==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-OCT-10 3P3F . COMPND 2 MOLECULE: FLUOROACETYL COENZYME A THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CATTLEYA; . AUTHOR A.M.WEEKS,S.M.COYLE,M.JINEK,J.A.DOUDNA,M.C.Y.CHANG . 789 7 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33704.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 601 76.2 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 . 272 34.5 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 . 11 1.4 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 0.4 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 . 58 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 101 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 140 17.7 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 6 1 0 0 1 2 1 1 0 0 0 0 6 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 . 7 0 0 0 3 2 5 1 16 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 1 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 2 A K 0 0 152 0, 0.0 58,-0.1 0, 0.0 60,-0.1 0.000 360.0 360.0 360.0 108.6 -26.3 -33.1 -63.5 2 3 A D - 0 0 139 56,-0.2 2,-0.1 1,-0.1 0, 0.0 -0.315 360.0-115.8 -68.0 160.1 -23.6 -30.6 -62.9 3 4 A G - 0 0 63 1,-0.1 2,-0.2 -2,-0.0 -1,-0.1 -0.373 29.4 -97.8 -91.0 173.1 -23.0 -29.1 -59.6 4 5 A M - 0 0 42 -2,-0.1 2,-0.4 55,-0.1 90,-0.1 -0.616 33.8-125.4 -91.3 150.5 -23.4 -25.5 -58.5 5 6 A R > - 0 0 122 -2,-0.2 3,-1.7 88,-0.1 86,-0.3 -0.864 16.9-124.9-107.6 131.5 -20.4 -23.1 -58.3 6 7 A V T 3 S+ 0 0 44 -2,-0.4 86,-0.2 1,-0.3 3,-0.1 -0.362 96.7 26.6 -69.2 143.2 -19.5 -21.2 -55.1 7 8 A G T 3 S+ 0 0 2 84,-3.6 -1,-0.3 1,-0.3 2,-0.2 0.204 82.7 142.5 90.8 -13.8 -19.2 -17.5 -55.7 8 9 A E < - 0 0 73 -3,-1.7 83,-1.3 83,-0.1 2,-0.5 -0.430 44.2-140.2 -64.2 128.4 -21.6 -17.5 -58.7 9 10 A R E -A 90 0A 97 81,-0.2 2,-0.4 -2,-0.2 81,-0.2 -0.776 20.5-174.7 -92.6 125.5 -23.8 -14.4 -58.6 10 11 A F E -A 89 0A 52 79,-2.5 79,-2.7 -2,-0.5 2,-0.4 -0.980 8.9-150.5-121.4 140.4 -27.4 -14.8 -59.6 11 12 A T E -A 88 0A 69 -2,-0.4 2,-0.4 77,-0.2 77,-0.2 -0.897 10.9-174.0-116.7 141.4 -30.0 -12.0 -60.0 12 13 A H E -A 87 0A 6 75,-2.4 75,-3.5 -2,-0.4 2,-0.4 -0.996 11.7-159.7-127.7 123.4 -33.7 -11.9 -59.6 13 14 A D E +A 86 0A 93 -2,-0.4 2,-0.4 73,-0.2 73,-0.2 -0.891 10.9 178.5-109.8 134.8 -35.7 -8.9 -60.5 14 15 A F E -A 85 0A 19 71,-2.4 71,-3.1 -2,-0.4 2,-0.7 -0.925 23.2-145.2-143.6 116.4 -39.1 -8.1 -59.2 15 16 A V E -A 84 0A 91 -2,-0.4 69,-0.2 69,-0.3 68,-0.1 -0.691 32.1-128.1 -77.9 111.1 -41.3 -5.1 -59.9 16 17 A V - 0 0 3 67,-2.2 66,-3.0 -2,-0.7 67,-0.1 -0.470 24.5-160.3 -69.8 116.2 -43.2 -4.4 -56.6 17 18 A P > - 0 0 23 0, 0.0 3,-0.6 0, 0.0 66,-0.1 -0.139 35.1 -99.0 -78.9-174.0 -46.9 -4.2 -57.0 18 19 A P T 3 S+ 0 0 84 0, 0.0 3,-0.4 0, 0.0 6,-0.1 0.482 113.7 70.5 -85.7 -4.0 -49.3 -2.6 -54.5 19 20 A H T 3 S+ 0 0 86 1,-0.2 -3,-0.0 4,-0.1 20,-0.0 0.064 80.6 72.6-102.6 23.4 -50.3 -6.0 -53.0 20 