==== 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/TRANSFERASE 13-OCT-04 1XR4 . COMPND 2 MOLECULE: PUTATIVE CITRATE LYASE ALPHA CHAIN/CITRATE-ACP TR . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR J.OSIPIUK,P.QUARTEY,S.MOY,F.COLLART,A.JOACHIMIAK,MIDWEST CEN . 1012 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36710.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 692 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 149 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 71 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 228 22.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 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 5 1 2 6 2 7 3 2 2 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 11 9 6 1 2 1 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 . 7 7 1 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 4 2 0 2 0 1 1 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 0 A A 0 0 133 0, 0.0 3,-0.2 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 -41.5 16.8 37.4 90.7 2 1 A X > + 0 0 24 20,-0.3 4,-1.2 1,-0.1 3,-0.5 0.432 360.0 105.6-107.1 -3.2 15.7 40.8 89.3 3 2 A K H > S+ 0 0 150 1,-0.2 4,-1.4 2,-0.2 3,-0.3 0.820 79.5 45.9 -52.0 -45.6 12.3 39.9 87.8 4 3 A E H > S+ 0 0 171 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.831 107.7 54.4 -74.2 -34.1 10.1 41.6 90.5 5 4 A T H > S+ 0 0 26 -3,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.739 105.8 53.3 -76.5 -21.0 11.9 44.9 90.8 6 5 A V H X S+ 0 0 5 -4,-1.2 4,-2.3 -3,-0.3 -1,-0.2 0.897 107.6 51.5 -74.9 -45.3 11.6 45.6 87.0 7 6 A T H X S+ 0 0 72 -4,-1.4 4,-1.3 2,-0.2 -2,-0.2 0.935 111.7 48.3 -47.9 -51.8 7.9 45.0 87.1 8 7 A X H X S+ 0 0 50 -4,-1.9 4,-2.8 1,-0.2 3,-0.3 0.899 108.4 52.8 -61.1 -46.4 7.7 47.5 90.0 9 8 A L H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.900 108.4 51.2 -52.8 -47.9 9.8 50.1 88.1 10 9 A N H < S+ 0 0 77 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.795 116.7 41.3 -59.3 -32.4 7.5 49.8 85.1 11 10 A Q H < S+ 0 0 144 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.837 125.0 28.9 -88.9 -35.8 4.5 50.4 87.4 12 11 A Q H < S+ 0 0 130 -4,-2.8 2,-0.3 -5,-0.1 -3,-0.2 0.605 113.8 49.4-106.5 -14.0 5.8 53.1 89.8 13 12 A Y S < S- 0 0 42 -4,-2.1 2,-0.8 -5,-0.3 630,-0.1 -0.861 81.3-107.8-126.6 157.2 8.3 55.2 87.8 14 13 A V + 0 0 66 -2,-0.3 -4,-0.1 628,-0.2 -3,-0.1 -0.805 61.1 154.9 -80.9 110.3 8.6 56.9 84.4 15 14 A V - 0 0 30 -2,-0.8 2,-0.1 -5,-0.2 631,-0.0 -0.868 48.7 -81.0-137.8 161.2 11.1 54.5 82.6 16 15 A P > - 0 0 18 0, 0.0 3,-0.6 0, 0.0 645,-0.0 -0.440 55.9-103.3 -64.0 141.1 12.1 53.4 79.1 17 16 A E T 3 S+ 0 0 194 1,-0.2 -7,-0.0 -2,-0.1 644,-0.0 -0.302 96.8 27.5 -62.5 147.3 9.8 50.8 77.6 18 17 A G T 3 + 0 0 