==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 28-OCT-09 3A9I . COMPND 2 MOLECULE: HOMOCITRATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR T.OKADA,T.TOMITA,T.KUZUYAMA,M.NISHIYAMA . 348 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17702.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 239 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 12.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 11 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 126 36.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.0 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 0 1 0 1 0 4 2 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 2 1 2 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 2 A R 0 0 154 0, 0.0 2,-0.3 0, 0.0 205,-0.1 0.000 360.0 360.0 360.0 126.5 39.1 3.7 16.1 2 3 A E + 0 0 135 206,-0.1 2,-0.3 203,-0.1 206,-0.0 -0.803 360.0 163.3-105.9 156.0 36.5 5.9 18.0 3 4 A W - 0 0 4 -2,-0.3 2,-0.3 209,-0.0 208,-0.2 -0.960 25.3-135.9-165.7 164.5 34.0 8.1 16.2 4 5 A K E -a 211 0A 90 206,-2.4 208,-2.0 -2,-0.3 2,-0.4 -0.906 19.6-121.7-134.6 157.0 30.8 10.1 16.4 5 6 A I E -a 212 0A 0 -2,-0.3 35,-1.7 206,-0.2 2,-0.7 -0.874 9.1-158.5-104.7 135.6 27.7 10.5 14.3 6 7 A I E -ab 213 40A 0 206,-2.9 208,-2.2 -2,-0.4 2,-0.3 -0.947 20.2-147.0-103.0 104.5 26.4 13.8 12.9 7 8 A D E -ab 214 41A 0 33,-2.8 35,-3.0 -2,-0.7 208,-0.2 -0.601 18.1-177.8 -71.0 139.6 22.7 13.2 12.2 8 9 A S E > > + 0 0 0 206,-3.2 5,-2.8 -2,-0.3 3,-1.9 0.078 45.0 117.1-126.0 21.7 21.6 15.2 9.2 9 10 A T E 3 5S+ 0 0 0 205,-0.3 -1,-0.1 1,-0.3 206,-0.1 0.822 84.7 44.5 -61.0 -27.3 17.9 14.3 9.1 10 11 A L E 3 5S+ b 0 43A 1 32,-0.6 34,-2.2 3,-0.2 -1,-0.3 0.173 128.3 26.6-104.4 14.5 17.1 18.0 9.7 11 12 A R T X>5S+ 0 0 24 -3,-1.9 3,-1.3 32,-0.3 4,-0.5 0.303 136.0 23.3-132.5 -82.2 19.7 19.2 7.1 12 13 A E G >45S+ 0 0 0 -4,-0.3 3,-1.8 1,-0.3 4,-0.3 0.891 120.7 61.3 -52.5 -42.5 20.2 16.6 4.4 13 14 A G G >4 - 0 0 53 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.372 33.3-103.0 -74.1 166.9 7.2 21.1 10.9 23 24 A T H > S+ 0 0 25 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.938 127.2 51.3 -55.8 -46.2 9.0 22.7 13.9 24 25 A Q H > S+ 0 0 152 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.912 107.5 52.5 -55.0 -46.3 7.2 20.2 16.1 25 26 A D H > S+ 0 0 41 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.914 109.9 49.2 -55.3 -44.3 8.4 17.3 13.8 26 27 A K H X S+ 0 0 6 -4,-2.4 4,-3.1 2,-0.2 5,-0.2 0.920 109.9 49.7 -65.5 -43.9 12.0 18.5 14.2 27 28 A V H X S+ 0 0 26 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.914 112.1 49.2 -58.2 -43.6 11.8 18.8 18.0 28 29 A E H X S+ 0 0 80 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.915 114.0 45.7 -63.0 -43.4 10.3 15.2 18.1 29 30 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.938 114.1 47.5 -64.2 -47.3 13.1 14.0 15.8 30 31 A A H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.901 111.3 50.8 -66.7 -38.7 15.9 