==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 27-MAY-11 3S89 . COMPND 2 MOLECULE: HYPOTHETICAL ACYL-COA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 1721 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 67656.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1148 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 130 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 213 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.4 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 . 1 0.1 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 . 113 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 153 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 456 26.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 1.8 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 8 0 4 0 4 1 3 8 0 8 0 0 0 4 0 8 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 14 2 8 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 . 6 11 11 5 3 4 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 4 0 4 0 0 0 0 4 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 0 A G > 0 0 50 0, 0.0 3,-0.9 0, 0.0 315,-0.1 0.000 360.0 360.0 360.0 138.8 -20.4 59.4 14.1 2 1 A X T 3 + 0 0 124 1,-0.2 314,-0.1 315,-0.0 315,-0.0 0.611 360.0 31.0 -62.4 -18.0 -24.2 58.9 14.4 3 2 A S T 3 S+ 0 0 92 2,-0.0 -1,-0.2 0, 0.0 2,-0.1 0.358 89.9 128.5-122.3 3.3 -23.7 56.2 17.1 4 3 A T < - 0 0 46 -3,-0.9 2,-0.4 312,-0.1 120,-0.1 -0.360 44.1-151.2 -68.1 138.4 -20.4 57.6 18.7 5 4 A Q - 0 0 107 119,-0.2 2,-0.3 118,-0.1 121,-0.1 -0.925 8.9-158.7-112.9 134.2 -20.3 58.0 22.6 6 5 A Y - 0 0 34 -2,-0.4 3,-0.5 1,-0.1 4,-0.1 -0.889 23.4-148.1-117.9 144.6 -18.2 60.7 24.3 7 6 A W S S+ 0 0 60 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.920 108.2 11.2 -67.8 -46.0 -16.8 60.9 27.9 8 7 A E S >> S+ 0 0 52 1,-0.1 4,-2.7 112,-0.1 3,-0.8 -0.750 76.4 179.2-136.2 76.8 -17.1 64.8 27.6 9 8 A E H 3> S+ 0 0 117 -3,-0.5 4,-2.2 -2,-0.3 5,-0.2 0.872 77.5 58.4 -48.2 -50.3 -19.0 65.5 24.3 10 9 A E H 34 S+ 0 0 165 1,-0.2 -1,-0.2 2,-0.2 4,-0.0 0.832 116.9 33.3 -55.3 -37.9 -18.9 69.3 24.7 11 10 A I H X4 S+ 0 0 31 -3,-0.8 3,-0.8 2,-0.2 -1,-0.2 0.893 116.5 54.1 -82.5 -45.9 -15.1 69.3 24.7 12 11 A E H 3< S+ 0 0 0 -4,-2.7 307,-1.6 1,-0.2 308,-0.6 0.727 121.8 28.9 -66.0 -26.3 -14.5 66.3 22.3 13 12 A I T 3< S+ 0 0 63 -4,-2.2 -1,-0.2 305,-0.2 -2,-0.2 0.191 88.3 142.5-118.7 15.7 -16.6 67.7 19.4 14 13 A X < - 0 0 34 -3,-0.8 305,-0.1 -5,-0.2 -3,-0.1 -0.238 61.4 -98.7 -54.4 137.6 -16.1 71.5 20.3 15 14 A S > - 0 0 44 1,-0.1 4,-2.3 4,-0.1 3,-0.3 -0.281 27.7-116.6 -59.0 147.6 -15.7 73.7 17.2 16 15 A R H > S+ 0 0 82 