65 1,-0.2 2,-0.3 -8,-0.0 -1,-0.2 0.747 69.5 171.3 75.7 28.4 10.9 47.2 77.4 19 18 A L < - 0 0 7 -3,-0.6 -1,-0.2 -13,-0.1 985,-0.1 -0.564 9.7-173.7 -69.2 127.6 13.2 46.9 80.4 20 19 A Q - 0 0 130 -2,-0.3 985,-2.5 983,-0.3 2,-0.1 -0.934 26.1-104.9-121.0 150.2 14.2 43.3 81.0 21 20 A P B -a 1005 0A 20 0, 0.0 985,-0.2 0, 0.0 983,-0.1 -0.423 43.0 -91.6 -76.5 150.8 16.2 41.9 84.0 22 21 A Y + 0 0 60 983,-2.4 -20,-0.3 -2,-0.1 -19,-0.1 -0.174 41.5 174.8 -52.0 143.8 19.9 40.8 83.6 23 22 A Q - 0 0 145 1,-0.4 3,-0.1 -3,-0.1 -1,-0.1 0.002 53.9 -46.0-147.3 37.2 20.5 37.1 82.8 24 23 A G > - 0 0 21 1,-0.1 3,-0.6 2,-0.1 -1,-0.4 -0.177 54.3 -90.6 115.5 153.8 24.2 36.5 82.2 25 24 A V T 3 S+ 0 0 22 1,-0.2 3,-0.2 2,-0.1 -1,-0.1 0.801 123.6 37.9 -66.2 -33.0 27.3 38.0 80.4 26 25 A T T 3 S+ 0 0 55 1,-0.2 -1,-0.2 2,-0.1 3,-0.2 0.356 80.4 106.4-106.2 3.9 26.7 35.9 77.2 27 26 A A S < S+ 0 0 44 -3,-0.6 -1,-0.2 1,-0.3 -2,-0.1 0.901 104.7 15.9 -50.6 -46.9 22.8 36.0 77.0 28 27 A N S S+ 0 0 78 -4,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.269 133.8 51.1-106.5 6.2 23.0 38.5 74.1 29 28 A S > + 0 0 4 -3,-0.2 3,-3.1 1,-0.1 4,-0.3 -0.326 59.0 161.2-135.1 59.4 26.8 37.8 73.3 30 29 A P G > S+ 0 0 68 0, 0.0 3,-2.1 0, 0.0 4,-0.2 0.786 70.1 69.6 -55.2 -31.7 27.2 34.0 73.1 31 30 A W G > S+ 0 0 62 1,-0.3 3,-1.2 2,-0.2 7,-0.7 0.709 86.9 69.4 -58.3 -19.4 30.5 34.3 71.2 32 31 A L G < S+ 0 0 18 -3,-3.1 -1,-0.3 1,-0.2 -6,-0.1 0.697 81.4 73.2 -71.1 -22.0 31.9 35.5 74.5 33 32 A A G < S+ 0 0 80 -3,-2.1 2,-0.4 -4,-0.3 -1,-0.2 0.596 101.1 49.5 -62.7 -16.2 31.5 32.0 76.0 34 33 A S <> - 0 0 42 -3,-1.2 4,-1.9 -4,-0.2 -1,-0.1 -0.995 69.3-151.8-134.5 131.8 34.5 31.0 73.8 35 34 A E T 4 S+ 0 0 87 -2,-0.4 4,-0.3 1,-0.2 -1,-0.1 0.658 100.2 45.3 -85.2 -10.1 37.8 32.8 73.5 36 35 A T T >> S+ 0 0 87 2,-0.1 4,-2.7 3,-0.1 3,-0.9 0.868 109.6 55.0 -87.6 -49.7 38.4 31.6 69.9 37 36 A E H 3> S+ 0 0 92 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.902 103.5 54.5 -50.2 -47.4 34.9 32.4 68.7 38 37 A K H 3< S+ 0 0 8 -4,-1.9 -1,-0.2 -7,-0.7 -2,-0.1 0.740 118.2 35.3 -65.9 -25.6 35.0 36.1 69.8 39 38 A R H <4 S+ 0 0 36 -3,-0.9 3,-0.2 -4,-0.3 -1,-0.2 0.776 129.6 31.3 -86.5 -39.0 38.2 36.7 67.8 40 39 A R H >< S+ 0 0 120 -4,-2.7 3,-1.6 1,-0.2 -2,-0.2 0.446 78.0 110.5-110.7 0.3 37.5 34.4 64.8 41 40 A R T 3< S+ 0 0 52 -4,-2.5 -1,-0.2 -5,-0.3 -3,-0.1 0.758 78.9 55.1 -45.1 -33.8 33.7 34.4 64.3 42 41 A K T 3 S+ 0 0 1 127,-0.3 181,-2.1 -3,-0.2 -1,-0.2 0.705 81.1 109.5 -78.2 -22.2 33.9 36.5 61.0 43 42 A I E < -e 223 0B 23 -3,-1.6 2,-0.4 179,-0.2 181,-0.2 -0.272 46.7-168.8 -63.3 135.9 36.3 34.1 59.1 44 43 A C E -e 224 0B 2 179,-2.4 181,-0.6 1,-0.1 -2,-0.0 -0.999 16.3-153.0-125.6 130.1 34.9 32.1 56.2 45 44 A D S S+ 0 0 144 -2,-0.4 2,-0.3 