15.8 17.7 31 32 A K H X S+ 0 0 126 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.885 111.8 47.8 -65.9 -37.3 14.6 14.6 21.1 32 33 A A H X S+ 0 0 19 -4,-1.8 4,-2.3 -5,-0.2 -2,-0.2 0.917 111.9 49.0 -69.4 -42.1 14.5 11.0 19.9 33 34 A L H X>S+ 0 0 0 -4,-2.6 5,-2.2 2,-0.2 4,-1.1 0.860 111.0 51.7 -63.4 -35.2 18.0 11.3 18.4 34 35 A D H <5S+ 0 0 31 -4,-2.3 3,-0.3 2,-0.2 -2,-0.2 0.915 110.4 46.9 -68.5 -44.3 19.2 12.7 21.7 35 36 A E H <5S+ 0 0 80 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.873 108.2 56.9 -61.2 -38.5 17.7 9.9 23.7 36 37 A F H <5S- 0 0 1 -4,-2.3 212,-2.5 -5,-0.1 -1,-0.2 0.782 120.2-113.2 -64.2 -28.6 19.3 7.4 21.2 37 38 A G T <5 + 0 0 27 -4,-1.1 -3,-0.2 -3,-0.3 -2,-0.1 0.523 53.9 164.5 108.0 10.2 22.7 9.0 22.0 38 39 A I < - 0 0 2 -5,-2.2 -1,-0.2 1,-0.1 28,-0.1 -0.342 29.5-147.3 -60.9 137.3 23.6 10.7 18.7 39 40 A E S S+ 0 0 31 -34,-0.4 28,-2.6 27,-0.1 2,-0.3 0.840 72.6 25.8 -81.1 -33.9 26.4 13.1 19.4 40 41 A Y E -bc 6 67A 21 -35,-1.7 -33,-2.8 26,-0.3 2,-0.4 -0.960 56.5-163.0-135.8 144.3 25.7 15.9 16.8 41 42 A I E -bc 7 68A 0 26,-2.6 28,-2.5 -2,-0.3 2,-0.4 -0.964 14.6-157.5-128.9 111.3 22.5 17.1 15.1 42 43 A E E - c 0 69A 0 -35,-3.0 -32,-0.6 -2,-0.4 2,-0.3 -0.732 8.2-164.9 -94.0 135.4 23.1 19.2 12.0 43 44 A V E -b 10 0A 5 26,-2.5 28,-0.5 -2,-0.4 -32,-0.3 -0.886 33.5 -85.5-115.0 152.6 20.3 21.6 10.8 44 45 A T - 0 0 18 -34,-2.2 12,-0.1 -2,-0.3 -33,-0.1 -0.253 65.3 -82.7 -51.2 138.2 19.8 23.4 7.6 45 46 A T > - 0 0 17 1,-0.2 3,-1.9 2,-0.1 4,-0.4 -0.104 33.3-133.4 -47.9 130.2 21.7 26.7 7.5 46 47 A P T 3 S+ 0 0 3 0, 0.0 7,-0.5 0, 0.0 3,-0.4 0.697 103.6 64.3 -64.4 -16.8 19.7 29.4 9.2 47 48 A V T 3 S+ 0 0 71 1,-0.2 -2,-0.1 5,-0.1 25,-0.1 0.575 81.8 82.1 -79.7 -7.4 20.4 31.8 6.3 48 49 A A S < S- 0 0 61 -3,-1.9 -1,-0.2 1,-0.2 -3,-0.1 0.911 109.7 -29.3 -63.3 -43.0 18.4 29.6 3.9 49 50 A S > - 0 0 47 -3,-0.4 4,-2.3 -4,-0.4 -1,-0.2 -0.978 63.6 -93.7-166.9 162.2 15.0 31.0 5.0 50 51 A P H > S+ 0 0 98 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.904 126.1 48.0 -53.7 -41.1 13.1 32.6 7.9 51 52 A Q H > S+ 0 0 89 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.887 107.5 54.4 -70.0 -38.7 11.8 29.1 8.9 52 53 A S H > S+ 0 0 14 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.916 112.3 45.9 -57.7 -42.5 15.3 27.6 8.7 53 54 A R H X S+ 0 0 89 -4,-2.3 4,-2.4 -7,-0.5 -2,-0.2 0.948 112.8 48.1 -66.1 -51.2 16.5 30.3 11.1 54 55 A K H X S+ 0 0 87 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.923 113.8 48.3 -54.7 -45.5 13.5 29.9 13.4 55 56 A D H X S+ 0 0 4 -4,-3.0 4,-2.7 1,-0.2 5,-0.2 0.909 109.4 51.3 -66.0 -42.1 14.0 26.1 13.5 56 57 A A H X S+ 0 0 0 -4,-2.4 4,-2.8 -5,-0.2 -1,-0.2 0.925 110.8 50.1 -57.5 -45.1 17.8 26.3 14.1 57 58 A E H X S+ 0 0 73 -4,-2.4 4,-0.8 2,-0.2 -2,-0.2 0.904 112.4 46.3 -58.9 -47.6 17.0 28.7 17.1 58 59 A V H >< S+ 0 0 47 -4,-2.3 3,-0.6 2,-0.2 -2,-0.2 0.939 116.1 44.4 -60.0 -50.3 14.4 26.3 18.6 59 60 A L H >< S+ 0 0 2 -4,-2.7 3,-1.3 