==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-MAY-02 1LO8 . COMPND 2 MOLECULE: 4-HYDROXYBENZOYL-COA THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SP. CBS3; . AUTHOR J.B.THODEN,H.M.HOLDEN,Z.ZHUANG,D.DUNAWAY-MARIANO . 140 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8120.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 107 76.4 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 . 52 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 . 2 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 13 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 17.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 0 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 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 . 1 1 0 0 1 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 1 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 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 2 A A 0 0 115 0, 0.0 2,-0.4 0, 0.0 83,-0.1 0.000 360.0 360.0 360.0-152.9 5.2 7.5 23.3 2 3 A R - 0 0 98 137,-0.3 81,-0.7 81,-0.2 2,-0.4 -0.533 360.0-163.4 -64.7 114.2 3.9 8.7 19.8 3 4 A S E -A 82 0A 50 -2,-0.4 2,-0.4 79,-0.2 79,-0.2 -0.898 15.7-165.5-111.3 137.6 4.7 5.7 17.6 4 5 A I E -A 81 0A 25 77,-3.2 77,-2.6 -2,-0.4 2,-0.4 -0.908 10.3-150.6-119.4 142.6 4.9 5.4 13.8 5 6 A T E +A 80 0A 80 -2,-0.4 2,-0.3 75,-0.2 75,-0.2 -0.873 15.7 174.2-115.6 144.1 4.9 2.2 11.9 6 7 A M E -A 79 0A 33 73,-2.6 73,-3.6 -2,-0.4 2,-0.3 -0.995 19.9-136.3-146.0 152.7 6.5 1.4 8.5 7 8 A Q E -A 78 0A 135 -2,-0.3 2,-0.4 71,-0.2 71,-0.2 -0.786 15.0-173.0-108.1 150.4 7.0 -1.7 6.4 8 9 A Q E -A 77 0A 51 69,-2.5 69,-3.8 -2,-0.3 2,-0.4 -0.962 14.6-144.6-148.2 125.0 10.1 -2.7 4.6 9 10 A R E -A 76 0A 140 -2,-0.4 2,-0.5 67,-0.2 67,-0.2 -0.770 20.6-130.4 -91.8 131.8 10.5 -5.6 2.2 10 11 A I - 0 0 0 65,-2.6 64,-2.8 -2,-0.4 2,-0.2 -0.712 23.6-153.4 -84.2 132.4 13.8 -7.4 2.2 11 12 A E > - 0 0 87 -2,-0.5 3,-1.4 62,-0.2 4,-0.3 -0.592 27.2-110.6-102.0 161.5 15.4 -7.8 -1.2 12 13 A F G > S+ 0 0 149 1,-0.3 3,-1.6 -2,-0.2 61,-0.1 0.899 118.9 55.3 -57.4 -40.1 17.8 -10.5 -2.4 13 14 A G G 3 S+ 0 0 65 1,-0.3 -1,-0.3 8,-0.0 -3,-0.0 0.649 95.0 67.2 -69.9 -13.9 20.6 -7.9 -2.6 14 15 A D G < S+ 0 0 17 -3,-1.4 