==== 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/HYDROLASE INHIBITOR 12-AUG-11 3TEA . 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) . 12897.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 201 71.8 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 37.5 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 . 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 . 15 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 15.0 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 12 A G 0 0 87 0, 0.0 13,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -44.5 69.4 25.0 2.8 2 13 A G - 0 0 2 24,-0.1 25,-2.9 2,-0.0 19,-0.0 0.402 360.0-120.0-101.0 1.5 72.0 27.6 3.6 3 14 A N + 0 0 99 1,-0.2 3,-0.1 23,-0.2 23,-0.1 0.779 46.9 172.7 63.6 29.7 74.8 26.3 1.5 4 15 A L - 0 0 25 1,-0.1 -1,-0.2 2,-0.0 11,-0.0 -0.366 49.9 -78.4 -64.1 151.3 77.2 25.9 4.4 5 16 A P - 0 0 17 0, 0.0 2,-1.4 0, 0.0 3,-0.2 -0.206 41.9-132.2 -59.7 131.9 80.4 24.1 3.4 6 17 A D + 0 0 134 1,-0.2 3,-0.0 -3,-0.1 -2,-0.0 -0.635 53.7 138.9 -85.6 92.5 79.8 20.4 3.2 7 18 A V + 0 0 42 -2,-1.4 2,-0.3 3,-0.0 -1,-0.2 0.459 57.2 49.4-114.2 -6.7 82.8 19.0 5.1 8 19 A A S S- 0 0 27 -3,-0.2 3,-0.1 1,-0.1 66,-0.0 -0.923 72.8-127.2-136.1 160.3 81.2 16.2 7.1 9 20 A S S S+ 0 0 119 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.811 95.2 9.5 -80.3 -30.2 78.9 13.2 6.4 10 21 A H - 0 0 145 -3,-0.0 -1,-0.2 3,-0.0 3,-0.0 -0.988 66.3-147.8-145.4 160.2 76.4 14.3 9.1 11 22 A Y - 0 0 60 -2,-0.3 179,-0.2 -3,-0.1 3,-0.1 -0.929 23.6-124.7-128.8 144.9 75.8 17.3 11.4 12 23 A P S S+ 0 0 90 0, 0.0 2,-0.4 0, 0.0 178,-0.2 0.849 98.2 27.7 -58.8 -31.0 74.4 17.5 14.9 13 24 A V S S- 0 0 12 176,-2.0 178,-0.1 -3,-0.0 5,-0.1 -0.988 83.2-123.5-137.2 127.9 71.6 19.9 13.9 14 25 A A >> - 0 0 58 -2,-0.4 3,-1.6 -3,-0.1 4,-0.8 -0.324 28.8-111.2 -71.8 153.2 69.9 20.4 10.5 15 26 A Y G >4 S+ 0 0 42 1,-0.3 3,-1.8 2,-0.2 6,-0.7 0.890 113.7 54.3 -49.9 -54.2 69.9 23.8 8.8 16 27 A E G 34 S+ 0 0 121 1,-0.3 -1,-0.3 5,-0.2 8,-0.0 0.729 110.9 47.3 -55.8 -28.1 66.2 24.5 9.1 17 28 A Q G <4 S+ 0 0 98 -3,-1.6 170,-0.3 4,-0.1 -1,-0.3 0.560 95.5 92.1 -91.6 -16.2 66.4 24.0 12.9 18 29 A T S S+ 0 0 8 168,-2.8 4,-2.2 165,-0.4 5,-0.3 0.930 123.6 52.5 -44.7 -48.7 69.5 29.8 14.5 20 31 A D H >>S+ 0 0 1 167,-0.4 5,-2.3 1,-0.2 4,-1.1 0.842 111.2 43.9 -62.6 -40.6 70.9 30.3 10.9 21 32 A G H 45S+ 0 0 13 -6,-0.7 -1,-0.2 3,-0.2 -2,-0.2 0.860 111.8 55.8 -70.2 -38.0 68.1 28.4 9.3 22 33 A T H <5S+ 0 0 45 -4,-2.6 -2,-0.2 -7,-0.3 -1,-0.2 