1,-0.2 5,-0.4 0.896 110.2 53.9 -66.9 -41.3 16.6 23.2 18.2 60 61 A A H 3< S+ 0 0 14 -4,-2.8 3,-0.3 1,-0.2 -1,-0.2 0.680 112.2 46.0 -65.5 -19.2 19.8 24.9 19.5 61 62 A S T << S+ 0 0 95 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.154 80.6 99.6-114.0 18.8 18.0 25.9 22.7 62 63 A L S < S- 0 0 59 -3,-1.3 -1,-0.2 -4,-0.0 -2,-0.1 0.545 90.9-120.7 -75.2 -11.9 16.2 22.6 23.5 63 64 A G + 0 0 76 -3,-0.3 -2,-0.1 1,-0.2 -3,-0.1 0.813 52.0 167.6 70.3 30.7 18.8 21.7 26.1 64 65 A L - 0 0 31 -5,-0.4 -1,-0.2 1,-0.1 4,-0.1 -0.391 43.9-134.3 -67.9 153.5 19.8 18.5 24.2 65 66 A K S S+ 0 0 177 -2,-0.1 -1,-0.1 2,-0.1 -2,-0.0 0.917 89.4 82.2 -68.5 -46.3 22.9 16.6 25.2 66 67 A A S S- 0 0 4 -36,-0.1 2,-0.5 1,-0.1 -26,-0.3 -0.215 93.1-112.4 -55.0 145.3 23.7 16.3 21.5 67 68 A K E -c 40 0A 98 -28,-2.6 -26,-2.6 21,-0.0 2,-0.6 -0.754 23.5-140.5 -85.9 128.5 25.4 19.3 20.0 68 69 A V E +c 41 0A 2 -2,-0.5 20,-2.8 -28,-0.2 21,-0.7 -0.800 32.0 172.9 -89.9 120.2 23.3 21.2 17.5 69 70 A V E -cd 42 89A 0 -28,-2.5 -26,-2.5 -2,-0.6 2,-0.2 -0.809 12.8-174.4-127.5 163.9 25.4 22.4 14.6 70 71 A T E - d 0 90A 0 19,-2.4 21,-2.4 -2,-0.3 2,-0.3 -0.782 16.2-121.9-144.1-169.6 24.9 24.1 11.2 71 72 A H E - d 0 91A 18 -28,-0.5 2,-0.3 19,-0.3 21,-0.2 -0.914 19.3-177.2-138.5 160.2 26.7 25.1 8.1 72 73 A I E - d 0 92A 1 19,-2.6 21,-2.4 -2,-0.3 2,-0.1 -0.978 32.1-106.9-148.0 158.8 27.3 28.4 6.1 73 74 A Q E - d 0 93A 115 -2,-0.3 2,-2.3 19,-0.2 6,-0.1 -0.428 59.9 -85.9 -70.4 165.1 28.9 29.6 2.9 74 75 A C S S+ 0 0 20 19,-0.6 2,-0.4 -2,-0.1 -1,-0.1 -0.453 88.5 123.3 -80.0 74.0 32.1 31.6 3.6 75 76 A R > - 0 0 142 -2,-2.3 4,-2.2 1,-0.1 5,-0.1 -0.997 62.5-139.2-136.7 137.3 30.4 34.9 4.2 76 77 A L H > S+ 0 0 71 -2,-0.4 4,-2.3 1,-0.2 5,-0.1 0.856 105.6 54.8 -66.1 -34.8 30.5 37.1 7.3 77 78 A D H > S+ 0 0 78 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.881 109.8 46.7 -68.3 -35.0 26.8 37.9 7.1 78 79 A A H > S+ 0 0 3 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.891 110.7 52.5 -68.5 -43.2 26.0 34.1 7.1 79 80 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.910 107.9 52.7 -57.7 -44.4 28.4 33.6 10.0 80 81 A K H X S+ 0 0 111 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.944 110.8 45.4 -58.3 -52.3 26.6 36.3 11.9 81 82 A V H X S+ 0 0 40 -4,-1.9 4,-1.2 1,-0.2 -2,-0.2 0.935 113.4 50.5 -57.0 -46.5 23.2 34.8 11.4 82 83 A A H ><>S+ 0 0 0 -4,-2.7 5,-0.9 1,-0.2 3,-0.7 0.932 110.2 48.8 -61.7 -46.9 24.5 31.3 12.3 83 84 A V H ><5S+ 0 0 30 -4,-2.8 3,-1.9 1,-0.2 -1,-0.2 0.922 106.9 57.7 -56.7 -44.6 26.2 32.5 15.6 84 85 A E H 3<5S+ 0 0 141 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.762 94.1 65.4 -59.9 -28.0 23.0 34.3 16.6 85 86 A T T <<5S- 0 0 9 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.694 110.2-120.6 -69.1 -18.1 20.9 31.1 16.5 86 87 A G T < 5 + 0 0 41 -3,-1.9 -18,-0.1 -4,-0.5 -3,-0.1 0.581 52.6 163.4 86.6 10.4 23.0 29.8 19.4 87 88 A V < - 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