8,-2.5 7,-0.1 -1,-0.3 0.568 92.4 81.9 -80.7 -8.3 20.0 -7.0 1.1 15 16 A C B < S-E 21 0B 25 -3,-1.6 6,-0.3 -4,-0.3 57,-0.1 -0.640 70.6-138.8 -99.5 155.6 21.3 -10.5 2.0 16 17 A D > - 0 0 41 4,-2.6 3,-2.5 -2,-0.2 -1,-0.1 -0.339 41.8 -84.0-101.0-176.2 24.8 -11.8 2.4 17 18 A P T 3 S+ 0 0 140 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.783 126.4 67.3 -61.9 -22.5 26.4 -15.1 1.4 18 19 A A T 3 S- 0 0 78 2,-0.2 3,-0.1 1,-0.1 -3,-0.0 0.521 115.5-117.0 -75.3 -2.0 25.1 -16.5 4.6 19 20 A G S < S+ 0 0 36 -3,-2.5 54,-0.3 1,-0.3 2,-0.3 0.464 79.4 97.5 83.8 4.8 21.5 -16.0 3.2 20 21 A I S S- 0 0 58 52,-0.1 -4,-2.6 1,-0.1 -1,-0.3 -0.790 87.5 -69.0-121.2 169.1 20.3 -13.5 5.7 21 22 A V B -E 15 0B 8 50,-2.8 2,-0.4 -2,-0.3 -6,-0.3 -0.308 49.2-125.1 -55.4 127.9 20.0 -9.9 5.9 22 23 A W > - 0 0 140 -8,-2.5 3,-2.6 1,-0.1 4,-0.5 -0.639 25.7-125.0 -76.8 123.2 23.4 -8.2 6.0 23 24 A Y T >> S+ 0 0 139 -2,-0.4 3,-1.6 1,-0.3 4,-1.1 0.772 102.9 63.4 -42.4 -47.9 23.3 -6.0 9.2 24 25 A P H 3> S+ 0 0 43 0, 0.0 4,-1.2 0, 0.0 -1,-0.3 0.778 94.8 67.4 -60.0 -13.2 24.2 -2.6 7.9 25 26 A N H <> S+ 0 0 17 -3,-2.6 4,-2.2 1,-0.2 3,-0.4 0.914 93.5 57.7 -70.1 -35.2 21.0 -2.9 5.9 26 27 A Y H <> S+ 0 0 12 -3,-1.6 4,-2.8 -4,-0.5 5,-0.2 0.924 102.7 53.4 -58.0 -43.8 19.1 -2.8 9.2 27 28 A H H X S+ 0 0 63 -4,-1.1 4,-2.0 2,-0.2 -1,-0.2 0.858 105.6 53.9 -60.9 -30.6 20.7 0.6 9.9 28 29 A R H X S+ 0 0 128 -4,-1.2 4,-2.0 -3,-0.4 -1,-0.2 0.940 112.3 44.4 -66.4 -45.3 19.5 1.9 6.4 29 30 A W H X S+ 0 0 6 -4,-2.2 4,-3.0 1,-0.2 5,-0.2 0.916 111.7 51.2 -68.0 -39.9 16.0 1.0 7.3 30 31 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 -5,-0.2 -1,-0.2 0.885 109.5 52.0 -63.1 -35.8 16.3 2.4 10.8 31 32 A D H X S+ 0 0 81 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.903 111.5 46.2 -69.0 -35.8 17.5 5.6 9.3 32 33 A A H X S+ 0 0 43 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.877 113.0 50.2 -70.1 -37.2 14.5 5.7 6.9 33 34 A A H X S+ 0 0 1 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.846 106.8 56.2 -69.0 -31.1 12.2 4.9 9.8 34 35 A S H X S+ 0 0 1 -4,-2.1 4,-1.2 -5,-0.2 -2,-0.2 0.951 114.3 36.5 -64.5 -50.5 13.8 7.7 11.8 35 36 A R H X S+ 0 0 110 -4,-1.8 4,-2.9 1,-0.2 -2,-0.2 0.891 112.0 59.7 -71.6 -40.8 13.0 10.3 