==== 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 3R3D . 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) . 12678.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 204 72.9 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 . 19 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 7.5 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 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 77 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -9.4 69.0 25.2 2.4 2 13 A G - 0 0 2 24,-0.1 25,-2.9 2,-0.1 0, 0.0 0.551 360.0-127.5 -97.1 -6.1 71.8 27.6 3.4 3 14 A N + 0 0 107 1,-0.2 3,-0.1 23,-0.2 23,-0.1 0.754 48.0 166.7 60.2 26.9 74.5 26.5 1.0 4 15 A L - 0 0 25 1,-0.1 -1,-0.2 67,-0.0 -2,-0.1 -0.408 50.6 -77.9 -67.0 152.2 76.9 26.1 3.9 5 16 A P - 0 0 17 0, 0.0 2,-1.4 0, 0.0 3,-0.2 -0.161 39.4-131.1 -59.9 135.8 80.1 24.2 2.9 6 17 A D + 0 0 136 1,-0.2 3,-0.1 -3,-0.1 -2,-0.0 -0.643 53.7 139.8 -89.2 95.6 79.6 20.5 2.6 7 18 A V + 0 0 39 -2,-1.4 2,-0.3 1,-0.1 -1,-0.2 0.512 59.8 42.0-116.8 -10.3 82.5 19.2 4.7 8 19 A A S S- 0 0 23 -3,-0.2 3,-0.1 1,-0.1 -1,-0.1 -0.929 71.8-127.0-136.4 161.9 80.8 16.3 6.5 9 20 A S S S+ 0 0 122 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.841 95.6 14.6 -77.9 -34.1 78.4 13.5 5.8 10 21 A H - 0 0 142 -3,-0.1 -1,-0.2 4,-0.0 3,-0.0 -0.973 66.8-151.5-134.5 156.3 76.1 14.4 8.7 11 22 A Y - 0 0 57 -2,-0.3 179,-0.2 -3,-0.1 3,-0.1 -0.938 24.7-123.6-123.8 149.6 75.6 17.4 11.0 12 23 A P S S+ 0 0 87 0, 0.0 2,-0.4 0, 0.0 178,-0.2 0.865 98.9 30.2 -56.5 -36.6 74.2 17.6 14.5 13 24 A V S S- 0 0 11 176,-2.5 5,-0.1 -3,-0.0 178,-0.1 -0.986 84.9-121.5-132.6 131.1 71.5 20.0 13.6 14 25 A A >> - 0 0 50 -2,-0.4 3,-1.5 1,-0.1 4,-1.0 -0.367 28.1-115.4 -71.2 149.4 69.6 20.4 10.3 15 26 A Y G >4 S+ 0 0 44 1,-0.3 3,-1.2 2,-0.2 6,-0.7 0.874 112.3 54.1 -50.4 -49.0 69.8 23.8 8.6 16 27 A E G 34 S+ 0 0 108 1,-0.3 -1,-0.3 5,-0.2 8,-0.0 0.742 110.4 48.2 -66.4 -21.6 66.1 24.6 8.8 17 28 A Q G <4 S+ 0 0 98 -3,-1.5 170,-0.3 4,-0.1 -1,-0.3 0.612 95.3 89.1 -91.4 -17.2 66.2 24.1 12.6 18 29 A T S S+ 0 0 7 168,-2.9 4,-2.1 165,-0.5 5,-0.3 0.946 123.2 52.4 -47.4 -49.9 69.4 29.9 14.2 20 31 A D H >>S+ 0 0 3 167,-0.4 5,-2.4 1,-0.2 4,-1.3 0.862 111.0 44.4 -62.4 -40.0 70.7 30.5 10.7 21 32 A G H 45S+ 0 0 15 -6,-0.7 -1,-0.2 3,-0.2 -2,-0.2 0.877 111.0 56.4 -72.9 -32.7 68.0 28.5 9.0 22 33 A T H <5S+ 0 0 46 -4,-2.7 -2,-0.2 -7,-0.3 -1,-0.2 0.913 115.3 34.2 -64.5 -40.5 65.3 30.1 11.2 23 34 A V H <5S- 0 0 10 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.664 117.0-115.3 -89.8 -17.2 66.2 33.7 10.2 24 35 A G T <5 + 0 0 24 -4,-1.3 16,-0.4 -5,-0.3 -3,-0.2 0.777 43.2 177.7 93.9 32.9 67.1 32.6 6.7 25 36 A F < - 0 0 1 -5,-2.4 2,-0.4 -6,-0.2 14,-0.2 -0.475 7.3-170.9 -67.8 136.1 70.9 33.1 6.2 26 37 A V E -A 38 0A 60 12,-2.4 12,-2.5 -2,-0.2 2,-0.4 -0.988 16.7-139.1-132.9 126.2 72.1 32.0 2.8 27 38 A I E +A 37 0A 2 -25,-2.9 10,-0.3 -2,-0.4 3,-0.1 -0.668 22.3 175.0 -79.4 129.4 75.7 31.7 1.6 28 39 A D E + 0 0 108 8,-1.9 2,-0.2 -2,-0.4 -1,-0.2 0.782 63.0 17.6 -94.6 -81.9 76.3 32.9 -2.0 29 40 A E E - 0 0 81 2,-0.0 7,-2.4 8,-0.0 -1,-0.3 -0.624 63.2-176.2 -93.8 151.1 80.1 32.8 -2.8 30 41 A M E +A 35 0A 55 -2,-0.2 5,-0.2 5,-0.2 -3,-0.0 -0.847 14.4 147.4-151.3 111.9 82.7 31.0 -0.8 31 42 A T - 0 0 63 3,-3.1 3,-0.4 -2,-0.3 41,-0.1 -0.838 58.9 -98.5-132.0 172.0 86.4 30.9 -1.3 32 43 A P S S+ 0 0 69 0, 0.0 3,-0.1 0, 0.0 40,-0.1 0.816 123.2 31.1 -61.6 -29.0 89.4 30.6 1.0 33 44 A E S S+ 0 0 123 1,-0.2 71,-2.8 70,-0.1 2,-0.3 0.486 127.4 23.6-104.9 -5.2 89.9 34.4 1.1 34 45 A R E + B 0 103A 74 -3,-0.4 -3,-3.1 69,-0.2 2,-0.3 -0.981 54.8 175.8-164.6 140.5 86.4 35.7 0.6 35 46 A A E -AB 30 102A 0 67,-2.1 67,-3.0 -2,-0.3 2,-0.3 -0.979 9.9-159.4-147.1 152.4 82.8 34.7 1.2 36 47 A T E + B 0 101A 19 -7,-2.4 -8,-1.9 -2,-0.3 2,-0.3 -0.941 12.9 167.5-132.4 156.2 79.4 36.4 0.8 37 48 A A E -AB 27 100A 4 63,-1.9 63,-3.3 -2,-0.3 2,-0.3 -0.971 9.0-167.8-156.9 162.4 75.9 35.7 2.3 38 49 A S E -AB 26 99A 40 -12,-2.5 -12,-2.4 -2,-0.3 2,-0.3 -0.948 5.6-158.8-149.1 173.6 72.6 37.5 2.5 39 50 A V E - B 0 98A 4 59,-1.6 59,-2.2 -2,-0.3 2,-0.4 -0.968 24.2-119.2-156.7 140.2 69.3 37.3 4.3 40 51 A E E - B 0 97A 122 -16,-0.4 2,-0.4 -2,-0.3 57,-0.3 -0.685 35.4-120.9 -78.3 130.4 65.9 38.7 3.6 41 52 A V + 0 0 11 55,-2.9 55,-0.4 -2,-0.4 2,-0.3 -0.576 47.5 153.1 -74.0 128.6 64.7 41.0 6.3 42 53 A T > - 0 0 53 -2,-0.4 3,-1.6 -19,-0.1 4,-0.2 -0.808 64.0 -86.8-139.4 178.7 61.4 39.8 7.9 43 54 A D G > S+ 0 0 64 -2,-0.3 3,-1.8 1,-0.3 117,-0.4 0.768 123.1 70.3 -61.3 -32.4 60.2 40.4 11.5 44 55 A T G 3 S+ 0 0 36 1,-0.3 -1,-0.3 115,-0.2 119,-0.1 0.728 103.2 43.8 -53.8 -27.0 62.1 37.3 12.7 45 56 A L G < S+ 0 0 1 -3,-1.6 8,-2.7 -22,-0.1 -1,-0.3 0.419 106.1 80.6 -92.9 -5.2 65.3 39.4 12.0 46 57 