==== 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 06-NOV-06 2E21 . COMPND 2 MOLECULE: TRNA(ILE)-LYSIDINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR M.KURATANI,Y.YOSHIKAWA,S.SEKINE,T.ISHII,R.SHIBATA,Y.BESSHO, . 1259 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57256.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 955 75.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 81 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 4.8 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.0 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 . 68 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 127 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 557 44.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 2.5 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 3 7 2 7 4 1 4 0 5 4 5 1 5 0 0 1 3 0 0 0 0 0 0 1 1 0 2 RESIDUES PER ALPHA HELIX . 2 4 4 0 7 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 PARALLEL BRIDGES PER LADDER . 2 8 7 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 3 4 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 1 A M 0 0 126 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 160.7 -70.9 2.8 9.1 2 2 A N > - 0 0 63 1,-0.1 4,-2.4 178,-0.0 3,-0.3 -0.558 360.0 -94.1 -98.7 167.3 -70.3 5.4 11.8 3 3 A P H > S+ 0 0 31 0, 0.0 4,-1.2 0, 0.0 177,-0.2 0.737 122.0 58.9 -51.8 -24.9 -68.6 4.9 15.2 4 4 A E H >> S+ 0 0 51 2,-0.2 4,-2.4 1,-0.2 3,-0.5 0.979 109.3 40.5 -70.3 -53.0 -71.8 4.1 16.9 5 5 A S H 3> S+ 0 0 40 -3,-0.3 4,-3.1 1,-0.2 5,-0.4 0.921 107.0 64.5 -58.6 -46.3 -72.7 1.2 14.7 6 6 A R H 3X S+ 0 0 79 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.868 113.6 33.0 -47.2 -41.6 -69.1 -0.1 14.7 7 7 A V H S- 0 0 13 154,-0.2 4,-3.0 1,-0.1 -1,-0.4 -0.254 83.9 -89.3 -80.6 173.9 -63.0 6.1 32.0 35 35 A V H > S+ 0 0 15 154,-0.5 4,-4.6 1,-0.2 5,-0.4 0.923 124.7 54.8 -49.9 -56.2 -64.1 5.8 28.4 36 36 A D H > S+ 0 0 35 1,-0.2 4,-3.9 2,-0.2 -1,-0.2 0.921 114.9 40.7 -42.7 -56.1 -64.7 2.1 28.5 37 37 A S H > S+ 0 0 5 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.898 117.0 49.2 -62.0 -42.2 -67.1 2.5 31.4 38 38 A V H X S+ 0 0 0 -4,-3.0 4,-3.1 2,-0.2 -2,-0.2 0.973 117.2 40.4 -62.8 -52.8 -68.6 5.6 29.9 39 39 A V H