==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 12-JAN-12 4DAF . COMPND 2 MOLECULE: DIHYDROPTEROATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR D.HAMMOUDEH,R.E.LEE,S.W.WHITE . 504 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22888.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 371 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 61 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.6 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 . 2 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 . 37 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 194 38.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.8 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 2 0 4 2 0 0 2 0 2 0 2 4 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 5 5 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 . 0 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 0 0 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 2 A K 0 0 231 0, 0.0 2,-0.4 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0 122.2 -33.8 27.9 -11.0 2 3 A W - 0 0 49 1,-0.1 13,-0.1 2,-0.1 14,-0.1 -0.742 360.0-152.9 -85.4 133.6 -32.6 24.4 -10.1 3 4 A D S S+ 0 0 150 -2,-0.4 2,-0.3 12,-0.0 -1,-0.1 0.201 73.6 51.7 -94.9 16.6 -34.8 21.6 -11.5 4 5 A Y S S- 0 0 32 155,-0.0 11,-0.4 3,-0.0 2,-0.4 -0.980 76.1-119.0-147.7 160.8 -33.9 19.2 -8.7 5 6 A D - 0 0 75 -2,-0.3 2,-0.6 9,-0.1 9,-0.2 -0.797 33.8-109.2 -97.9 139.8 -33.8 18.9 -4.9 6 7 A L E -A 13 0A 0 7,-2.6 7,-2.7 -2,-0.4 2,-0.8 -0.555 37.8-147.8 -62.6 112.0 -30.6 18.2 -2.9 7 8 A R E +A 12 0A 122 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.790 26.3 169.3 -93.3 111.0 -31.3 14.6 -1.7 8 9 A C E > -A 11 0A 2 3,-2.0 3,-2.0 -2,-0.8 2,-0.3 -0.531 49.7-106.5-119.0 63.4 -29.8 13.9 1.7 9 10 A G T 3 S+ 0 0 55 -2,-0.3 -1,-0.2 1,-0.3 88,-0.0 -0.334 107.8 15.7 55.8-109.5 -31.2 10.5 2.7 10 11 A E T 3 S+ 0 0 79 -2,-0.3 -1,-0.3 -3,-0.1 2,-0.3 0.850 130.2 47.7 -62.5 -38.2 -33.7 11.4 5.4 11 12 A Y E < -A 8 0A 42 -3,-2.0 -3,-2.0 2,-0.0 2,-0.4 -0.712 67.8-149.0-111.5 158.1 -33.9 15.1 4.6 12 13 A T E -A 7 0A 69 -2,-0.3 2,-0.7 -5,-0.2 -5,-0.2 -0.990 6.2-153.4-129.9 127.1 -34.4 17.0 1.4 13 14 A L E -A 6 0A 14 -7,-2.7 -7,-2.6 -2,-0.4 2,-0.3 -0.870 7.5-149.5-107.1 112.2 -32.9 20.5 0.7 14 15 A N - 0 0 48 -2,-0.7 4,-0.4 -9,-0.2 -9,-0.1 -0.586 2.8-160.2 -74.6 133.9 -34.7 22.7 -1.9 15 16 A L S S+ 0 0 3 -11,-0.4 -1,-0.1 -2,-0.3 5,-0.1 0.420 79.6 53.9 -97.3 1.3 -32.3 25.0 -3.7 16 17 A N S S+ 0 0 47 -14,-0.1 -1,-0.1 -15,-0.1 3,-0.1 0.778 93.6 59.8-108.7 -30.8 -34.8 27.6 -4.9 17 18 A E S S- 0 0 122 1,-0.2 2,-0.3 2,-0.0 -2,-0.1 0.879 113.9 -19.8 -72.7 -37.4 -36.8 28.9 -2.0 18 19 A K S S- 0 0 