==== 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 LYASE 08-DEC-03 1RRI . COMPND 2 MOLECULE: DIHYDRONEOPTERIN ALDOLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR W.J.SANDERS,V.L.NIENABER,C.G.LERNER,J.O.MCCALL,S.M.MERRICK, . 121 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7560.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 83 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 25.6 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 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 25.6 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+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 2 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 1 2 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 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 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 M 0 0 87 0, 0.0 37,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 108.2 20.2 38.8 91.9 2 2 A Q + 0 0 188 34,-0.1 2,-0.1 2,-0.0 36,-0.1 0.230 360.0 128.6-107.3 16.0 21.3 37.4 88.5 3 3 A D + 0 0 60 33,-0.0 34,-0.9 1,-0.0 2,-0.3 -0.438 32.9 175.7 -72.8 142.8 19.5 39.8 86.2 4 4 A T E -A 36 0A 61 32,-0.2 2,-0.4 -2,-0.1 32,-0.2 -0.972 29.7-148.6-146.4 160.4 21.5 41.5 83.5 5 5 A I E -A 35 0A 14 30,-2.0 30,-3.5 -2,-0.3 2,-0.3 -0.975 32.1-169.2-124.0 136.1 21.3 43.9 80.5 6 6 A F E -A 34 0A 129 -2,-0.4 2,-0.4 28,-0.2 28,-0.2 -0.979 28.5-166.2-141.0 150.8 23.9 43.3 77.8 7 7 A L E -A 33 0A 19 26,-2.2 26,-2.4 -2,-0.3 2,-0.3 -0.974 27.6-162.5-128.8 111.7 25.3 44.7 74.6 8 8 A K E - 0 0 163 -2,-0.4 24,-0.2 24,-0.2 -2,-0.0 -0.744 55.8 -0.8-106.9 148.5 27.4 42.2 72.7 9 9 A G E S+ 0 0 26 -2,-0.3 2,-0.3 1,-0.2 23,-0.2 0.782 70.3 176.4 53.4 35.6 30.0 42.4 70.0 10 10 A M E -A 31 0A 14 21,-2.7 21,-3.3 -3,-0.3 2,-0.4 -0.555 13.3-159.1 -69.8 129.1 29.9 46.2 69.7 11 11 A R E +A 30 0A 118 -2,-0.3 2,-0.3 19,-0.2 19,-0.2 -0.943 16.6 173.2-121.2 135.3 32.6 47.2 67.1 12 12 A F E -A 29 0A 2 17,-2.2 17,-2.6 -2,-0.4 2,-0.7 -0.983 30.8-128.0-136.0 143.3 34.3 50.5 66.7 13 13 A Y E +A 28 0A 104 -2,-0.3 15,-0.2 15,-0.2 2,-0.2 -0.858 47.8 160.4 -94.5 118.1 37.2 51.6 64.5 14 14 A G E -A 27 0A 2 13,-3.0 13,-2.5 -2,-0.7 52,-0.1 -0.727 48.4-132.8-132.3-179.4 39.7 53.4 66.7 15 15 A Y + 0 0 104 52,-0.3 2,-0.2 11,-0.3 11,-0.1 