X S+ 0 0 0 -4,-4.6 4,-3.6 2,-0.2 5,-0.2 0.920 113.2 54.8 -62.7 -42.8 -69.1 3.9 26.6 40 40 A L H X S+ 0 0 0 -4,-3.9 4,-3.6 -5,-0.4 5,-0.2 0.952 113.6 42.5 -53.6 -50.1 -70.2 0.6 28.2 41 41 A T H X S+ 0 0 0 -4,-2.7 4,-3.1 2,-0.2 5,-0.3 0.941 113.3 50.8 -60.9 -52.0 -72.8 2.6 30.2 42 42 A D H X S+ 0 0 4 -4,-3.1 4,-1.6 -5,-0.2 -2,-0.2 0.960 115.7 44.6 -50.6 -53.8 -73.9 4.6 27.2 43 43 A V H >X S+ 0 0 0 -4,-3.6 4,-0.9 1,-0.2 3,-0.5 0.939 113.8 46.9 -57.6 -53.8 -74.2 1.4 25.2 44 44 A L H 3X S+ 0 0 0 -4,-3.6 4,-0.6 1,-0.3 3,-0.5 0.841 110.8 53.7 -60.3 -31.4 -76.0 -0.6 27.9 45 45 A L H 3< S+ 0 0 50 -4,-3.1 4,-0.3 -5,-0.2 -1,-0.3 0.836 106.6 52.8 -70.9 -29.1 -78.4 2.4 28.4 46 46 A K H << S+ 0 0 87 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.629 119.1 34.8 -78.5 -13.5 -79.1 2.3 24.7 47 47 A L H X S+ 0 0 16 -4,-0.9 4,-2.9 -3,-0.5 5,-0.4 0.289 79.3 123.4-120.9 5.2 -80.0 -1.4 24.9 48 48 A K T <>S+ 0 0 56 -4,-0.6 5,-2.6 1,-0.3 -2,-0.1 0.843 87.9 29.4 -31.3 -59.2 -81.5 -1.3 28.3 49 49 A N T >45S+ 0 0 139 -4,-0.3 3,-2.0 3,-0.2 -1,-0.3 0.896 112.2 64.9 -74.6 -42.0 -84.8 -2.8 27.0 50 50 A Y T 345S+ 0 0 146 1,-0.3 -2,-0.2 -4,-0.1 -1,-0.2 0.882 111.5 38.2 -47.7 -41.2 -83.2 -4.7 24.2 51 51 A F T 3<5S- 0 0 9 -4,-2.9 -1,-0.3 -7,-0.2 -28,-0.3 0.412 113.6-121.5 -91.1 -1.3 -81.5 -6.8 26.9 52 52 A S T < 5 + 0 0 64 -3,-2.0 2,-0.3 -5,-0.4 -3,-0.2 0.856 49.9 166.6 63.7 40.0 -84.5 -6.8 29.1 53 53 A L < - 0 0 7 -5,-2.6 -1,-0.2 -6,-0.2 -27,-0.2 -0.665 30.8-159.1 -85.7 138.1 -82.8 -5.1 32.1 54 54 A K S S+ 0 0 134 -29,-3.8 2,-0.3 1,-0.3 -28,-0.2 0.680 79.0 2.4 -88.5 -18.7 -85.1 -3.8 34.8 55 55 A E E -a 26 0A 30 -30,-1.5 -28,-2.7 -7,-0.1 2,-0.5 -0.930 55.7-156.2-168.2 140.7 -82.4 -1.5 36.0 56 56 A V E -a 27 0A 9 -2,-0.3 30,-0.5 -30,-0.2 2,-0.3 -0.991 24.7-177.7-122.4 122.1 -78.8 -0.5 35.2 57 57 A A E -a 28 0A 0 -30,-2.8 -28,-3.7 -2,-0.5 2,-0.3 -0.867 21.6-126.5-123.2 155.9 -76.8 0.9 38.1 58 58 A L E -ac 29 87A 0 28,-3.3 30,-2.0 -2,-0.3 2,-0.3 -0.710 15.9-171.8 -99.1 149.9 -73.3 2.3 38.5 59 59 A A E -ac 30 88A 3 -30,-1.4 -28,-1.0 -2,-0.3 2,-0.4 -0.812 9.3-177.6-142.9 94.8 -70.8 1.1 41.1 60 60 A H E - c 0 89A 11 28,-0.7 30,-0.6 -2,-0.3 2,-0.6 -0.791 11.7-154.3 -97.3 138.0 -67.7 3.3 41.4 61 61 A F E - c 0 90A 9 -2,-0.4 2,-0.8 -30,-0.3 30,-0.2 -0.956 6.3-148.2-116.7 120.0 -64.9 2.3 43.7 62 62 A N E - c 0 91A 1 28,-2.9 30,-0.9 -2,-0.6 32,-0.2 -0.773 10.1-170.8 -86.1 109.7 -62.6 5.0 45.0 63 63 A H - 0 0 63 -2,-0.8 31,-1.5 28,-0.1 32,-0.5 0.812 26.6-139.0 -70.0 -31.0 -59.3 3.4 45.5 64 64 A M S S+ 0 0 71 29,-0.1 31,-0.5 30,-0.1 3,-0.1 0.986 71.1 108.2 66.0 60.4 -57.9 6.4 47.3 65 65 A L + 0 0 31 1,-0.3 2,-0.2 29,-0.1 3,-0.0 0.547 66.3 53.3-126.8 -53.4 -54.5 6.3 45.6 66 66 A R S S- 0 0 52 1,-0.1 -1,-0.3 4,-0.0 -2,-0.1 -0.509 74.6-133.7 -86.6 156.9 -54.6 9.3 43.3 67 67 A E S > S+ 0 0 90 1,-0.2 3,-1.5 -2,-0.2 4,-0.4 0.890 111.7 55.3 -73.7 -39.6 -55.4 12.8 44.4 68 68 A S T 3> S+ 0 0 15 1,-0.3 4,-2.9 2,-0.2 3,-0.4 0.799 80.8 89.9 -60.4 -31.6 -57.7 13.1 41.3 69 69 A A H 3> S+ 0 0 11 1,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.685 87.0 55.3 -40.1 -20.8 -59.5 9.9 42.6 70 70 A E H <> S+ 0 0 83 -3,-1.5 4,-2.5 2,-0.2 -1,-0.3 0.953 105.6 44.0 -79.7 -58.0 -61.6 12.5 44.4 71 71 A R H > S+ 0 0 155 -3,-0.4 4,-2.3 -4,-0.4 -2,-0.2 0.876 113.5 58.6 -55.0 -34.1 -62.7 14.6 41.4 72 72 A D H X S+ 0 0 24 -4,-2.9 4,-2.5 2,-0.2 5,-0.3 0.947 103.3 47.4 -60.0 -52.9 -63.2 11.2 39.8 73 73 A E H X S+ 0 0 11 -4,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.950 114.4 48.8 -54.4 -47.5 -65.7 10.0 42.4 74 74 A E H X S+ 0 0 93 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.851 108.3 54.9 -60.9 -34.6 -67.5 13.4 42.0 75 75 A F H X S+ 0 0 22 -4,-2.3 4,-3.9 -5,-0.2 -1,-0.2 0.952 108.7 46.1 -62.8 -51.0 -67.4 12.9 38.2 76 76 A C H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.826 110.4 54.7 -62.1 -32.3 -69.2 9.5 38.4 77 77 A K H X S+ 0 0 67 -4,-1.9 4,-1.3 -5,-0.3 -1,-0.2 0.877 114.7 40.2 -68.2 -36.8 -71.6 11.0 40.8 78 78 A E H X S+ 0 0 92 -4,-1.8 4,-3.3 2,-0.2 5,-0.3 0.950 114.8 51.3 -74.4 -50.4 -72.4 13.7 38.3 79 79 A F H X S+ 0 0 6 -4,-3.9 4,-1.6 1,-0.3 -2,-0.2 0.936 110.0 50.9 -48.6 -54.7 -72.3 11.4 35.3 80 80 A A H <>S+ 0 0 0 -4,-2.8 5,-3.8 1,-0.2 4,-0.4 0.862 112.8 45.6 -53.2 -41.2 -74.7 9.1 37.1 81 81 A K H ><5S+ 0 0 160 -4,-1.3 3,-0.9 2,-0.2 -1,-0.2 0.882 106.2 58.0 -72.0 -38.7 -77.0 12.1 37.8 82 82 A E H 3<5S+ 0 0 136 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.836 115.7 39.4 -59.3 -28.3 -76.7 13.3 34.2 83 83 A R T 3<5S- 0 0 69 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.490 110.3-122.4 -98.5 -5.7 -78.1 9.8 33.3 84 84 A N T < 5 + 0 0 156 -3,-0.9 2,-0.3 -4,-0.4 -3,-0.2 0.901 62.4 153.5 62.3 39.6 -80.6 9.6 36.2 85 85 A M < - 0 0 18 -5,-3.8 2,-0.3 -6,-0.1 -1,-0.2 -0.787 51.1-118.5-105.8 146.1 -78.8 6.5 37.3 86 86 A K - 0 0 106 -30,-0.5 -28,-3.3 -2,-0.3 2,-0.4 -0.616 38.0-171.7 -78.8 135.4 -78.4 4.9 40.7 87 87 A I E -c 58 0A 45 -2,-0.3 2,-0.6 -30,-0.2 -28,-0.2 -0.992 19.5-153.4-134.5 142.0 -74.8 4.8 41.7 88 88 A F E -c 59 0A 33 -30,-2.0 -28,-0.7 -2,-0.4 2,-0.2 -0.915 16.7-164.3-116.8 103.6 -73.0 3.2 44.6 89 89 A V E -c 60 0A 60 -2,-0.6 2,-0.3 -30,-0.2 -28,-0.2 -0.492 3.8-166.9 -83.6 155.9 -69.8 5.0 45.6 90 90 A G E -c 61 0A 11 -30,-0.6 -28,-2.9 -2,-0.2 2,-0.3 -0.844 9.7-163.9-152.7 112.6 -67.2 3.3 47.8 91 91 A K E +c 62 0A 101 -2,-0.3 2,-0.3 -30,-0.2 -28,-0.1 -0.678 21.4 162.8 -89.3 145.9 -64.2 4.7 49.6 92 92 A E - 0 0 75 -30,-0.9 2,-2.2 -2,-0.3 3,-0.3 -0.931 46.3-117.3-164.3 139.9 -61.6 2.3 50.9 93 93 A D >>> + 0 0 88 -2,-0.3 4,-2.3 1,-0.2 5,-1.1 -0.523 40.8 167.0 -78.8 74.2 -58.0 2.6 52.0 94 94 A V H 3>5S+ 0 0 0 -2,-2.2 4,-0.8 -31,-1.5 -1,-0.2 0.976 78.2 55.1 -51.7 -56.7 -56.6 0.4 49.2 95 95 A R H 345S+ 0 0 119 -31,-0.5 -1,-0.3 -32,-0.5 -2,-0.1 0.750 117.8 35.8 -41.8 -42.3 -53.1 1.6 50.2 96 96 A A H <45S+ 0 0 51 -3,-0.6 4,-0.3 1,-0.1 -2,-0.2 0.922 118.9 41.5 -76.8 -64.8 -53.8 0.4 53.9 97 97 A F H >X5S+ 0 0 63 -4,-2.3 3,-2.0 2,-0.1 4,-1.1 0.835 107.0 133.9 -50.4 -25.5 -55.9 -2.9 53.7 98 98 A A T 3<4 S+ 0 0 100 1,-0.3 3,-1.1 5,-0.2 -1,-0.3 0.679 100.9 120.1 59.7 19.8 -51.1 -5.4 51.1 100 100 A E T <4 S+ 0 0 131 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.655 85.2 54.6 -88.1 -13.7 -51.0 -5.6 54.9 101 101 A N T 3< S- 0 0 76 -4,-1.1 -1,-0.3 2,-0.2 -2,-0.2 0.179 134.2-106.2-101.5 15.2 -52.6 -8.7 53.5 102 102 A R S < S+ 0 0 219 -3,-1.1 2,-0.2 -4,-0.2 -2,-0.2 0.990 76.6 117.6 57.2 83.2 -49.4 -9.1 51.4 103 103 A M - 0 0 29 -4,-0.1 5,-0.3 -5,-0.0 -2,-0.2 -0.792 68.3 -91.7-177.3 128.6 -50.5 -8.1 47.9 104 104 A S > - 0 0 52 -2,-0.2 4,-2.8 1,-0.1 5,-0.3 0.060 45.6-106.5 -39.0 150.3 -49.6 -5.5 45.2 105 105 A L H > S+ 0 0 68 1,-0.2 4,-3.6 2,-0.2 5,-0.2 