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.874 116.8 54.1 -50.9 -40.1 -12.1 74.5 16.1 17 16 A E H > S+ 0 0 135 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.891 112.0 40.5 -60.9 -49.8 -13.0 78.2 16.8 18 17 A K H > S+ 0 0 125 -3,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.756 113.4 56.2 -73.9 -27.8 -14.2 77.6 20.4 19 18 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.894 107.4 48.1 -67.7 -44.0 -11.4 75.2 21.0 20 19 A Q H X S+ 0 0 94 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.860 110.2 52.8 -65.2 -38.1 -8.8 77.9 20.0 21 20 A E H X S+ 0 0 129 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.889 110.9 46.9 -62.6 -42.5 -10.6 80.3 22.4 22 21 A L H X S+ 0 0 31 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.889 111.6 50.7 -67.2 -43.3 -10.3 77.7 25.2 23 22 A Q H X S+ 0 0 9 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.894 110.5 49.4 -60.9 -43.8 -6.6 77.2 24.4 24 23 A L H X S+ 0 0 39 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.890 110.6 49.2 -63.9 -44.6 -5.9 80.9 24.5 25 24 A Q H X S+ 0 0 105 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.936 116.9 42.0 -59.1 -49.1 -7.6 81.4 27.9 26 25 A R H X S+ 0 0 48 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.802 110.9 56.7 -70.9 -31.3 -5.7 78.4 29.4 27 26 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.929 109.5 45.2 -65.8 -46.6 -2.3 79.5 27.6 28 27 A K H X S+ 0 0 75 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.921 113.5 50.1 -60.6 -47.8 -2.5 83.0 29.3 29 28 A K H X S+ 0 0 64 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.883 112.3 48.6 -55.5 -43.2 -3.5 81.3 32.7 30 29 A T H X S+ 0 0 2 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.875 109.7 50.3 -67.7 -44.7 -0.4 78.9 32.3 31 30 A I H X S+ 0 0 6 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.896 111.3 49.6 -61.8 -42.5 2.1 81.8 31.5 32 31 A N H < S+ 0 0 85 -4,-2.2 4,-0.2 2,-0.2 -2,-0.2 0.864 114.7 44.1 -67.9 -34.4 0.9 83.7 34.5 33 32 A I H >< S+ 0 0 35 -4,-1.8 3,-2.5 1,-0.2 4,-0.3 0.971 111.8 51.7 -71.2 -54.0 1.3 80.6 36.8 34 33 A A H >< S+ 0 0 0 -4,-2.8 3,-1.9 1,-0.3 6,-0.4 0.745 95.4 72.4 -52.8 -30.8 4.7 79.6 35.3 35 34 A A T 3< S+ 0 0 33 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.692 90.1 60.4 -58.5 -23.1 6.0 83.2 35.9 36 35 A N T < S+ 0 0 119 -3,-2.5 -1,-0.3 -4,-0.2 -2,-0.2 0.609 86.4 92.3 -82.5 -15.3 6.0 82.3 39.7 37 36 A S S <> S- 0 0 0 -3,-1.9 4,-2.3 -4,-0.3 5,-0.2 -0.557 83.1-127.5 -77.3 145.4 8.6 79.5 39.1 38 37 A P H > S+ 0 0 85 0, 0.0 4,-1.5 0, 0.0 41,-0.2 0.909 107.8 51.1 -58.5 -38.2 12.3 80.5 39.5 39 38 A Y H > S+ 0 0 23 39,-2.8 4,-2.1 2,-0.2 40,-0.2 0.940 115.2 36.8 -63.4 -57.3 