==== 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 01-SEP-09 3IVR . COMPND 2 MOLECULE: PUTATIVE LONG-CHAIN-FATTY-ACID COA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; . AUTHOR Y.PATSKOVSKY,R.TORO,R.FOTI,M.DICKEY,J.M.SAUDER,S.K.BURLEY,S. . 787 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29023.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 554 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 84 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 98 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 . 47 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 200 25.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.5 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 0 0 0 4 2 0 2 6 3 1 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 4 7 3 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 . 3 4 1 5 2 2 2 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 2 0 0 2 2 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 3 A S > 0 0 75 0, 0.0 3,-1.7 0, 0.0 747,-0.2 0.000 360.0 360.0 360.0 -43.6 9.4 109.8 4.5 2 4 A L T 3 + 0 0 21 1,-0.3 746,-3.4 745,-0.1 769,-0.2 0.820 360.0 42.5 -52.1 -37.4 9.5 113.2 6.4 3 5 A H T 3 S+ 0 0 71 744,-0.2 2,-0.3 746,-0.1 -1,-0.3 0.252 96.3 106.7 -95.2 8.0 7.6 111.6 9.3 4 6 A D < + 0 0 41 -3,-1.7 2,-0.4 744,-0.3 153,-0.0 -0.717 39.6 179.6 -96.4 140.6 9.5 108.3 9.3 5 7 A F + 0 0 6 -2,-0.3 2,-0.2 743,-0.1 -3,-0.0 -0.971 22.4 167.4-130.6 119.5 12.1 107.1 11.8 6 8 A T >> - 0 0 6 -2,-0.4 4,-1.1 178,-0.0 3,-0.7 -0.600 55.4 -84.7-122.2 179.8 13.4 103.6 10.8 7 9 A L H 3> S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.797 126.5 64.1 -55.6 -31.3 16.3 101.3 11.8 8 10 A A H 3> S+ 0 0 2 68,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.897 100.6 50.4 -57.1 -42.4 18.4 103.3 9.3 9 11 A D H <> S+ 0 0 24 -3,-0.7 4,-2.0 1,-0.2 -1,-0.2 0.803 107.6 53.5 -69.8 -30.0 17.9 106.3 11.4 10 12 A V H X S+ 0 0 1 -4,-1.1 4,-3.0 2,-0.2 -2,-0.2 0.907 108.2 49.2 -65.9 -44.1 19.0 104.4 14.5 11 13 A Y H X S+ 0 0 3 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.906 115.1 44.4 -64.0 -40.5 22.3 103.3 12.8 12 14 A R H X S+ 0 0 88 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.859 112.8 52.3 -72.1 -36.9 22.9 106.9 11.7 13 15 A R H X S+ 0 0 48 -4,-2.0 4,-3.2 2,-0.2 5,-0.3 0.940 111.5 45.9 -60.0 -50.4 22.0 108.2 15.2 14 16 A N H X S+ 0 0 0 -4,-3.0 4,-2.2 1,-0.2 20,-0.2 0.886 111.5 51.7 -63.9 -40.7 24.4 105.7 16.8 15 17 A A H < S+ 0 0 22 -4,-2.3 -1,-0.2 18,-0.3 -2,-0.2 0.773 116.9 41.9 -62.6 -27.6 27.2 106.6 14.4 16 18 A A H < S+ 0 0 59 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.895 126.5 28.0 -86.8 -43.5 26.5 110.3 15.2 17 19 A L H < S+ 0 0 18 -4,-3.2 -3,-0.2 1,-0.2 -2,-0.2 0.823 137.8 18.8 -91.0 -34.5 26.1 110.2 19.0 18 20 A F S >< S+ 0 0 13 -4,-2.2 3,-1.1 -5,-0.3 15,-0.6 -0.296 71.4 150.7-131.2 49.4 28.2 107.1 20.0 19 21 A P T 3 S+ 0 0 25 0, 0.0 15,-2.3 0, 