A R B < S-L 52 0B 37 -3,-1.8 114,-2.7 6,-0.3 115,-0.5 -0.585 70.4-131.4-105.4 166.5 64.0 42.6 13.6 47 58 A Q > - 0 0 41 4,-2.3 3,-2.0 112,-0.2 -2,-0.1 -0.453 45.3 -86.1-102.4-176.5 63.7 43.8 17.2 48 59 A R T 3 S+ 0 0 21 1,-0.3 106,-2.5 -2,-0.2 108,-0.0 0.707 124.4 63.0 -70.5 -18.0 60.5 45.3 18.6 49 60 A W T 3 S- 0 0 60 104,-0.2 -1,-0.3 103,-0.2 3,-0.1 0.415 118.6-107.9 -88.7 0.7 61.4 48.8 17.4 50 61 A G S < S+ 0 0 2 -3,-2.0 2,-0.2 1,-0.3 -2,-0.1 0.418 80.4 118.7 91.9 2.0 61.2 47.5 13.9 51 62 A L S S- 0 0 44 1,-0.1 -4,-2.3 41,-0.0 -1,-0.3 -0.654 78.5 -88.1 -94.0 151.7 65.0 47.6 13.0 52 63 A V B -L 46 0B 7 41,-3.1 -6,-0.3 -6,-0.2 41,-0.2 -0.445 57.1-106.9 -51.7 134.5 67.2 44.7 12.1 53 64 A H >> - 0 0 3 -8,-2.7 3,-1.2 1,-0.1 4,-1.2 -0.330 15.1-131.0 -69.3 137.2 68.4 43.3 15.5 54 65 A G H 3> S+ 0 0 10 1,-0.3 4,-2.2 2,-0.2 3,-0.3 0.897 110.6 60.7 -55.3 -36.3 72.1 44.1 16.2 55 66 A G H 3> S+ 0 0 1 1,-0.2 4,-2.2 145,-0.2 -1,-0.3 0.756 96.2 59.3 -58.5 -30.0 72.4 40.4 17.0 56 67 A A H <> S+ 0 0 5 -3,-1.2 4,-2.2 -11,-0.2 -1,-0.2 0.903 106.0 45.7 -70.5 -43.5 71.3 39.5 13.5 57 68 A Y H X S+ 0 0 8 -4,-1.2 4,-2.3 -3,-0.3 5,-0.2 0.939 114.1 50.9 -60.6 -46.6 74.3 41.3 11.9 58 69 A C H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.907 112.0 46.5 -55.1 -42.3 76.5 39.7 14.6 59 70 A A H X S+ 0 0 3 -4,-2.2 4,-2.8 137,-0.2 5,-0.3 0.885 110.7 51.1 -73.9 -35.3 75.2 36.2 13.8 60 71 A L H X S+ 0 0 1 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.959 113.9 44.8 -67.9 -46.5 75.5 36.6 10.0 61 72 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.3 0.901 113.7 51.4 -55.2 -47.2 79.1 37.7 10.4 62 73 A E H X S+ 0 0 10 -4,-2.4 4,-2.4 -5,-0.2 5,-0.3 0.929 113.3 42.1 -62.7 -49.6 79.8 34.9 12.8 63 74 A M H X S+ 0 0 8 -4,-2.8 4,-3.1 2,-0.2 5,-0.3 0.942 115.9 49.0 -64.2 -44.3 78.4 32.1 10.7 64 75 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.3 -2,-0.2 0.940 115.5 42.5 -64.7 -45.9 79.9 33.4 7.4 65 76 A A H X S+ 0 0 0 -4,-2.5 4,-1.3 -5,-0.2 -1,-0.2 0.902 117.9 45.8 -69.6 -44.1 83.5 33.9 8.9 66 77 A S H X S+ 0 0 16 -4,-2.4 4,-2.9 -5,-0.3 -2,-0.2 0.949 116.0 44.6 -60.6 -51.1 83.4 30.6 10.8 67 78 A E H X S+ 0 0 8 -4,-3.1 4,-2.8 -5,-0.3 -2,-0.2 0.854 108.4 57.2 -65.4 -34.9 82.0 28.6 7.9 68 79 A A H X S+ 0 0 0 -4,-2.4 4,-0.6 -5,-0.3 -1,-0.2 0.863 112.2 43.3 -60.6 -35.2 84.4 30.2 5.5 69 80 A T H >X S+ 0 0 0 -4,-1.3 4,-2.9 -5,-0.2 