==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-OCT-05 2ESS . COMPND 2 MOLECULE: ACYL-ACP THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 243 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12417.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 91 37.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 35 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 2 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 5 0 0 1 1 1 1 3 1 0 1 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 1 A X 0 0 142 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 129.6 69.9 14.2 2.5 2 2 A S > - 0 0 59 1,-0.1 4,-0.6 3,-0.0 3,-0.1 -0.228 360.0-109.8 -72.5 165.0 69.1 11.2 0.4 3 3 A E T >4 S+ 0 0 63 1,-0.2 3,-1.4 2,-0.2 4,-0.3 0.927 121.5 53.0 -62.1 -46.2 65.5 10.1 -0.5 4 4 A E G >4 S+ 0 0 67 1,-0.2 3,-1.3 2,-0.2 -1,-0.2 0.842 102.1 62.4 -51.5 -37.7 65.8 7.0 1.8 5 5 A N G 34 S+ 0 0 107 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.653 94.0 60.3 -67.7 -18.5 66.9 9.5 4.6 6 6 A K G << S+ 0 0 25 -3,-1.4 2,-0.4 -4,-0.6 78,-0.3 0.479 88.6 94.4 -86.1 -6.2 63.5 11.3 4.6 7 7 A I < - 0 0 23 -3,-1.3 2,-0.5 -4,-0.3 76,-0.2 -0.724 64.4-149.7 -89.2 131.5 61.7 8.1 5.5 8 8 A G E -A 82 0A 4 74,-2.5 74,-2.0 -2,-0.4 2,-0.4 -0.904 11.8-162.8 -95.5 136.4 60.9 7.2 9.1 9 9 A T E -A 81 0A 67 -2,-0.5 2,-0.4 72,-0.2 72,-0.2 -0.976 6.2-172.5-123.9 128.7 60.7 3.5 9.9 10 10 A Y E -A 80 0A 37 70,-2.8 70,-2.3 -2,-0.4 2,-0.4 -0.960 13.6-139.1-130.9 135.0 59.0 2.2 13.1 11 11 A Q E +A 79 0A 131 -2,-0.4 2,-0.3 68,-0.2 68,-0.2 -0.781 25.7 167.7-100.6 135.8 58.9 -1.3 14.5 12 12 A F E -A 78 0A 38 66,-3.1 66,-2.2 -2,-0.4 2,-0.4 -0.899 26.7-142.6-136.7 165.5 55.9 -3.1 16.0 13 13 A V E -A 77 0A 67 -2,-0.3 2,-0.9 64,-0.2 64,-0.2 -0.998 31.7-116.5-126.0 136.7 54.6 -6.5 17.2 14 14 A A - 0 0 0 62,-2.5 61,-3.7 59,-0.4 62,-0.1 -0.583 37.0-151.5 -72.4 105.6 51.0 -7.5 16.7 15 15 A E > - 0 0 96 -2,-0.9 3,-2.2 59,-0.2 4,-0.1 -0.469 20.7-113.7 -82.5 153.7 49.6 -7.9 20.3 16 16 A P G > S+ 0 0 47 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.755 115.6 50.6 -57.7 -31.8 46.8 -10.3 21.2 17 17 A F G 3 S+ 0 0 201 1,-0.2 -2,-0.0 0, 0.0 -3,-0.0 0.429 106.5 58.4 -87.8 2.8 44.3 -7.5 22.2 18 18 A H G < S+ 0 0 53 -3,-2.2 8,-2.1 2,-0.1 2,-0.3 0.196 94.3 78.0-113.7 10.6 45.0 -5.8 18.8 19 19 A V B < S-L 25 0B 21 -3,-0.8 6,-0.3 6,-0.3 54,-0.1 -0.830 71.4-123.9-118.8 161.5 44.0 -8.7 16.5 20 20 A D > - 0 0 56 4,-2.7 3,-2.4 -2,-0.3 54,-0.1 -0.153 46.5 -77.3 -91.6-173.0 40.6 -10.1 15.4 21 21 A F T 3 S+ 0 0 106 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.668 132.4 54.2 -66.2 -15.4 39.1 -13.5 15.6 22 22 A N T 3 S- 0 0 77 2,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.330 120.0-110.4 -93.3 7.2 41.3 -14.7 12.6 23 23 A G S < S+ 0 0 8 -3,-2.4 51,-2.4 1,-0.3 2,-0.3 0.638 75.7 132.0 76.8 15.0 44.4 -13.5 14.6 24 24 A R B -M 73 0C 98 49,-0.2 -4,-2.7 1,-0.1 -1,-0.3 -0.824 67.6 -94.0-105.4 143.6 45.1 -10.5 12.2 25 25 A L B -L 19 0B 2 47,-2.5 -6,-0.3 -2,-0.3 2,-0.1 -0.136 47.0-117.0 -50.6 136.8 45.8 -7.0 13.2 26 26 A T > - 0 0 41 -8,-2.1 4,-2.3 1,-0.1 5,-0.1 -0.493 12.8-121.9 -81.6 157.0 42.6 -4.9 13.2 27 27 A X H > S+ 0 0 12 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.846 113.1 55.4 -60.2 -42.1 42.1 -2.0 10.8 28 28 A G H > S+ 0 0 4 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.914 109.5 45.9 -58.6 -45.1 41.6 0.3 13.8 29 29 A V H > S+ 0 0 16 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.889 112.0 51.1 -69.1 -38.9 44.9 -0.7 15.4 30 30 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.929 109.9 49.8 -61.0 -49.7 46.7 -0.3 12.0 31 31 A G H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 5,-0.3 0.923 109.1 53.6 -50.6 -47.3 45.2 3.2 11.6 32 32 A N H X S+ 0 0 63 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.934 110.3 46.5 -53.6 -50.3 46.4 4.0 15.2 33 33 A H H X S+ 0 0 15 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.912 112.3 50.1 -60.4 -47.1 50.0 2.9 14.2 34 34 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.956 113.6 44.8 -57.0 -51.1 50.0 4.9 11.0 35 35 A L H X S+ 0 0 29 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.899 113.6 49.3 -65.9 -39.5 48.7 8.1 12.7 36 36 A N H X S+ 0 0 69 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.873 110.8 51.7 -62.8 -38.1 51.2 7.8 15.6 37 37 A C H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.893 106.0 53.5 -67.5 -37.5 54.0 7.2 13.1 38 38 A A H X S+ 0 0 5 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.914 111.1 47.7 -58.0 -46.7 53.1 10.3 11.2 39 39 A G H X S+ 0 0 37 -4,-1.8 4,-2.4 2,-0.2 5,-0.3 0.883 110.6 49.5 -62.2 -44.2 53.3 12.1 14.5 40 40 A F H X S+ 0 0 88 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.907 114.1 47.0 -60.2 -43.1 56.7 10.6 15.4 41 41 A H H X S+ 0 0 0 -4,-2.6 4,-0.8 2,-0.2 -2,-0.2 0.955 116.2 42.3 -68.8 -49.7 58.1 11.5 12.0 42 42 A A H ><>S+ 0 0 7 -4,-2.6 5,-2.5 -5,-0.2 6,-0.7 0.897 115.9 48.8 -62.6 -45.5 56.8 15.1 12.0 43 43 A S H ><5S+ 0 0 68 -4,-2.4 3,-1.2 1,-0.3 -2,-0.2 0.919 107.5 53.3 -69.0 -41.6 57.7 15.8 15.6 44 44 A D H 3<5S+ 0 0 119 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.734 115.2 42.4 -61.8 -24.1 61.2 14.5 15.3 45 45 A R T <<5S- 0 0 48 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.321 116.7-109.3-109.8 5.7 61.8 16.8 12.3 46 46 A G T < 5S+ 0 0 30 -3,-1.2 84,-0.4 -4,-0.4 -3,-0.2 0.784 93.1 96.4 78.4 31.2 60.1 19.9 13.8 47 47 A F < + 0 0 10 -5,-2.5 -4,-0.2 83,-0.1 -5,-0.1 