0.0 16,-0.4 0.827 77.1 38.9 -59.2 -37.9 30.6 106.5 17.0 20 22 A D T 3 S+ 0 0 103 13,-0.2 2,-0.1 12,-0.2 3,-0.1 0.531 93.9 102.9 -91.9 -8.9 33.5 104.9 19.0 21 23 A R S < S- 0 0 109 -3,-1.1 12,-1.9 -7,-0.2 13,-0.2 -0.413 84.0 -94.3 -72.5 153.0 31.4 102.9 21.4 22 24 A T E +A 32 0A 32 10,-0.2 10,-0.3 1,-0.2 -1,-0.1 -0.438 38.0 174.9 -67.5 133.7 31.0 99.2 20.8 23 25 A A E S+ 0 0 2 8,-3.2 204,-1.9 1,-0.4 2,-0.3 0.760 71.5 10.7 -97.5 -46.4 28.0 98.0 18.8 24 26 A F E -Ab 31 227A 2 7,-2.1 7,-2.4 202,-0.2 2,-0.6 -0.989 47.2-161.9-138.8 139.6 28.9 94.3 18.7 25 27 A M E +Ab 30 228A 41 202,-2.5 204,-2.4 -2,-0.3 2,-0.4 -0.962 36.3 164.4-114.3 105.9 31.5 91.9 20.2 26 28 A V E > -Ab 29 229A 1 3,-2.4 3,-2.1 -2,-0.6 204,-0.2 -0.992 57.7 -20.3-138.6 129.6 31.4 89.0 17.8 27 29 A D T 3 S- 0 0 106 202,-0.9 -1,-0.1 -2,-0.4 3,-0.1 0.873 125.4 -49.1 31.5 60.8 33.8 86.0 17.4 28 30 A G T 3 S+ 0 0 82 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.332 117.6 105.2 76.0 -5.9 36.7 87.9 19.2 29 31 A V E < -A 26 0A 75 -3,-2.1 -3,-2.4 2,-0.0 2,-0.4 -0.847 61.3-137.3-112.9 143.9 36.4 91.1 17.1 30 32 A R E -A 25 0A 138 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.826 14.5-169.0 -98.9 134.9 35.0 94.5 18.2 31 33 A L E -A 24 0A 8 -7,-2.4 -8,-3.2 -2,-0.4 -7,-2.1 -0.995 11.0-151.7-124.6 124.0 32.7 96.5 15.8 32 34 A T E > -A 22 0A 5 -2,-0.4 4,-2.3 -10,-0.3 -10,-0.2 -0.433 29.2-106.3 -89.1 169.4 31.9 100.1 16.7 33 35 A H H > S+ 0 0 3 -12,-1.9 4,-2.0 -15,-0.6 -18,-0.3 0.907 121.3 49.6 -60.5 -44.6 28.7 102.1 15.8 34 36 A R H > S+ 0 0 120 -15,-2.3 4,-1.8 -13,-0.2 -1,-0.2 0.928 115.1 43.5 -57.6 -48.8 30.6 104.2 13.2 35 37 A D H > S+ 0 0 75 -16,-0.4 4,-2.2 1,-0.2 -2,-0.2 0.773 109.3 57.2 -72.6 -29.0 32.1 101.0 11.6 36 38 A Y H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.920 107.8 47.2 -65.5 -44.9 28.8 99.1 11.8 37 39 A L H X S+ 0 0 22 -4,-2.0 4,-2.7 -26,-0.2 -2,-0.2 0.917 112.0 51.4 -61.2 -44.1 27.1 101.9 9.7 38 40 A A H X S+ 0 0 47 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.923 112.8 43.9 -59.7 -49.8 30.0 101.9 7.2 39 41 A R H X S+ 0 0 106 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.906 114.0 50.1 -60.7 -45.6 29.9 98.1 6.7 40 42 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.901 109.4 51.9 -62.0 -41.8 26.0 98.1 6.4 41 43 A E H X S+ 0 0 47 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.870 109.2 50.4 -61.0 -39.8 26.1 100.9 3.9 42 44 A R H X S+ 0 0 64 -4,-1.8 4,-1.7 2,-0.2 105,-1.7 0.933 113.0 44.7 -63.0 -50.3 28.6 99.0 1.7 43 45 A L H X S+ 0 0 7 -4,-2.2 4,-1.8 103,-0.2 -2,-0.2 0.811 110.0 56.5 -63.3 -33.3 26.5 95.8 1.7 44 46 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.869 105.8 49.9 -67.2 -39.9 23.3 97.8 1.1 45 47 A S H X S+ 0 0 7 -4,-1.8 4,-2.9 102,-0.2 -2,-0.2 0.884 110.3 52.3 -61.4 -40.6 24.9 99.3 -2.1 46 48 A G H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.861 108.3 48.7 -63.8 -39.0 25.8 95.7 -3.1 47 49 A