==== 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 3R3A . 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) . 12797.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 210 74.7 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 . 104 37.0 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 . 21 7.5 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 2 0 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,-2.0 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 169.1 74.1 22.3 1.3 2 12 A G G > + 0 0 37 1,-0.3 3,-1.2 2,-0.2 20,-0.1 -0.683 360.0 8.0 -65.3 132.2 71.2 23.8 3.4 3 13 A G G 3 S- 0 0 9 -2,-0.3 25,-3.0 1,-0.3 -1,-0.3 0.340 121.6 -88.5 72.8 10.3 71.9 27.6 3.2 4 14 A N G < S+ 0 0 84 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.758 77.7 165.0 53.5 26.3 74.6 26.8 0.7 5 15 A L < - 0 0 6 -3,-1.2 -1,-0.2 1,-0.2 26,-0.0 -0.417 52.8 -78.4 -64.0 153.5 77.0 26.4 3.7 6 16 A P - 0 0 17 0, 0.0 2,-1.2 0, 0.0 3,-0.2 -0.197 41.2-133.7 -63.7 137.8 80.1 24.6 2.7 7 17 A D + 0 0 127 1,-0.2 3,-0.1 -3,-0.1 -2,-0.0 -0.669 51.5 139.6 -97.5 100.6 79.7 20.9 2.4 8 18 A V + 0 0 40 -2,-1.2 2,-0.3 1,-0.1 -1,-0.2 0.284 61.0 44.2-124.3 -0.1 82.6 19.5 4.2 9 19 A A S S- 0 0 34 -3,-0.2 3,-0.1 1,-0.1 -1,-0.1 -0.977 72.4-126.7-143.9 161.8 80.9 16.6 6.0 10 20 A S S S+ 0 0 120 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.770 95.7 14.8 -79.3 -25.6 78.4 13.8 5.2 11 21 A H - 0 0 144 -3,-0.0 -1,-0.2 4,-0.0 -3,-0.0 -0.988 64.3-155.5-145.6 156.4 76.2 14.8 8.2 12 22 A Y - 0 0 53 -2,-0.3 179,-0.2 -3,-0.1 3,-0.1 -0.943 28.8-119.3-128.0 151.1 75.8 17.7 10.6 13 23 A P S S+ 0 0 87 0, 0.0 2,-0.4 0, 0.0 178,-0.2 0.838 99.7 30.6 -56.4 -35.8 74.3 17.8 14.1 14 24 A V S S- 0 0 10 176,-2.2 5,-0.1 -3,-0.0 2,-0.1 -0.990 83.7-122.5-134.8 129.4 71.5 20.2 13.2 15 25 A A >> - 0 0 58 -2,-0.4 3,-1.5 1,-0.1 4,-1.0 -0.366 28.8-113.0 -70.5 154.4 69.8 20.6 9.9 16 26 A Y G >4 S+ 0 0 37 1,-0.3 3,-1.1 2,-0.2 6,-0.8 0.881 112.4 54.6 -56.4 -49.3 69.9 24.0 8.2 17 27 A E G 34 S+ 0 0 129 1,-0.3 -1,-0.3 5,-0.2 8,-0.0 0.748 111.3 45.9 -61.7 -22.8 66.2 24.8 8.5 18 28 A Q G <4 