==== 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 3R34 . 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 . 281 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12617.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 213 75.8 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 . 105 37.4 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 . 24 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 15.3 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 1 1 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 11 A T > 0 0 80 0, 0.0 3,-1.6 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 173.9 74.1 22.3 1.6 2 12 A G G > + 0 0 29 1,-0.3 3,-1.4 2,-0.1 20,-0.1 -0.624 360.0 13.8 -63.0 139.7 71.1 24.0 3.2 3 13 A G G 3 S- 0 0 11 1,-0.3 25,-2.9 -2,-0.2 -1,-0.3 0.346 123.9 -91.5 70.4 -0.0 72.0 27.7 3.1 4 14 A N G < S+ 0 0 83 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.1 0.755 72.2 167.9 61.9 28.0 74.8 26.7 0.7 5 15 A L < - 0 0 5 -3,-1.4 -1,-0.2 1,-0.1 26,-0.0 -0.372 51.0 -77.8 -63.5 152.7 77.2 26.2 3.7 6 16 A P - 0 0 18 0, 0.0 2,-1.4 0, 0.0 3,-0.2 -0.208 40.2-131.7 -61.4 136.6 80.4 24.4 2.7 7 17 A D + 0 0 131 1,-0.2 3,-0.0 -3,-0.1 -2,-0.0 -0.642 53.3 139.3 -93.6 95.0 79.9 20.7 2.4 8 18 A V + 0 0 40 -2,-1.4 2,-0.3 1,-0.0 -1,-0.2 0.415 59.2 45.2-115.9 -6.5 82.8 19.3 4.4 9 19 A A S S- 0 0 35 -3,-0.2 3,-0.1 1,-0.1 -1,-0.0 -0.957 73.1-125.6-139.3 159.3 81.2 16.4 6.2 10 20 A S S S+ 0 0 124 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.764 96.6 10.9 -74.1 -23.9 78.8 13.5 5.4 11 21 A H - 0 0 138 -3,-0.0 -1,-0.2 4,-0.0 3,-0.0 -0.996 66.2-147.1-155.0 155.7 76.4 14.6 8.2 12 22 A Y - 0 0 50 -2,-0.3 179,-0.2 -3,-0.1 3,-0.1 -0.897 24.7-123.2-127.1 147.0 75.8 17.5 10.6 13 23 A P S S+ 0 0 82 0, 0.0 2,-0.4 0, 0.0 178,-0.2 0.893 99.2 27.2 -57.1 -38.7 74.5 17.7 14.1 14 24 A V S S- 0 0 11 176,-2.4 5,-0.1 -3,-0.0 178,-0.1 -0.989 84.3-120.8-132.1 133.3 71.6 20.1 13.2 15 25 A A >> - 0 0 54 -2,-0.4 3,-1.4 1,-0.1 4,-1.0 -0.348 29.0-112.4 -69.3 153.3 69.9 20.5 9.8 16 26 A Y G >4 S+ 0 0 33 1,-0.3 3,-1.0 2,-0.2 6,-0.7 0.868 112.9 52.9 -54.4 -46.0 70.0 23.9 8.1 17 27 A E G 34 S+ 0 0 124 1,-0.3 -1,-0.3 5,-0.2 8,-0.0 0.755 110.8 49.3 -71.4 -17.2 66.3 24.7 8.4 18 28 A Q G <4 S+ 0 0 101 -3,-1.4 170,-0.3 4,-0.1 -1,-0.3 0.587 95.4 85.8 -95.1 -15.1 66.4 24.1 12.2 19 29 A T S S+ 0 0 8 168,-2.5 4,-2.4 165,-0.5 5,-0.3 0.932 124.6 52.9 -45.7 -49.4 69.5 30.0 13.7 21 31 A D H >>S+ 0 0 1 167,-0.4 