21 A K S < S+ 0 0 6 -3,-0.6 20,-2.2 17,-0.0 -1,-0.2 -0.063 70.9 118.6-125.4 31.5 -46.9 -6.7 -51.3 21 22 A T B >> S-J 39 0B 1 -3,-0.4 3,-0.9 18,-0.2 4,-0.8 -0.428 83.2 -91.7 -86.0 167.1 -47.3 -4.3 -48.5 22 23 A V H >> S+ 0 0 24 16,-0.9 4,-1.2 14,-0.4 3,-0.6 0.805 124.7 51.6 -33.5 -49.6 -47.3 -5.0 -44.8 23 24 A R H 34 S+ 0 0 112 1,-0.3 -1,-0.2 2,-0.2 6,-0.2 0.756 104.0 56.8 -76.0 -25.2 -51.1 -5.2 -44.7 24 25 A H H <4 S+ 0 0 86 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.640 99.0 60.6 -82.3 -15.1 -51.3 -7.7 -47.6 25 26 A L H << S+ 0 0 4 -4,-0.8 -2,-0.2 -3,-0.6 -1,-0.2 0.932 125.6 15.3 -73.8 -45.0 -49.0 -10.1 -45.7 26 27 A Y >< + 0 0 1 -4,-1.2 3,-1.4 1,-0.1 -1,-0.3 -0.797 62.1 168.5-131.1 86.6 -51.6 -10.3 -43.0 27 28 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.682 79.6 72.2 -63.3 -19.6 -55.0 -8.9 -44.0 28 29 A E T 3 S+ 0 0 73 -3,-0.1 3,-0.1 1,-0.1 -4,-0.1 0.682 80.6 95.1 -65.4 -16.3 -56.1 -10.6 -40.7 29 30 A S X + 0 0 9 -3,-1.4 3,-0.9 -6,-0.2 4,-0.2 -0.664 41.6 174.4 -95.8 102.8 -54.3 -7.8 -38.8 30 31 A P G > S+ 0 0 93 0, 0.0 3,-1.6 0, 0.0 4,-0.2 0.832 85.6 65.9 -65.3 -28.9 -56.2 -4.7 -37.6 31 32 A E G 3 S+ 0 0 84 1,-0.3 3,-0.3 2,-0.1 -2,-0.1 0.720 98.5 51.7 -70.9 -16.1 -52.9 -3.8 -35.8 32 33 A F G X S+ 0 0 13 -3,-0.9 3,-2.6 -6,-0.2 -1,-0.3 0.481 76.5 105.3 -89.6 -2.9 -51.2 -3.3 -39.2 33 34 A A T < S+ 0 0 45 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.750 82.6 46.4 -50.4 -29.7 -54.0 -1.0 -40.6 34 35 A E T 3 S+ 0 0 145 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.395 81.0 126.2 -99.4 2.0 -51.7 2.0 -40.2 35 36 A A < - 0 0 22 -3,-2.6 -12,-0.1 1,-0.1 165,-0.1 -0.359 68.7-102.9 -63.9 138.6 -48.5 0.6 -41.7 36 37 A P - 0 0 5 0, 0.0 2,-2.0 0, 0.0 -14,-0.4 -0.168 38.1-102.0 -56.8 155.7 -46.9 2.7 -44.5 37 38 A E S S+ 0 0 76 -16,-0.1 2,-0.3 -15,-0.1 -16,-0.0 -0.492 77.2 126.5 -83.8 72.5 -47.5 1.3 -48.1 38 39 A V S S- 0 0 5 -2,-2.0 -16,-0.9 42,-0.2 2,-0.1 -0.895 71.6 -77.2-131.9 160.5 -44.1 -0.2 -48.5 39 40 A F B -J 21 0B 2 40,-2.7 40,-0.3 -2,-0.3 -18,-0.2 -0.314 57.3-119.6 -61.4 123.6 -42.7 -3.6 -49.4 40 41 A A >> - 0 0 5 -20,-2.2 4,-2.4 1,-0.1 3,-0.7 -0.396 5.0-129.3 -74.6 141.7 -43.0 -5.9 -46.4 41 42 A T H 3> S+ 0 0 6 1,-0.3 4,-2.5 2,-0.2 5,-0.1 0.859 111.7 55.0 -50.7 -40.5 -40.0 -7.5 -44.7 42 43 A G H 3> S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.854 108.8 47.1 -64.6 -36.5 -41.8 -10.8 -44.9 43 44 A F H <> S+ 0 0 8 -3,-0.7 4,-1.8 2,-0.2 -1,-0.2 0.843 110.0 53.1 -72.8 -33.9 -42.2 -10.4 -48.6 44 45 A M H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.911 107.2 52.4 -66.4 -41.7 -38.6 -9.4 -49.0 45 46 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 3,-0.2 0.967 111.1 47.0 -56.9 -50.2 -37.6 -12.6 -47.2 46 47 A G H X S+ 0 0 3 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.808 108.7 55.0 -59.3 -33.1 -39.7 -14.5 -49.6 47 48 A L H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.865 