S+ 0 0 101 -3,-1.5 170,-0.3 4,-0.1 -1,-0.3 0.546 96.4 88.3 -93.9 -16.0 66.3 24.3 12.3 19 29 A T S S+ 0 0 7 168,-2.7 4,-2.2 165,-0.5 5,-0.3 0.940 121.5 54.1 -48.4 -50.5 69.5 30.0 13.9 21 31 A D H >>S+ 0 0 2 167,-0.5 5,-2.8 1,-0.2 4,-1.4 0.905 111.1 42.6 -59.5 -44.1 70.8 30.6 10.4 22 32 A G H 45S+ 0 0 8 -6,-0.8 -1,-0.2 3,-0.2 -2,-0.2 0.847 110.9 56.9 -71.4 -30.9 68.0 28.8 8.6 23 33 A T H <5S+ 0 0 46 -4,-2.4 -2,-0.2 -7,-0.3 -1,-0.2 0.911 115.9 34.9 -63.2 -41.3 65.4 30.3 10.9 24 34 A V H <5S- 0 0 8 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.657 117.3-114.2 -92.8 -12.3 66.4 33.9 10.1 25 35 A G T <5 + 0 0 29 -4,-1.4 16,-0.4 -5,-0.3 2,-0.3 0.735 46.9 171.9 94.1 27.2 67.2 33.0 6.4 26 36 A F < - 0 0 2 -5,-2.8 2,-0.4 -6,-0.2 -1,-0.2 -0.546 8.9-174.7 -71.0 139.0 71.0 33.5 6.0 27 37 A V E -A 39 0A 65 12,-2.3 12,-2.2 -2,-0.3 2,-0.4 -0.995 20.2-134.5-134.9 130.9 72.2 32.2 2.7 28 38 A I E +A 38 0A 2 -25,-3.0 10,-0.3 -2,-0.4 3,-0.1 -0.680 23.9 174.2 -82.4 131.6 75.9 31.9 1.4 29 39 A D E + 0 0 106 8,-2.0 2,-0.3 -2,-0.4 -1,-0.2 0.763 63.5 18.9 -98.3 -81.7 76.4 33.2 -2.1 30 40 A E E - 0 0 83 2,-0.0 7,-2.6 8,-0.0 -1,-0.4 -0.655 63.3-176.9 -95.1 148.2 80.2 33.1 -2.9 31 41 A M E +A 36 0A 55 -2,-0.3 5,-0.2 5,-0.2 7,-0.0 -0.900 14.8 146.0-147.2 115.6 82.8 31.2 -1.1 32 42 A T - 0 0 65 3,-2.5 3,-0.3 -2,-0.3 41,-0.1 -0.862 60.4 -97.9-137.2 169.5 86.6 31.1 -1.6 33 43 A P S S+ 0 0 71 0, 0.0 40,-0.1 0, 0.0 3,-0.1 0.813 122.6 29.7 -63.3 -25.8 89.5 30.8 0.8 34 44 A E S S+ 0 0 121 1,-0.2 71,-2.7 70,-0.1 2,-0.3 0.473 126.0 27.7-106.3 -6.4 90.0 34.6 0.8 35 45 A R E + B 0 104A 74 -3,-0.3 -3,-2.5 69,-0.2 2,-0.3 -0.985 57.0 174.6-158.1 140.3 86.6 36.0 0.3 36 46 A A E -AB 31 103A 0 67,-2.2 67,-2.9 -2,-0.3 2,-0.3 -0.975 9.8-160.1-147.8 151.0 83.0 34.9 1.0 37 47 A T E + B 0 102A 17 -7,-2.6 -8,-2.0 -2,-0.3 2,-0.3 -0.951 12.0 168.8-134.3 153.9 79.5 36.6 0.7 38 48 A A E -AB 28 101A 4 63,-1.8 63,-3.1 -2,-0.3 2,-0.3 -0.947 9.0-167.5-155.5 161.7 76.1 35.9 2.2 39 49 A S E -AB 27 100A 42 -12,-2.2 -12,-2.3 -2,-0.3 2,-0.3 -0.964 6.0-158.1-151.8 169.7 72.8 37.7 2.3 40 50 A V E - B 0 99A 