==== 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 LIGASE 10-FEB-11 3QOV . COMPND 2 MOLECULE: PHENYLACETATE-COENZYME A LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 1710 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 68227.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1140 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 128 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 214 12.5 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 . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 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 . 113 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 152 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 454 26.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 1.9 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 4 0 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 16 0 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 10 12 4 4 4 2 0 2 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 2 2 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 51 0, 0.0 3,-0.5 0, 0.0 315,-0.1 0.000 360.0 360.0 360.0 122.9 -20.4 60.2 14.8 2 1 A X + 0 0 121 1,-0.2 314,-0.0 3,-0.0 315,-0.0 0.775 360.0 37.5 -66.5 -32.4 -24.2 59.6 15.6 3 2 A S S S+ 0 0 94 2,-0.1 -1,-0.2 0, 0.0 2,-0.2 0.400 92.4 117.1 -98.7 -1.2 -23.4 56.5 17.7 4 3 A T - 0 0 44 -3,-0.5 2,-0.4 312,-0.1 120,-0.1 -0.511 51.0-155.3 -74.8 133.1 -20.1 58.0 19.1 5 4 A Q - 0 0 111 -2,-0.2 2,-0.3 119,-0.2 121,-0.1 -0.901 6.5-157.4-111.4 138.6 -20.1 58.4 23.0 6 5 A Y - 0 0 35 -2,-0.4 3,-0.4 1,-0.1 4,-0.1 -0.908 23.5-148.1-120.6 145.6 -17.9 61.0 24.8 7 6 A W S S+ 0 0 59 -2,-0.3 2,-0.2 1,-0.3 -1,-0.1 0.916 108.2 11.5 -69.5 -45.5 -16.6 61.3 28.4 8 7 A E S >> S+ 0 0 53 1,-0.1 4,-2.6 112,-0.1 3,-1.3 -0.712 76.2 178.5-135.7 74.2 -16.8 65.2 28.1 9 8 A E H 3> S+ 0 0 117 -3,-0.4 4,-2.5 1,-0.3 5,-0.2 0.847 77.6 58.4 -47.0 -49.7 -18.8 65.9 24.8 10 9 A E H 34 S+ 0 0 167 1,-0.2 -1,-0.3 2,-0.2 -2,-0.0 0.769 117.3 33.8 -58.1 -29.8 -18.6 69.7 25.2 11 10 A I H X4 S+ 0 0 33 -3,-1.3 3,-0.8 2,-0.1 -1,-0.2 0.869 116.5 53.2 -90.0 -45.3 -14.8 69.6 25.2 12 11 A E H 3< S+ 0 0 0 -4,-2.6 307,-1.6 1,-0.2 308,-0.6 0.779 122.0 29.5 -66.7 -31.2 -14.2 66.7 22.8 13 12 A I T 3< S+ 0 0 64 -4,-2.5 -1,-0.2 305,-0.2 -3,-0.1 0.194 88.4 142.7-112.8 14.7 -16.4 68.1 19.9 14 13 A X < - 0 0 33 -3,-0.8 305,-0.1 -5,-0.2 -3,-0.1 -0.246 59.2-103.2 -55.2 135.5 -15.7 71.8 20.8 15 14 A S > - 0 0 56 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.255 24.5-116.3 -59.7 150.4 -15.4 74.1 17.7 16 15 A R H > S+ 0 0 92 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.859 