9.2 36 37 A N H X S+ 0 0 26 -4,-2.8 4,-3.4 1,-0.2 -1,-0.2 0.885 101.8 56.4 -51.8 -42.6 9.7 8.8 8.3 37 38 A Y H X S+ 0 0 2 -4,-1.9 4,-0.7 1,-0.2 -1,-0.2 0.923 110.4 43.5 -55.0 -48.6 8.7 9.3 11.9 38 39 A F H <>S+ 0 0 2 -4,-1.2 5,-2.1 2,-0.2 3,-0.4 0.889 115.1 48.2 -66.0 -43.5 9.4 13.0 11.7 39 40 A I H ><5S+ 0 0 59 -4,-2.9 3,-3.7 1,-0.2 -2,-0.2 0.998 111.3 49.8 -59.5 -59.5 7.8 13.3 8.3 40 41 A K H 3<5S+ 0 0 109 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.650 107.6 55.7 -54.2 -19.7 4.7 11.5 9.5 41 42 A C T 3<5S- 0 0 7 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.382 126.8 -98.1 -95.1 0.8 4.6 13.7 12.5 42 43 A G T < 5S+ 0 0 49 -3,-3.7 -3,-0.2 1,-0.3 -2,-0.1 0.338 72.9 138.7 106.7 -9.2 4.5 16.8 10.3 43 44 A L < - 0 0 7 -5,-2.1 -1,-0.3 1,-0.1 3,-0.1 -0.369 55.2-110.5 -69.8 156.9 8.0 18.3 10.0 44 45 A P - 0 0 36 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.357 43.1 -86.8 -76.7 162.1 9.2 19.5 6.7 45 46 A P >> - 0 0 42 0, 0.0 4,-2.3 0, 0.0 3,-1.4 -0.357 38.3-110.2 -69.1 151.8 11.9 17.6 4.8 46 47 A W H 3> S+ 0 0 44 1,-0.3 4,-3.2 2,-0.2 5,-0.4 0.902 116.9 68.7 -48.5 -44.0 15.5 18.5 5.6 47 48 A R H 3> S+ 0 0 200 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.917 111.4 33.4 -42.2 -45.6 15.7 20.0 2.2 48 49 A Q H X> S+ 0 0 105 -3,-1.4 4,-2.8 2,-0.2 3,-0.9 0.928 114.5 55.2 -81.0 -44.6 13.3 22.7 3.4 49 50 A T H 3X>S+ 0 0 1 -4,-2.3 4,-2.7 1,-0.3 6,-1.4 0.804 104.2 58.0 -61.1 -26.7 14.4 22.9 7.1 50 51 A V H 3<5S+ 0 0 63 -4,-3.2 4,-0.4 -5,-0.3 -1,-0.3 0.831 110.7 41.9 -72.4 -27.7 17.9 23.6 6.0 51 52 A V H <<5S+ 0 0 128 -3,-0.9 -2,-0.2 -4,-0.5 -1,-0.2 0.934 123.2 37.1 -78.6 -51.3 16.7 26.6 4.0 52 53 A E H <5S+ 0 0 135 -4,-2.8 -2,-0.2 1,-0.1 -3,-0.2 0.888 141.0 2.1 -68.9 -45.5 14.3 27.9 6.6 53 54 A R T <5S- 0 0 76 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.1 0.365 92.3-107.2-132.5 8.1 16.2 27.1 9.8 54 55 A G < + 0 0 26 -5,-0.7 2,-0.6 -4,-0.4 67,-0.5 0.343 68.1 146.0 83.8 -7.8 19.6 25.6 9.0 55 56 A I E +F 120 0C 1 -6,-1.4 -1,-0.3 1,-0.2 65,-0.2 -0.519 22.8 178.4 -70.0 111.2 18.4 22.2 10.1 56 57 A V E - 0 0 39 63,-2.7 2,-0.3 -2,-0.6 -1,-0.2 0.554 55.2 -77.2 -89.6 -12.5 20.2 19.7 7.9 57 58 A G E -F 119 0C 5 62,-0.7 62,-2.1 -11,-0.1 -1,-0.3 -0.970 