5,-2.2 1,-0.2 4,-1.5 0.928 111.1 45.6 -58.8 -50.4 70.9 30.5 10.2 22 32 A G H 45S+ 0 0 15 -6,-0.7 -1,-0.2 3,-0.2 -2,-0.2 0.888 111.4 53.1 -50.9 -48.0 68.1 28.5 8.7 23 33 A T H <5S+ 0 0 48 -4,-2.7 -2,-0.2 -7,-0.2 -1,-0.2 0.901 116.0 36.8 -64.9 -37.8 65.4 30.2 10.8 24 34 A V H <5S- 0 0 11 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.644 114.2-113.4 -91.3 -15.6 66.4 33.8 9.8 25 35 A G T <5 + 0 0 30 -4,-1.5 16,-0.4 -5,-0.3 2,-0.3 0.741 46.4 173.3 95.7 24.7 67.3 32.8 6.2 26 36 A F < - 0 0 2 -5,-2.2 2,-0.4 -6,-0.2 -1,-0.2 -0.528 8.2-173.8 -66.3 135.2 71.0 33.3 5.8 27 37 A V E -A 39 0A 64 12,-2.4 12,-2.5 -2,-0.3 2,-0.3 -0.989 19.1-138.1-135.5 126.6 72.4 32.1 2.5 28 38 A I E +A 38 0A 3 -25,-2.9 10,-0.3 -2,-0.4 3,-0.1 -0.651 21.9 175.3 -81.3 129.3 76.0 31.9 1.3 29 39 A D E + 0 0 107 8,-2.0 2,-0.3 1,-0.4 -1,-0.2 0.764 63.8 15.7 -96.7 -80.9 76.6 33.1 -2.3 30 40 A E E - 0 0 84 2,-0.0 7,-2.7 8,-0.0 -1,-0.4 -0.697 62.0-179.2 -96.1 145.5 80.4 33.0 -3.0 31 41 A M E +A 36 0A 51 -2,-0.3 5,-0.2 5,-0.2 -3,-0.0 -0.897 13.0 149.3-142.2 122.6 83.0 31.2 -1.0 32 42 A T E > -A 35 0A 68 3,-2.7 3,-0.5 -2,-0.3 41,-0.1 -0.840 60.4 -95.4-131.8 172.0 86.8 31.0 -1.6 33 43 A P T 3 S+ 0 0 67 0, 0.0 3,-0.1 0, 0.0 40,-0.1 0.817 123.6 31.7 -64.3 -25.5 89.7 30.7 0.8 34 44 A E T 3 S+ 0 0 119 1,-0.2 71,-2.6 70,-0.1 2,-0.3 0.519 125.5 23.9-106.6 -3.1 90.2 34.5 0.8 35 45 A R E < +AB 32 104A 75 -3,-0.5 -3,-2.7 69,-0.2 2,-0.3 -0.978 55.4 176.7-159.3 143.6 86.7 35.9 0.4 36 46 A A E -AB 31 103A 0 67,-2.2 67,-2.7 -2,-0.3 2,-0.3 -0.984 8.9-160.7-148.4 154.7 83.1 34.9 0.9 37 47 A T E + B 0 102A 19 -7,-2.7 -8,-2.0 -2,-0.3 2,-0.3 -0.933 13.4 165.2-136.9 155.1 79.7 36.5 0.5 38 48 A A E -AB 28 101A 4 63,-1.6 63,-2.9 -2,-0.3 2,-0.3 -0.955 10.5-166.3-158.9 161.2 76.2 35.8 2.0 39 49 A S E -AB 27 100A 41 -12,-2.5 -12,-2.4 -2,-0.3 2,-0.3 -0.930 7.2-156.2-150.8 178.5 72.9 37.6 2.3 40 50 A V E - B 0 99A 3 59,-1.4 59,-2.1 -2,-0.3 2,-0.4 -0.972 22.9-122.8-160.5 133.9 69.5 37.5 4.0 41 51 A E E - B 0 98A 121 -16,-0.4 2,-0.3 -2,-0.3 57,-0.3 -0.723 36.6-118.7 -80.5 133.5 66.2 39.0 3.2 42 52 A V + 0 0 11 55,-3.2 55,-0.4 -2,-0.4 2,-0.3 -0.515 48.2 152.8 -75.5 131.4 65.0 41.2 6.0 43 53 A T > - 0 0 50 -2,-0.3 3,-1.6 -19,-0.1 4,-0.2 -0.855 63.5 -87.1-139.7 179.0 61.7 40.0 7.6 44 54 A D G > S+ 0 0 64 -2,-0.3 3,-1.8 1,-0.3 117,-0.4 0.767 122.9 69.5 -59.8 -29.9 60.4 40.5 11.1 45 55 A T G 3 S+ 0 0 37 1,-0.3 -1,-0.3 115,-0.2 119,-0.1 0.729 102.9 46.6 -58.0 -25.3 