0.159 57.1 111.2-133.9 22.0 56.9 20.1 11.7 48 48 A G S > S- 0 0 5 -6,-0.7 4,-2.4 -5,-0.1 3,-0.2 -0.055 87.9 -79.5 -82.5-175.8 54.5 18.4 13.9 49 49 A I H > S+ 0 0 86 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.910 125.4 57.5 -55.1 -46.1 51.5 19.7 15.9 50 50 A A H > S+ 0 0 73 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.902 110.8 42.3 -52.5 -49.3 53.7 21.1 18.7 51 51 A T H >> S+ 0 0 57 -3,-0.2 3,-0.6 1,-0.2 4,-0.6 0.950 115.2 49.3 -65.5 -51.0 55.7 23.4 16.4 52 52 A L H ><>S+ 0 0 20 -4,-2.4 5,-2.2 1,-0.2 3,-1.5 0.888 105.7 58.6 -53.7 -43.1 52.6 24.5 14.4 53 53 A N H ><5S+ 0 0 69 -4,-2.9 3,-1.5 1,-0.3 -1,-0.2 0.829 93.5 65.6 -61.6 -32.6 50.7 25.3 17.6 54 54 A E H <<5S+ 0 0 160 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.770 109.0 39.8 -61.2 -25.2 53.4 27.8 18.6 55 55 A D T <<5S- 0 0 120 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.248 125.9 -99.7-108.5 14.2 52.4 29.9 15.6 56 56 A N T < 5S+ 0 0 53 -3,-1.5 62,-3.3 1,-0.3 63,-0.5 0.715 86.4 110.6 78.2 26.8 48.7 29.3 16.0 57 57 A Y E < -B 117 0A 81 -5,-2.2 -1,-0.3 60,-0.3 2,-0.3 -0.785 40.6-174.1-115.5 165.1 48.2 26.6 13.4 58 58 A T E -B 116 0A 21 58,-1.7 58,-2.2 -2,-0.3 2,-0.4 -0.962 24.6-111.5-149.1 169.6 47.5 22.9 13.7 59 59 A W E -B 115 0A 30 -2,-0.3 2,-0.4 56,-0.2 56,-0.2 -0.837 26.1-168.6 -98.5 139.7 47.2 19.8 11.5 60 60 A V E -B 114 0A 56 54,-2.5 54,-3.1 -2,-0.4 2,-0.5 -1.000 22.2-126.5-130.5 133.8 43.8 18.1 10.8 61 61 A L E +B 113 0A 24 -2,-0.4 52,-0.2 52,-0.2 3,-0.1 -0.658 33.0 167.7 -78.1 124.7 43.4 14.7 9.2 62 62 A S E + 0 0 28 50,-3.0 140,-2.5 -2,-0.5 2,-0.3 0.814 60.7 12.1-104.0 -47.7 41.0 14.9 6.2 63 63 A R E -BC 112 201A 73 49,-1.6 49,-2.3 138,-0.2 2,-0.3 -0.989 53.0-175.2-140.1 145.6 41.4 11.6 4.4 64 64 A L E -BC 111 200A 1 136,-2.4 136,-2.7 -2,-0.3 2,-0.4 -0.982 3.1-178.0-140.6 125.9 43.0 8.2 5.0 65 65 A A E -BC 110 199A 0 45,-2.9 45,-2.7 -2,-0.3 2,-0.4 -1.000 3.6-173.8-125.9 133.3 43.2 5.3 2.4 66 66 A I E -BC 109 198A 1 132,-2.6 132,-2.3 -2,-0.4 2,-0.4 -0.977 0.8-174.4-122.8 128.4 44.8 1.9 3.4 67 67 A E E -BC 108 197A 43 41,-2.9 41,-2.6 -2,-0.4 2,-0.4 -0.991 10.9-176.8-130.9 127.8 45.3 -0.9 0.8 68 68 A L E -B 107 0A 3 128,-2.2 39,-0.3 -2,-0.4 3,-0.1 -0.951 35.8-169.6-130.7 139.4 46.6 -4.3 1.9 69 69 A D S S- 0 0 110 37,-3.4 2,-0.3 1,-0.4 38,-0.2 0.707 90.8 -13.9 -84.7 -34.7 47.6 -7.7 0.5 70 70 A E - 0 0 41 36,-1.2 -1,-0.4 126,-0.1 36,-0.0 -0.959 65.6-124.5-158.4 170.4 47.6 -9.1 4.0 71 71 A X - 0 0 17 -2,-0.3 -44,-0.0 -3,-0.1 -45,-0.0 -0.914 40.5 -93.2-118.8 144.3 47.6 -8.0 7.6 72 72 A P - 0 0 1 0, 0.0 -47,-2.5 0, 0.0 2,-0.2 -0.272 42.2-125.0 -57.3 148.3 50.2 -8.9 10.3 73 73 A Y B > -M 24 0C 101 -49,-0.2 3,-2.7 4,-0.2 -59,-0.4 -0.594 40.3 -70.8 -94.5 154.8 