54.6 -63.4 149.2-160.7 18.8 16.6 9.6 58 59 A T - 0 0 9 -2,-0.3 60,-0.2 60,-0.2 70,-0.0 -0.694 49.1-161.7-128.5 76.5 19.2 14.5 12.7 59 60 A P - 0 0 37 0, 0.0 58,-1.7 0, 0.0 2,-0.3 -0.135 23.4-111.0 -58.0 150.7 22.6 12.8 12.8 60 61 A I E +B 116 0A 81 56,-0.2 56,-0.3 1,-0.1 3,-0.1 -0.641 34.4 172.9 -90.0 141.9 23.2 9.9 15.0 61 62 A V E + 0 0 94 54,-3.1 2,-0.3 1,-0.3 55,-0.2 0.567 68.1 8.9-116.2 -24.5 25.5 10.2 18.0 62 63 A S E -B 115 0A 52 53,-1.9 53,-2.8 2,-0.0 2,-0.3 -0.998 58.4-172.1-158.3 151.9 24.9 6.9 19.7 63 64 A C E -B 114 0A 50 -2,-0.3 2,-0.5 51,-0.2 51,-0.2 -0.984 10.9-172.6-153.4 142.7 23.3 3.5 19.2 64 65 A N E +B 113 0A 121 49,-2.0 49,-2.4 -2,-0.3 2,-0.3 -0.989 23.7 170.6-130.3 122.5 22.5 0.3 21.1 65 66 A A E -B 112 0A 40 -2,-0.5 2,-0.4 47,-0.2 47,-0.2 -0.942 20.2-163.7-135.4 155.0 21.1 -2.5 19.1 66 67 A S E -B 111 0A 36 45,-2.3 45,-1.9 -2,-0.3 2,-0.7 -1.000 12.1-148.5-138.3 135.3 20.3 -6.1 19.5 67 68 A F E +B 110 0A 100 -2,-0.4 43,-0.2 43,-0.2 3,-0.1 -0.930 19.5 175.5-109.9 105.3 19.7 -8.6 16.7 68 69 A V - 0 0 80 41,-2.6 2,-0.3 -2,-0.7 42,-0.2 0.815 59.9 -4.2 -82.2 -43.3 17.2 -11.2 18.0 69 70 A C S S- 0 0 38 40,-1.3 -1,-0.2 38,-0.1 2,-0.1 -0.955 77.7 -94.8-146.0 168.6 16.5 -13.5 15.0 70 71 A T - 0 0 80 -2,-0.3 2,-0.3 -3,-0.1 40,-0.0 -0.362 29.7-165.9 -86.4 163.1 17.4 -13.6 11.3 71 72 A A - 0 0 1 -50,-0.1 -50,-2.8 -2,-0.1 2,-0.3 -0.960 7.2-171.5-139.4 158.8 15.5 -12.2 8.4 72 73 A S > - 0 0 30 -2,-0.3 3,-1.8 -52,-0.2 -62,-0.3 -0.874 38.5 -51.5-146.3 174.4 15.8 -12.9 4.6 73 74 A Y T 3 S+ 0 0 107 -54,-0.3 -62,-0.2 1,-0.3 3,-0.1 -0.228 120.7 23.4 -55.9 136.6 14.7 -11.8 1.2 74 75 A D T 3 S+ 0 0 107 -64,-2.8 -1,-0.3 1,-0.4 -63,-0.1 -0.122 90.6 120.0 93.4 -30.4 11.0 -11.7 0.8 75 76 A D < - 0 0 48 -3,-1.8 -65,-2.6 -66,-0.1 2,-0.5 -0.315 59.9-138.6 -59.8 148.4 10.4 -11.3 4.5 76 77 A V E -A 9 0A 54 -67,-0.2 24,-0.6 24,-0.1 2,-0.3 -0.962 13.9-145.7-116.6 121.6 8.5 -8.1 5.1 77 78 A L E -AC 8 99A 0 -69,-3.8 -69,-2.5 -2,-0.5 2,-0.5 -0.626 6.2-156.8 -90.3 144.4 9.6 -6.1 8.1 78 79 A T E -AC 7 98A 42 20,-2.8 20,-2.5 -2,-0.3 2,-0.4 -0.993 14.9-162.0-119.1 122.6 7.4 -4.0 10.3 79 80 A I E -AC 6 97A 1 -73,-3.6 -73,-2.6 -2,-0.5 2,-0.5 -0.924 6.6-162.8-113.6 134.4 9.2 -1.2 12.0 80 