0.929 116.1 33.3 -62.7 -39.8 65.5 30.0 11.4 23 34 A V H <5S- 0 0 9 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.660 116.1-113.7 -94.1 -16.6 66.5 33.6 10.5 24 35 A G T <5 + 0 0 24 -4,-1.1 16,-0.4 -5,-0.3 2,-0.2 0.773 43.9 176.8 96.7 29.1 67.4 32.6 7.0 25 36 A F < - 0 0 2 -5,-2.3 2,-0.4 -6,-0.2 14,-0.2 -0.475 7.1-172.6 -63.9 130.4 71.1 33.0 6.5 26 37 A V E -A 38 0A 61 12,-3.0 12,-2.6 -2,-0.2 2,-0.3 -0.973 16.6-142.1-130.1 125.8 72.4 31.9 3.0 27 38 A I E +A 37 0A 4 -25,-2.9 10,-0.3 -2,-0.4 3,-0.1 -0.623 21.1 174.9 -80.5 130.6 76.0 31.6 1.9 28 39 A D E + 0 0 108 8,-2.2 2,-0.2 1,-0.4 -1,-0.2 0.751 62.1 20.2 -94.9 -83.4 76.6 32.7 -1.8 29 40 A E E - 0 0 86 2,-0.0 7,-2.5 8,-0.0 -1,-0.4 -0.605 63.1-178.2 -90.7 149.1 80.3 32.6 -2.6 30 41 A M E +A 35 0A 55 5,-0.2 5,-0.2 -2,-0.2 -3,-0.0 -0.751 14.1 144.9-154.0 111.6 83.0 30.8 -0.7 31 42 A T - 0 0 63 3,-3.2 3,-0.4 -2,-0.2 41,-0.1 -0.771 61.1 -95.6-130.8 170.2 86.8 30.7 -1.1 32 43 A P S S+ 0 0 68 0, 0.0 3,-0.1 0, 0.0 40,-0.1 0.807 124.0 33.9 -61.2 -26.0 89.7 30.4 1.3 33 44 A E S S+ 0 0 123 1,-0.2 71,-3.0 70,-0.1 2,-0.3 0.565 125.7 22.1-103.7 -7.6 90.2 34.2 1.2 34 45 A R E + B 0 103A 80 -3,-0.4 -3,-3.2 69,-0.2 2,-0.3 -0.992 54.0 178.8-162.2 144.2 86.6 35.6 0.8 35 46 A A E -AB 30 102A 0 67,-2.0 67,-2.5 -2,-0.3 2,-0.3 -0.976 8.4-163.2-148.8 151.5 83.0 34.5 1.5 36 47 A T E + B 0 101A 18 -7,-2.5 -8,-2.2 -2,-0.3 2,-0.3 -0.957 12.8 165.3-139.8 155.4 79.7 36.2 1.0 37 48 A A E -AB 27 100A 5 63,-1.8 63,-3.0 -2,-0.3 2,-0.3 -0.964 10.7-163.8-159.3 164.5 76.2 35.5 2.3 38 49 A S E -AB 26 99A 41 -12,-2.6 -12,-3.0 -2,-0.3 2,-0.3 -0.942 5.9-159.5-148.7 176.8 72.9 37.2 2.7 39 50 A V E - B 0 98A 4 59,-1.6 59,-2.1 -2,-0.3 2,-0.4 -0.964 24.9-119.8-159.6 141.4 69.5 37.1 4.4 40 51 A E E - B 0 97A 125 -16,-0.4 2,-0.3 -2,-0.3 57,-0.3 -0.664 35.1-122.7 -83.0 130.6 66.1 38.6 3.8 41 52 A V + 0 0 11 55,-3.0 55,-0.4 -2,-0.4 2,-0.3 -0.597 46.3 152.4 -76.3 135.4 65.0 40.9 6.6 42 53 A T > - 0 0 58 -2,-0.3 3,-2.0 -19,-0.1 4,-0.3 -0.834 64.6 -83.5-146.2 174.2 61.6 39.8 8.2 43 54 A D G > S+ 0 0 65 -2,-0.3 3,-1.7 1,-0.3 117,-0.3 0.752 124.4 68.8 -52.2 -35.0 60.4 40.4 11.7 44 55 A T G 3 S+ 0 0 37 1,-0.3 -1,-0.3 115,-0.2 119,-0.1 0.735 102.9 46.7 -57.7 -22.8 62.4 37.3 12.9 45 56 A L G < S+ 0 0 1 -3,-2.0 8,-3.0 -22,-0.1 -1,-0.3 0.479 104.5 78.7 -91.9 -6.7 65.5 39.4 12.2 46 57 A R B < -L 52 0B 36 -3,-1.7 114,-2.7 -4,-0.3 115,-0.4 -0.571 69.9-131.6-107.8 164.0 64.3 42.6 13.9 47 58 A E > - 0 0 34 4,-2.2 3,-2.0 112,-0.2 -1,-0.1 -0.415 49.0 -82.6 -97.9-176.3 64.0 43.8 17.5 48 59 A R T 3 S+ 0 0 18 1,-0.3 106,-2.1 -2,-0.2 108,-0.0 0.713 125.4 63.7 -64.5 -15.3 60.9 45.4 18.9 49 60 A W T 3 S- 0 0 68 104,-0.2 -1,-0.3 103,-0.2 3,-0.1 0.387 117.2-108.1 -90.4 -0.5 61.7 48.8 17.5 50 61 A G S < S+ 0 0 2 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.460 81.1 116.4 92.9 4.6 61.4 47.5 13.9 51 62 A L S S- 0 0 40 1,-0.1 -4,-2.2 -4,-0.0 -1,-0.3 -0.753 79.5 -85.2-104.3 151.8 65.2 47.5 13.0 52 63 A V B -L 46 0B 8 41,-3.3 -6,-0.3 -2,-0.3 41,-0.2 -0.360 57.6-106.2 -54.2 138.4 67.4 44.6 12.2 53 64 A H >> - 0 0 4 -8,-3.0 3,-1.3 1,-0.1 4,-1.0 -0.350 14.6-130.2 -71.5 139.4 68.7 43.2 15.6 54 65 A G H >> S+ 0 0 17 1,-0.3 4,-1.9 2,-0.2 3,-0.7 0.911 110.6 60.8 -56.5 -36.0 72.4 44.0 16.4 55 66 A G H 3> S+ 0 0 1 1,-0.2 4,-1.8 145,-0.2 -1,-0.3 0.754 95.4 60.9 -60.5 -27.3 72.6 40.3 17.2 56 67 A A H <> S+ 0 0 6 -3,-1.3 4,-1.8 -11,-0.2 -1,-0.2 0.853 103.4 48.0 -70.8 -38.2 71.7 39.4 13.6 57 68 A Y H X S+ 0 0 21 -4,-2.3 4,-2.4 -5,-0.3 3,-0.5 0.954 115.3 46.4 -63.8 -49.1 83.9 30.6 11.1 67 78 A E H 3X S+ 0 0 7 -4,-3.1 4,-2.5 -5,-0.3 -2,-0.2 0.827 107.2 58.0 -65.3 -30.8 82.5 28.4 8.4 68 79 A A H 3< S+ 0 0 0 -4,-2.1 4,-0.3 -5,-0.3 -1,-0.2 0.848 110.9 44.1 -66.7 -30.0 84.8 30.0 5.8 69 80 A T H XX S+ 0 0 0 -4,-1.2 4,-2.7 -3,-0.5 3,-1.5 0.894 110.0 54.5 -76.1 -43.8 87.7 28.8 8.0 70 81 A V H 3X S+ 0 0 6 -4,-2.4 4,-2.1 1,-0.3 5,-0.4 0.897 99.5 63.9 -54.8 -42.9 86.0 25.3 8.5 71 82 A A H 3< S+ 0 0 38 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.740 114.2 31.1 -57.2 -24.5 85.9 25.0 4.8 72 83 A V H <4 S+ 0 0 31 -3,-1.5 -2,-0.2 -4,-0.3 -1,-0.2 0.848 125.0 38.1 -99.9 -45.7 89.7 25.0 4.6 73 84 A V H ><>S+ 0 0 6 -4,-2.7 5,-1.9 1,-0.2 3,-1.5 0.728 95.2 75.4 -85.4 -21.5 90.9 23.4 7.9 74 85 A H G ><5S+ 0 0 34 -4,-2.1 3,-2.3 1,-0.3 -1,-0.2 0.945 95.6 51.7 -61.5 -48.1 88.4 20.6 8.6 75 86 A E G 3 5S+ 0 0 167 -5,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.614 104.1 61.2 -66.5 -10.6 89.8 18.3 5.9 76 87 A K G < 5S- 0 0 134 -3,-1.5 -1,-0.3 -4,-0.1 -2,-0.2 0.206 125.1-101.1 -93.9 17.9 93.2 19.0 7.5 77 88 A G T < 5S+ 0 0 36 -3,-2.3 61,-2.9 1,-0.2 2,-0.3 0.579 83.1 126.4 75.4 10.9 92.0 17.4 10.8 78 89 A M E < -C 137 0A 49 -5,-1.9 2,-0.3 59,-0.3 -1,-0.2 -0.667 51.6-142.8 -99.9 149.9 91.4 20.8 12.5 79 90 A M E -C 136 0A 72 57,-3.8 57,-2.2 -2,-0.3 2,-0.4 -0.859 16.4-158.2 -99.5 152.1 88.4 22.3 14.3 80 91 A A E +C 135 0A 13 -2,-0.3 2,-0.3 55,-0.2 55,-0.2 -0.999 16.7 166.3-132.2 129.0 87.6 26.0 13.8 81 92 A V E -C 134 0A 