3 59,-1.8 59,-2.1 -2,-0.3 2,-0.5 -0.990 22.3-123.0-154.1 139.3 69.5 37.7 4.1 41 51 A E E - B 0 98A 123 -16,-0.4 2,-0.4 -2,-0.3 57,-0.3 -0.762 35.6-121.1 -80.5 128.3 66.0 39.0 3.3 42 52 A V + 0 0 11 55,-2.8 55,-0.4 -2,-0.5 2,-0.3 -0.561 48.5 150.7 -71.0 130.4 64.9 41.3 6.1 43 53 A T > - 0 0 54 -2,-0.4 3,-1.6 -19,-0.1 4,-0.2 -0.787 65.0 -84.2-141.0-178.7 61.6 40.0 7.6 44 54 A D G > S+ 0 0 64 1,-0.3 3,-1.8 -2,-0.3 117,-0.5 0.757 123.5 69.3 -61.4 -31.6 60.4 40.6 11.2 45 55 A T G 3 S+ 0 0 36 1,-0.3 -1,-0.3 115,-0.2 119,-0.1 0.688 101.3 48.6 -57.4 -21.9 62.4 37.5 12.4 46 56 A L G < S+ 0 0 2 -3,-1.6 8,-2.6 114,-0.1 -1,-0.3 0.497 103.0 85.6 -93.9 -3.6 65.5 39.7 11.7 47 57 A R B < -L 53 0B 36 -3,-1.8 114,-2.7 112,-0.3 115,-0.4 -0.616 70.0-130.7-107.2 157.8 64.2 42.7 13.6 48 58 A A > - 0 0 23 4,-2.3 3,-1.9 -2,-0.2 -2,-0.1 -0.411 48.3 -92.3 -85.0 173.5 64.1 44.0 17.1 49 59 A R T 3 S+ 0 0 18 1,-0.3 106,-2.1 -2,-0.2 -1,-0.0 0.728 123.2 68.0 -59.1 -23.9 60.7 45.2 18.5 50 60 A W T 3 S- 0 0 79 104,-0.2 -1,-0.3 103,-0.2 3,-0.1 0.470 116.0-109.7 -84.3 -1.6 61.6 48.8 17.3 51 61 A G S < S+ 0 0 1 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.293 80.8 107.4 102.7 -10.6 61.3 47.7 13.7 52 62 A L S S- 0 0 57 1,-0.1 -4,-2.3 41,-0.0 -1,-0.3 -0.690 85.5 -77.9 -95.7 158.4 65.0 47.8 12.6 53 63 A V B -L 47 0B 11 41,-3.3 -6,-0.3 -2,-0.3 41,-0.2 -0.299 60.8-109.1 -47.8 129.2 67.3 45.0 11.8 54 64 A H >> - 0 0 5 -8,-2.6 3,-1.4 1,-0.1 4,-1.0 -0.335 16.3-126.7 -68.5 139.7 68.4 43.7 15.3 55 65 A G H >> S+ 0 0 10 1,-0.3 4,-1.8 2,-0.2 3,-0.5 0.899 111.1 58.7 -56.5 -36.3 72.1 44.5 16.1 56 66 A G H 3> S+ 0 0 0 1,-0.2 4,-2.1 145,-0.2 -1,-0.3 0.736 94.9 64.8 -67.1 -21.6 72.5 40.8 16.8 57 67 A A H <> S+ 0 0 5 -3,-1.4 4,-2.0 -11,-0.2 -1,-0.2 0.883 103.9 44.1 -66.5 -44.3 71.5 39.9 13.3 58 68 A Y H X S+ 0 0 0 -4,-1.3 4,-2.9 2,-0.2 3,-1.4 0.947 110.5 51.7 -72.6 -51.3 87.3 29.2 7.6 71 81 A V H 3X S+ 0 0 5 -4,-2.8 4,-2.2 1,-0.3 5,-0.3 0.903 99.8 65.4 -49.8 -44.3 85.6 25.8 8.0 72 82 A A H 3< S+ 0 0 32 -4,-3.2 -1,-0.3 1,-0.2 4,-0.2 0.877 114.6 29.8 -54.0 -31.2 85.5 25.5 4.2 73 83 A V H << S+ 