81 A E E -AC 5 96A 100 16,-2.9 16,-2.4 -2,-0.4 2,-0.4 -0.972 13.1-178.7-116.9 119.5 7.9 0.7 15.0 81 82 A T E +AC 4 95A 3 -77,-2.6 -77,-3.2 -2,-0.5 2,-0.3 -0.961 10.1 153.5-125.4 139.6 9.5 4.0 15.9 82 83 A C E -AC 3 94A 21 12,-1.9 12,-2.6 -2,-0.4 2,-0.7 -0.960 46.5-105.3-150.6 163.8 8.9 6.4 18.8 83 84 A I E - 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D 0 106A 80 -24,-0.6 6,-0.2 -2,-0.3 -24,-0.1 -0.858 16.3-144.2-113.8 115.2 5.3 -12.0 10.8 101 102 A T > - 0 0 32 4,-2.6 3,-1.8 -2,-0.7 0, 0.0 -0.058 34.1-110.6 -54.6 163.4 5.4 -15.8 10.8 102 103 A P T 3 S+ 0 0 140 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.701 118.9 72.8 -74.2 -9.0 2.7 -17.3 8.6 103 104 A G T 3 S- 0 0 57 2,-0.1 3,-0.1 1,-0.1 -2,-0.1 0.508 122.2-109.7 -76.8 -1.4 1.2 -18.5 11.9 104 105 A G S < S+ 0 0 52 -3,-1.8 2,-0.3 1,-0.3 -1,-0.1 0.556 73.9 146.3 81.9 10.1 0.4 -14.8 12.3 105 106 A D - 0 0 107 1,-0.1 -4,-2.6 -5,-0.0 2,-1.1 -0.629 48.2-135.8 -83.2 137.2 3.1 -14.7 15.0 106 107 A V E - D 0 100A 97 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.736 22.2-165.3 -99.0 93.2 5.0 -11.5 15.3 107 108 A Q E - D 0 99A 73 -8,-1.5 -8,-2.3 -2,-1.1 2,-0.4 -0.538 19.8-126.1 -75.2 135.0 8.7 -12.4 15.8 108 109 A L E + D 0 98A 64 -2,-0.3 -10,-0.3 -10,-0.2 3,-0.1 -0.668 30.3 174.8 -83.3 127.9 11.0 -9.7 17.0 109 110 A V E - 0 0 0 -12,-2.7 -41,-2.6 1,-0.4 -40,-1.3 0.799 60.6 -18.2 -96.8 -55.6 13.9 -9.4 14.6 110 111 A M E -BD 67 97A 0 -13,-1.6 -13,-3.6 -43,-0.2 -1,-0.4 -0.980 50.2-162.2-151.8 165.4 15.8 -6.5 16.0 111 112 A R E +BD 66 96A 128 -45,-1.9 -45,-2.3 -2,-0.3 2,-0.3 -0.986 12.9 177.9-145.0 152.2 15.5 -3.5 18.2 112 113 A A E -BD 65 95A 3 -17,-2.6 -17,-3.0 -2,-0.3 2,-0.5 -0.974 22.2-147.9-161.2 143.5 17.6 -0.4 18.6 113 114 A D E -BD 64 94A 37 -49,-2.4 -49,-2.0 -2,-0.3 2,-0.5 -0.977 22.3-163.9-113.8 120.1 17.8 2.8 20.5 114 115 A E E -BD 63 93A 4 -21,-4.0 -21,-3.6 -2,-0.5 2,-0.6 -0.920 10.2-154.5-107.8 130.6 19.2 5.7 18.6 115 116 A I E +BD 62 92A 31 -53,-2.8 -54,-3.1 -2,-0.5 -53,-1.9 -0.920 30.9 162.9-102.7 117.7 20.5 8.8 20.2 116 117 A R E -BD 60 91A 7 -25,-2.3 -25,-1.9 -2,-0.6 2,-0.3 -0.801 23.3-151.5-129.0 170.3 20.3 11.6 17.6 117 118 A V - 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