==== 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 3R3B . 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) . 12587.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 206 73.3 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 . 106 37.7 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 . 16 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 9.3 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 0 2 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 86 0, 0.0 3,-1.9 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 166.9 73.7 22.2 1.4 2 12 A G G > + 0 0 32 1,-0.3 3,-1.8 2,-0.2 20,-0.0 -0.553 360.0 4.5 -69.0 137.7 71.0 24.0 3.4 3 13 A G G 3 S- 0 0 12 1,-0.3 25,-3.2 -2,-0.2 -1,-0.3 0.501 123.1 -85.6 61.1 10.3 71.6 27.8 3.2 4 14 A N G < S+ 0 0 85 -3,-1.9 -1,-0.3 23,-0.2 -2,-0.2 0.744 77.5 166.7 62.9 23.9 74.3 26.8 0.8 5 15 A L < - 0 0 5 -3,-1.8 -1,-0.2 1,-0.2 26,-0.0 -0.293 50.9 -78.0 -64.2 157.8 76.8 26.3 3.7 6 16 A P - 0 0 16 0, 0.0 2,-1.3 0, 0.0 3,-0.2 -0.280 40.9-134.1 -62.2 134.4 80.0 24.5 2.8 7 17 A D + 0 0 125 1,-0.2 3,-0.0 -3,-0.1 -2,-0.0 -0.661 50.6 142.7 -94.8 99.3 79.4 20.8 2.6 8 18 A V + 0 0 40 -2,-1.3 2,-0.3 1,-0.0 -1,-0.2 0.495 61.6 37.1-112.9 -9.3 82.3 19.5 4.5 9 19 A A S S- 0 0 33 -3,-0.2 3,-0.1 1,-0.1 -1,-0.0 -0.939 71.9-125.5-142.6 160.8 80.6 16.5 6.2 10 20 A S S S+ 0 0 122 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.816 96.4 18.4 -78.7 -31.7 78.0 13.9 5.5 11 21 A H - 0 0 143 -3,-0.0 -1,-0.2 4,-0.0 3,-0.0 -0.965 65.7-155.3-134.1 157.3 75.9 14.8 8.5 12 22 A Y - 0 0 49 -2,-0.3 179,-0.2 1,-0.1 3,-0.1 -0.964 28.4-120.6-128.1 149.4 75.5 17.7 10.9 13 23 A P S S+ 0 0 85 0, 0.0 2,-0.5 0, 0.0 178,-0.2 0.867 101.5 34.1 -53.6 -39.9 74.3 17.8 14.5 14 24 A V S S- 0 0 7 176,-2.7 5,-0.1 -3,-0.0 178,-0.1 -0.968 84.8-123.1-127.1 127.2 71.5 20.3 13.5 15 25 A A >> - 0 0 58 -2,-0.5 3,-1.6 1,-0.1 4,-1.1 -0.349 29.1-117.4 -59.0 143.2 69.6 20.5 10.2 16 26 A Y G >4 S+ 0 0 40 1,-0.3 3,-1.0 2,-0.2 6,-0.8 0.874 111.6 55.2 -50.3 -48.9 69.8 23.9 8.5 17 27 A E G 34 S+ 0 0 122 1,-0.3 -1,-0.3 5,-0.2 8,-0.1 0.795 110.0 47.2 -62.1 -24.2 66.1 24.7 8.8 18 28 A Q G <4 S+ 0 0 100 -3,-1.6 170,-0.3 4,-0.1 -1,-0.3 0.647 96.2 89.7 -92.1 -16.6 66.2 24.2 12.5 19 29 A T S S+ 0 0 6 168,-2.8 4,-2.2 165,-0.5 5,-0.3 0.930 122.6 54.6 -56.3 -44.9 69.2 30.0 14.0 21 31 A D H >>S+ 0 0 3 167,-0.4 5,-2.6 1,-0.2 4,-1.5 0.918 110.9 43.3 -58.3 -48.9 70.6 