0.008 56.0 129.2-124.3 26.6 43.3 54.6 67.2 16 16 A H + 0 0 2 11,-0.2 55,-0.2 49,-0.2 2,-0.2 -0.498 26.0 111.9 -81.4 153.1 44.1 53.4 70.7 17 17 A G - 0 0 0 53,-2.2 55,-0.2 -2,-0.2 6,-0.2 -0.474 68.6-114.1 148.4 141.4 47.4 51.5 71.2 18 18 A A S S+ 0 0 75 53,-0.5 2,-0.4 -2,-0.2 53,-0.1 0.653 94.4 83.9 -69.2 -16.8 50.7 51.9 72.9 19 19 A L S > S- 0 0 87 52,-0.1 4,-1.6 1,-0.1 3,-0.3 -0.735 76.8-137.9 -93.6 136.2 52.5 51.8 69.5 20 20 A S H > S+ 0 0 96 -2,-0.4 4,-1.7 1,-0.2 3,-0.3 0.917 106.0 54.8 -52.5 -52.4 52.8 55.0 67.3 21 21 A A H > S+ 0 0 48 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.852 105.4 53.3 -51.1 -41.9 51.9 53.0 64.2 22 22 A E H > S+ 0 0 21 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.873 107.6 50.0 -62.9 -42.3 48.7 51.7 65.9 23 23 A N H < S+ 0 0 58 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.816 114.0 48.1 -66.7 -29.5 47.6 55.3 66.6 24 24 A E H < S+ 0 0 157 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.958 123.2 26.5 -74.6 -55.0 48.3 56.1 63.0 25 25 A I H < S- 0 0 121 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.2 0.866 93.6-156.8 -79.2 -42.9 46.5 53.3 61.2 26 26 A G < - 0 0 7 -4,-2.0 2,-0.3 -5,-0.3 -11,-0.3 -0.116 4.8-146.0 85.2 172.1 43.8 52.4 63.7 27 27 A Q E -A 14 0A 15 -13,-2.5 -13,-3.0 -15,-0.1 2,-0.3 -0.972 24.9 -79.2-166.4 169.9 42.0 49.1 64.1 28 28 A I E -A 13 0A 66 -2,-0.3 73,-0.7 -15,-0.2 74,-0.5 -0.653 37.2-161.3 -85.0 135.8 38.7 47.5 65.1 29 29 A F E -AB 12 100A 0 -17,-2.6 -17,-2.2 -2,-0.3 2,-0.5 -0.969 6.1-149.9-117.1 130.7 37.9 47.1 68.8 30 30 A K E -AB 11 99A 51 69,-2.5 69,-3.0 -2,-0.4 2,-0.4 -0.882 15.7-167.8-103.3 131.7 35.2 44.7 69.9 31 31 A V E -AB 10 98A 0 -21,-3.3 -21,-2.7 -2,-0.5 2,-0.5 -0.975 14.2-173.0-129.9 135.4 33.3 45.5 73.1 32 32 A D E - B 0 97A 20 65,-2.4 65,-2.8 -2,-0.4 2,-0.5 -0.992 9.5-171.3-122.6 122.7 31.0 43.5 75.3 33 33 A V E -AB 7 96A 0 -26,-2.4 -26,-2.2 -2,-0.5 2,-0.5 -0.963 3.2-175.9-122.2 118.8 29.1 45.3 78.1 34 34 A T E -AB 6 95A 47 61,-2.5 61,-2.5 -2,-0.5 2,-0.5 -0.961 6.9-163.0-116.7 124.8 27.1 43.4 80.8 35 35 A L E -AB 5 94A 0 -30,-3.5 -30,-2.0 -2,-0.5 2,-0.8 -0.912 15.7-139.7-111.2 127.4 25.1 45.3 83.4 36 36 A K E +AB 4 93A 66 57,-2.5 56,-2.7 -2,-0.5 57,-0.7 -0.747 42.0 155.5 -82.9 111.3 23.8 43.8 86.7 37 37 A V E - B 0 91A 0 -34,-0.9 