0.913 124.9 51.4 -48.3 -45.5 -51.8 -2.4 45.4 106 106 A E H > S+ 0 0 81 2,-0.2 4,-3.9 1,-0.2 5,-0.3 0.984 107.6 49.9 -54.7 -63.8 -53.4 -3.7 42.2 107 107 A E H > S+ 0 0 115 1,-0.3 4,-2.9 2,-0.2 -1,-0.2 0.878 116.6 43.2 -40.6 -50.7 -54.1 -7.2 43.7 108 108 A A H X S+ 0 0 0 -4,-2.8 4,-3.6 -5,-0.3 5,-0.3 0.918 114.0 49.0 -65.1 -46.8 -55.6 -5.5 46.8 109 109 A G H X S+ 0 0 6 -4,-3.6 4,-3.1 -5,-0.3 5,-0.2 0.912 112.3 50.0 -59.4 -42.6 -57.6 -2.9 44.7 110 110 A R H X S+ 0 0 110 -4,-3.9 4,-2.7 -5,-0.2 5,-0.4 0.982 114.4 45.0 -57.3 -56.6 -58.8 -5.8 42.6 111 111 A F H X S+ 0 0 113 -4,-2.9 4,-2.6 -5,-0.3 -2,-0.2 0.951 116.9 43.0 -51.0 -61.8 -59.8 -7.7 45.7 112 112 A L H X S+ 0 0 2 -4,-3.6 4,-3.6 2,-0.2 -1,-0.2 0.885 115.5 50.4 -54.6 -43.8 -61.5 -4.7 47.4 113 113 A R H X S+ 0 0 73 -4,-3.1 4,-3.5 -5,-0.3 -2,-0.2 0.995 116.4 37.9 -59.6 -65.3 -63.2 -3.6 44.2 114 114 A Y H X S+ 0 0 43 -4,-2.7 4,-3.0 2,-0.2 -1,-0.2 0.783 116.8 54.4 -58.4 -26.6 -64.7 -6.9 43.3 115 115 A K H X S+ 0 0 78 -4,-2.6 4,-2.5 -5,-0.4 -1,-0.2 0.979 112.1 43.6 -67.1 -54.0 -65.3 -7.5 47.0 116 116 A F H X S+ 0 0 16 -4,-3.6 4,-2.7 2,-0.2 -2,-0.2 0.879 116.9 46.6 -54.5 -45.2 -67.2 -4.2 47.1 117 117 A L H X S+ 0 0 0 -4,-3.5 4,-3.1 2,-0.2 -1,-0.2 0.962 113.2 47.2 -64.3 -51.8 -68.9 -5.0 43.8 118 118 A K H X S+ 0 0 103 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.831 112.2 54.3 -59.4 -30.1 -69.9 -8.5 45.0 119 119 A E H X S+ 0 0 85 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.954 109.9 43.6 -67.4 -50.8 -71.0 -6.8 48.2 120 120 A I H X S+ 0 0 20 -4,-2.7 4,-2.4 1,-0.2 5,-0.3 0.902 111.6 56.0 -61.3 -41.0 -73.3 -4.4 46.3 121 121 A L H X>S+ 0 0 8 -4,-3.1 5,-2.6 2,-0.2 4,-0.5 0.898 114.7 37.4 -58.2 -44.8 -74.5 -7.2 44.1 122 122 A E H <5S+ 0 0 120 -4,-1.9 3,-0.3 3,-0.2 -2,-0.2 0.959 119.8 44.3 -73.7 -53.9 -75.6 -9.3 47.1 123 123 A S H <5S+ 0 0 80 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.922 124.0 33.1 -59.5 -48.3 -76.9 -6.6 49.4 124 124 A E H <5S- 0 0 109 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.485 113.3-112.7 -90.9 -1.2 -78.9 -4.7 46.8 125 125 A G T <5 + 0 0 37 -4,-0.5 2,-0.4 -3,-0.3 -3,-0.2 0.999 49.1 165.7 71.8 73.2 -79.9 -7.7 44.7 126 126 A F < - 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