==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-MAR-11 3R3F . COMPND 2 MOLECULE: 4-HYDROXYBENZOYL-COA THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTHROBACTER SP.; . AUTHOR H.M.HOLDEN,J.B.THODEN,F.SONG,Z.ZHUANG,M.TRUJILLO,D.DUNAWAY-M . 280 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12682.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 203 72.5 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 . 104 37.1 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 . 4 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 20 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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 2 0 1 0 2 2 2 0 2 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 0 0 1 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 12 A G 0 0 88 0, 0.0 13,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -50.2 70.1 24.5 27.4 2 13 A G - 0 0 1 24,-0.1 25,-3.0 2,-0.0 0, 0.0 0.112 360.0-106.3-113.3 16.7 68.1 21.4 27.0 3 14 A N + 0 0 107 1,-0.2 3,-0.1 23,-0.2 23,-0.1 0.750 61.1 167.1 64.7 27.0 70.5 19.6 29.3 4 15 A L - 0 0 25 1,-0.2 -1,-0.2 67,-0.0 26,-0.0 -0.372 50.3 -75.7 -66.2 154.5 72.1 17.6 26.4 5 16 A P - 0 0 17 0, 0.0 2,-1.3 0, 0.0 3,-0.2 -0.203 39.6-132.0 -60.7 134.7 75.3 15.9 27.3 6 17 A D + 0 0 137 1,-0.2 3,-0.1 -3,-0.1 -2,-0.0 -0.653 53.7 137.9 -88.0 96.2 78.3 18.1 27.7 7 18 A V + 0 0 40 -2,-1.3 2,-0.3 1,-0.1 -1,-0.2 0.449 61.3 43.5-119.8 -7.4 80.9 16.3 25.6 8 19 A A S S- 0 0 26 -3,-0.2 3,-0.1 1,-0.1 -1,-0.1 -0.951 71.1-129.3-139.3 160.0 82.5 19.2 23.8 9 20 A S S S+ 0 0 118 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.816 95.1 14.8 -80.1 -29.2 83.7 22.7 24.6 10 21 A H - 0 0 143 -3,-0.1 -1,-0.2 4,-0.0 3,-0.0 -0.992 66.1-152.5-139.9 154.2 81.7 24.2 21.7 11 22 A Y - 0 0 55 -2,-0.3 179,-0.2 -3,-0.1 3,-0.1 -0.918 25.9-122.3-123.0 149.8 79.0 23.2 19.3 12 23 A P S S+ 0 0 83 0, 0.0 2,-0.4 0, 0.0 178,-0.2 0.891 99.0 30.7 -54.3 -39.8 78.2 24.3 15.7 13 24 A V S S- 0 0 7 176,-2.4 2,-0.1 -3,-0.0 5,-0.1 -0.973 85.2-120.2-130.4 132.4 74.6 25.4 16.6 14 25 A A >> - 0 0 50 -2,-0.4 3,-1.5 1,-0.1 4,-0.9 -0.412 27.3-115.8 -70.9 149.4 73.4 26.8 19.9 15 26 A Y G >4 S+ 0 0 46 1,-0.3 3,-1.1 2,-0.2 6,-0.8 0.854 112.2 52.7 -51.1 -45.6 70.6 25.0 21.7 16 27 A E G 34 S+ 0 0 112 1,-0.3 -1,-0.3 5,-0.2 8,-0.0 0.757 110.6 48.8 -73.0 -20.0 68.0 27.7 21.4 17 28 A Q G <4 S+ 0 0 98 -3,-1.5 170,-0.3 4,-0.1 -1,-0.3 0.567 95.5 89.1 -91.9 -14.9 68.5 28.0 17.7 18 29 A T S S+ 0 0 7 