117.0 56.8 -55.1 -36.1 -11.8 75.1 16.7 17 16 A E H > S+ 0 0 137 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.937 112.2 38.7 -60.2 -52.8 -12.9 78.8 17.4 18 17 A K H > S+ 0 0 100 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.799 115.1 54.8 -69.9 -31.0 -14.0 78.0 21.1 19 18 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.881 105.9 53.2 -69.8 -38.8 -10.9 75.6 21.5 20 19 A Q H X S+ 0 0 100 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.889 111.0 44.8 -62.8 -41.7 -8.6 78.5 20.4 21 20 A E H X S+ 0 0 114 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.841 112.6 51.6 -77.6 -29.1 -10.1 80.9 23.1 22 21 A L H X S+ 0 0 32 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.949 111.9 47.2 -67.4 -45.3 -9.9 78.1 25.7 23 22 A Q H X S+ 0 0 8 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.883 113.0 48.8 -60.9 -42.9 -6.2 77.5 24.8 24 23 A L H X S+ 0 0 38 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.922 111.9 48.4 -63.7 -46.9 -5.4 81.3 24.9 25 24 A Q H X S+ 0 0 101 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.942 117.2 41.8 -58.8 -48.7 -7.2 81.7 28.3 26 25 A R H X S+ 0 0 50 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.822 112.2 55.6 -71.2 -30.5 -5.3 78.7 29.8 27 26 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.914 109.0 46.2 -66.8 -45.7 -2.0 79.8 28.1 28 27 A K H X S+ 0 0 76 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.936 114.3 48.7 -60.4 -46.4 -2.1 83.3 29.7 29 28 A K H X S+ 0 0 64 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.894 110.9 50.8 -58.3 -44.8 -2.9 81.6 33.1 30 29 A T H X S+ 0 0 2 -4,-2.3 4,-3.0 2,-0.2 -1,-0.2 0.876 110.2 48.8 -63.0 -43.2 -0.0 79.1 32.7 31 30 A I H X S+ 0 0 6 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.918 111.5 49.2 -66.4 -41.7 2.5 81.9 31.9 32 31 A N H < S+ 0 0 92 -4,-2.3 4,-0.3 2,-0.2 -2,-0.2 0.895 115.8 44.0 -65.6 -38.1 1.4 83.9 35.0 33 32 A I H >< S+ 0 0 40 -4,-2.3 3,-2.3 1,-0.2 4,-0.3 0.969 111.9 51.9 -67.1 -54.5 1.7 80.8 37.2 34 33 A A H >< S+ 0 0 0 -4,-3.0 3,-2.0 1,-0.3 6,-0.4 0.752 94.8 72.1 -54.4 -31.1 5.1 79.7 35.7 35 34 A A T 3< S+ 0 0 36 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.687 88.6 63.7 -59.8 -20.0 6.5 83.3 36.4 36 35 A N T < S+ 0 0 119 -3,-2.3 -1,-0.3 -4,-0.3 -2,-0.2 0.647 85.4 90.3 -80.1 -15.9 6.5 82.3 40.1 37 36 A S S <> S- 0 0 0 -3,-2.0 4,-2.3 -4,-0.3 5,-0.2 -0.573 84.2-127.0 -79.1 145.0 9.1 79.6 39.5 38 37 A P H > S+ 0 0 83 0, 0.0 4,-1.6 0, 0.0 41,-0.2 0.899 108.2 50.6 -56.1 -39.5 12.8 80.6 39.8 39 38 A Y H > S+ 0 0 24 39,-2.5 4,-2.1 2,-0.2 40,-0.1 0.948 115.4 37.0 -66.0 -54.5 13.5 79.1 36.3 40 39 A Y H > S+ 0 0 1 -6,-0.4 4,-3.0 38,-0.3 5,-0.3 0.805 110.7 62.8 -74.4 -22.0 10.7 80.9 34.3 41 40 A K H X S+ 0 0 90 -4,-2.3 4,-1.8 -7,-0.3 -1,-0.2 0.940 110.7 39.5 -60.5 -46.6 11.1 84.1 36.4 42 41 A E H X S+ 0 0 121 -4,-1.6 4,-2.6 -5,-0.2 -2,-0.2 0.903 116.2 50.3 -67.3 -47.0 14.7 84.4 35.0 43 42 A V H X S+ 0 0 16 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.942 114.4 44.3 -57.8 -50.1 13.7 83.2 31.4 44 43 A F H <>S+ 0 0 11 -4,-3.0 5,-2.9 1,-0.2 4,-0.4 0.861 113.5 52.3 -64.8 -36.6 10.8 85.8 31.3 45 44 A S H ><5S+ 0 0 100 -4,-1.8 3,-0.6 -5,-0.3 -2,-0.2 0.901 111.9 44.1 -65.8 -45.8 13.1 88.5 32.7 46 45 A K H 3<5S+ 0 0 152 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.697 120.0 41.9 -72.5 -22.3 15.9 88.0 30.1 47 46 A N T 3<5S- 0 0 78 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.283 109.7-114.7-111.9 12.0 13.4 87.7 27.2 48 47 A G T < 5 + 0 0 53 -3,-0.6 2,-0.7 -4,-0.4 -3,-0.2 0.849 54.3 164.8 58.5 39.0 11.0 90.6 28.2 49 48 A I < + 0 0 15 -5,-2.9 -1,-0.2 -6,-0.2 2,-0.2 -0.835 9.6 159.2 -91.7 114.7 8.1 88.2 28.7 50 49 A T > - 0 0 88 -2,-0.7 3,-0.8 -5,-0.0 4,-0.4 -0.528 58.6 -83.1-120.7-173.0 5.4 90.1 30.7 51 50 A G T 3 S+ 0 0 48 1,-0.2 3,-0.1 -2,-0.2 -19,-0.1 0.642 129.2 48.6 -70.5 -17.4 1.6 89.8 31.3 52 51 A D T 3 S+ 0 0 132 1,-0.1 -1,-0.2 3,-0.0 -3,-0.0 0.438 87.2 86.8-101.2 -5.0 0.9 91.7 28.0 53 52 A S S < S+ 0 0 12 -3,-0.8 2,-0.7 1,-0.2 3,-0.2 0.808 82.6 60.9 -66.5 -34.1 3.4 89.5 25.8 54 53 A I + 0 0 6 -4,-0.4 -1,-0.2 1,-0.2 3,-0.1 -0.874 50.4 136.7-103.6 108.4 0.7 86.8 25.1 55 54 A Q S S+ 0 0 111 -2,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.501 75.9 22.4-118.9 -21.6 -2.3 88.3 23.2 56 55 A S S S- 0 0 45 -3,-0.2 3,-0.5 -32,-0.0 -1,-0.3 -0.883 84.2-106.9-138.7 168.1 -2.7 85.4 20.7 57 56 A L S > S+ 0 0 40 -2,-0.3 3,-1.3 1,-0.2 4,-0.2 0.789 118.7 61.3 -68.1 -29.2 -1.6 81.7 20.5 58 57 A D G > S+ 0 0 105 1,-0.2 3,-1.7 2,-0.1 -1,-0.2 0.800 88.3 72.8 -68.2 -27.5 1.1 82.7 17.9 59 58 A D G > S+ 0 0 31 -3,-0.5 3,-1.8 1,-0.3 4,-0.3 0.584 74.9 81.5 -61.7 -14.4 2.7 85.0 20.6 60 59 A I G X S+ 0 0 2 -3,-1.3 3,-1.9 1,-0.3 -1,-0.3 0.811 77.4 71.1 -61.1 -29.3 3.9 81.8 22.5 61 60 A R G < S+ 0 0 112 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.546 82.0 72.3 -68.7 -5.2 6.9 81.8 19.9 62 61 A K G < S+ 0 0 110 -3,-1.8 -1,-0.3 -9,-0.1 -2,-0.2 0.760 86.4 78.2 -74.8 -27.7 8.2 84.8 21.8 63 62 A I S < S- 0 0 1 -3,-1.9 -19,-0.1 -4,-0.3 -20,-0.0 -0.682 88.0-120.5 -85.8 133.1 9.2 82.5 24.7 64 63 A P - 0 0 48 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.175 37.7 -91.2 -65.4 165.0 12.4 80.3 24.3 65 64 A F - 0 0 44 -4,-0.1 2,-0.5 236,-0.0 236,-0.2 -0.427 28.3-130.0 -74.2 