==== 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 03-OCT-10 3P2Q . 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 . 266 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12261.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 74.8 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 34.6 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 . 18 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 50 18.8 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 2 0 0 0 0 1 0 1 0 0 0 0 2 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 68 0, 0.0 2,-0.5 0, 0.0 90,-0.0 0.000 360.0 360.0 360.0 159.8 -14.8 24.4 6.8 2 6 A R > - 0 0 151 88,-0.0 3,-2.4 1,-0.0 86,-0.3 -0.887 360.0-119.6-108.9 124.5 -17.7 22.0 7.3 3 7 A V T 3 S+ 0 0 77 -2,-0.5 86,-0.2 1,-0.3 3,-0.1 -0.256 104.0 30.8 -49.4 131.5 -18.3 19.8 10.3 4 8 A G T 3 S+ 0 0 20 84,-2.7 -1,-0.3 1,-0.4 85,-0.1 0.143 84.6 138.0 102.1 -19.6 -18.3 16.2 8.9 5 9 A E < - 0 0 77 -3,-2.4 83,-2.4 82,-0.1 -1,-0.4 -0.311 39.1-151.4 -59.3 139.5 -15.9 16.9 6.1 6 10 A R E -A 87 0A 146 81,-0.2 2,-0.3 -3,-0.1 81,-0.2 -0.874 13.8-173.5-115.3 149.4 -13.4 14.1 5.6 7 11 A F E -A 86 0A 57 79,-2.1 79,-2.8 -2,-0.3 2,-0.4 -0.987 9.2-154.8-135.9 146.2 -9.8 14.2 4.2 8 12 A T E -A 85 0A 73 -2,-0.3 2,-0.4 77,-0.2 77,-0.2 -0.947 9.0-176.4-124.1 147.0 -7.5 11.2 3.4 9 13 A H E -A 84 0A 21 75,-1.8 75,-2.5 -2,-0.4 2,-0.3 -0.987 11.1-154.3-145.8 123.7 -3.8 11.2 3.3 10 14 A D E -A 83 0A 100 -2,-0.4 2,-0.3 73,-0.2 73,-0.2 -0.823 12.2-179.6-108.0 143.2 -1.7 8.1 2.3 11 15 A F E -A 82 0A 21 71,-1.9 71,-3.5 -2,-0.3 2,-0.6 -0.914 21.8-145.6-148.4 114.0 1.9 7.5 3.4 12 16 A V E -A 81 0A 88 -2,-0.3 69,-0.2 69,-0.3 68,-0.1 -0.699 34.1-122.4 -76.0 122.2 4.2 4.5 2.6 13 17 A V - 0 0 2 67,-2.6 66,-2.3 -2,-0.6 67,-0.1 -0.550 28.8-156.4 -73.5 118.6 6.3 4.0 5.7 14 18 A P > - 0 0 24 0, 0.0 3,-1.1 0, 0.0 66,-0.1 -0.251 31.1-101.6 -86.3 174.6 10.0 4.2 5.0 15 19 A P G > S+ 0 0 88 0, 0.0 3,-0.7 0, 0.0 6,-0.1 0.823 118.4 60.1 -69.4 -25.9 12.8 2.7 7.0 16 20 A H G 3 S+ 0 0 83 1,-0.2 -3,-0.0 4,-0.1 20,-0.0 0.129 88.5 74.3 -91.0 24.0 13.6 6.0 8.6 17 21 A K G < S+ 0 0 4 -3,-1.1 20,-1.5 17,-0.1 -1,-0.2 0.103 73.7 109.3-117.0 18.0 10.2 6.3 10.2 18 22 A T B X> S-J 36 0B 0 -3,-0.7 3,-1.6 18,-0.2 4,-0.7 -0.454 86.1 -91.5 -93.5 167.0 10.8 3.6 12.9 19 23 A V H >> S+ 0 0 15 16,-1.5 3,-1.1 14,-0.4 4,-0.9 0.838 121.9 54.7 -44.9 -49.3 11.2 4.2 16.6 20 24 A R H 34 S+ 0 0 93 1,-0.2 -1,-0.3 13,-0.2 6,-0.2 0.799 104.4 57.6 -63.8 -22.9 14.9 4.5 16.6 21 25 A H H <4 S+ 0 0 81 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.654 93.5 63.8 -81.4 -18.1 