==== 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 3P3I . 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 . 785 6 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33158.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 593 75.5 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 . 275 35.0 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 . 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 . 53 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 141 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 7 0 0 0 0 4 0 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 1 6 0 17 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 96 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 21.8 -11.0 -33.5 0.3 2 3 A D - 0 0 82 2,-0.0 2,-0.1 0, 0.0 0, 0.0 0.770 360.0-120.1 51.0 125.8 -13.9 -31.0 -0.2 3 4 A G - 0 0 66 1,-0.1 2,-0.2 57,-0.0 57,-0.0 -0.267 29.3 -85.8 -88.8 176.1 -14.0 -29.2 -3.5 4 5 A M - 0 0 41 -2,-0.1 2,-0.5 55,-0.1 -1,-0.1 -0.525 37.5-125.0 -82.8 148.9 -13.9 -25.5 -4.5 5 6 A R > - 0 0 121 -2,-0.2 3,-1.5 88,-0.0 86,-0.3 -0.840 22.4-123.5-100.6 125.3 -17.0 -23.3 -4.5 6 7 A V T 3 S+ 0 0 42 -2,-0.5 86,-0.2 1,-0.2 3,-0.1 -0.358 94.7 25.8 -64.2 140.2 -17.8 -21.4 -7.6 7 8 A G T 3 S+ 0 0 4 84,-3.3 2,-0.4 1,-0.3 -1,-0.2 0.426 84.1 141.1 88.2 -0.4 -18.1 -17.6 -7.2 8 9 A E < - 0 0 75 -3,-1.5 83,-1.3 83,-0.2 2,-0.4 -0.623 44.7-139.9 -77.8 131.5 -15.8 -17.5 -4.2 9 10 A R E -A 90 0A 91 -2,-0.4 2,-0.4 81,-0.2 81,-0.2 -0.771 19.2-173.8 -94.4 131.8 -13.5 -14.5 -4.3 10 11 A F E -A 89 0A 54 79,-2.7 79,-2.9 -2,-0.4 2,-0.4 -0.976 9.5-149.0-124.3 143.8 -9.9 -14.8 -3.2 11 12 A T E -A 88 0A 68 -2,-0.4 2,-0.5 77,-0.2 77,-0.2 -0.905 10.3-172.3-117.5 138.9 -7.4 -12.0 -2.8 12 13 A H E -A 87 0A 5 75,-2.5 75,-3.2 -2,-0.4 2,-0.4 -0.988 11.2-160.6-127.5 117.5 -3.7 -11.9 -3.2 13 14 A D E +A 86 0A 100 -2,-0.5 2,-0.4 73,-0.2 73,-0.2 -0.860 12.1 176.3-103.1 135.3 -1.7 -8.8 -2.2 14 15 A F E -A 85 0A 22 71,-2.2 71,-3.0 -2,-0.4 2,-0.6 -0.935 24.6-142.8-145.0 115.3 1.8 -8.1 -3.5 15 16 A V E -A 84 0A 87 -2,-0.4 69,-0.2 69,-0.3 68,-0.1 -0.674 31.4-125.7 -78.5 119.6 4.0 -5.1 -2.9 16 17 A V - 0 0 3 67,-2.5 66,-3.3 -2,-0.6 67,-0.1 -0.516 25.9-160.1 -73.9 119.4 5.8 -4.4 -6.2 17 18 A P > - 0 0 27 0, 0.0 3,-0.9 0, 0.0 66,-0.1 -0.370 33.8-101.6 -87.7 173.6 9.6 -4.2 -5.8 18 19 A P G > S+ 0 0 82 0, 0.0 3,-0.6 0, 0.0 6,-0.1 0.749 112.8 69.7 -67.1 -23.1 12.0 -2.6 -8.2 19 20 A H G 3 S+ 0 0 89 1,-0.2 -3,-0.0 5,-0.1 20,-0.0 0.067 79.8 74.8 -91.6 26.1 13.0 -5.9 -9.8 20 21 A K G < + 0 0 6 -3,-0.9 20,-2.3 17,-0.0 -1,-0.2 -0.062 69.9 119.6-121.9 31.0 9.7 -6.7 -11.5 21 22 A T B X> S-J 39 0B 2 -3,-0.6 3,-1.1 18,-0.2 4,-1.0 -0.429 83.0 -92.3 -84.2 167.7 10.0 -4.3 -14.4 22 23 A V H >> S+ 0 0 29 16,-0.8 4,-1.3 