30.6 10.5 22 32 A G H 45S+ 0 0 6 -6,-0.8 -1,-0.2 3,-0.2 -2,-0.2 0.882 110.9 57.0 -59.7 -40.3 67.8 28.6 8.8 23 33 A T H <5S+ 0 0 46 -4,-2.6 -2,-0.2 -7,-0.3 -1,-0.2 0.915 115.0 34.9 -63.6 -41.1 65.2 30.3 11.1 24 34 A V H <5S- 0 0 9 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.674 115.8-112.4 -92.9 -13.5 66.1 33.8 10.1 25 35 A G T <5 + 0 0 28 -4,-1.5 16,-0.4 -5,-0.3 -3,-0.2 0.748 47.3 172.3 98.0 27.6 66.9 32.9 6.5 26 36 A F < - 0 0 2 -5,-2.6 2,-0.4 -6,-0.2 -1,-0.2 -0.483 8.3-175.5 -70.4 142.5 70.7 33.4 6.1 27 37 A V E -A 39 0A 63 12,-2.1 12,-2.4 -2,-0.2 2,-0.4 -0.995 20.3-135.5-141.2 131.6 72.0 32.1 2.8 28 38 A I E +A 38 0A 2 -25,-3.2 10,-0.3 -2,-0.4 3,-0.1 -0.688 22.0 176.1 -84.5 134.5 75.6 32.0 1.5 29 39 A D E + 0 0 112 8,-2.3 2,-0.2 -2,-0.4 -1,-0.2 0.749 64.0 17.2 -97.4 -83.5 76.2 33.1 -2.0 30 40 A E E - 0 0 82 2,-0.0 7,-2.5 8,-0.0 -1,-0.4 -0.619 61.9-176.8 -94.6 152.2 79.9 33.0 -2.9 31 41 A M E +A 36 0A 55 5,-0.3 5,-0.2 -2,-0.2 -3,-0.0 -0.885 15.0 147.7-151.9 112.5 82.5 31.1 -0.9 32 42 A T E > -A 35 0A 62 3,-2.5 3,-0.8 -2,-0.3 41,-0.1 -0.894 60.3 -95.9-136.9 163.6 86.3 31.1 -1.6 33 43 A P T 3 S+ 0 0 73 0, 0.0 40,-0.1 0, 0.0 3,-0.1 0.804 122.7 28.7 -55.3 -26.6 89.3 30.8 0.8 34 44 A E T 3 S+ 0 0 120 1,-0.2 71,-2.7 70,-0.1 2,-0.3 0.434 126.7 26.8-113.2 -1.7 89.7 34.6 1.0 35 45 A R E < +AB 32 104A 74 -3,-0.8 -3,-2.5 69,-0.2 2,-0.3 -0.969 55.2 172.5-160.6 142.1 86.2 36.0 0.5 36 46 A A E -AB 31 103A 0 67,-1.7 67,-3.1 -2,-0.3 2,-0.3 -0.979 11.6-157.7-149.6 152.6 82.6 34.9 1.0 37 47 A T E + B 0 102A 17 -7,-2.5 -8,-2.3 -2,-0.3 2,-0.3 -0.950 13.5 167.7-131.6 158.8 79.2 36.6 0.7 38 48 A A E -AB 28 101A 4 63,-2.0 63,-3.2 -2,-0.3 2,-0.3 -0.960 9.0-168.2-157.8 166.5 75.8 35.8 2.2 39 49 A S E -AB 27 100A 39 -12,-2.4 -12,-2.1 -2,-0.3 2,-0.3 -0.949 6.1-156.6-155.6 168.7 72.5 37.7 2.5 40 50 A V E - B 0 99A 3 59,-1.6 59,-2.2 -2,-0.3 2,-0.4 -0.979 23.7-119.5-153.3 140.8 69.2 37.5 4.2 41 51 A E E - B 0 98A 123 -16,-0.4 2,-0.4 -2,-0.3 57,-0.3 -0.666 36.1-120.3 -78.9 133.5 65.8 38.9 3.5 42 52 A V + 0 0 10 55,-3.4 55,-0.4 -2,-0.4 2,-0.3 -0.585 47.8 153.9 -76.3 128.6 64.7 41.2 6.3 43 53 A T > - 0 0 54 -2,-0.4 3,-1.9 -19,-0.1 4,-0.3 -0.828 64.2 -86.4-137.1-179.3 61.4 39.9 7.9 44 54 A D G > S+ 0 0 65 1,-0.3 3,-2.0 -2,-0.3 117,-0.5 0.801 124.6 68.4 -59.7 -33.9 60.1 40.5 11.4 45 55 A T G 3 S+ 0 0 35 1,-0.3 -1,-0.3 115,-0.2 119,-0.1 0.700 102.1 46.2 -56.7 -24.1 62.2 37.5 12.6 46 