14.7 7.3 14.1 22 26 A L H << S+ 0 0 5 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.870 123.7 15.9 -71.4 -36.5 12.5 9.5 16.1 23 27 A Y >< + 0 0 1 -4,-0.9 3,-2.3 1,-0.1 -1,-0.3 -0.599 60.0 168.1-136.7 77.7 15.3 9.9 18.6 24 28 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.802 80.9 70.0 -51.9 -24.6 18.7 8.7 17.4 25 29 A E T 3 S+ 0 0 66 -3,-0.1 3,-0.1 -4,-0.1 -4,-0.1 0.471 82.8 90.2 -71.2 -2.8 19.9 10.5 20.7 26 30 A S < - 0 0 5 -3,-2.3 3,-0.4 -6,-0.2 4,-0.3 -0.877 47.5-178.5-108.6 113.0 18.3 7.7 22.7 27 31 A P S > S+ 0 0 88 0, 0.0 3,-1.2 0, 0.0 4,-0.5 0.824 89.8 64.0 -66.4 -35.2 20.2 4.6 23.7 28 32 A E T 3 S+ 0 0 55 1,-0.3 3,-0.2 2,-0.1 -2,-0.0 0.712 104.2 46.5 -60.7 -22.0 17.0 3.4 25.4 29 33 A F T > S+ 0 0 5 -3,-0.4 3,-1.2 -6,-0.2 -1,-0.3 0.502 88.2 83.4 -98.3 -7.9 15.3 3.3 21.9 30 34 A A T < S+ 0 0 60 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.1 0.747 88.5 57.0 -70.0 -19.7 18.1 1.5 20.1 31 35 A E T 3 S+ 0 0 143 -4,-0.5 -1,-0.3 -3,-0.2 -2,-0.1 0.597 85.3 113.6 -81.1 -15.5 16.7 -1.8 21.3 32 36 A F S < S- 0 0 16 -3,-1.2 -12,-0.2 1,-0.1 165,-0.0 -0.268 73.6-100.3 -70.7 145.3 13.2 -1.2 19.8 33 37 A P - 0 0 5 0, 0.0 2,-2.1 0, 0.0 -14,-0.4 -0.191 44.4 -99.1 -49.8 148.7 11.5 -3.2 17.0 34 38 A E S S+ 0 0 82 -16,-0.1 2,-0.3 -15,-0.1 -17,-0.1 -0.480 75.9 133.1 -80.9 68.3 11.6 -1.6 13.6 35 39 A V - 0 0 6 -2,-2.1 -16,-1.5 42,-0.2 -15,-0.1 -0.866 67.1 -82.0-122.3 156.1 8.1 -0.2 13.7 36 40 A F B -J 18 0B 4 40,-2.6 -18,-0.2 -2,-0.3 40,-0.2 -0.308 54.6-121.1 -52.9 120.4 6.4 3.1 12.9 37 41 A A > - 0 0 5 -20,-1.5 4,-2.2 1,-0.1 3,-0.3 -0.353 7.4-127.8 -66.9 148.3 6.9 5.4 16.0 38 42 A T H > S+ 0 0 13 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.907 112.7 56.4 -60.4 -39.1 3.8 6.7 17.7 39 43 A G H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.845 107.3 47.4 -63.0 -34.3 5.3 10.2 17.4 40 44 A F H > S+ 0 0 7 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.847 110.8 51.7 -73.6 -37.0 5.6 9.8 13.6 41 45 A M H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.946 109.2 50.8 -59.9 -48.3 2.0 8.5 13.5 42 46 A V H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.912 110.0 50.6 -55.4 -43.2 0.9 11.6 15.5 43 47 A G H X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 -1,-0.2 0.899 109.2 49.7 -61.5 -41.8 2.8 13.8 13.0 44 48 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.847 110.7 50.5 -68.9 -35.7 1.1 12.1 10.0 45 49 A M H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.929 112.5 46.2 -64.1 -48.4 -2.3 12.7 11.6 46 50 A E H X S+ 0 0 18 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.917 109.8 55.6 -58.0 -44.5 -1.5 16.3 12.2 47 51 A W H X S+ 0 0 17 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.894 105.1 51.7 -57.1 -44.7 -0.2 16.6 8.7 48 52 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.923 111.7 47.0 -57.4 -46.2 -3.5 15.3 7.3 49 53 A C H X S+ 0 0 0 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.897 109.5 53.8 -65.2 -41.7 -5.4 18.0 9.3 50 54 A V H X S+ 0 0 13 -4,-2.8 4,-1.5 2,-0.2 -1,-0.2 0.900 109.0 48.6 -55.2 -44.8 -3.0 20.7 8.2 51 55 A R H < S+ 0 0 95 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.883 110.2 52.1 -66.8 -39.4 -3.6 19.9 4.6 52 56 A A H < S+ 0 0 13 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.846 113.7 43.2 -61.7 -38.2 -7.4 19.9 5.1 53 57 A M H >< S+ 0 0 5 -4,-2.0 3,-2.1 1,-0.2 -1,-0.2 0.740 90.1 88.7 -79.8 -26.6 -7.3 23.3 6.8 54 58 A A G >< S+ 0 0 54 -4,-1.5 3,-1.5 1,-0.3 -1,-0.2 0.788 80.9 56.0 -49.0 -46.2 -4.9 25.0 4.3 55 59 A P G 3 S+ 0 0 98 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.759 108.3 51.6 -56.0 -27.9 -7.5 26.2 1.8 56 60 A Y G < S+ 0 0 129 -3,-2.1 2,-0.5 -4,-0.2 -2,-0.2 0.213 83.8 106.4-102.6 15.7 -9.3 28.1 4.5 57 61 A L < - 0 0 50 -3,-1.5 3,-0.1 -4,-0.1 6,-0.0 -0.831 64.8-130.9-101.1 127.9 -6.4 30.1 6.1 58 62 A E > - 0 0 131 -2,-0.5 3,-1.8 1,-0.1 2,-0.1 -0.309 44.1 -82.6 -64.9 153.2 -6.1 33.8 5.5 59 63 A P T 3 S+ 0 0 125 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.396 120.5 30.3 -57.4 134.3 -2.7 35.1 4.5 60 64 A G T 3 S+ 0 0 43 1,-0.3 61,-1.5 -3,-0.1 62,-0.4 0.366 100.7 110.5 94.9 -2.9 -0.4 35.5 7.5 61 65 A E E < +B 120 0A 39 -3,-1.8 -1,-0.3 59,-0.2 59,-0.2 -0.760 32.9 157.7-106.7 151.2 -2.1 32.7 9.4 62 66 A G E -B 119 0A 11 57,-2.8 57,-1.6 -2,-0.3 2,-0.3 -0.620 28.7-117.7-138.5-155.7 -1.0 29.2 10.4 63 67 A S E -B 118 0A 7 55,-0.3 2,-0.3 -2,-0.2 55,-0.2 -0.991 8.3-149.1-153.0 153.8 -2.0 26.7 13.1 64 68 A L E -B 117 0A 39 53,-2.4 53,-2.2 -2,-0.3 2,-0.5 -0.910 26.8-117.9-116.3 147.8 -0.6 24.8 16.1 65 69 A G E +B 116 0A 9 -2,-0.3 51,-0.3 51,-0.2 3,-0.1 -0.760 33.3 176.9 -79.9 126.3 -1.5 21.4 17.4 66 70 A T E + 0 0 28 49,-3.8 139,-2.2 -2,-0.5 2,-0.3 0.559 60.0 10.5-111.4 -11.7 -3.0 21.9 20.8 67 71 A A E -BC 115 204A 23 48,-1.3 48,-1.9 137,-0.3 2,-0.4 -0.951 51.0-169.6-164.2 142.5 -4.0 18.4 21.8 68 72 A I E +BC 114 203A 1 135,-2.6 135,-2.6 -2,-0.3 2,-0.4 -0.985 8.5 172.8-136.2 129.4 -3.6 14.8 20.7 69 73 A a E +BC 113 202A 47 44,-2.9 44,-2.6 -2,-0.4 2,-0.3 -0.824 25.8 140.9-137.6 94.0 -5.5 11.9 22.2 70 74 A V E -BC 112 201A 6 131,-2.5 131,-2.7 -2,-0.4 2,-0.3 -0.893 42.2-135.8-134.1 158.0 -5.0 8.7 20.3 71 75 A T E - 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