71 -4,-0.4 2,-0.5 213,-0.1 -1,-0.2 -0.982 73.8 -76.3-160.4 167.4 -34.0 30.3 0.2 19 20 A T - 0 0 3 -2,-0.3 2,-0.4 226,-0.1 213,-0.2 -0.640 49.1-131.6 -71.1 123.5 -30.3 30.4 1.0 20 21 A L E -b 232 0B 5 211,-2.2 213,-1.6 -2,-0.5 2,-0.6 -0.655 16.9-144.7 -80.3 129.3 -29.4 27.3 3.0 21 22 A I E -b 233 0B 3 -2,-0.4 27,-3.2 25,-0.3 28,-1.1 -0.857 9.0-162.9-101.4 121.2 -27.4 28.1 6.2 22 23 A M E -bc 234 49B 1 211,-3.0 213,-2.4 -2,-0.6 2,-0.4 -0.911 13.1-151.1-102.7 116.8 -24.8 25.7 7.2 23 24 A G E -bc 235 50B 0 26,-2.4 28,-2.7 -2,-0.6 2,-0.4 -0.710 12.8-126.5 -91.3 133.0 -23.8 26.2 10.9 24 25 A I E - c 0 51B 18 211,-2.5 2,-0.4 -2,-0.4 28,-0.1 -0.649 19.7-147.0 -84.1 129.4 -20.3 25.4 12.0 25 26 A L E c 0 52B 8 26,-2.4 28,-0.6 -2,-0.4 10,-0.1 -0.773 360.0 360.0 -97.9 137.5 -19.9 23.1 15.0 26 27 A N 0 0 157 -2,-0.4 -1,-0.1 8,-0.1 26,-0.1 -0.207 360.0 360.0 -49.3 360.0 -17.1 23.4 17.6 27 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 28 38 A S > 0 0 75 0, 0.0 4,-1.4 0, 0.0 256,-0.2 0.000 360.0 360.0 360.0-176.1 -16.6 11.6 26.6 29 39 A Y H > + 0 0 15 254,-0.2 4,-1.5 2,-0.2 5,-0.2 0.805 360.0 53.0 -83.7 -32.5 -19.7 13.3 28.0 30 40 A N H > S+ 0 0 112 2,-0.2 4,-2.0 3,-0.2 5,-0.2 0.949 112.7 44.8 -68.4 -48.7 -18.5 16.9 28.2 31 41 A E H > S+ 0 0 96 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.959 117.1 42.1 -55.2 -58.4 -17.4 17.0 24.6 32 42 A V H X S+ 0 0 5 -4,-1.4 4,-1.3 1,-0.2 -1,-0.2 0.766 116.1 48.7 -71.0 -24.8 -20.4 15.4 23.1 33 43 A D H X S+ 0 0 30 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.847 108.4 52.1 -81.0 -38.3 -22.9 17.2 25.2 34 44 A A H X S+ 0 0 60 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.828 111.3 50.7 -63.8 -33.0 -21.4 20.6 24.6 35 45 A A H X S+ 0 0 7 -4,-1.5 4,-2.3 -5,-0.2 -2,-0.2 0.849 108.5 50.2 -72.3 -40.8 -21.7 19.8 20.9 36 46 A V H X S+ 0 0 3 -4,-1.3 4,-2.4 2,-0.2 -2,-0.2 0.894 107.4 53.6 -67.4 -40.8 -25.3 18.8 21.1 37 47 A R H X S+ 0 0 156 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.933 111.0 48.5 -57.5 -43.5 -26.2 22.0 22.9 38 48 A H H X S+ 0 0 38 -4,-1.4 4,-3.3 1,-0.2 -2,-0.2 0.915 109.7 49.1 -67.5 -44.6 -24.6 23.9 20.1 39 49 A A H X S+ 0 0 0 -4,-2.3 4,-3.5 2,-0.2 -1,-0.2 0.912 112.7 49.7 -59.3 -41.5 -26.3 22.0 17.3 40 50 A K H X S+ 0 0 79 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.935 111.7 47.4 -64.7 -46.9 -29.6 22.5 19.1 41 51 A E H X S+ 0 0 98 -4,-2.7 4,-1.6 2,-0.2 3,-0.4 0.970 114.8 46.5 -54.5 -55.6 -29.0 26.2 19.4 42 52 A M H >X>S+ 0 0 1 -4,-3.3 5,-2.1 1,-0.3 4,-0.9 0.938 109.7 53.5 -55.2 -49.9 -27.9 26.5 15.8 43 53 A R H ><5S+ 0 0 85 -4,-3.5 3,-0.5 1,-0.2 -1,-0.3 0.867 112.2 46.9 -49.9 -38.3 -31.0 24.5 14.7 44 54 A D H 3<5S+ 0 0 114 -4,-2.0 -1,-0.2 -3,-0.4 -2,-0.2 0.713 105.8 57.5 -80.3 -21.7 -33.1 27.0 16.7 45 55 A E H <<5S- 0 0 64 -4,-1.6 -1,-0.2 -3,-0.8 -2,-0.2 0.487 130.7 -82.3 -88.6 -4.8 -31.3 30.1 15.2 46 56 A G T <<5S+ 0 0 28 -4,-0.9 -25,-0.3 -3,-0.5 -3,-0.2 0.569 74.7 152.8 118.3 17.6 -32.2 29.1 11.6 47 57 A A < - 0 0 5 -5,-2.1 -1,-0.2 -6,-0.2 -25,-0.2 -0.479 24.3-172.3 -76.6 148.3 -29.5 26.6 10.6 48 58 A H S S+ 0 0 34 -27,-3.2 2,-0.3 1,-0.3 -26,-0.2 0.487 71.9 26.8-115.6 -10.2 -30.4 24.1 7.9 49 59 A I E -c 22 0B 1 -28,-1.1 -26,-2.4 27,-0.2 2,-0.5 -0.983 68.4-138.8-154.3 142.3 -27.3 21.9 8.1 50 60 A I E -cd 23 78B 0 27,-2.3 29,-2.4 -2,-0.3 2,-0.6 -0.942 14.7-153.9-110.4 124.9 -24.8 21.1 10.8 51 61 A D E -cd 24 79B 1 -28,-2.7 -26,-2.4 -2,-0.5 2,-0.6 -0.856 10.1-166.9-101.7 120.9 -21.1 21.0 9.8 52 62 A I E cd 25 80B 0 27,-2.8 29,-2.4 -2,-0.6 -26,-0.1 -0.902 360.0 360.0-118.0 111.6 -19.0 18.7 12.0 53 63 A G 0 0 60 -28,-0.6 29,-0.1 -2,-0.6 27,-0.1 -0.566 360.0 360.0 -80.2 360.0 -15.2 18.9 11.8 54 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 55 75 A S >> 0 0 96 0, 0.0 4,-1.9 0, 0.0 3,-0.6 0.000 360.0 360.0 360.0 179.0 -4.2 12.0 12.1 56 76 A V H 3> + 0 0 55 1,-0.2 4,-1.1 2,-0.2 28,-0.0 0.760 360.0 54.9 -52.2 -43.5 -6.6 9.2 10.9 57 77 A E H 3> S+ 0 0 124 1,-0.2 4,-1.0 2,-0.2 3,-0.3 0.949 116.4 36.1 -56.6 -50.9 -6.8 7.1 14.1 58 78 A E H <> S+ 0 0 79 -3,-0.6 4,-1.5 1,-0.2 5,-0.2 0.780 104.8 67.8 -77.2 -30.3 -7.9 9.9 16.4 59 79 A E H X S+ 0 0 40 -4,-1.9 4,-2.0 1,-0.2 5,-0.2 0.874 104.8 45.1 -60.0 -36.2 -10.1 11.8 13.9 60 80 A I H X S+ 0 0 21 -4,-1.1 4,-2.2 -3,-0.3 -1,-0.2 0.898 109.4 53.9 -74.1 -41.2 -12.6 9.0 13.9 61 81 A K H < S+ 0 0 171 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.746 116.8 39.6 -65.0 -24.6 -12.6 8.5 17.6 62 82 A R H X S+ 0 0 139 -4,-1.5 4,-0.5 2,-0.1 -2,-0.2 0.821 121.7 37.6 -92.5 -37.5 -13.5 12.2 18.1 63 83 A V H X S+ 0 0 3 -4,-2.0 4,-1.3 -5,-0.2 -3,-0.2 0.736 104.9 63.3 -94.8 -24.4 -16.0 12.8 15.3 64 84 A V H X S+ 0 0 18 -4,-2.2 4,-2.2 -5,-0.2 3,-0.5 0.951 101.0 51.6 -65.2 -50.1 -18.0 9.6 15.2 65 85 A P H > S+ 0 0 44 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.857 109.3 53.1 -52.3 -40.8 -19.5 10.0 18.8 66 86 A M H X S+ 0 0 16 -4,-0.5 4,-2.5 2,-0.2 5,-0.2 0.842 107.7 48.7 -64.5 -37.1 -20.6 13.5 17.8 67 87 A I H X S+ 0 0 0 -4,-1.3 4,-2.3 -3,-0.5 5,-0.2 0.905 109.9 52.0 -74.5 -41.0 -22.5 12.4 14.7 68 88 A Q H X S+ 0 0 91 -4,-2.2 4,-0.7 1,-0.2 -2,-0.2 0.914 116.4 40.7 -53.9 -47.7 -24.3 9.7 16.5 69 89 A A H X S+ 0 0 6 -4,-1.9 4,-1.8 -5,-0.2 -2,-0.2 0.905 118.8 43.1 -71.5 -44.0 -25.4 12.1 19.2 70 90 A V H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.810 112.3 52.3 -76.6 -31.9 -26.3 15.1 17.0 71 91 A S H < S+ 0 0 33 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.705 112.6 47.9 -75.7 -20.4 -28.0 13.0 14.3 72 92 A K H < S+ 0 0 153 -4,-0.7 -2,-0.2 -5,-0.2 -1,-0.2 0.849 121.9 30.8 -86.7 -39.5 -30.2 11.5 17.0 73 93 A E H < S+ 0 0 50 -4,-1.8 2,-0.4 1,-0.2 -2,-0.2 0.561 115.6 57.1-101.2 -9.6 -31.2 14.7 18.8 74 94 A V < - 0 0 1 -4,-1.8 2,-1.6 -5,-0.1 -1,-0.2 -0.971 69.8-146.4-129.2 119.2 -31.2 17.2 16.0 75 95 A K + 0 0 144 -2,-0.4 -4,-0.1 -3,-0.1 -3,-0.1 -0.547 63.4 98.0 -87.6 80.5 -33.4 16.7 12.9 76 96 A L S S- 0 0 25 -2,-1.6 -27,-0.2 -6,-0.2 -2,-0.1 -0.973 80.8 -89.3-162.7 144.8 -31.2 18.3 10.3 77 97 A P - 0 0 2 0, 0.0 -27,-2.3 0, 0.0 2,-0.4 -0.417 40.4-146.0 -68.9 146.3 -28.7 17.0 7.8 78 98 A I E -d 50 0B 0 17,-0.3 19,-3.0 -29,-0.2 20,-2.0 -0.933 8.8-161.9-116.1 131.7 -25.1 16.6 8.9 79 99 A S E -de 51 98B 0 -29,-2.4 -27,-2.8 -2,-0.4 2,-0.6 -0.881 16.6-134.2-107.8 145.7 -22.0 17.1 6.9 80 100 A I E -de 52 99B 0 18,-2.0 2,-1.9 -2,-0.4 20,-1.8 -0.891 12.5-142.7-101.5 117.2 -18.6 15.7 7.9 81 101 A D + 0 0 37 -29,-2.4 2,-0.2 -2,-0.6 20,-0.1 -0.518 57.7 108.6 -83.4 78.8 -15.8 18.3 7.5 82 102 A T - 0 0 3 -2,-1.9 20,-0.2 18,-0.4 21,-0.2 -0.799 54.2-157.2-138.2 177.4 -12.9 16.0 6.4 83 103 A Y + 0 0 75 -2,-0.2 2,-0.3 18,-0.2 28,-0.2 0.364 65.5 104.0-130.4 -12.3 -10.8 15.1 3.3 84 104 A K > - 0 0 34 1,-0.1 4,-1.8 27,-0.1 5,-0.1 -0.558 65.4-141.5 -80.6 136.5 -9.7 11.6 4.5 85 105 A A H > S+ 0 0 14 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.912 98.7 45.4 -67.0 -46.8 -11.4 8.7 2.8 86 106 A E H > S+ 0 0 90 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.921 110.6 53.4 -64.8 -45.9 -11.7 6.4 5.8 87 107 A V H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.897 109.3 51.0 -54.4 -40.9 -12.9 9.2 8.1 88 108 A A H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.930 110.2 47.4 -66.8 -47.9 -15.7 10.0 5.5 89 109 A K H >X S+ 0 0 78 -4,-2.1 4,-2.1 1,-0.2 3,-0.6 0.969 113.3 48.1 -54.6 -56.4 -16.9 6.4 5.3 90 110 A Q H 3X S+ 0 0 78 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.885 111.4 52.0 -53.1 -41.0 -16.9 6.0 9.1 91 111 A A H 3X>S+ 0 0 0 -4,-2.2 5,-3.3 -5,-0.2 4,-0.6 0.778 107.5 49.5 -70.0 -30.9 -18.8 9.3 9.5 92 112 A I H <<5S+ 0 0 21 -4,-1.7 -1,-0.2 -3,-0.6 3,-0.2 0.864 111.8 49.9 -76.6 -35.0 -21.6 8.4 7.0 93 113 A E H <5S+ 0 0 125 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.884 108.6 53.1 -63.9 -41.4 -22.0 5.1 8.8 94 114 A A H <5S- 0 0 15 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.694 137.2 -84.9 -68.3 -18.4 -22.2 7.0 12.0 95 115 A G T <5S+ 0 0 22 -4,-0.6 -17,-0.3 1,-0.3 -3,-0.2 0.528 75.1 147.2 128.1 7.9 -24.9 9.1 10.4 96 116 A A < - 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