0 0 27 -3,-1.4 -2,-0.2 -4,-0.6 -1,-0.2 0.890 125.8 38.7 -95.0 -45.4 89.3 25.5 4.1 74 84 A V H ><>S+ 0 0 5 -4,-2.9 5,-1.9 1,-0.2 3,-1.7 0.683 93.0 78.8 -86.3 -16.8 90.4 23.9 7.4 75 85 A H G ><5S+ 0 0 23 -4,-2.2 3,-2.0 -5,-0.3 -1,-0.2 0.932 94.8 48.9 -61.5 -43.7 87.9 21.1 8.0 76 86 A E G 3 5S+ 0 0 157 -5,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.473 103.8 63.3 -76.7 -1.5 89.4 18.6 5.5 77 87 A K G < 5S- 0 0 131 -3,-1.7 -1,-0.3 2,-0.2 -2,-0.2 0.230 124.2-103.6-100.7 14.9 92.8 19.4 7.2 78 88 A G T < 5S+ 0 0 34 -3,-2.0 61,-2.9 1,-0.3 2,-0.3 0.661 81.8 124.9 76.7 19.4 91.4 17.9 10.4 79 89 A M E < -C 138 0A 44 -5,-1.9 2,-0.3 59,-0.3 -1,-0.3 -0.724 50.1-144.6-108.9 156.0 90.8 21.3 12.1 80 90 A M E -C 137 0A 69 57,-3.3 57,-2.5 -2,-0.3 2,-0.4 -0.896 13.3-156.7-111.0 154.7 87.7 22.8 13.7 81 91 A A E +C 136 0A 11 -2,-0.3 2,-0.3 55,-0.2 55,-0.2 -0.993 17.0 167.2-131.4 130.1 87.0 26.6 13.5 82 92 A V E -C 135 0A 66 53,-1.8 53,-2.3 -2,-0.4 149,-0.1 -0.990 44.0 -92.4-142.2 149.0 84.8 28.5 15.9 83 93 A G E +C 134 0A 9 -2,-0.3 51,-0.2 51,-0.2 3,-0.1 -0.301 38.6 174.2 -57.1 139.2 84.4 32.2 16.5 84 94 A Q E S+ 0 0 74 49,-3.0 147,-2.1 1,-0.4 2,-0.3 0.618 70.0 9.6-113.0 -34.5 86.7 33.5 19.2 85 95 A S E -CD 133 230A 24 48,-2.1 48,-3.0 145,-0.2 2,-0.5 -0.949 58.1-174.4-143.9 139.1 86.0 37.3 19.0 86 96 A N E -CD 132 229A 0 143,-3.0 143,-3.3 -2,-0.3 2,-0.6 -0.981 4.7-178.9-134.2 111.2 83.2 39.1 17.1 87 97 A H E -CD 131 228A 61 44,-2.2 44,-2.8 -2,-0.5 2,-0.4 -0.910 8.6-179.8-113.9 105.4 83.4 42.9 17.2 88 98 A T E -CD 130 227A 0 139,-2.9 139,-3.2 -2,-0.6 2,-0.4 -0.848 8.8-164.9-113.4 132.6 80.5 44.5 15.2 89 99 A S E -CD 129 226A 28 40,-2.7 40,-2.3 -2,-0.4 2,-0.6 -0.985 12.5-140.8-117.7 140.1 80.1 48.2 14.9 90 100 A F E +C 128 0A 24 135,-2.4 38,-0.2 -2,-0.4 37,-0.1 -0.845 28.6 161.6-111.5 117.4 76.8 49.7 13.7 91 101 A F + 0 0 124 36,-2.3 37,-0.2 -2,-0.6 -1,-0.1 0.839 69.1 6.3-101.6 -38.6 76.9 52.8 11.3 92 102 A R S S- 0 0 116 35,-1.9 -1,-0.3 33,-0.1 2,-0.1 -0.993 74.7-118.8-149.3 139.9 73.4 53.0 9.7 93 103 A P - 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