136,-2.6 136,-3.1 -2,-0.3 2,-0.3 -0.987 7.5 173.0-137.0 131.5 5.6 -3.1 23.7 69 73 A a E +BC 113 203A 41 44,-2.6 44,-1.9 -2,-0.4 2,-0.3 -0.821 25.1 142.0-138.4 93.6 3.7 -0.2 25.4 70 74 A V E -BC 112 202A 9 132,-2.2 132,-2.5 -2,-0.3 42,-0.2 -0.951 42.6-134.2-138.5 158.2 5.5 3.1 25.2 71 75 A T E - C 0 201A 55 40,-2.2 2,-0.3 -2,-0.3 130,-0.3 -0.635 11.6-153.3 -98.1 158.4 5.2 6.9 24.8 72 76 A H + 0 0 23 128,-2.5 38,-0.3 -2,-0.2 37,-0.1 -0.864 24.7 167.7-133.5 104.6 7.5 8.9 22.5 73 77 A T + 0 0 91 36,-1.8 2,-0.3 -2,-0.3 37,-0.2 0.464 54.3 22.2-109.9 -9.6 7.6 12.4 24.1 74 78 A A S S- 0 0 26 35,-0.9 2,-0.3 33,-0.1 -1,-0.1 -0.981 75.4-111.8-154.3 158.1 10.4 14.4 22.4 75 79 A A - 0 0 19 -2,-0.3 32,-0.1 -3,-0.1 -38,-0.1 -0.722 20.0-154.7 -98.5 152.4 12.4 14.2 19.2 76 80 A T - 0 0 0 -2,-0.3 -40,-2.8 -40,-0.2 3,-0.1 -0.951 1.8-158.7-130.5 114.2 16.1 13.3 18.7 77 81 A P > - 0 0 0 0, 0.0 3,-1.2 0, 0.0 -64,-0.2 -0.479 44.0 -78.7 -82.1 163.0 18.3 14.4 15.8 78 82 A P T 3 S+ 0 0 28 0, 0.0 3,-0.1 0, 0.0 -66,-0.0 -0.183 111.9 48.8 -56.4 149.8 21.5 12.4 14.9 79 83 A G T 3 S+ 0 0 38 -66,-2.9 2,-0.2 1,-0.4 -67,-0.0 -0.020 83.4 105.5 109.6 -29.1 24.5 13.1 17.1 80 84 A L S < S- 0 0 24 -3,-1.2 -67,-2.8 -67,-0.1 2,-0.6 -0.519 70.8-121.3 -84.3 155.1 22.9 12.8 20.6 81 85 A T E -A 12 0A 58 23,-0.5 2,-0.5 -69,-0.2 -69,-0.3 -0.861 20.3-151.9 -99.0 124.3 23.4 9.8 22.8 82 86 A V E -A 11 0A 0 -71,-3.6 -71,-1.6 -2,-0.6 2,-0.6 -0.863 8.9-160.4 -94.5 119.7 20.2 7.9 23.7 83 87 A T E -AD 10 103A 19 20,-3.2 20,-1.5 -2,-0.5 2,-0.4 -0.941 2.8-161.8-103.9 121.6 20.5 6.1 27.1 84 88 A V E -AD 9 102A 0 -75,-2.9 -75,-2.6 -2,-0.6 2,-0.5 -0.876 1.8-165.1 -99.4 131.0 17.9 3.3 27.6 85 89 A T E -AD 8 101A 30 16,-2.8 16,-2.4 -2,-0.4 2,-0.5 -0.995 3.4-166.2-113.3 123.6 17.3 2.1 31.2 86 90 A A E -AD 7 100A 0 -79,-3.0 -79,-2.2 -2,-0.5 2,-0.6 -0.953 0.7-165.1-112.7 121.6 15.5 -1.2 31.6 87 91 A E E -AD 6 99A 42 12,-3.3 12,-2.4 -2,-0.5 -81,-0.2 -0.924 24.2-122.9-111.8 116.0 14.2 -2.0 35.0 88 92 A L E + D 0 98A 1 -83,-2.5 -84,-3.1 -2,-0.6 10,-0.3 -0.439 32.5 174.6 -67.3 129.6 13.2 -5.7 35.6 89 93 A R E - 0 0 120 8,-3.2 2,-0.3 1,-0.4 9,-0.2 0.742 59.9 -7.4-102.6 -35.8 9.6 -6.0 36.6 90 94 A S E - D 0 97A 50 7,-1.5 7,-2.0 -88,-0.0 2,-0.4 -0.976 44.9-165.1-161.8 148.9 8.8 -9.7 36.7 91 95 A V E + D 0 96A 51 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.933 21.0 160.4-139.2 113.5 10.4 -13.1 35.8 92 96 A E E > - D 0 95A 70 3,-3.0 3,-2.3 -2,-0.4 2,-0.5 -0.804 63.2 -66.8-136.4 97.8 8.1 -16.0 35.7 93 97 A G T 3 S- 0 0 51 -2,-0.3 -1,-0.0 1,-0.3 25,-0.0 -0.453 121.4 -5.2 67.4-115.6 9.3 -19.0 33.7 94 98 A R T 3 S+ 0 0 52 -2,-0.5 24,-2.3 23,-0.1 2,-0.5 0.569 121.2 89.0 -84.7 -9.4 9.5 -18.1 30.1 95 99 A R E < +DE 92 117A 53 -3,-2.3 -3,-3.0 22,-0.2 2,-0.3 -0.810 48.1 168.3-103.1 126.7 7.9 -14.7 30.7 96 100 A L E -DE 91 116A 2 20,-2.5 20,-2.4 -2,-0.5 2,-0.3 -0.958 8.7-171.3-128.1 148.8 9.9 -11.5 31.6 97 101 A S E -DE 90 115A 17 -7,-2.0 -8,-3.2 -2,-0.3 -7,-1.5 -0.997 0.8-171.7-142.4 151.3 8.9 -7.9 31.7 98 102 A W E -DE 88 114A 0 16,-2.4 16,-2.0 -2,-0.3 2,-0.5 -0.959 27.1-129.5-128.4 149.4 10.7 -4.5 32.1 99 103 A R E -DE 87 113A 83 -12,-2.4 -12,-3.3 -2,-0.3 2,-0.4 -0.896 39.2-161.1 -87.4 125.4 9.8 -0.9 32.6 100 104 A V E +DE 86 112A 0 12,-2.9 12,-2.1 -2,-0.5 2,-0.3 -0.921 15.2 176.1-108.2 143.1 11.9 0.8 29.9 101 105 A S E -DE 85 111A 27 -16,-2.4 -16,-2.8 -2,-0.4 2,-0.3 -0.982 8.3-163.2-143.5 158.3 12.8 4.5 29.7 102 106 A A E +DE 84 110A 1 8,-2.1 7,-2.6 -2,-0.3 8,-1.1 -0.987 7.5 179.0-142.7 142.6 15.0 6.6 27.3 103 107 A H E -DE 83 108A 67 -20,-1.5 -20,-3.2 -2,-0.3 5,-0.3 -0.974 20.0-151.3-144.5 144.5 16.7 10.0 27.4 104 108 A D - 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