2,-0.7 -2,-0.8 54,-0.1 -0.998 49.1-117.4-142.9 136.2 20.4 45.3 87.0 38 38 A D - 0 0 67 52,-0.5 4,-0.3 -2,-0.4 3,-0.2 -0.634 33.1-179.0 -73.5 113.6 17.3 44.2 88.9 39 39 A L > + 0 0 48 -2,-0.7 4,-1.9 1,-0.2 -1,-0.1 0.359 51.5 96.4 -98.9 4.6 14.8 43.7 86.1 40 40 A S H > S+ 0 0 77 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.914 82.3 51.9 -61.4 -47.1 11.6 42.5 88.0 41 41 A E H >> S+ 0 0 60 1,-0.2 4,-3.3 2,-0.2 3,-0.5 0.958 114.3 42.9 -55.6 -53.4 9.9 46.0 88.2 42 42 A A H 3> S+ 0 0 18 8,-0.6 4,-2.5 -4,-0.3 -1,-0.2 0.853 111.6 57.5 -60.9 -32.6 10.3 46.6 84.5 43 43 A G H 3< S+ 0 0 66 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.835 113.9 38.0 -65.6 -32.3 9.2 43.0 84.0 44 44 A R H << S+ 0 0 190 -4,-2.0 -2,-0.2 -3,-0.5 -3,-0.2 0.944 125.6 35.8 -81.0 -54.3 6.0 43.7 85.9 45 45 A T H < S- 0 0 46 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.874 81.0-147.4 -69.9 -42.9 5.3 47.2 84.6 46 46 A D < + 0 0 153 -4,-2.5 2,-0.6 1,-0.3 -4,-0.1 0.677 53.1 141.0 75.3 18.6 6.5 46.9 80.9 47 47 A N > - 0 0 82 -6,-0.2 3,-2.3 -5,-0.2 -1,-0.3 -0.861 53.7-145.9 -99.3 119.6 7.4 50.6 81.4 48 48 A V G > S+ 0 0 95 -2,-0.6 3,-1.2 1,-0.3 -1,-0.1 0.736 96.3 68.8 -54.9 -24.9 10.7 51.6 79.7 49 49 A I G 3 S+ 0 0 128 1,-0.3 -1,-0.3 3,-0.1 -7,-0.0 0.475 88.2 65.8 -76.3 -0.4 11.4 54.0 82.6 50 50 A D G < S+ 0 0 19 -3,-2.3 -8,-0.6 -8,-0.1 -1,-0.3 0.173 106.7 36.5-105.2 16.4 11.9 51.1 85.0 51 51 A T S < S- 0 0 46 -3,-1.2 2,-0.6 -10,-0.1 39,-0.1 -0.837 92.5 -81.1-151.3-175.4 15.0 49.9 83.3 52 52 A V - 0 0 7 -2,-0.2 2,-0.4 38,-0.1 -3,-0.1 -0.908 40.2-127.6-107.1 116.0 18.2 50.9 81.5 53 53 A H >> - 0 0 86 -2,-0.6 4,-1.2 1,-0.2 3,-0.8 -0.457 10.7-154.3 -61.7 112.7 17.8 51.8 77.8 54 54 A Y H 3> S+ 0 0 164 -2,-0.4 4,-2.2 1,-0.2 3,-0.3 0.867 92.6 63.3 -58.7 -37.1 20.4 49.8 75.8 55 55 A G H 3> S+ 0 0 29 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.863 102.8 47.6 -57.7 -36.9 20.4 52.5 73.1 56 56 A E H <> S+ 0 0 98 -3,-0.8 4,-1.3 2,-0.2 -1,-0.2 0.787 109.9 53.0 -73.8 -30.9 21.8 55.1 75.6 57 57 A V H X S+ 0 0 0 -4,-1.2 4,-2.4 -3,-0.3 -2,-0.2 0.875 105.3 53.4 -71.1 -40.6 24.5 52.7 76.8 58 58 A F H X S+ 0 0 66 -4,-2.2 4,-3.0 1,-0.2 -1,-0.2 0.869 106.8 53.6 -61.1 -38.4 25.7 52.0 73.3 59 59 A E H X S+ 0 0 95 -4,-1.1 4,-2.2 -5,-0.2 -1,-0.2 0.869 108.4 49.0 -64.5 -38.8 26.1 55.8 72.8 60 60 A E H X S+ 0 0 41 -4,-1.3 4,-1.3 2,-0.2 -2,-0.2 0.923 113.6 46.2 -66.5 -45.7 28.2 56.1 75.9 61 61 A V H >X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.2 3,-0.7 0.960 112.5 51.3 -59.1 -53.1 30.4 53.3 74.8 62 62 A K H 3X S+ 0 0 73 -4,-3.0 4,-3.3 1,-0.3 -2,-0.2 0.882 105.6 53.9 -50.4 -50.0 30.7 54.7 71.3 63 63 A S H 3< S+ 0 0 63 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.820 115.4 41.4 -57.7 -33.7 31.7 58.2 72.5 64 64 A I H X< S+ 0 0 10 -4,-1.3 3,-0.6 -3,-0.7 -2,-0.2 0.884 118.1 44.6 -81.9 -41.7 34.5 56.6 74.4 65 65 A M H 3< S+ 0 0 0 -4,-3.0 -50,-0.2 1,-0.2 -2,-0.2 0.834 120.0 39.5 -73.3 -35.7 35.6 54.1 71.8 66 66 A E T 3< S+ 0 0 104 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.1 0.242 107.4 85.2 -98.0 15.0 35.5 56.4 68.8 67 67 A G S < S- 0 0 35 -3,-0.6 -52,-0.3 1,-0.3 -3,-0.1 -0.132 91.5 -19.9 -99.1-163.6 37.0 59.3 70.8 68 68 A K S S- 0 0 167 1,-0.1 2,-0.4 -54,-0.1 -1,-0.3 -0.002 74.9-109.3 -40.5 138.1 40.5 60.5 71.7 69 69 A A - 0 0 41 -3,-0.1 2,-0.2 -54,-0.1 -1,-0.1 -0.620 39.0-177.2 -82.1 126.0 43.1 57.7 71.3 70 70 A V - 0 0 11 -2,-0.4 -53,-2.2 2,-0.1 3,-0.0 -0.507 31.4-117.6-109.5 178.5 44.6 56.3 74.6 71 71 A N S S+ 0 0 100 -55,-0.2 -53,-0.5 -2,-0.2 2,-0.3 0.881 85.0 48.0 -88.6 -41.8 47.3 53.7 75.1 72 72 A L > - 0 0 87 -55,-0.2 4,-1.0 1,-0.1 -2,-0.1 -0.703 58.5-145.1-109.8 156.8 45.5 50.9 77.0 73 73 A L H > S+ 0 0 14 -2,-0.3 4,-2.6 2,-0.2 5,-0.2 0.733 106.5 64.3 -78.1 -26.5 42.3 48.9 76.7 74 74 A E H > S+ 0 0 91 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.846 102.9 46.6 -63.4 -37.3 42.4 49.0 80.6 75 75 A H H > S+ 0 0 88 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.830 112.7 50.2 -73.7 -34.8 42.0 52.8 80.4 76 76 A L H X S+ 0 0 2 -4,-1.0 4,-1.0 2,-0.2 -2,-0.2 0.856 113.4 43.4 -72.0 -39.4 39.2 52.4 77.8 77 77 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.849 111.5 56.2 -74.1 -34.9 37.2 49.9 79.8 78 78 A E H X S+ 0 0 80 -4,-1.7 4,-1.6 -5,-0.2 -2,-0.2 0.847 108.6 46.0 -65.1 -36.3 37.8 51.9 83.1 79 79 A R H X S+ 0 0 101 -4,-1.4 4,-1.4 2,-0.2 -1,-0.2 0.743 114.5 48.9 -76.9 -28.2 36.3 55.1 81.5 80 80 A I H X S+ 0 0 1 -4,-1.0 4,-2.1 2,-0.2 5,-0.2 0.937 112.7 45.0 -75.4 -52.3 33.3 53.1 80.1 81 81 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 5,-0.3 