13.0 79.0 36.0 40 39 A Y H > S+ 0 0 0 -6,-0.4 4,-3.2 38,-0.3 5,-0.3 0.824 110.2 63.3 -72.4 -26.1 10.3 80.8 33.9 41 40 A K H X S+ 0 0 92 -4,-2.3 4,-1.9 -7,-0.3 -1,-0.2 0.923 110.4 39.9 -58.7 -44.7 10.7 84.0 36.0 42 41 A E H X S+ 0 0 69 -4,-1.5 4,-2.6 2,-0.2 5,-0.2 0.921 116.2 50.2 -68.9 -47.2 14.3 84.3 34.6 43 42 A V H X S+ 0 0 16 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.926 114.3 44.6 -58.1 -47.6 13.3 83.1 31.1 44 43 A F H X>S+ 0 0 10 -4,-3.2 5,-2.9 1,-0.2 4,-0.7 0.886 112.4 53.7 -66.2 -37.7 10.4 85.7 30.9 45 44 A S H <5S+ 0 0 101 -4,-1.9 3,-0.5 -5,-0.3 -2,-0.2 0.896 112.0 42.4 -63.8 -48.0 12.7 88.4 32.3 46 45 A K H <5S+ 0 0 169 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.765 120.8 41.9 -69.6 -30.8 15.5 87.9 29.7 47 46 A N H <5S- 0 0 77 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.358 110.0-115.9-102.2 9.4 13.0 87.6 26.8 48 47 A G T <5 + 0 0 51 -4,-0.7 2,-0.6 -3,-0.5 -3,-0.2 0.868 51.9 167.7 61.1 37.6 10.6 90.4 27.9 49 48 A I < + 0 0 15 -5,-2.9 -1,-0.2 -6,-0.2 2,-0.2 -0.796 7.4 165.9 -88.3 117.6 7.6 88.1 28.4 50 49 A T > - 0 0 81 -2,-0.6 3,-1.1 -5,-0.0 4,-0.4 -0.602 55.4 -89.4-118.7-179.3 4.9 90.0 30.3 51 50 A G T 3 S+ 0 0 48 1,-0.2 3,-0.1 -2,-0.2 -19,-0.1 0.645 128.9 49.3 -67.7 -15.0 1.2 89.4 31.1 52 51 A D T 3 S+ 0 0 124 1,-0.1 -1,-0.2 3,-0.0 -3,-0.0 0.412 84.7 88.2-103.6 -4.0 0.4 91.2 27.8 53 52 A S S < S+ 0 0 12 -3,-1.1 2,-0.7 1,-0.1 3,-0.2 0.840 81.1 64.6 -65.5 -34.4 2.9 89.3 25.5 54 53 A I + 0 0 3 -4,-0.4 -1,-0.1 1,-0.2 3,-0.1 -0.841 48.8 138.0 -98.2 107.6 0.2 86.6 24.7 55 54 A Q S S+ 0 0 113 -2,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.540 75.6 17.5-115.7 -23.7 -2.7 88.1 22.8 56 55 A S S > S- 0 0 43 -3,-0.2 3,-0.9 -32,-0.0 -1,-0.3 -0.906 84.4-102.3-142.8 167.6 -3.1 85.1 20.3 57 56 A L G > S+ 0 0 39 -2,-0.3 3,-1.0 1,-0.2 4,-0.2 0.743 119.7 60.9 -66.1 -23.5 -2.0 81.4 20.1 58 57 A D G > S+ 0 0 103 1,-0.2 3,-1.7 2,-0.1 -1,-0.2 0.780 87.1 73.9 -74.4 -24.2 0.8 82.5 17.6 59 58 A D G X S+ 0 0 32 -3,-0.9 3,-1.7 1,-0.3 4,-0.3 0.594 75.0 81.2 -64.2 -11.1 2.3 84.7 20.3 60 59 A I G X S+ 0 0 3 -3,-1.0 3,-2.1 1,-0.3 -1,-0.3 0.835 78.0 69.9 -63.3 -30.8 3.6 81.5 22.1 61 60 A R G < S+ 0 0 104 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.546 83.5 71.8 -64.7 -8.5 6.5 81.6 19.5 62 61 A K G < S+ 0 0 109 -3,-1.7 -1,-0.3 -4,-0.1 -2,-0.2 0.779 87.5 76.5 -73.9 -28.9 7.7 84.7 21.5 63 62 A I S < S- 0 0 1 -3,-2.1 -19,-0.1 -4,-0.3 -20,-0.0 -0.667 87.9-122.0 -85.2 133.7 8.7 82.3 24.3 64 63 A P - 0 0 46 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.263 36.6 -89.7 -69.5 164.4 11.9 80.2 23.9 65 64 A F - 0 0 44 -4,-0.1 2,-0.5 236,-0.0 236,-0.2 -0.378 