==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 17-AUG-09 3IPL . COMPND 2 MOLECULE: 2-SUCCINYLBENZOATE--COA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS . AUTHOR Y.PATSKOVSKY,R.TORO,M.DICKEY,S.CHANG,J.M.SAUDER,S.K.BURLEY, . 1247 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52975.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 851 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 118 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 172 13.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 2 0.2 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 . 102 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 304 24.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 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 4 0 3 0 3 4 10 2 3 3 3 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 12 3 14 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 PARALLEL BRIDGES PER LADDER . 5 8 4 6 8 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 5 0 0 3 6 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 L 0 0 148 0, 0.0 126,-0.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 138.5 90.7 44.5 39.0 2 2 A D - 0 0 78 124,-0.1 124,-0.1 1,-0.1 5,-0.0 -0.644 360.0 -99.5 -93.2 146.6 89.3 42.6 42.0 3 3 A F > - 0 0 8 -2,-0.3 4,-2.5 1,-0.1 5,-0.1 -0.303 29.8-124.9 -54.1 141.7 87.0 39.6 42.1 4 4 A W H > S+ 0 0 29 2,-0.2 4,-1.8 1,-0.2 -1,-0.1 0.835 111.0 49.1 -61.7 -38.4 83.4 40.4 42.6 5 5 A L H > S+ 0 0 5 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.894 111.2 49.4 -69.7 -42.2 83.1 38.1 45.6 6 6 A Y H > S+ 0 0 8 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.911 109.7 52.6 -58.0 -45.1 86.2 39.6 47.2 7 7 A K H X S+ 0 0 85 -4,-2.5 4,-3.2 1,-0.2 5,-0.3 0.893 109.7 48.1 -59.9 -42.4 84.8 43.0 46.6 8 8 A Q H X S+ 0 0 2 -4,-1.8 4,-2.0 2,-0.2 7,-0.2 0.848 108.1 54.1 -68.4 -36.7 81.5 42.1 48.4 9 9 A A H X S+ 0 0 18 -4,-2.0 4,-0.5 18,-0.3 -1,-0.2 0.883 118.4 36.8 -62.7 -40.5 83.4 40.6 51.4 10 10 A Q H < S+ 0 0 119 -4,-2.0 3,-0.4 2,-0.2 -2,-0.2 0.962 123.4 38.7 -70.2 -58.4 85.3 43.9 51.8 11 11 A Q H < S- 0 0 122 -4,-3.2 -3,-0.2 1,-0.2 -2,-0.2 0.805 141.0 -0.9 -75.5 -37.3 82.6 46.4 50.9 12 12 A N H >< S+ 0 0 23 -4,-2.0 3,-1.4 -5,-0.3 15,-0.4 -0.374 70.7 156.3-149.3 69.9 79.5 44.7 52.6 13 13 A G T 3< S+ 0 0 7 -4,-0.5 15,-2.2 -3,-0.4 16,-0.5 0.603 72.2 60.1 -75.4 -12.3 80.6 41.5 54.2 14 14 A H T 3 S+ 0 0 154 12,-0.2 2,-0.3 13,-0.2 -1,-0.3 0.404 80.9 103.8 -96.5 1.2 77.7 41.4 56.7 15 15 A H S < S- 0 0 50 -3,-1.4 12,-2.1 -7,-0.2 2,-0.3 -0.634 83.2-107.7 -78.6 140.4 75.1 41.4 53.9 16 16 A I E -A 26 0A 67 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.544 34.9-178.7 -73.9 128.5 73.5 38.0 53.4 17 17 A A E + 0 0 1 8,-3.1 182,-2.6 1,-0.3 