56 A L G < S+ 0 0 2 -3,-1.9 8,-2.6 -22,-0.1 -1,-0.3 0.407 104.6 84.4 -94.0 -6.2 65.3 39.5 11.8 47 57 A R B < -L 53 0B 34 -3,-2.0 114,-2.7 6,-0.3 115,-0.5 -0.635 69.9-132.0-102.0 161.6 64.0 42.6 13.6 48 58 A A > - 0 0 20 4,-2.4 3,-1.8 -2,-0.2 -2,-0.1 -0.484 47.2 -91.2 -91.5 177.9 64.0 43.9 17.1 49 59 A R T 3 S+ 0 0 18 1,-0.3 106,-2.4 -2,-0.2 -1,-0.0 0.774 122.4 68.3 -62.7 -21.8 60.6 45.2 18.5 50 60 A W T 3 S- 0 0 72 104,-0.2 -1,-0.3 103,-0.2 3,-0.1 0.539 115.9-109.7 -78.0 -7.3 61.6 48.8 17.4 51 61 A G S < S+ 0 0 1 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.356 82.4 103.2 104.4 -8.1 61.3 47.7 13.8 52 62 A L S S- 0 0 61 1,-0.1 -4,-2.4 -8,-0.0 -1,-0.3 -0.742 86.0 -76.8-106.7 158.8 64.9 47.7 12.5 53 63 A V B -L 47 0B 11 41,-3.2 -6,-0.3 -2,-0.3 41,-0.2 -0.270 58.9-106.7 -51.4 135.4 67.1 44.7 12.0 54 64 A H >> - 0 0 5 -8,-2.6 3,-1.5 1,-0.1 4,-1.3 -0.344 16.3-128.0 -67.7 143.8 68.4 43.5 15.3 55 65 A G H 3> S+ 0 0 13 1,-0.3 4,-2.1 2,-0.2 3,-0.3 0.897 111.9 59.3 -63.6 -33.1 72.0 44.2 16.1 56 66 A G H 3> S+ 0 0 0 1,-0.2 4,-2.4 145,-0.2 -1,-0.3 0.734 95.6 62.3 -64.8 -25.8 72.4 40.5 16.8 57 67 A A H <> S+ 0 0 4 -3,-1.5 4,-2.4 -11,-0.2 -1,-0.2 0.913 105.5 45.1 -68.6 -39.8 71.3 39.7 13.3 58 68 A Y H X S+ 0 0 8 -4,-1.3 4,-2.5 -3,-0.3 5,-0.2 0.954 113.8 50.1 -69.1 -42.6 74.3 41.5 11.8 59 69 A C H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.910 112.9 47.8 -55.9 -42.5 76.5 39.8 14.4 60 70 A A H X S+ 0 0 2 -4,-2.4 4,-2.8 137,-0.2 5,-0.2 0.905 109.9 49.0 -71.1 -38.4 75.1 36.5 13.6 61 71 A L H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.951 114.3 47.3 -67.1 -45.0 75.3 36.7 9.8 62 72 A A H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 5,-0.3 0.910 112.4 50.4 -56.3 -46.2 79.0 37.9 10.2 63 73 A E H X S+ 0 0 6 -4,-2.5 4,-2.3 -5,-0.2 5,-0.3 0.916 112.9 44.1 -61.6 -47.9 79.7 35.0 12.6 64 74 A M H X S+ 0 0 9 -4,-2.8 4,-3.3 2,-0.2 5,-0.3 0.961 116.9 47.3 -64.5 -43.0 78.2 32.3 10.4 65 75 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.937 115.6 41.7 -65.4 -51.7 79.9 33.7 7.3 66 76 A A H X S+ 0 0 0 -4,-2.9 4,-1.1 -5,-0.2 -1,-0.2 0.874 119.6 45.0 -67.0 -38.2 83.4 34.2 8.7 67 77 A T H >X S+ 0 0 18 -4,-2.3 4,-3.0 -5,-0.3 3,-0.5 0.963 115.4 45.4 -72.3 -48.8 83.3 30.8 10.6 68 78 A E H 3X S+ 0 0 7 -4,-3.3 4,-2.9 -5,-0.3 -2,-0.2 0.869 108.4 56.8 -61.4 -35.9 81.9 28.8 7.7 69 79 A A H 3X S+ 0 0 0 -4,-2.5 4,-0.7 -5,-0.3 -1,-0.2 0.838 112.0 44.2 -63.5 -29.5 84.3 