168,-2.9 4,-2.2 165,-0.5 5,-0.3 0.946 122.8 53.8 -47.9 -48.0 65.0 22.3 16.1 20 31 A D H >>S+ 0 0 3 167,-0.4 5,-2.4 1,-0.2 4,-1.4 0.890 111.5 42.7 -62.1 -43.5 65.2 20.9 19.6 21 32 A G H 45S+ 0 0 16 -6,-0.8 -1,-0.2 3,-0.2 -2,-0.2 0.873 111.4 56.7 -69.9 -34.9 65.5 24.3 21.3 22 33 A T H <5S+ 0 0 45 -4,-2.7 -2,-0.2 -7,-0.3 -1,-0.2 0.905 116.0 33.8 -63.6 -38.3 62.8 25.7 19.1 23 34 A V H <5S- 0 0 10 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.658 116.7-115.2 -92.6 -16.8 60.2 23.1 20.0 24 35 A G T <5 + 0 0 26 -4,-1.4 16,-0.4 -5,-0.3 -3,-0.2 0.787 43.5 176.1 95.4 31.1 61.5 22.9 23.6 25 36 A F < - 0 0 2 -5,-2.4 2,-0.4 -6,-0.2 14,-0.2 -0.508 7.6-171.2 -68.1 136.3 62.9 19.4 24.1 26 37 A V E -A 38 0A 63 12,-2.3 12,-2.3 -2,-0.2 2,-0.4 -0.992 17.4-136.9-133.0 128.1 64.6 18.9 27.5 27 38 A I E +A 37 0A 3 -25,-3.0 10,-0.3 -2,-0.4 3,-0.1 -0.657 22.6 176.0 -81.9 128.5 66.6 15.9 28.7 28 39 A D E + 0 0 108 8,-1.9 2,-0.3 -2,-0.4 -1,-0.2 0.795 63.4 16.3 -93.1 -81.7 65.8 14.7 32.2 29 40 A E E - 0 0 84 2,-0.0 7,-2.6 8,-0.0 2,-0.3 -0.701 63.0-175.0 -94.9 149.8 67.8 11.5 33.0 30 41 A M E +A 35 0A 57 -2,-0.3 5,-0.2 5,-0.2 -3,-0.0 -0.887 15.4 148.2-147.6 109.4 70.8 10.3 31.1 31 42 A T - 0 0 64 3,-3.0 3,-0.4 -2,-0.3 41,-0.1 -0.858 59.2-100.4-128.8 169.4 72.6 7.0 31.6 32 43 A P S S+ 0 0 71 0, 0.0 3,-0.1 0, 0.0 40,-0.1 0.801 122.6 31.0 -64.4 -24.9 74.5 4.6 29.2 33 44 A E S S+ 0 0 126 1,-0.2 71,-2.7 70,-0.1 2,-0.3 0.506 126.9 23.7-108.2 -2.5 71.4 2.3 29.2 34 45 A R E + B 0 103A 76 -3,-0.4 -3,-3.0 69,-0.2 2,-0.3 -0.988 55.8 175.0-161.3 145.2 68.5 4.6 29.7 35 46 A A E -AB 30 102A 0 67,-2.1 67,-3.2 -2,-0.3 2,-0.3 -0.985 10.1-159.0-151.4 152.9 67.6 8.3 29.1 36 47 A T E + B 0 101A 17 -7,-2.6 -8,-1.9 -2,-0.3 2,-0.3 -0.929 12.4 169.1-132.6 157.2 64.4 10.4 29.4 37 48 A A E -AB 27 100A 5 63,-1.8 63,-3.0 -2,-0.3 2,-0.3 -0.960 9.7-165.0-156.1 163.3 63.3 13.7 28.0 38 49 A S E -AB 26 99A 40 -12,-2.3 -12,-2.3 -2,-0.3 2,-0.3 -0.961 4.6-159.1-150.6 166.0 60.1 15.7 27.8 39 50 A V E - B 0 98A 3 59,-1.8 59,-2.3 -2,-0.3 2,-0.4 -0.985 22.9-122.5-148.6 138.7 58.5 18.6 26.0 40 51 A E E - B 0 97A 120 -16,-0.4 2,-0.4 -2,-0.3 57,-0.3 -0.699 35.0-120.4 -76.9 130.5 55.6 20.9 26.7 41 52 A V + 0 0 11 55,-3.2 55,-0.4 -2,-0.4 2,-0.3 -0.570 47.6 152.5 -75.4 127.8 53.0 20.7 23.9 42 53 A T > - 0 0 53 -2,-0.4 3,-1.7 -19,-0.1 4,-0.3 -0.816 64.3 -86.7-138.3 179.1 52.4 24.2 22.3 43 54 A D G > S+ 0 0 66 1,-0.3 3,-1.4 -2,-0.3 117,-0.4 0.766 124.0 69.3 -59.8 -31.7 51.3 25.0 18.7 