65 53,-2.3 53,-2.6 -2,-0.4 -2,-0.0 -0.994 41.5-103.3-145.5 139.3 85.5 28.1 16.1 82 93 A G E +C 133 0A 10 -2,-0.3 51,-0.3 51,-0.3 3,-0.1 -0.313 34.0 178.6 -61.8 138.9 85.0 31.9 16.6 83 94 A Q E + 0 0 76 49,-3.4 147,-3.0 1,-0.4 2,-0.3 0.648 63.9 6.1-114.7 -29.8 86.9 33.1 19.6 84 95 A S E -CD 132 229A 30 48,-1.8 48,-2.4 145,-0.2 -1,-0.4 -0.996 56.5-167.5-153.8 157.5 86.1 36.8 19.5 85 96 A N E -CD 131 228A 1 143,-2.6 143,-3.1 -2,-0.3 2,-0.4 -0.996 1.6-170.2-144.5 137.1 83.9 39.2 17.6 86 97 A H E -CD 130 227A 76 44,-1.9 44,-2.9 -2,-0.4 2,-0.4 -0.946 13.6-175.1-136.0 119.2 83.9 43.0 17.5 87 98 A T E -CD 129 226A 0 139,-2.6 139,-2.0 -2,-0.4 2,-0.4 -0.918 11.7-164.3-119.1 133.6 81.0 44.7 15.8 88 99 A S E -CD 128 225A 29 40,-2.9 40,-1.9 -2,-0.4 2,-0.7 -0.976 11.8-148.4-116.2 136.5 80.3 48.4 15.0 89 100 A F E +C 127 0A 32 135,-3.3 38,-0.2 -2,-0.4 37,-0.0 -0.851 24.3 165.1-107.5 108.7 76.9 49.6 14.1 90 101 A F - 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E 0 113A 115 7,-1.4 7,-2.8 2,-0.0 2,-0.4 -0.984 52.8-170.2-145.7 140.7 95.4 37.0 8.5 107 118 A A E + E 0 112A 42 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.816 20.3 171.2-130.0 89.3 95.7 33.2 8.6 108 119 A G - 0 0 20 3,-2.7 -2,-0.0 -2,-0.4 5,-0.0 -0.370 47.9-103.0 -89.8-179.4 98.0 32.1 11.4 109 120 A S S S+ 0 0 108 1,-0.2 3,-0.1 -2,-0.1 -1,-0.1 0.872 119.7 21.2 -73.1 -36.5 98.5 28.6 12.5 110 121 A T S S+ 0 0 75 1,-0.2 25,-2.3 24,-0.1 2,-0.3 0.556 129.1 34.2-104.5 -14.0 96.3 29.0 15.6 111 122 A T E - F 0 134A 40 23,-0.2 -3,-2.7 -31,-0.0 2,-0.3 -0.987 55.8-165.3-146.8 129.3 94.1 32.0 14.7 112 123 A W E -EF 107 133A 22 21,-2.6 21,-3.3 -2,-0.3 2,-0.4 -0.875 13.3-151.9-109.8 157.7 92.5 33.4 11.5 113 124 A F E -EF 106 132A 62 -7,-2.8 -8,-3.1 -2,-0.3 -7,-1.4 -0.993 12.5-178.5-133.3 129.2 91.1 36.9 11.2 114 125 A W E -EF 104 131A 0 17,-2.6 17,-2.8 -2,-0.4 2,-0.6 -0.960 18.7-146.4-128.4 142.9 88.3 38.0 8.9 115 126 A D E -EF 103 130A 69 -12,-2.4 -12,-2.6 -2,-0.4 2,-0.5 -0.953 19.8-161.1-104.1 125.0 86.7 41.5 8.4 116 127 A V E -EF 102 129A 1 13,-2.7 13,-3.2 -2,-0.6 2,-0.4 -0.937 4.0-161.1-112.2 122.6 83.0 41.2 7.6 117 128 A S E -EF 101 128A 29 -16,-2.8 -16,-2.4 -2,-0.5 2,-0.5 -0.847 4.4-158.7 -98.2 136.7 81.1 44.1 6.0 118 129 A L E -EF 100 127A 0 9,-2.8 8,-2.6 -2,-0.4 9,-1.9 -0.966 16.9-179.7-123.4 110.6 77.3 44.2 6.3 119 130 A R E -EF 99 125A 94 -20,-2.9 -20,-2.5 -2,-0.5 6,-0.2 -0.815 20.5-132.3-114.3 154.4 75.5 46.3 3.6 120 131 A D > - 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