108.3 49.6 -68.2 -37.4 -38.2 -12.7 -52.6 48 49 A M H X S+ 0 0 0 -4,-2.0 4,-1.8 -3,-0.2 -2,-0.2 0.908 112.0 46.4 -69.9 -42.6 -34.7 -13.7 -51.4 49 50 A E H X S+ 0 0 18 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.927 109.7 56.2 -57.6 -46.6 -35.7 -17.3 -51.0 50 51 A W H X S+ 0 0 15 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.891 105.9 51.0 -53.1 -45.4 -37.4 -17.1 -54.5 51 52 A A H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.900 111.8 45.5 -61.2 -45.3 -34.0 -15.9 -55.9 52 53 A C H X S+ 0 0 0 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.888 111.0 55.0 -66.7 -39.0 -32.1 -18.8 -54.4 53 54 A V H X S+ 0 0 20 -4,-3.0 4,-0.7 1,-0.2 -2,-0.2 0.945 106.5 48.9 -60.1 -49.9 -34.8 -21.3 -55.5 54 55 A R H >< S+ 0 0 90 -4,-2.5 3,-0.9 1,-0.2 -1,-0.2 0.925 113.0 49.9 -56.2 -43.5 -34.7 -20.2 -59.2 55 56 A A H 3< S+ 0 0 15 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.884 112.1 44.4 -63.2 -39.5 -30.9 -20.6 -59.2 56 57 A M H >< S+ 0 0 1 -4,-2.0 3,-0.8 1,-0.2 4,-0.4 0.446 93.0 89.2 -89.3 2.6 -30.7 -24.0 -57.6 57 58 A A G X< S+ 0 0 48 -3,-0.9 3,-1.1 -4,-0.7 -1,-0.2 0.879 80.7 49.4 -74.7 -46.7 -33.5 -25.4 -59.8 58 59 A P G 3 S+ 0 0 87 0, 0.0 -1,-0.3 0, 0.0 -56,-0.2 0.330 112.1 56.3 -76.6 7.4 -31.7 -26.8 -62.8 59 60 A Y G < S+ 0 0 73 -3,-0.8 2,-0.3 -58,-0.1 -2,-0.2 0.441 86.9 93.1-111.6 -14.1 -29.3 -28.5 -60.3 60 61 A L S < S- 0 0 27 -3,-1.1 3,-0.1 -4,-0.4 6,-0.0 -0.656 75.0-122.4 -87.6 140.3 -31.9 -30.4 -58.4 61 62 A E > - 0 0 97 -2,-0.3 3,-1.9 1,-0.2 -1,-0.1 -0.185 46.0 -68.8 -72.7 168.2 -32.8 -34.0 -59.3 62 63 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.353 124.1 20.9 -59.9 135.4 -36.3 -35.2 -60.2 63 64 A G T 3 S+ 0 0 43 1,-0.3 61,-1.8 -3,-0.1 62,-0.5 0.241 101.9 123.4 91.4 -14.0 -38.5 -35.2 -57.2 64 65 A E E < +B 123 0A 51 -3,-1.9 -1,-0.3 59,-0.2 59,-0.2 -0.504 25.1 149.3 -93.0 155.4 -36.4 -32.7 -55.4 65 66 A G E -B 122 0A 11 57,-2.7 57,-2.8 -2,-0.2 2,-0.3 -0.755 28.3-121.1-152.6-163.9 -37.0 -29.3 -53.9 66 67 A S E -B 121 0A 16 55,-0.3 2,-0.3 -2,-0.2 55,-0.2 -0.909 6.3-151.5-148.9 172.0 -35.8 -27.1 -51.0 67 68 A L E -B 120 0A 35 53,-1.0 53,-2.0 -2,-0.3 2,-0.4 -0.979 28.8-113.8-145.8 130.7 -36.8 -25.2 -47.9 68 69 A G E +B 119 0A 8 -2,-0.3 51,-0.3 51,-0.2 3,-0.1 -0.594 32.1 176.0 -65.1 125.4 -35.4 -22.1 -46.2 69 70 A T E + 0 0 37 49,-2.7 139,-2.5 -2,-0.4 2,-0.3 0.535 63.9 6.7-109.4 -12.6 -34.0 -23.1 -42.9 70 71 A A E -BC 118 207A 10 48,-1.5 48,-2.0 137,-0.3 -1,-0.3 -0.964 52.9-174.8-162.3 153.7 -32.5 -19.8 -41.9 71 72 A I E +BC 117 206A 0 135,-2.3 135,-2.3 -2,-0.3 2,-0.3 -0.982 2.9 178.4-147.8 142.5 -32.3 -16.2 -42.8 72 73 A a E +BC 116 205A 9 44,-2.8 44,-2.1 -2,-0.3 2,-0.3 -0.757 28.9 139.8-147.2 93.6 -30.4 -13.3 -41.3 73 74 A V E -BC 115 204A 8 131,-2.4 131,-2.2 -2,-0.3 42,-0.2 -0.934 43.9-125.5-138.7 155.8 -30.8 -10.0 -43.1 74 75 A T E - 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