62.4 37.4 12.3 46 56 A L G < S+ 0 0 2 -3,-1.6 8,-2.6 -22,-0.1 -1,-0.3 0.446 103.9 82.2 -90.6 -6.2 65.5 39.5 11.7 47 57 A R B < -L 53 0B 36 -3,-1.8 114,-2.8 6,-0.3 115,-0.4 -0.594 69.5-130.3-105.2 163.1 64.2 42.7 13.4 48 58 A Q > - 0 0 33 4,-2.2 3,-1.9 -2,-0.2 -1,-0.1 -0.377 48.8 -86.8 -94.3-179.7 64.0 43.9 17.0 49 59 A R T 3 S+ 0 0 18 1,-0.3 106,-2.6 -2,-0.2 108,-0.0 0.713 123.9 64.4 -67.0 -17.0 60.8 45.4 18.4 50 60 A W T 3 S- 0 0 61 104,-0.2 -1,-0.3 103,-0.2 3,-0.1 0.401 117.7-106.7 -93.2 3.5 61.5 48.9 17.1 51 61 A G S < S+ 0 0 2 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.409 81.4 114.2 96.1 0.6 61.4 47.6 13.5 52 62 A L S S- 0 0 44 1,-0.1 -4,-2.2 -8,-0.0 -1,-0.3 -0.711 81.1 -82.7-102.8 153.2 65.1 47.7 12.6 53 63 A V B -L 47 0B 8 41,-3.1 -6,-0.3 -2,-0.3 41,-0.2 -0.364 59.2-107.2 -52.2 134.0 67.4 44.8 11.8 54 64 A H >> - 0 0 2 -8,-2.6 3,-1.3 1,-0.1 4,-1.2 -0.232 16.3-127.2 -67.4 143.0 68.5 43.4 15.2 55 65 A G H 3> S+ 0 0 10 1,-0.3 4,-1.8 2,-0.2 3,-0.3 0.910 111.9 58.4 -60.9 -32.8 72.2 44.2 16.2 56 66 A G H 3> S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.739 96.3 62.3 -66.2 -24.1 72.5 40.4 16.8 57 67 A A H <> S+ 0 0 5 -3,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.891 104.4 45.6 -72.6 -42.4 71.5 39.7 13.2 58 68 A Y H X S+ 0 0 9 -4,-1.2 4,-2.2 -3,-0.3 5,-0.3 0.935 114.3 50.2 -63.8 -43.7 74.5 41.5 11.7 59 69 A C H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.911 112.2 47.5 -58.3 -38.4 76.8 39.8 14.3 60 70 A A H X S+ 0 0 3 -4,-2.1 4,-2.7 137,-0.2 5,-0.3 0.887 110.4 50.0 -77.5 -34.7 75.4 36.4 13.4 61 71 A L H X S+ 0 0 2 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.957 114.5 45.0 -70.2 -48.0 75.6 36.8 9.7 62 72 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.2 5,-0.3 0.899 113.7 50.9 -50.5 -51.9 79.3 37.9 10.0 63 73 A D H X S+ 0 0 11 -4,-2.4 4,-2.6 -5,-0.3 5,-0.3 0.947 112.9 43.5 -57.5 -50.9 80.0 35.1 12.5 64 74 A M H X S+ 0 0 8 -4,-2.7 4,-3.1 2,-0.2 5,-0.3 0.941 115.5 49.2 -61.4 -44.8 78.6 32.3 10.3 65 75 A L H X S+ 0 0 0 -4,-2.7 4,-2.2 -5,-0.3 -2,-0.2 0.934 116.2 40.0 -68.0 -42.8 80.2 33.6 7.1 66 76 A A H X S+ 0 0 0 -4,-2.5 4,-1.3 -5,-0.2 -1,-0.2 0.901 118.2 48.8 -69.3 -45.7 83.7 34.1 8.6 67 77 A T H X S+ 0 0 16 -4,-2.6 4,-2.6 -5,-0.3 3,-0.3 0.954 114.7 42.9 -55.2 -52.6 83.5 30.9 10.6 68 78 A E H X S+ 0 0 7 -4,-3.1 4,-2.7 -5,-0.3 -2,-0.2 0.826 107.9 59.2 -67.1 -35.2 82.3 28.8 7.7 69 79 A A H < S+ 0 0 0 -4,-2.2 4,-0.5 -5,-0.3 -1,-0.2 0.815 111.5 43.8 -59.5 -31.8 84.8 30.4 5.2 70 80 A T H >X S+ 0 0 0 -4,-1.3 4,-3.0 -3,-0.3 3,-1.2 0.910 110.6 52.9 -75.5 -46.0 87.5 29.1 7.5 71 81 A V H 3X S+ 0 0 6 -4,-2.6 4,-2.1 1,-0.3 5,-0.3 0.909 100.1 64.6 -55.7 -40.6 85.8 25.7 8.0 72 82 A A H 3< S+ 0 0 36 -4,-2.7 -1,-0.3 1,-0.2 4,-0.2 0.856 114.7 30.1 -57.2 -30.4 85.7 25.4 4.2 73 83 A V H <4 S+ 0 0 27 -3,-1.2 -2,-0.2 -4,-0.5 -1,-0.2 0.881 125.7 38.7 -93.3 -44.9 89.6 25.4 4.2 74 84 A V H ><>S+ 0 0 5 -4,-3.0 5,-1.8 1,-0.2 3,-1.5 0.696 93.8 77.2 -87.8 -16.8 90.6 23.8 7.4 75 85 A H G ><5S+ 0 0 26 -4,-2.1 3,-2.3 -5,-0.3 -1,-0.2 0.931 94.9 50.8 -61.2 -45.9 88.1 20.9 8.0 76 86 A E G 3 5S+ 0 0 160 -5,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.505 104.1 61.4 -73.9 -5.0 89.7 18.6 5.5 77 87 A K G < 5S- 0 0 130 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.221 122.5-104.5-100.3 16.1 93.0 19.2 7.2 78 88 A G T < 5S+ 0 0 34 -3,-2.3 61,-3.3 1,-0.2 2,-0.3 0.629 80.8 124.5 77.0 12.4 91.7 17.8 10.5 79 89 A M E < -C 138 0A 44 -5,-1.8 2,-0.4 59,-0.3 -1,-0.2 -0.688 51.9-140.7 -99.8 150.2 91.2 21.2 12.3 80 90 A M E -C 137 0A 76 57,-4.2 57,-2.8 -2,-0.3 2,-0.4 -0.889 14.6-157.5-104.5 151.9 88.1 22.7 13.9 81 91 A A E +C 136 0A 13 -2,-0.4 2,-0.3 55,-0.2 55,-0.2 -0.994 18.9 162.8-127.7 128.9 87.4 26.5 13.4 82 92 A V E -C 135 0A 50 53,-2.2 53,-2.1 -2,-0.4 -2,-0.0 -0.985 43.0 -98.9-148.3 142.7 85.2 28.4 15.8 83 93 A G E +C 134 0A 7 -2,-0.3 51,-0.3 51,-0.2 3,-0.1 -0.361 33.0 176.5 -63.0 133.9 84.9 32.2 16.4 84 94 A Q E S+ 0 0 50 49,-3.3 147,-1.9 1,-0.4 2,-0.3 0.571 71.2 16.7-107.7 -20.0 86.8 33.5 19.4 85 95 A S E -CD 133 230A 23 48,-1.6 48,-2.8 145,-0.2 2,-0.4 -0.957 55.9-176.0-150.7 139.7 86.0 37.3 19.0 86 96 A N E -CD 132 229A 0 143,-2.7 143,-3.9 -2,-0.3 2,-0.6 -0.988 6.1-178.2-137.5 111.7 83.3 39.1 17.0 87 97 A H E -CD 131 228A 63 44,-1.8 44,-3.2 -2,-0.4 2,-0.4 -0.935 8.4-179.2-114.9 106.7 83.5 42.9 17.1 88 98 A T E -CD 130 227A 0 139,-3.2 139,-3.3 -2,-0.6 2,-0.4 -0.874 9.0-164.1-113.4 133.8 80.7 44.5 15.2 89 99 A S E -CD 129 226A 27 40,-3.0 40,-2.3 -2,-0.4 2,-0.5 -0.978 11.8-141.8-119.1 141.1 80.3 48.2 14.8 90 100 A F E +C 128 0A 31 135,-2.4 38,-0.2 -2,-0.4 37,-0.1 -0.859 29.1 159.8-114.7 115.8 77.0 49.8 13.7 91 101 A F + 0 0 125 36,-2.6 37,-0.2 -2,-0.5 -1,-0.1 0.826 69.7 7.4-103.5 -37.2 77.0 52.8 11.3 92 102 A R S S- 0 0 118 35,-1.9 -1,-0.4 33,-0.1 2,-0.1 -0.990 74.5-123.2-149.5 137.0 73.5 53.0 9.7 93 103 A P - 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