49.4 -12.0 12.4 74 74 A Q T 3 S+ 0 0 61 -51,-2.4 -59,-0.2 1,-0.3 -1,-0.1 -0.117 119.4 5.9 -45.1 130.3 49.3 -12.2 16.2 75 75 A Y T 3 S+ 0 0 151 -61,-3.7 -1,-0.3 1,-0.2 2,-0.2 0.355 98.0 129.7 69.6 2.6 52.8 -11.9 17.7 76 76 A E < - 0 0 39 -3,-2.7 -62,-2.5 -62,-0.1 -1,-0.2 -0.589 59.0-120.0 -82.6 146.0 54.5 -11.2 14.4 77 77 A K E +A 13 0A 146 -64,-0.2 2,-0.3 -2,-0.2 24,-0.3 -0.529 39.4 166.1 -73.0 149.4 56.9 -8.3 14.0 78 78 A F E -A 12 0A 2 -66,-2.2 -66,-3.1 -2,-0.2 2,-0.3 -0.950 18.0-146.9-153.4 168.0 56.0 -5.7 11.4 79 79 A S E -AD 11 99A 12 20,-2.5 20,-3.0 -2,-0.3 2,-0.4 -0.974 4.5-144.6-142.2 160.4 57.0 -2.2 10.5 80 80 A V E -AD 10 98A 0 -70,-2.3 -70,-2.8 -2,-0.3 2,-0.4 -0.984 9.6-165.5-122.7 132.1 55.7 1.1 9.2 81 81 A Q E +AD 9 97A 38 16,-2.5 16,-2.2 -2,-0.4 2,-0.3 -0.929 14.1 179.8-110.8 144.9 57.5 3.5 6.9 82 82 A T E +AD 8 96A 0 -74,-2.0 -74,-2.5 -2,-0.4 2,-0.3 -0.990 7.7 160.9-147.0 151.9 56.2 7.0 6.4 83 83 A W E - D 0 95A 0 12,-1.8 12,-2.5 -2,-0.3 2,-0.6 -0.972 41.9 -98.3-163.4 158.1 57.2 10.1 4.4 84 84 A V E +eD 135 94A 0 50,-0.6 52,-2.7 -78,-0.3 10,-0.2 -0.804 30.9 179.3 -86.6 121.3 55.9 13.3 3.0 85 85 A E E + 0 0 45 8,-2.5 2,-0.3 -2,-0.6 9,-0.2 0.860 65.8 1.8 -89.1 -44.2 55.0 13.1 -0.6 86 86 A N E - D 0 93A 51 7,-1.4 7,-2.3 49,-0.1 2,-0.5 -0.999 47.1-156.4-145.9 148.9 53.7 16.6 -1.2 87 87 A V E - D 0 92A 33 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.952 29.0-179.9-123.6 102.0 53.2 19.9 0.6 88 88 A Y - 0 0 126 3,-2.9 -2,-0.0 -2,-0.5 0, 0.0 -0.433 43.5 -97.0 -92.7 173.2 50.5 21.8 -1.3 89 89 A R S S+ 0 0 183 1,-0.2 3,-0.1 -2,-0.1 -1,-0.0 0.903 120.9 16.9 -59.2 -40.7 49.1 25.2 -0.4 90 90 A L S S+ 0 0 95 1,-0.2 25,-0.9 24,-0.1 2,-0.3 0.630 128.6 31.4-109.1 -17.0 46.1 23.8 1.5 91 91 A F E - F 0 114A 84 23,-0.2 -3,-2.9 33,-0.0 2,-0.4 -0.977 56.7-143.0-143.8 154.9 47.1 20.2 2.2 92 92 A T E -DF 87 113A 8 21,-2.4 21,-2.4 -2,-0.3 2,-0.6 -0.973 16.2-146.8-117.7 133.2 50.0 17.8 2.9 93 93 A D E -DF 86 112A 15 -7,-2.3 -8,-2.5 -2,-0.4 -7,-1.4 -0.912 16.8-174.9-100.0 116.7 50.0 14.3 1.5 94 94 A R E -DF 84 111A 11 17,-1.9 17,-2.4 -2,-0.6 -10,-0.2 -0.966 7.9-162.0-113.4 128.8 51.7 11.8 3.8 95 95 A N E -DF 83 110A 1 -12,-2.5 -12,-1.8 -2,-0.5 2,-0.3 -0.655 3.9-161.5-114.5 162.8 52.2 8.2 2.6 96 96 A F E -DF 82 109A 0 13,-2.6 13,-1.9 -2,-0.2 2,-0.4 -0.974 10.6-159.6-142.2 149.8 53.0 4.9 4.3 97 97 A A E -DF 81 108A 0 -16,-2.2 -16,-2.5 -2,-0.3 2,-0.5 -0.978 14.4-148.2-125.6 142.4 54.2 1.4 3.6 98 98 A V E -DF 80 107A 1 9,-2.9 8,-2.8 -2,-0.4 9,-1.3 -0.972 13.9-162.3-111.4 131.9 53.6 -1.6 5.8 99 99 A I E -DF 79 105A 13 -20,-3.0 -20,-2.5 -2,-0.5 6,-0.2 -0.936 8.7-138.7-122.2 131.0 56.3 -4.2 5.9 100 100 A D > - 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