L H <>S+ 0 0 0 -4,-1.8 5,-2.4 2,-0.2 -1,-0.2 0.881 112.3 48.7 -67.6 -40.4 22.2 94.5 -2.6 48 50 A L H ><5S+ 0 0 54 -4,-2.0 3,-1.7 3,-0.2 -2,-0.2 0.933 111.0 51.3 -60.8 -48.3 20.9 97.5 -4.7 49 51 A R H 3<5S+ 0 0 110 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.887 105.6 55.1 -51.9 -46.7 23.5 96.6 -7.3 50 52 A D T 3<5S- 0 0 16 -4,-2.2 -1,-0.3 95,-0.1 -2,-0.2 0.483 127.3-101.5 -68.9 -5.6 22.3 93.0 -7.3 51 53 A G T < 5 + 0 0 14 -3,-1.7 2,-0.5 1,-0.3 -3,-0.2 0.769 66.6 154.5 89.2 30.2 18.8 94.3 -8.0 52 54 A V < - 0 0 1 -5,-2.4 -1,-0.3 -6,-0.1 2,-0.2 -0.807 20.1-173.4 -88.2 125.3 17.1 94.2 -4.6 53 55 A H > - 0 0 115 -2,-0.5 3,-1.9 1,-0.1 25,-0.1 -0.647 39.7 -66.9-108.5 170.5 14.3 96.7 -4.4 54 56 A T T 3 S+ 0 0 51 1,-0.2 26,-0.3 -2,-0.2 25,-0.2 -0.335 123.2 22.7 -54.2 130.7 12.1 97.8 -1.4 55 57 A G T 3 S+ 0 0 29 24,-1.9 -1,-0.2 1,-0.3 2,-0.2 0.258 92.6 124.2 92.0 -14.1 9.8 94.9 -0.4 56 58 A D < - 0 0 35 -3,-1.9 25,-3.2 1,-0.1 -1,-0.3 -0.497 62.3-114.5 -74.0 150.3 12.1 92.1 -1.9 57 59 A R E -ij 81 103B 43 45,-0.5 47,-2.9 23,-0.2 48,-1.0 -0.669 20.5-164.8 -90.9 139.3 13.2 89.3 0.4 58 60 A V E -ij 82 105B 0 23,-3.0 25,-2.7 -2,-0.3 2,-0.3 -0.982 19.0-155.6-117.7 113.8 16.9 88.7 1.3 59 61 A A E -ij 83 106B 1 46,-2.8 48,-1.3 -2,-0.5 2,-0.4 -0.624 13.5-176.8 -93.8 146.4 17.3 85.2 2.8 60 62 A I E -ij 84 107B 1 23,-2.2 25,-3.1 -2,-0.3 2,-0.5 -0.977 12.8-173.7-142.1 127.1 19.9 83.9 5.2 61 63 A L E + j 0 108B 3 46,-2.2 48,-2.6 -2,-0.4 2,-0.3 -0.941 45.6 116.4-117.0 104.2 20.5 80.5 6.6 62 64 A S - 0 0 5 -2,-0.5 25,-0.2 23,-0.5 2,-0.1 -0.989 63.9-108.0-165.9 149.9 23.3 80.8 9.1 63 65 A Q - 0 0 39 -2,-0.3 5,-0.2 1,-0.1 168,-0.1 -0.462 68.1 -68.2 -76.1 160.2 24.4 80.6 12.7 64 66 A N S S+ 0 0 4 167,-0.4 2,-0.3 166,-0.2 -1,-0.1 -0.327 76.4 141.0 -57.6 125.6 25.0 84.0 14.5 65 67 A C > - 0 0 15 -3,-0.1 4,-1.9 165,-0.1 3,-0.3 -0.958 65.5 -94.3-155.9 169.7 28.1 85.7 13.0 66 68 A S H > S+ 0 0 8 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.800 121.0 57.1 -61.1 -30.3 29.3 89.2 12.1 67 69 A E H > S+ 0 0 56 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.909 107.5 47.3 -67.4 -42.4 28.2 88.7 8.5 68 70 A M H > S+ 0 0 2 -3,-0.3 4,-2.1 -5,-0.2 -2,-0.2 0.889 111.3 51.9 -61.5 -44.7 24.6 88.0 9.5 69 71 A I H X S+ 0 0 0 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.894 112.8 43.0 -62.3 -45.7 24.5 91.0 11.9 70 72 A E H X S+ 0 0 16 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.823 110.9 56.5 -74.2 -28.3 25.7 93.5 9.2 71 73 A L H X S+ 0 0 0 -4,-1.9 4,-3.1 2,-0.2 -2,-0.2 0.895 101.2 57.2 -64.3 -43.1 23.4 91.9 6.6 72 74 A I H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.925 110.7 44.7 -48.5 -49.7 20.4 92.6 9.0 73 75 A G H X S+ 0 0 0 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.886 111.0 52.8 -62.2 -44.5 21.5 96.3 8.9 74 76 A A H X S+ 0 0 0 -4,-2.1 4,-0.8 2,-0.2 -2,-0.2 0.913 110.1 48.3 -59.7 -47.0 22.0 96.3 5.1 75 77 A V H ><>S+ 