179,-0.1 179,-0.1 0.583 80.3 21.3 -78.6 -12.5 37.0 29.3 54.6 46 45 A S S > S- 0 0 49 1,-0.1 4,-1.8 180,-0.0 3,-0.3 -0.990 74.6-118.0-152.2 154.3 35.3 29.7 51.3 47 46 A L H > S+ 0 0 22 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 0.870 115.0 58.0 -56.6 -40.0 33.4 32.3 49.2 48 47 A E H > S+ 0 0 82 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.864 103.5 51.4 -63.0 -37.2 30.4 29.9 49.2 49 48 A E H > S+ 0 0 56 -3,-0.3 4,-3.1 1,-0.2 5,-0.3 0.929 106.3 55.0 -63.7 -44.5 30.3 29.8 53.0 50 49 A A H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.901 107.5 50.4 -50.8 -43.5 30.3 33.7 53.1 51 50 A I H <>S+ 0 0 1 -4,-1.7 5,-0.9 2,-0.2 4,-0.4 0.914 113.0 44.4 -68.7 -44.0 27.3 33.8 50.8 52 51 A R H ><5S+ 0 0 163 -4,-1.8 3,-1.6 1,-0.2 -2,-0.2 0.951 115.9 46.8 -60.5 -54.0 25.3 31.3 52.9 53 52 A R H 3<5S+ 0 0 110 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.820 102.3 66.8 -58.0 -31.7 26.3 33.0 56.2 54 53 A S T 3<5S- 0 0 15 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.611 103.6-129.7 -67.0 -16.2 25.4 36.4 54.6 55 54 A G T < 5 + 0 0 43 -3,-1.6 -3,-0.1 -4,-0.4 -2,-0.1 0.494 44.1 169.7 78.3 6.2 21.7 35.4 54.5 56 55 A L < + 0 0 13 -5,-0.9 2,-0.3 1,-0.0 -1,-0.2 -0.156 6.6 178.6 -53.7 140.4 21.4 36.4 50.8 57 56 A K > - 0 0 143 31,-0.0 3,-1.5 30,-0.0 30,-0.0 -0.921 38.1 -73.3-139.6 160.4 18.1 35.3 49.1 58 57 A N T 3 S+ 0 0 94 -2,-0.3 31,-0.2 1,-0.2 3,-0.1 -0.276 116.0 29.8 -52.4 142.6 16.5 35.6 45.7 59 58 A G T 3 S+ 0 0 46 29,-1.6 -1,-0.2 1,-0.3 30,-0.1 0.332 93.4 125.7 88.1 -4.0 15.2 39.1 45.0 60 59 A X < - 0 0 58 -3,-1.5 31,-2.8 30,-0.1 2,-0.4 -0.313 61.0-112.6 -86.5 167.8 17.8 40.9 47.1 61 60 A T E -f 91 0B 17 95,-0.3 97,-2.2 29,-0.2 98,-1.6 -0.884 32.4-177.2-101.9 131.8 20.3 43.7 46.3 62 61 A I E -fg 92 159B 0 29,-2.6 31,-2.8 -2,-0.4 2,-0.3 -0.873 7.4-154.5-124.1 157.3 24.0 43.0 46.3 63 62 A S E +fg 93 160B 0 96,-2.1 98,-3.1 -2,-0.3 2,-0.3 -0.911 16.9 180.0-142.9 166.4 27.0 45.3 45.7 64 63 A F E -f 94 0B 1 29,-0.7 31,-1.6 -2,-0.3 2,-0.3 -0.923 22.6-129.9-150.4 160.3 30.6 45.9 44.6 65 64 A H - 0 0 6 96,-0.4 3,-0.3 -2,-0.3 98,-0.2 -0.843 13.2-138.0-117.6 159.3 33.1 48.8 44.3 66 65 A H > + 0 0 23 -2,-0.3 3,-2.2 1,-0.2 6,-0.1 0.209 62.5 116.9-108.4 18.3 35.1 49.5 41.3 67 66 A A T 3 S+ 0 0 4 1,-0.3 -1,-0.2 96,-0.1 3,-0.1 0.533 71.0 67.0 -65.2 -8.2 38.7 50.5 42.6 68 67 A F T > S- 0 0 1 -3,-0.3 3,-1.7 1,-0.2 163,-0.4 0.517 88.1-170.4 -90.5 -3.6 40.2 47.5 40.8 69 68 A R G X - 0 0 59 -3,-2.2 3,-1.5 1,-0.3 -1,-0.2 -0.178 59.9 -6.0 59.2-140.2 39.3 49.2 37.6 70 69 A G G 3 S+ 0 0 49 1,-0.2 -1,-0.3 -3,-0.1 30,-0.1 0.672 135.1 56.1 -60.4 -21.6 39.8 47.2 34.4 71 70 A G G < S+ 0 0 19 -3,-1.7 -1,-0.2 160,-0.1 -2,-0.2 0.201 74.0 143.6 -99.1 15.1 41.4 44.3 36.2 72 71 A D < + 0 0 12 -3,-1.5 158,-0.3 158,-0.2 4,-0.1 -0.255 21.0 173.9 -55.0 138.8 38.5 43.7 38.7 73 72 A K > + 0 0 70 156,-2.4 4,-1.9 2,-0.1 157,-0.2 0.494 61.5 78.1-121.3 -13.2 38.0 40.0 39.6 74 73 A V H > S+ 0 0 2 155,-0.9 4,-2.1 2,-0.2 5,-0.3 0.891 88.4 52.1 -75.4 -45.3 35.4 40.3 42.3 75 74 A V H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.954 117.1 38.7 -54.3 -52.5 32.2 40.9 40.3 76 75 A N H > S+ 0 0 37 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.895 115.2 52.3 -69.3 -42.6 32.7 37.9 38.0 77 76 A X H X S+ 0 0 60 -4,-1.9 4,-1.0 2,-0.2 -1,-0.2 0.846 116.3 40.0 -59.6 -39.8 34.0 35.6 40.7 78 77 A V H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.872 113.3 54.3 -79.7 -41.7 31.0 36.3 42.9 79 78 A X H X S+ 0 0 0 -4,-2.6 4,-2.1 -5,-0.3 -2,-0.2 0.884 105.7 53.6 -56.2 -45.3 28.5 36.3 40.1 80 79 A A H X S+ 0 0 40 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.906 110.4 47.0 -56.9 -46.0 29.7 32.9 39.0 81 80 A K H X S+ 0 0 47 -4,-1.0 4,-1.7 1,-0.2 -2,-0.2 0.907 111.2 49.7 -65.4 -44.3 29.1 31.5 42.5 82 81 A L H <>S+ 0 0 0 -4,-2.4 5,-2.8 2,-0.2 -1,-0.2 0.853 112.3 49.5 -65.0 -32.0 25.6 33.0 42.8 83 82 A A H ><5S+ 0 0 28 -4,-2.1 3,-1.2 3,-0.2 -2,-0.2 0.927 111.3 47.9 -68.6 -48.4 24.8 31.5 39.4 84 83 A E H 3<5S+ 0 0 144 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.707 110.3 52.8 -61.3 -28.5 26.0 28.1 40.4 85 84 A X T 3<5S- 0 0 60 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.456 118.6-115.6 -85.9 -5.0 24.1 28.3 43.7 86 85 A G T < 5 + 0 0 33 -3,-1.2 -3,-0.2 1,-0.2 2,-0.1 0.747 49.8 170.1 78.8 27.7 20.9 29.1 41.6 87 86 A F < - 0 0 25 -5,-2.8 2,-0.3 -6,-0.1 -1,-0.2 -0.469 11.8-169.6 -69.4 140.7 20.2 32.7 42.8 88 87 A R + 0 0 96 -2,-0.1 -29,-1.6 1,-0.1 24,-0.3 -0.916 52.5 15.1-129.5 154.3 17.5 34.5 40.8 89 88 A D S S+ 0 0 83 22,-2.7 24,-0.2 -2,-0.3 23,-0.2 0.663 75.4 164.7 63.6 25.2 16.1 38.0 40.4 90 89 A L E - h 0 113B 0 22,-1.9 24,-2.3 21,-0.2 25,-1.3 -0.337 36.6-129.4 -71.9 150.4 19.0 39.8 42.2 91 90 A T E -fh 61 115B 12 -31,-2.8 -29,-2.6 23,-0.2 2,-0.7 -0.911 20.4-149.2 -94.6 130.8 19.5 43.6 42.0 92 91 A L E +fh 62 116B 1 23,-3.1 25,-2.3 -2,-0.5 2,-0.3 -0.878 19.8 175.5-106.9 106.5 23.2 44.4 41.0 93 92 A A E +f 63 0B 0 -31,-2.8 -29,-0.7 -2,-0.7 2,-0.2 -0.514 13.3 159.4-112.5 58.8 24.4 47.7 42.5 94 93 A S E -f 64 0B 1 -2,-0.3 -29,-0.2 -31,-0.3 25,-0.2 -0.585 47.9-128.6 -62.3 141.9 28.0 47.7 41.5 95 94 A S S S- 0 0 1 -31,-1.6 24,-1.4 1,-0.3 2,-0.3 0.817 88.3 -1.6 -66.3 -27.2 29.2 51.3 41.7 96 95 A S - 0 0 3 22,-0.2 2,-0.4 23,-0.2 -1,-0.3 -0.963 62.1-142.2-164.8 146.7 30.5 50.8 38.1 97 96 A L - 0 0 1 23,-1.4 25,-0.3 -2,-0.3 2,-0.2 -0.938 16.3-168.2-115.7 131.3 30.8 48.2 35.4 98 97 A I > - 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