3,-1.2 0.913 111.1 54.1 -73.4 -46.8 87.2 28.9 7.7 70 81 A V H 3X S+ 0 0 7 -4,-2.9 4,-2.3 1,-0.3 5,-0.3 0.901 98.9 64.0 -51.1 -45.5 85.6 25.5 8.1 71 82 A A H 3< S+ 0 0 34 -4,-2.8 -1,-0.3 1,-0.2 4,-0.2 0.840 115.3 29.8 -52.1 -33.5 85.4 25.2 4.4 72 83 A V H << S+ 0 0 29 -3,-1.2 -2,-0.2 -4,-0.6 -1,-0.2 0.861 125.8 39.8 -94.1 -44.1 89.3 25.2 4.3 73 84 A V H ><>S+ 0 0 5 -4,-2.9 5,-2.1 1,-0.2 3,-0.9 0.683 93.0 76.5 -87.9 -17.7 90.3 23.6 7.6 74 85 A H G ><5S+ 0 0 27 -4,-2.3 3,-1.8 1,-0.3 -1,-0.2 0.917 96.9 49.4 -62.4 -43.0 87.8 20.8 8.3 75 86 A E G 3 5S+ 0 0 162 -5,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.602 103.4 62.7 -74.4 -12.3 89.5 18.4 5.8 76 87 A K G < 5S- 0 0 129 -3,-0.9 -1,-0.3 -4,-0.2 -2,-0.2 0.234 125.4-103.9 -89.3 12.2 92.8 19.3 7.5 77 88 A G T < 5S+ 0 0 32 -3,-1.8 61,-2.4 1,-0.2 2,-0.2 0.660 81.2 127.3 78.9 14.4 91.4 17.7 10.7 78 89 A M E < -C 137 0A 46 -5,-2.1 2,-0.3 59,-0.3 -1,-0.2 -0.628 50.5-143.5-106.9 160.6 90.7 21.1 12.3 79 90 A M E -C 136 0A 72 57,-3.1 57,-1.9 -2,-0.2 2,-0.4 -0.871 13.7-156.6-111.7 154.6 87.6 22.7 14.0 80 91 A A E +C 135 0A 11 -2,-0.3 2,-0.3 55,-0.2 55,-0.2 -0.990 18.4 166.8-135.4 121.7 87.0 26.5 13.6 81 92 A V E -C 134 0A 42 53,-2.2 53,-2.6 -2,-0.4 2,-0.1 -0.967 42.3 -96.0-134.0 153.0 84.9 28.4 16.1 82 93 A G E +C 133 0A 10 -2,-0.3 51,-0.2 51,-0.2 3,-0.1 -0.448 37.0 172.7 -66.6 134.4 84.3 32.1 16.8 83 94 A Q E S+ 0 0 75 49,-3.1 147,-2.0 1,-0.4 2,-0.3 0.640 70.2 11.6-110.0 -26.6 86.6 33.4 19.5 84 95 A S E -CD 132 229A 24 48,-1.7 48,-2.6 145,-0.2 2,-0.4 -0.970 57.1-175.0-151.7 134.4 85.8 37.2 19.2 85 96 A N E +CD 131 228A 0 143,-3.3 143,-3.3 -2,-0.3 2,-0.6 -0.981 4.4 179.8-134.2 116.3 83.1 39.1 17.3 86 97 A H E +CD 130 227A 63 44,-1.9 44,-3.2 -2,-0.4 2,-0.4 -0.915 8.5 177.5-119.1 105.5 83.2 42.9 17.3 87 98 A T E -CD 129 226A 0 139,-2.6 139,-3.2 -2,-0.6 2,-0.4 -0.885 10.0-163.7-111.7 135.3 80.4 44.4 15.3 88 99 A S E -CD 128 225A 27 40,-2.5 40,-2.0 -2,-0.4 2,-0.5 -0.961 13.0-138.2-120.4 143.5 79.9 48.1 15.1 89 100 A F E +C 127 0A 26 135,-2.7 38,-0.2 -2,-0.4 37,-0.1 -0.868 29.2 162.1-113.0 117.5 76.6 49.7 13.9 90 101 A F + 0 0 121 36,-2.6 37,-0.2 -2,-0.5 -1,-0.1 0.834 69.1 8.6-104.5 -37.5 76.6 52.6 11.5 91 102 A R S S- 0 0 122 35,-1.7 -1,-0.4 33,-0.1 2,-0.0 -0.992 75.6-117.1-147.0 137.2 73.1 52.8 10.0 92 103 A P - 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