44 55 A T G 3 S+ 0 0 35 1,-0.3 -1,-0.3 115,-0.2 119,-0.1 0.746 102.9 44.6 -54.4 -28.9 55.0 24.8 17.7 45 56 A L G < S+ 0 0 2 -3,-1.7 8,-2.5 -22,-0.1 -1,-0.3 0.449 106.5 80.8 -89.2 -11.5 54.8 21.1 18.3 46 57 A R B < -L 52 0B 37 -3,-1.4 114,-2.8 -4,-0.3 115,-0.4 -0.567 69.4-131.9 -99.9 168.5 51.4 20.6 16.6 47 58 A Q > - 0 0 41 4,-2.2 3,-2.1 112,-0.2 -2,-0.1 -0.455 46.6 -86.7-103.0-179.3 50.2 20.3 13.0 48 59 A R T 3 S+ 0 0 19 1,-0.3 106,-2.5 -2,-0.2 108,-0.1 0.683 123.7 63.0 -68.2 -16.2 47.3 22.3 11.6 49 60 A W T 3 S- 0 0 60 104,-0.2 -1,-0.3 103,-0.2 3,-0.1 0.426 118.3-107.9 -90.3 -0.2 44.6 19.8 12.8 50 61 A G S < S+ 0 0 2 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.452 80.3 117.6 94.3 2.4 45.6 20.5 16.3 51 62 A L S S- 0 0 46 1,-0.1 -4,-2.2 -8,-0.0 -1,-0.3 -0.693 78.9 -86.6 -98.5 154.3 47.4 17.3 17.2 52 63 A V B -L 46 0B 8 41,-3.1 -6,-0.3 -2,-0.3 41,-0.2 -0.403 57.9-107.6 -52.7 136.2 51.1 16.8 18.2 53 64 A H >> - 0 0 4 -8,-2.5 4,-1.2 1,-0.1 3,-1.2 -0.325 14.5-129.6 -70.9 138.2 52.9 16.4 14.8 54 65 A G H 3> S+ 0 0 7 1,-0.3 4,-2.2 2,-0.2 3,-0.4 0.908 110.8 60.3 -52.2 -39.4 54.1 12.8 14.0 55 66 A G H 3> S+ 0 0 1 1,-0.2 4,-1.9 145,-0.2 -1,-0.3 0.738 96.5 59.5 -60.3 -28.4 57.4 14.4 13.2 56 67 A A H <> S+ 0 0 5 -3,-1.2 4,-2.0 -11,-0.2 -1,-0.2 0.896 106.1 45.4 -72.8 -41.8 57.7 15.8 16.7 57 68 A Y H X S+ 0 0 9 -4,-1.2 4,-2.3 -3,-0.4 5,-0.3 0.953 114.1 51.0 -60.7 -45.5 57.6 12.3 18.3 58 69 A C H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.885 112.5 46.7 -56.7 -39.9 60.1 11.2 15.7 59 70 A A H X S+ 0 0 3 -4,-1.9 4,-2.7 137,-0.2 5,-0.3 0.880 110.3 50.8 -75.3 -34.7 62.4 14.1 16.5 60 71 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 5,-0.2 0.972 114.4 44.2 -70.1 -47.5 62.2 13.7 20.2 61 72 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 5,-0.3 0.901 113.6 52.8 -55.4 -48.8 63.1 10.0 20.0 62 73 A E H X S+ 0 0 11 -4,-2.4 4,-2.2 -5,-0.3 5,-0.2 0.925 112.8 41.3 -55.4 -55.3 65.8 10.8 17.4 63 74 A M H X S+ 0 0 9 -4,-2.7 4,-3.1 2,-0.2 5,-0.3 0.933 116.5 49.5 -57.1 -48.4 67.6 13.4 19.6 64 75 A L H X S+ 0 0 0 -4,-2.6 4,-2.2 -5,-0.3 -2,-0.2 0.918 115.0 41.7 -62.9 -45.4 67.2 11.4 22.8 65 76 A A H X S+ 0 0 0 -4,-2.4 4,-1.4 -5,-0.2 -1,-0.2 0.900 118.9 46.1 -70.6 -43.1 68.6 8.1 21.4 66 77 A A H X S+ 0 0 15 -4,-2.2 4,-2.8 -5,-0.3 -2,-0.2 0.942 115.6 43.9 -66.2 -45.0 71.4 9.8 19.4 67 78 A E H X S+ 0 0 9 -4,-3.1 4,-2.8 -5,-0.2 -2,-0.2 0.851 108.7 57.9 -73.0 -32.0 72.5 12.0 22.3 68 79 A A H X S+ 0 0 0 -4,-2.2 4,-0.5 -5,-0.3 -1,-0.2 0.852 111.4 43.6 -61.8 -33.3 72.3 9.1 24.8 69 80 A T H >X S+ 0 0 0 -4,-1.4 4,-2.7 2,-0.2 3,-1.3 0.921 110.9 54.7 -72.9 -47.0 74.8 7.3 22.5 70 81 A V H 3X S+ 0 0 8 -4,-2.8 4,-2.3 1,-0.3 5,-0.3 0.898 98.3 63.5 -49.5 -46.6 76.9 10.5 22.1 71 82 A A H 3< S+ 0 0 35 -4,-2.8 -1,-0.3 1,-0.2 4,-0.2 0.825 115.2 31.5 -53.7 -32.0 77.1 10.7 25.9 72 83 A V H << S+ 0 0 29 -3,-1.3 -2,-0.2 -4,-0.5 -1,-0.2 0.879 125.0 37.1 -92.7 -44.6 79.0 7.4 25.9 73 84 A V H ><>S+ 0 0 5 -4,-2.7 5,-2.0 1,-0.2 3,-1.3 0.664 94.2 78.2 -90.9 -15.9 81.0 7.3 22.6 74 85 A H G ><5S+ 0 0 25 -4,-2.3 3,-2.2 1,-0.3 -1,-0.2 0.946 95.2 50.0 -62.7 -47.6 82.1 10.9 22.0 75 86 A E G 3 5S+ 0 0 161 -5,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.556 104.8 61.7 -66.6 -7.9 85.0 10.7 24.5 76 87 A K G < 5S- 0 0 133 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.248 124.0-102.5 -99.1 14.0 86.0 7.5 22.7 77 88 A G T < 5S+ 0 0 35 -3,-2.2 61,-2.8 1,-0.3 2,-0.2 0.575 83.1 122.6 82.1 9.1 86.6 9.3 19.5 78 89 A M E < -C 137 0A 46 -5,-2.0 2,-0.3 59,-0.3 -1,-0.3 -0.609 50.3-146.0-101.7 155.5 83.3 8.2 17.8 79 90 A M E -C 136 0A 70 57,-3.5 57,-2.1 -2,-0.2 2,-0.4 -0.856 11.2-151.9-109.8 166.1 80.4 10.1 16.4 80 91 A A E +C 135 0A 12 -2,-0.3 2,-0.3 55,-0.2 55,-0.2 -0.988 19.0 170.2-139.6 117.4 76.8 8.8 16.6 81 92 A V E -C 134 0A 47 53,-2.1 53,-2.6 -2,-0.4 2,-0.1 -0.960 41.1 -97.0-128.6 151.8 74.2 9.6 14.0 82 93 A G E +C 133 0A 12 -2,-0.3 51,-0.2 51,-0.2 3,-0.1 -0.429 38.5 171.7 -64.9 136.0 70.6 8.3 13.4 83 94 A Q E + 0 0 71 49,-2.9 147,-2.0 1,-0.4 2,-0.3 0.634 68.8 9.9-113.0 -31.7 70.6 5.7 10.7 84 95 A S E -CD 132 229A 24 48,-1.7 48,-2.9 145,-0.2 -1,-0.4 -0.962 57.3-174.6-150.4 138.4 67.0 4.4 11.0 85 96 A N E -CD 131 228A 0 143,-2.7 143,-3.1 -2,-0.3 2,-0.5 -0.987 4.1-179.2-138.6 113.5 64.0 5.8 12.9 86 97 A H E +CD 130 227A 65 44,-1.8 44,-3.2 -2,-0.4 2,-0.4 -0.937 8.3 178.2-117.9 107.5 60.7 3.8 12.9 87 98 A T E -CD 129 226A 0 139,-2.7 139,-3.3 -2,-0.5 2,-0.4 -0.884 9.8-165.0-113.1 133.4 57.9 5.5 14.9 88 99 A S E -CD 128 225A 27 40,-2.5 40,-2.1 -2,-0.4 2,-0.5 -0.972 13.3-139.8-118.0 141.0 54.5 4.1 15.2 89 100 A F E +C 127 0A 27 135,-2.3 38,-0.2 -2,-0.4 37,-0.1 -0.869 28.3 163.0-110.3 118.9 51.5 6.2 16.4 90 101 A F + 0 0 126 36,-2.6 37,-0.2 -2,-0.5 -1,-0.1 0.837 69.3 8.9-102.4 -39.0 48.9 4.7 18.7 91 102 A R S S- 0 0 119 35,-1.9 -1,-0.3 33,-0.1 2,-0.1 -0.993 75.2-118.1-144.6 139.9 47.0 7.6 20.3 92 103 A P - 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