0.925 115.9 49.0 -57.8 -44.9 32.5 51.3 83.4 82 82 A N H X S+ 0 0 98 -4,-1.6 4,-1.6 -5,-0.3 -1,-0.2 0.878 110.7 50.2 -62.1 -39.5 32.9 54.6 85.3 83 83 A R H X S+ 0 0 58 -4,-1.4 4,-1.0 1,-0.2 -1,-0.2 0.800 114.5 43.3 -70.8 -31.5 30.6 56.4 82.8 84 84 A I H X S+ 0 0 0 -4,-2.1 4,-1.3 2,-0.2 7,-0.2 0.853 113.4 49.1 -82.0 -39.6 27.8 53.8 83.0 85 85 A N H < S+ 0 0 13 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.883 111.7 53.3 -65.5 -37.2 27.9 53.4 86.8 86 86 A S H < S+ 0 0 85 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.827 113.2 38.3 -65.4 -41.7 27.9 57.2 87.2 87 87 A Q H < S+ 0 0 102 -4,-1.0 2,-0.5 1,-0.2 -1,-0.2 0.618 114.6 54.9 -90.4 -15.3 24.8 57.9 85.0 88 88 A Y >< - 0 0 32 -4,-1.3 3,-0.5 1,-0.1 -1,-0.2 -0.949 49.8-178.6-128.3 115.0 22.7 54.9 86.1 89 89 A N T 3 S+ 0 0 155 -2,-0.5 -1,-0.1 1,-0.2 31,-0.1 0.728 85.6 67.1 -76.6 -24.2 22.0 54.2 89.8 90 90 A R T 3 S+ 0 0 98 -39,-0.1 2,-0.8 -53,-0.1 -52,-0.5 0.692 79.4 89.1 -70.4 -19.3 20.1 51.1 88.7 91 91 A V E < -B 37 0A 0 -3,-0.5 -54,-0.2 -7,-0.2 3,-0.1 -0.724 55.9-175.6 -81.9 107.8 23.3 49.5 87.5 92 92 A M E S- 0 0 93 -56,-2.7 28,-1.8 -2,-0.8 2,-0.3 0.742 71.0 -2.5 -77.0 -23.3 24.6 47.6 90.6 93 93 A E E -BC 36 119A 64 -57,-0.7 -57,-2.5 26,-0.3 2,-0.4 -0.928 65.4-142.3-167.4 142.4 27.8 46.6 88.8 94 94 A T E -BC 35 118A 0 24,-3.5 24,-3.6 -2,-0.3 2,-0.5 -0.948 7.1-165.6-120.5 130.4 29.4 47.0 85.3 95 95 A K E -BC 34 117A 71 -61,-2.5 -61,-2.5 -2,-0.4 2,-0.5 -0.946 9.5-174.0-112.7 122.9 31.5 44.4 83.3 96 96 A V E -BC 33 116A 0 20,-2.7 20,-2.4 -2,-0.5 2,-0.5 -0.969 4.8-174.1-123.7 122.5 33.4 45.6 80.3 97 97 A R E -BC 32 115A 113 -65,-2.8 -65,-2.4 -2,-0.5 2,-0.5 -0.946 4.6-170.9-114.9 129.2 35.3 43.3 77.9 98 98 A I E -BC 31 114A 0 16,-2.4 16,-1.7 -2,-0.5 2,-0.4 -0.982 2.8-165.5-124.8 130.3 37.4 44.8 75.2 99 99 A T E -BC 30 113A 18 -69,-3.0 -69,-2.5 -2,-0.5 2,-0.8 -0.944 17.1-158.6-121.2 132.9 39.0 42.7 72.4 100 100 A K E -BC 29 112A 24 12,-4.2 12,-2.2 -2,-0.4 -71,-0.1 -0.917 15.2-179.9-102.6 101.5 41.7 43.6 69.9 101 101 A E S S+ 0 0 61 -2,-0.8 8,-0.1 -73,-0.7 -1,-0.1 0.710 78.8 32.4 -78.3 -18.4 41.1 41.0 67.2 102 102 A N S S+ 0 0 121 -74,-0.5 -1,-0.2 10,-0.1 -74,-0.1 -0.450 79.4 162.6-137.9 64.7 43.9 42.3 65.1 103 103 A P - 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