29.6-133.4 -71.1 152.4 11.8 76.3 24.0 66 65 A T B -a 301 0A 1 234,-2.0 236,-2.4 233,-0.3 2,-0.2 -0.945 28.3-165.2-104.8 123.4 12.3 74.4 27.2 67 66 A T > - 0 0 39 -2,-0.5 4,-1.9 234,-0.2 5,-0.1 -0.654 35.8-114.9-105.9 166.7 14.7 71.5 26.8 68 67 A K H > S+ 0 0 27 234,-0.3 4,-3.1 -2,-0.2 5,-0.2 0.896 120.9 58.6 -62.6 -37.5 15.5 68.4 28.9 69 68 A S H > S+ 0 0 82 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.882 105.3 47.6 -57.9 -42.9 19.0 70.0 29.4 70 69 A D H > S+ 0 0 51 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.886 112.2 49.8 -65.1 -43.1 17.2 73.2 31.0 71 70 A X H >< S+ 0 0 11 -4,-1.9 3,-0.8 2,-0.2 -2,-0.2 0.942 110.3 49.5 -63.5 -45.1 15.2 70.9 33.2 72 71 A R H >< S+ 0 0 69 -4,-3.1 3,-1.2 1,-0.3 -2,-0.2 0.878 109.4 53.8 -59.6 -39.1 18.4 69.0 34.4 73 72 A A H 3< S+ 0 0 79 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.765 112.5 43.1 -66.6 -27.1 20.0 72.3 35.0 74 73 A N T 4 S+ 0 0 42 1,-0.1 3,-2.0 -2,-0.1 -2,-0.2 0.229 83.6 116.1-121.6 20.1 12.3 72.1 41.7 78 77 A G T 3< S+ 0 0 14 -4,-2.8 -39,-2.8 1,-0.3 -38,-0.3 0.719 85.7 46.4 -56.9 -25.8 13.5 75.1 39.6 79 78 A L T 3 S+ 0 0 5 -5,-0.2 2,-0.4 -3,-0.2 -1,-0.3 0.298 81.3 120.8-101.8 7.0 10.3 74.8 37.4 80 79 A V < + 0 0 15 -3,-2.0 216,-0.2 1,-0.2 -41,-0.1 -0.632 31.6 172.7 -75.2 122.8 7.9 74.5 40.3 81 80 A A + 0 0 11 214,-2.8 215,-0.2 -2,-0.4 -1,-0.2 0.705 54.0 64.3-101.9 -30.4 5.4 77.4 40.1 82 81 A G S S- 0 0 35 213,-1.8 2,-1.1 1,-0.1 213,-0.1 -0.051 100.2 -79.4 -86.3-173.5 2.9 76.4 42.8 83 82 A D >> - 0 0 66 1,-0.2 4,-3.7 2,-0.1 5,-0.6 -0.788 44.8-178.0 -92.7 92.4 3.0 76.0 46.6 84 83 A X H >5S+ 0 0 44 -2,-1.1 4,-1.6 3,-0.2 -1,-0.2 0.890 77.9 53.8 -60.8 -44.1 4.6 72.6 46.9 85 84 A K H 45S+ 0 0 93 1,-0.2 -1,-0.2 2,-0.2 504,-0.1 0.913 123.4 27.1 -59.6 -43.5 4.5 72.4 50.8 86 85 A R H 45S+ 0 0 133 1,-0.1 -2,-0.2 475,-0.1 -1,-0.2 0.831 138.7 19.8 -88.6 -39.8 0.7 73.1 50.8 87 86 A D H <5S+ 0 0 62 -4,-3.7 21,-0.6 20,-0.1 2,-0.3 0.602 88.7 109.0-115.2 -9.0 -0.5 71.8 47.5 88 87 A G E << +F 107 0B 0 -4,-1.6 19,-0.3 -5,-0.6 3,-0.1 -0.537 28.8 162.4 -73.8 122.4 2.1 69.3 46.2 89 88 A V E + 0 0 7 17,-2.9 501,-1.1 -2,-0.3 2,-0.3 0.532 57.4 28.4-117.9 -12.2 0.7 65.7 46.4 90 89 A R E -Fg 106 590B 1 16,-1.6 16,-2.8 499,-0.2 2,-0.4 -0.975 49.0-160.4-156.6 145.7 3.1 63.8 44.0 91 90 A I E -F 105 0B 0 499,-1.8 2,-0.5 -2,-0.3 14,-0.2 -0.977 8.6-167.6-120.3 131.1 6.6 63.6 42.4 92 91 A H E -F 104 0B 0 12,-2.5 12,-2.8 -2,-0.4 2,-0.3 -0.988 13.4-175.6-118.2 121.7 7.3 61.6 39.3 93 92 A S E -F 103 0B 4 -2,-0.5 10,-0.2 10,-0.2 2,-0.0 -0.943 20.5-129.7-118.8 143.5 11.0 61.1 38.6 94 93 A S - 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