0 0 0 -4,-3.1 5,-2.0 1,-0.2 3,-1.0 0.942 110.9 51.0 -58.2 -47.4 18.5 94.9 4.6 76 78 A A H ><5S+ 0 0 0 -4,-2.3 3,-0.9 1,-0.2 -68,-0.3 0.829 103.3 60.1 -58.0 -38.8 17.0 97.5 6.9 77 79 A L H 3<5S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.692 111.6 37.8 -66.9 -23.7 18.8 100.4 5.0 78 80 A I T <<5S- 0 0 0 -3,-1.0 -1,-0.2 -4,-0.8 -2,-0.2 0.257 111.3-113.6-111.1 8.6 17.1 99.6 1.7 79 81 A G T < 5 + 0 0 1 -3,-0.9 -24,-1.9 -4,-0.3 -3,-0.2 0.806 67.0 146.0 64.3 30.4 13.6 98.7 3.1 80 82 A A < - 0 0 0 -5,-2.0 2,-0.6 -26,-0.3 -23,-0.2 -0.340 51.4-105.4 -89.4 175.8 14.0 95.1 2.0 81 83 A I E -i 57 0B 7 -25,-3.2 -23,-3.0 -2,-0.1 2,-0.3 -0.925 24.6-140.6-114.4 118.4 12.6 92.1 3.9 82 84 A L E -ik 58 163B 0 80,-3.4 82,-2.3 -2,-0.6 -23,-0.2 -0.541 10.7-167.4 -73.6 135.4 14.9 89.8 5.9 83 85 A L E -i 59 0B 0 -25,-2.7 -23,-2.2 -2,-0.3 2,-0.6 -0.752 8.6-174.7-122.4 85.1 14.1 86.0 5.7 84 86 A P E -i 60 0B 6 0, 0.0 2,-0.4 0, 0.0 82,-0.4 -0.703 18.8-141.6 -83.6 117.7 16.2 84.5 8.5 85 87 A V - 0 0 1 -25,-3.1 2,-0.7 -2,-0.6 -23,-0.5 -0.668 12.3-119.6 -89.4 132.2 15.8 80.7 8.3 86 88 A N > - 0 0 45 -2,-0.4 3,-1.2 1,-0.1 11,-0.1 -0.585 20.6-157.8 -64.1 109.0 15.6 78.5 11.3 87 89 A Y T 3 S+ 0 0 27 -2,-0.7 -1,-0.1 1,-0.3 -24,-0.1 0.370 83.8 72.6 -76.0 3.6 18.6 76.2 11.0 88 90 A R T 3 S+ 0 0 169 2,-0.1 2,-0.3 0, 0.0 -1,-0.3 0.196 80.0 96.6 -98.6 12.4 17.0 73.6 13.3 89 91 A L S < S- 0 0 30 -3,-1.2 2,-0.0 1,-0.1 -4,-0.0 -0.708 80.1-109.4 -95.5 154.1 14.5 72.7 10.5 90 92 A N > - 0 0 79 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.230 37.7 -94.5 -74.3 172.5 15.0 69.7 8.2 91 93 A A H > S+ 0 0 57 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.764 124.8 51.2 -62.5 -27.5 15.9 70.1 4.5 92 94 A D H > S+ 0 0 128 2,-0.2 4,-2.1 1,-0.1 -1,-0.2 0.926 112.0 45.3 -73.1 -48.5 12.2 69.8 3.4 93 95 A E H > S+ 0 0 64 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.854 112.7 51.3 -62.2 -41.3 11.0 72.5 5.9 94 96 A I H X S+ 0 0 3 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.917 109.2 51.1 -61.9 -44.5 13.9 74.8 4.9 95 97 A A H X S+ 0 0 32 -4,-1.6 4,-2.3 -5,-0.2 -2,-0.2 0.892 110.9 48.9 -59.7 -42.0 13.0 74.3 1.2 96 98 A F H X S+ 0 0 52 -4,-2.1 4,-3.0 2,-0.2 -2,-0.2 0.931 111.3 48.6 -61.6 -49.2 9.4 75.3 2.1 97 99 A V H X S+ 0 0 2 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.914 113.9 46.5 -57.2 -46.4 10.5 78.4 4.1 98 100 A L H X S+ 0 0 2 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.901 116.3 44.4 -66.4 -42.4 12.7 79.6 1.3 99 101 A G H < S+ 0 0 42 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.840 113.7 50.3 -68.4 -37.2 10.1 78.9 -1.4 100 102 A D H < S+ 0 0 24 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.927 114.9 44.1 -64.9 -44.5 7.4 80.6 0.8 101 103 A G H < S- 0 0 0 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.785 91.5-155.4 -71.1 -32.4 9.6 83.7 1.3 102 104 A A < - 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