154.6 12.1 76.5 24.4 66 65 A T B -a 301 0A 1 234,-2.4 236,-2.5 233,-0.3 2,-0.2 -0.947 30.9-166.6-101.8 120.8 12.5 74.5 27.6 67 66 A T > - 0 0 40 -2,-0.5 4,-1.6 234,-0.2 5,-0.1 -0.624 34.9-114.8-103.8 166.9 15.0 71.7 27.1 68 67 A K H > S+ 0 0 31 234,-0.3 4,-2.7 -2,-0.2 5,-0.2 0.904 118.4 59.0 -65.1 -38.8 15.8 68.6 29.2 69 68 A S H > S+ 0 0 80 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.887 105.1 49.3 -55.3 -44.7 19.3 70.1 29.7 70 69 A D H > S+ 0 0 50 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.884 111.0 49.7 -60.7 -43.8 17.6 73.2 31.4 71 70 A X H >< S+ 0 0 12 -4,-1.6 3,-1.1 2,-0.2 -2,-0.2 0.934 110.5 49.1 -64.3 -44.5 15.5 71.0 33.6 72 71 A R H >< S+ 0 0 63 -4,-2.7 3,-1.2 1,-0.3 -1,-0.2 0.846 108.4 55.0 -62.0 -37.3 18.6 68.9 34.7 73 72 A A H 3< S+ 0 0 77 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.668 111.8 44.0 -68.6 -21.5 20.4 72.2 35.5 74 73 A N T 4 S+ 0 0 43 1,-0.1 3,-1.9 -2,-0.1 -2,-0.2 0.263 83.0 115.8-122.5 21.7 12.7 72.1 42.1 78 77 A G T 3< S+ 0 0 14 -4,-2.8 -39,-2.5 1,-0.3 -38,-0.3 0.719 86.1 44.8 -58.7 -25.6 13.9 75.1 40.0 79 78 A L T 3 S+ 0 0 7 -5,-0.3 2,-0.4 -3,-0.2 -1,-0.3 0.357 81.2 121.9-103.2 8.3 10.7 74.9 37.8 80 79 A V < + 0 0 15 -3,-1.9 216,-0.2 1,-0.2 -41,-0.1 -0.588 30.8 172.5 -75.0 120.7 8.2 74.5 40.8 81 80 A A + 0 0 13 214,-2.7 215,-0.2 -2,-0.4 -1,-0.2 0.709 53.4 66.0 -98.9 -33.6 5.8 77.5 40.5 82 81 A G S S- 0 0 34 213,-2.1 2,-1.1 1,-0.1 213,-0.1 -0.063 101.0 -80.4 -82.9-174.9 3.2 76.5 43.2 83 82 A D >> - 0 0 87 1,-0.2 4,-3.3 2,-0.1 5,-0.6 -0.794 46.8-177.4 -90.7 94.7 3.4 76.2 47.0 84 83 A X H >5S+ 0 0 44 -2,-1.1 4,-1.7 3,-0.2 -1,-0.2 0.909 76.3 53.1 -65.0 -44.1 5.0 72.8 47.3 85 84 A K H 45S+ 0 0 144 1,-0.2 -1,-0.2 2,-0.2 497,-0.1 0.912 123.1 28.3 -59.3 -44.5 5.0 72.5 51.1 86 85 A R H 45S+ 0 0 136 1,-0.1 -2,-0.2 468,-0.1 -1,-0.2 0.896 139.0 18.1 -84.9 -46.1 1.2 73.3 51.3 87 86 A D H <5S+ 0 0 58 -4,-3.3 21,-0.6 467,-0.1 2,-0.3 0.582 90.4 107.8-109.7 -9.6 -0.2 72.0 48.0 88 87 A G E << +E 107 0B 0 -4,-1.7 19,-0.3 -5,-0.6 3,-0.1 -0.555 31.2 163.4 -72.8 123.9 2.4 69.6 46.6 89 88 A V E + 0 0 7 17,-2.9 494,-1.4 -2,-0.3 2,-0.3 0.529 55.7 28.7-120.3 -12.2 1.1 66.0 46.9 90 89 A R E -Ef 106 583B 1 16,-1.6 16,-2.6 492,-0.2 2,-0.4 -0.976 49.4-159.6-155.7 145.4 3.4 63.9 44.4 91 90 A I E -E 105 0B 0 492,-1.6 2,-0.5 -2,-0.3 14,-0.2 -0.983 6.2-166.4-118.3 128.2 6.8 63.7 42.8 92 91 A H E -E 104 0B 0 12,-2.5 12,-2.7 -2,-0.4 2,-0.3 -0.979 17.2-172.4-113.8 114.5 7.5 61.7 39.6 93 92 A S E -E 103 0B 6 -2,-0.5 10,-0.2 10,-0.2 2,-0.0 -0.881 18.9-127.1-108.8 141.8 11.3 61.3 39.1 94 93 A S - 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