2,-0.3 0.894 63.4 8.3 -90.3 -53.9 74.6 36.3 50.2 18 18 A I E -Ab 25 199A 3 7,-1.2 7,-2.5 180,-0.2 2,-0.3 -0.992 55.3-176.1-139.0 139.3 72.6 33.0 50.1 19 19 A T E +Ab 24 200A 30 180,-2.2 182,-2.2 -2,-0.3 5,-0.2 -0.998 13.6 178.5-132.0 138.4 69.8 31.4 52.1 20 20 A D - 0 0 41 3,-1.6 2,-0.5 -2,-0.3 183,-0.1 0.113 64.8 -97.0-115.6 16.9 68.3 27.9 51.7 21 21 A G S S+ 0 0 41 2,-0.5 3,-0.1 1,-0.2 181,-0.0 -0.368 118.6 48.9 97.0 -52.5 65.9 28.3 54.6 22 22 A Q S S+ 0 0 167 -2,-0.5 -1,-0.2 1,-0.1 2,-0.1 0.952 114.5 28.7 -79.5 -77.4 68.1 26.6 57.2 23 23 A E - 0 0 102 -3,-0.1 -3,-1.6 2,-0.0 -2,-0.5 -0.387 64.0-165.1 -82.5 160.4 71.6 28.1 56.8 24 24 A S E -A 19 0A 57 -5,-0.2 2,-0.4 -4,-0.1 -5,-0.2 -0.946 4.7-156.5-146.3 129.1 72.4 31.6 55.6 25 25 A Y E -A 18 0A 32 -7,-2.5 -8,-3.1 -2,-0.3 -7,-1.2 -0.842 6.5-146.3-104.4 139.6 75.8 32.9 54.5 26 26 A T E > -A 16 0A 23 -2,-0.4 4,-2.6 -10,-0.3 -10,-0.3 -0.472 35.8-103.8 -85.5 172.2 77.0 36.5 54.5 27 27 A Y H > S+ 0 0 3 -12,-2.1 4,-2.8 -15,-0.4 -18,-0.3 0.871 124.8 52.6 -67.0 -35.9 79.3 37.7 51.8 28 28 A Q H > S+ 0 0 86 -15,-2.2 4,-2.2 -13,-0.2 -1,-0.2 0.932 112.0 46.2 -60.4 -49.0 82.3 37.5 54.3 29 29 A N H > S+ 0 0 74 -16,-0.5 4,-2.5 2,-0.2 5,-0.2 0.911 114.1 48.1 -55.2 -48.1 81.3 33.9 55.1 30 30 A L H X S+ 0 0 1 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.931 111.6 49.1 -64.2 -48.6 80.9 33.0 51.4 31 31 A Y H X S+ 0 0 13 -4,-2.8 4,-2.8 -26,-0.2 -1,-0.2 0.913 113.1 47.2 -54.9 -49.9 84.2 34.6 50.4 32 32 A C H X S+ 0 0 65 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.925 115.1 44.1 -60.1 -50.1 86.1 32.8 53.3 33 33 A E H X S+ 0 0 88 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.844 115.9 48.5 -65.8 -34.8 84.6 29.4 52.6 34 34 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.917 110.7 50.6 -69.1 -46.6 85.1 29.8 48.8 35 35 A S H X S+ 0 0 1 -4,-2.8 4,-1.2 2,-0.2 -2,-0.2 0.891 110.6 49.3 -55.4 -47.8 88.8 30.9 49.2 36 36 A L H X S+ 0 0 112 -4,-2.2 4,-0.9 1,-0.2 3,-0.3 0.912 114.3 45.0 -58.9 -46.4 89.6 27.9 51.4 37 37 A L H X S+ 0 0 28 -4,-1.7 4,-1.6 1,-0.2 3,-0.3 0.852 104.1 64.4 -66.3 -35.7 88.0 25.5 48.9 38 38 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.837 97.6 54.7 -58.9 -37.8 89.7 27.3 45.9 39 39 A K H X S+ 0 0 77 -4,-1.2 4,-1.0 -3,-0.3 -1,-0.2 0.874 108.6 49.4 -62.2 -40.7 93.2 26.2 47.2 40 40 A R H < S+ 0 0 138 -4,-0.9 -2,-0.2 -3,-0.3 -1,-0.2 0.835 112.1 48.9 -64.7 -33.1 91.9 22.6 47.2 41 41 A L H >< S+ 0 0 2 -4,-1.6 3,-1.1 1,-0.2 5,-0.5 0.829 105.7 55.3 -77.4 -36.1 90.6 23.1 43.7 42 42 A K H >< S+ 0 0 83 -4,-2.2 3,-1.9 1,-0.2 -1,-0.2 0.794 92.7 73.6 -65.1 -30.7 93.8 24.6 42.3 43 43 A A T 3< S+ 0 0 72 -4,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.442 89.1 59.4 -66.7 -3.0 95.8 21.5 43.5 44 44 A Y T < S- 0 0 70 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.2 0.572 99.1-141.8 -97.0 -16.6 94.3 19.4 40.7 45 45 A Q < + 0 0 123 -3,-1.9 2,-0.5 -4,-0.2 -3,-0.1 0.805 50.8 138.2 56.9 38.8 95.9 21.8 38.2 46 46 A Q - 0 0 48 -5,-0.5 -1,-0.2 1,-0.1 -2,-0.1 -0.948 39.4-164.8-107.6 131.2 92.9 21.8 35.8 47 47 A S S S+ 0 0 86 -2,-0.5 25,-2.9 1,-0.2 2,-0.3 0.472 82.3 39.3 -91.7 -3.9 92.0 25.1 34.2 48 48 A R E S+g 72 0B 38 23,-0.2 47,-0.4 45,-0.1 48,-0.4 -0.952 73.1 170.3-148.9 121.8 88.6 23.7 33.0 49 49 A V E -g 73 0B 0 23,-2.2 25,-2.9 -2,-0.3 2,-0.3 -0.915 32.1-110.6-132.5 158.6 86.4 21.3 35.0 50 50 A G E -gh 74 97B 0 46,-3.1 48,-3.4 -2,-0.3 2,-0.5 -0.670 23.0-152.7 -83.4 140.6 83.0 19.7 35.0 51 51 A L E -gh 75 98B 0 23,-3.0 25,-2.3 -2,-0.3 2,-0.7 -0.973 11.6-176.6-115.0 114.0 80.4 20.7 37.6 52 52 A Y E + h 0 99B 24 46,-2.7 48,-2.0 -2,-0.5 49,-1.1 -0.863 36.8 150.0-104.6 92.1 77.7 18.1 38.5 53 53 A I - 0 0 1 -2,-0.7 25,-0.2 23,-0.4 2,-0.2 -0.801 39.2-147.0-133.6 160.0 75.7 20.2 40.9 54 54 A D - 0 0 40 -2,-0.3 2,-1.5 126,-0.1 5,-0.1 -0.588 48.9 -79.6-113.2 177.5 72.2 20.9 42.4 55 55 A N S S+ 0 0 13 148,-0.4 2,-0.3 -2,-0.2 3,-0.1 -0.648 86.1 120.3 -79.5 87.2 70.4 24.0 43.7 56 56 A S S > S- 0 0 12 -2,-1.5 4,-1.3 1,-0.1 5,-0.1 -0.941 76.2-110.3-147.7 161.8 72.2 24.1 47.1 57 57 A I H > S+ 0 0 1 -2,-0.3 4,-2.1 1,-0.2 3,-0.5 0.935 117.2 52.8 -59.4 -47.1 74.4 26.3 49.2 58 58 A Q H > S+ 0 0 93 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.837 107.1 52.3 -61.7 -34.1 77.4 23.9 48.8 59 59 A S H > S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.822 108.7 50.3 -70.1 -33.8 77.1 24.0 45.0 60 60 A I H X S+ 0 0 1 -4,-1.3 4,-2.2 -3,-0.5 -2,-0.2 0.854 108.6 52.2 -71.6 -36.5 77.1 27.8 45.1 61 61 A I H X S+ 0 0 5 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.958 110.5 49.1 -60.2 -50.9 80.3 27.7 47.3 62 62 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.828 110.1 50.7 -56.6 -40.2 81.9 25.4 44.7 63 63 A I H X S+ 0 0 0 -4,-1.6 4,-1.5 2,-0.2 -1,-0.2 0.941 113.8 44.0 -62.9 -48.8 80.9 27.7 41.9 64 64 A H H X S+ 0 0 10 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.837 111.9 53.8 -68.2 -34.9 82.4 30.8 43.6 65 65 A A H X S+ 0 0 0 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.890 105.1 53.9 -65.7 -43.8 85.5 28.9 44.6 66 66 A C H <>S+ 0 0 0 -4,-2.0 5,-2.6 1,-0.2 -2,-0.2 0.878 109.1 48.7 -57.6 -42.7 86.2 27.8 41.0 67 67 A W H ><5S+ 0 0 10 -4,-1.5 3,-1.0 1,-0.2 -1,-0.2 0.836 109.3 51.0 -68.9 -34.9 86.1 31.4 39.8 68 68 A L H 3<5S+ 0 0 1 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.814 109.2 53.8 -68.7 -29.2 88.4 32.6 42.6 69 69 A A T 3<5S- 0 0 0 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.316 115.5-116.0 -83.3 5.3 90.8 29.8 41.4 70 70 A N T < 5 + 0 0 43 -3,-1.0 2,-0.4 1,-0.2 -3,-0.2 0.878 66.9 146.1 49.9 43.1 90.7 31.0 37.8 71 71 A I < - 0 0 5 -5,-2.6 2,-0.5 -6,-0.1 -23,-0.2 -0.893 48.3-131.3-104.1 136.4 89.0 27.7 36.7 72 72 A E E -g 48 0B 41 -25,-2.9 -23,-2.2 -2,-0.4 2,-0.5 -0.778 25.0-138.0 -84.3 128.6 86.5 27.7 33.8 73 73 A I E -gi 49 134B 0 60,-2.3 62,-3.3 -2,-0.5 2,-0.6 -0.771 13.0-162.5 -96.6 127.3 83.3 25.8 34.8 74 74 A A E -gi 50 135B 0 -25,-2.9 -23,-3.0 -2,-0.5 2,-0.3 -0.941 19.6-143.3-102.5 115.8 81.5 23.5 32.5 75 75 A M E -g 51 0B 6 60,-1.9 2,-0.6 -2,-0.6 62,-0.3 -0.615 6.8-146.4 -79.2 131.5 77.9 22.9 33.8 76 76 A I - 0 0 0 -25,-2.3 2,-0.7 -2,-0.3 -23,-0.4 -0.897 12.8-132.8-102.2 119.8 76.5 19.5 33.4 77 77 A N > - 0 0 21 -2,-0.6 3,-1.8 1,-0.2 8,-0.1 -0.613 16.2-151.0 -64.2 111.9 72.7 19.2 32.7 78 78 A T T 3 S+ 0 0 41 -2,-0.7 -1,-0.2 1,-0.3 -26,-0.0 0.522 89.6 66.9 -71.1 -6.1 71.8 16.5 35.3 79 79 A R T 3 S+ 0 0 116 2,-0.1 -1,-0.3 496,-0.0 2,-0.1 0.398 81.8 107.4 -90.7 -2.3 68.9 15.4 33.1 80 80 A L S < S- 0 0 26 -3,-1.8 494,-0.1 1,-0.1 489,-0.0 -0.366 75.9-106.8 -78.6 158.2 71.3 14.1 30.4 81 81 A T >> - 0 0 2 492,-0.2 4,-2.0 1,-0.1 3,-0.6 -0.521 33.7-110.5 -74.8 148.9 72.1 10.5 29.5 82 82 A P H 3> S+ 0 0 76 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.824 120.0 53.5 -47.2 -39.5 75.6 9.2 30.5 83 83 A N H 3> S+ 0 0 70 486,-0.2 4,-2.6 2,-0.2 5,-0.1 0.871 107.1 49.7 -63.8 -41.0 76.6 9.1 26.8 84 84 A E H <> S+ 0 0 23 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.882 112.0 47.8 -68.6 -41.6 75.6 12.8 26.2 85 85 A M H X S+ 0 0 6 -4,-2.0 4,-3.2 2,-0.2 5,-0.3 0.947 112.6 49.4 -56.1 -55.6 77.6 14.0 29.3 86 86 A T H X S+ 0 0 22 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.942 113.7 46.0 -50.3 -57.0 80.6 12.0 28.2 87 87 A N H X S+ 0 0 76 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.864 115.0 46.6 -53.7 -45.4 80.4 13.4 24.6 88 88 A Q H X S+ 0 0 9 -4,-2.3 4,-1.0 2,-0.2 -2,-0.2 0.922 114.8 45.8 -65.8 -46.4 79.9 17.0 25.9 89 89 A M H <>S+ 0 0 0 -4,-3.2 5,-2.8 1,-0.2 3,-0.3 0.863 114.1 48.4 -67.7 -36.8 82.8 16.8 28.4 90 90 A R H ><5S+ 0 0 144 -4,-2.6 3,-0.8 -5,-0.3 -1,-0.2 0.800 104.4 62.0 -69.3 -32.4 85.2 15.2 25.9 91 91 A S H 3<5S+ 0 0 22 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.792 111.0 36.4 -67.3 -31.1 84.3 17.8 23.3 92 92 A I T 3<5S- 0 0 3 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.215 118.1-111.1-107.5 12.1 85.6 20.7 25.4 93 93 A D T < 5 + 0 0 102 -3,-0.8 2,-0.3 1,-0.2 -3,-0.2 0.855 63.1 146.9 64.5 46.0 88.5 18.6 26.8 94 94 A V < + 0 0 4 -5,-2.8 -1,-0.2 1,-0.1 -45,-0.1 -0.842 17.4 164.5-104.0 150.8 87.6 18.2 30.5 95 95 A Q + 0 0 91 -47,-0.4 14,-2.6 -2,-0.3 2,-0.5 0.445 59.4 76.2-132.3 -20.2 88.4 15.1 32.5 96 96 A L E - 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