14,-0.5 3,-0.7 0.843 125.8 52.1 -35.0 -51.3 10.1 -5.1 -18.1 23 24 A R H 34 S+ 0 0 112 1,-0.3 -1,-0.2 2,-0.2 6,-0.2 0.759 104.4 55.8 -72.3 -23.9 13.9 -5.3 -18.0 24 25 A H H <4 S+ 0 0 83 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.669 99.9 60.2 -82.8 -17.2 13.9 -7.7 -15.1 25 26 A L H << S+ 0 0 4 -4,-1.0 -2,-0.2 -3,-0.7 -1,-0.2 0.950 126.4 14.3 -70.2 -49.0 11.7 -10.1 -17.1 26 27 A Y >< + 0 0 1 -4,-1.3 3,-1.9 1,-0.1 -1,-0.3 -0.757 63.0 169.6-128.6 84.0 14.3 -10.3 -19.8 27 28 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.712 80.1 70.7 -60.4 -18.8 17.7 -8.9 -18.7 28 29 A E T 3 S+ 0 0 74 -3,-0.1 3,-0.1 1,-0.1 -4,-0.1 0.549 79.9 96.1 -71.8 -8.0 18.9 -10.5 -21.9 29 30 A S X + 0 0 10 -3,-1.9 3,-1.0 -6,-0.2 4,-0.1 -0.744 42.8 176.5-100.2 106.7 17.1 -7.9 -23.9 30 31 A P G > S+ 0 0 93 0, 0.0 3,-1.6 0, 0.0 4,-0.2 0.824 85.1 64.9 -68.3 -27.8 18.9 -4.8 -25.2 31 32 A E G 3 S+ 0 0 75 1,-0.3 3,-0.2 2,-0.1 -2,-0.1 0.595 97.4 53.6 -74.7 -10.2 15.7 -3.7 -26.9 32 33 A F G X S+ 0 0 11 -3,-1.0 3,-2.0 -6,-0.2 -1,-0.3 0.348 76.4 107.8 -96.6 3.1 13.9 -3.3 -23.5 33 34 A A T < S+ 0 0 46 -3,-1.6 -1,-0.1 1,-0.3 -2,-0.1 0.746 81.5 42.5 -56.8 -27.6 16.6 -1.0 -22.2 34 35 A E T 3 S+ 0 0 118 -3,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.418 82.5 131.4-100.2 -0.1 14.5 2.1 -22.4 35 36 A A < - 0 0 19 -3,-2.0 -12,-0.1 1,-0.1 165,-0.1 -0.250 67.0-101.5 -60.2 137.1 11.3 0.6 -21.0 36 37 A P - 0 0 8 0, 0.0 2,-2.0 0, 0.0 -14,-0.5 -0.191 37.5-104.3 -55.2 152.6 9.6 2.6 -18.3 37 38 A E S S+ 0 0 78 -16,-0.1 2,-0.3 -3,-0.1 -16,-0.0 -0.496 76.6 124.9 -83.3 73.0 10.2 1.3 -14.7 38 39 A V S S- 0 0 12 -2,-2.0 -16,-0.8 42,-0.2 2,-0.1 -0.907 72.7 -74.9-133.1 159.2 6.8 -0.3 -14.2 39 40 A F B -J 21 0B 2 40,-2.7 40,-0.3 -2,-0.3 -18,-0.2 -0.300 58.1-120.1 -54.7 120.0 5.3 -3.6 -13.3 40 41 A A >> - 0 0 5 -20,-2.3 4,-2.4 1,-0.1 3,-0.6 -0.377 4.9-129.9 -72.1 141.1 5.7 -5.9 -16.4 41 42 A T H 3> S+ 0 0 7 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.879 111.5 55.0 -52.1 -41.9 2.7 -7.5 -18.1 42 43 A G H 3> S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.856 109.1 47.0 -62.0 -37.2 4.5 -10.8 -18.0 43 44 A F H <> S+ 0 0 6 -3,-0.6 4,-1.7 2,-0.2 -1,-0.2 0.835 109.6 53.6 -73.3 -33.1 4.9 -10.4 -14.2 44 45 A M H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.909 107.1 51.8 -66.9 -40.4 1.3 -9.4 -13.8 45 46 A V H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 3,-0.2 0.956 110.6 48.6 -57.8 -48.8 0.3 -12.6 -15.6 46 47 A G H X S+ 0 0 3 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.799 108.5 53.8 -60.6 -31.6 2.4 -14.5 -13.2 47 48 A L H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.858 108.0 49.9 -71.2 -36.5 0.9 -12.7 -10.2 48 49 A M H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.908 111.7 47.7 -69.4 -42.2 -2.6 -13.7 -11.4 49 50 A E H X S+ 0 0 18 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.923 110.0 54.4 -57.5 -45.7 -1.6 -17.3 -11.8 50 51 A W H X S+ 0 0 16 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.898 105.3 52.5 -57.6 -44.9 -0.0 -17.1 -8.4 51 52 A A H X S+ 0 0 0 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.918 112.2 45.0 -58.0 -45.5 -3.3 -15.9 -6.9 52 53 A C H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.872 110.0 55.2 -68.4 -38.4 -5.2 -18.8 -8.4 53 54 A V H X S+ 0 0 21 -4,-2.7 4,-1.3 1,-0.2 -2,-0.2 0.919 107.1 49.8 -60.7 -44.7 -2.6 -21.3 -7.3 54 55 A R H < S+ 0 0 88 -4,-2.3 3,-0.2 1,-0.2 -1,-0.2 0.910 110.3 51.6 -59.5 -42.3 -2.8 -20.2 -3.6 55 56 A A H < S+ 0 0 15 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.864 114.3 40.4 -65.2 -38.0 -6.6 -20.6 -3.7 56 57 A M H >X S+ 0 0 0 -4,-1.9 3,-1.4 1,-0.2 4,-0.8 0.651 91.6 91.5 -87.5 -12.3 -6.6 -24.1 -5.1 57 58 A A G >< S+ 0 0 49 -4,-1.3 3,-1.2 1,-0.3 -1,-0.2 0.879 84.8 47.3 -55.5 -49.8 -3.7 -25.4 -3.0 58 59 A P G 34 S+ 0 0 100 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.737 111.8 55.3 -65.8 -15.9 -5.6 -26.8 -0.0 59 60 A Y G <4 S+ 0 0 78 -3,-1.4 2,-0.2 -4,-0.2 -2,-0.2 0.588 88.0 93.4 -91.8 -13.5 -8.0 -28.4 -2.5 60 61 A L S << S- 0 0 36 -3,-1.2 3,-0.1 -4,-0.8 -57,-0.0 -0.584 74.4-122.3 -84.9 143.5 -5.5 -30.4 -4.4 61 62 A E > - 0 0 98 -2,-0.2 3,-2.4 1,-0.2 -1,-0.1 -0.367 47.8 -67.8 -79.5 161.8 -4.6 -34.0 -3.5 62 63 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.199 124.3 18.9 -51.3 131.7 -1.1 -35.2 -2.6 63 64 A G T 3 S+ 0 0 42 1,-0.3 61,-2.4 -3,-0.1 62,-0.4 0.318 101.0 123.3 89.5 -7.9 1.2 -35.0 -5.6 64 65 A E E < +B 123 0A 55 -3,-2.4 -1,-0.3 59,-0.2 59,-0.2 -0.601 24.7 148.4 -93.6 149.9 -1.1 -32.7 -7.5 65 66 A G E -B 122 0A 13 57,-3.0 57,-2.8 -2,-0.2 2,-0.3 -0.741 30.1-121.7-148.9-161.5 -0.4 -29.2 -8.9 66 67 A S E -B 121 0A 15 55,-0.3 2,-0.4 -2,-0.2 55,-0.2 -0.990 6.2-149.2-149.7 164.5 -1.6 -27.1 -11.8 67 68 A L E -B 120 0A 27 53,-1.9 53,-2.4 -2,-0.3 2,-0.5 -0.957 29.5-111.9-131.9 148.0 -0.4 -25.3 -15.0 68 69 A G E +B 119 0A 5 -2,-0.4 51,-0.3 51,-0.2 3,-0.1 -0.704 32.6 176.0 -81.3 124.9 -1.8 -22.2 -16.6 69 70 A T E + 0 0 43 49,-2.7 139,-2.7 -2,-0.5 2,-0.3 0.601 63.2 7.1-108.3 -14.3 -3.4 -23.1 -19.9 70 71 A A E -BC 118 207A 11 48,-1.4 48,-2.1 137,-0.3 2,-0.3 -0.963 51.9-173.8-163.6 148.6 -4.8 -19.8 -21.0 71 72 A I E +BC 117 206A 0 135,-2.3 135,-2.6 -2,-0.3 2,-0.3 -0.984 3.8 176.7-145.0 135.7 -4.9 -16.1 -20.0 72 73 A a E +BC 116 205A 9 44,-3.0 44,-2.0 -2,-0.3 2,-0.3 -0.751 28.5 137.9-141.7 92.8 -7.0 -13.3 -21.5 73 74 A V E -BC 115 204A 8 131,-2.4 131,-2.6 -2,-0.3 42,-0.2 -0.936 45.0-126.1-137.5 155.8 -6.6 -9.9 -19.8 74 75 A T E - 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