30.4 5.3 70 80 A T H XX S+ 0 0 0 -4,-1.1 4,-3.2 -3,-0.5 3,-0.7 0.906 111.0 53.0 -77.4 -48.7 87.1 29.2 7.5 71 81 A V H 3X S+ 0 0 5 -4,-3.0 4,-2.4 1,-0.2 5,-0.3 0.909 99.5 63.9 -47.1 -46.9 85.4 25.8 7.9 72 82 A A H 3< S+ 0 0 33 -4,-2.9 4,-0.3 1,-0.2 -1,-0.2 0.874 115.5 30.4 -52.1 -36.5 85.3 25.5 4.1 73 83 A V H << S+ 0 0 28 -3,-0.7 -2,-0.2 -4,-0.7 -1,-0.2 0.885 125.7 39.9 -89.9 -44.2 89.1 25.5 4.1 74 84 A V H ><>S+ 0 0 5 -4,-3.2 5,-2.0 1,-0.2 3,-0.8 0.666 92.9 78.1 -89.7 -12.4 90.1 23.9 7.3 75 85 A H G ><5S+ 0 0 25 -4,-2.4 3,-1.9 -5,-0.3 -1,-0.2 0.935 95.6 48.3 -65.5 -42.5 87.6 21.0 7.9 76 86 A E G 3 5S+ 0 0 168 -5,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.613 103.8 64.1 -74.5 -11.3 89.3 18.6 5.4 77 87 A K G < 5S- 0 0 137 -3,-0.8 -1,-0.3 -4,-0.2 -2,-0.2 0.284 123.0-104.7 -90.7 9.7 92.6 19.4 7.1 78 88 A G T < 5S+ 0 0 32 -3,-1.9 61,-2.9 1,-0.3 2,-0.3 0.676 81.5 123.2 80.1 18.6 91.3 17.9 10.3 79 89 A M E < -C 138 0A 42 -5,-2.0 2,-0.3 59,-0.3 -1,-0.3 -0.710 51.0-144.0-111.5 157.6 90.7 21.2 12.1 80 90 A M E -C 137 0A 72 57,-3.6 57,-2.5 -2,-0.3 2,-0.4 -0.870 14.0-155.6-111.7 156.9 87.6 22.8 13.7 81 91 A A E +C 136 0A 13 -2,-0.3 2,-0.3 55,-0.2 55,-0.2 -0.987 18.0 166.0-129.7 138.9 87.0 26.5 13.4 82 92 A V E -C 135 0A 67 53,-2.2 53,-2.7 -2,-0.4 2,-0.1 -0.990 42.3 -90.3-152.0 151.5 84.9 28.5 15.9 83 93 A G E +C 134 0A 8 -2,-0.3 51,-0.2 51,-0.2 3,-0.1 -0.377 36.7 172.5 -65.9 137.6 84.3 32.2 16.6 84 94 A Q E S+ 0 0 79 49,-2.9 147,-2.5 1,-0.4 2,-0.3 0.704 70.4 7.7-109.7 -33.6 86.7 33.6 19.2 85 95 A S E -CD 133 230A 25 48,-1.6 48,-2.5 145,-0.3 2,-0.4 -0.983 56.5-172.8-148.7 140.0 85.8 37.3 19.0 86 96 A N E -CD 132 229A 0 143,-3.1 143,-2.9 -2,-0.3 2,-0.6 -0.975 5.6-178.1-136.0 114.3 83.1 39.2 17.1 87 97 A H E +CD 131 228A 60 44,-2.2 44,-2.9 -2,-0.4 2,-0.4 -0.924 8.4 178.9-117.5 108.8 83.3 43.0 17.1 88 98 A T E -CD 130 227A 0 139,-3.1 139,-3.3 -2,-0.6 2,-0.4 -0.892 10.1-165.1-114.8 132.0 80.5 44.5 15.2 89 99 A S E -CD 129 226A 25 40,-2.9 40,-2.2 -2,-0.4 2,-0.6 -0.968 13.0-141.7-115.2 141.5 79.9 48.3 14.8 90 100 A F E +C 128 0A 24 135,-2.5 38,-0.2 -2,-0.4 37,-0.1 -0.864 27.4 163.8-113.0 117.3 76.6 49.7 13.6 91 101 A F + 0 0 122 36,-2.4 37,-0.2 -2,-0.6 -1,-0.1 0.770 68.6 8.9-100.9 -30.9 76.6 52.7 11.3 92 102 A R S S- 0 0 114 35,-1.9 -1,-0.3 33,-0.1 2,-0.0 -0.988 74.3-117.3-155.0 139.4 73.0 52.8 9.9 93 103 A P - 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