==== 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 PRODUCT COMPLEX 31-MAR-98 2DHN . COMPND 2 MOLECULE: 7,8-DIHYDRONEOPTERIN ALDOLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR M.HENNIG,A.D'ARCY,I.C.HAMPELE,M.G.P.PAGE,C.H.OEFNER,G.DALE . 121 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7413.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 84 69.4 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 . 29 24.0 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 . 13 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 6.6 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 2 1 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 91 0, 0.0 37,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 95.6 20.5 38.9 91.9 2 2 A Q + 0 0 185 34,-0.1 2,-0.3 2,-0.0 36,-0.1 -0.147 360.0 129.0-112.6 35.8 21.7 37.5 88.5 3 3 A D + 0 0 58 2,-0.0 34,-1.1 34,-0.0 2,-0.3 -0.707 33.8 177.4 -89.8 142.7 19.7 39.8 86.2 4 4 A T E -A 36 0A 63 -2,-0.3 2,-0.4 32,-0.2 32,-0.2 -0.976 32.0-150.2-146.9 158.7 21.7 41.6 83.5 5 5 A I E -A 35 0A 16 30,-1.4 30,-2.8 -2,-0.3 2,-0.3 -0.981 35.0-169.9-121.2 133.3 21.4 44.0 80.5 6 6 A F E -A 34 0A 128 -2,-0.4 2,-0.4 28,-0.2 28,-0.2 -0.934 29.7-165.9-134.3 156.8 24.1 43.3 77.9 7 7 A L E -A 33 0A 23 26,-2.2 26,-2.9 -2,-0.3 2,-0.3 -0.942 26.0-167.4-139.1 109.4 25.6 44.7 74.8 8 8 A K E + 0 0 118 -2,-0.4 24,-0.2 24,-0.2 23,-0.0 -0.802 57.5 2.7-105.6 142.3 27.8 42.1 73.0 9 9 A G E + 0 0 28 -2,-0.3 23,-0.2 1,-0.2 -1,-0.2 0.755 69.9 174.2 58.5 31.7 30.3 42.5 70.2 10 10 A M E -A 31 0A 17 21,-2.6 21,-2.8 -3,-0.2 2,-0.4 -0.440 15.5-157.7 -64.6 143.0 30.1 46.3 69.8 11 11 A R E +A 30 0A 119 19,-0.2 2,-0.4 -2,-0.1 19,-0.2 -0.992 17.8 171.5-132.7 129.3 32.8 47.3 67.3 12 12 A F E -A 29 0A 5 17,-2.1 17,-2.7 -2,-0.4 2,-0.5 -0.985 31.0-129.0-135.4 142.5 34.4 50.6 66.9 13 13 A Y E +A 28 0A 102 -2,-0.4 2,-0.3 15,-0.2 15,-0.2 -0.820 45.9 159.5 -91.2 130.0 37.3 51.7 64.7 14 14 A G E -A 27 0A 3 13,-2.6 13,-1.8 -2,-0.5 52,-0.1 -0.894 49.2-129.3-146.0 174.2 39.8 53.5 66.9 15 15 A Y + 0 0 111 -2,-0.3 11,-0.1 11,-0.2 2,-0.1 0.043 56.5 135.9-116.4 23.9 43.4 54.6 67.2 16 16 A H + 0 0 2 49,-0.2 55,-0.2 11,-0.2 2,-0.2 -0.413 24.6 105.2 -73.6 147.2 44.2 53.4 70.8 17 17 A G - 0 0 0 53,-2.4 55,-0.2 -2,-0.1 6,-0.1 -0.677 69.2-111.1 152.2 153.7 47.5 51.6 71.5 18 18 A A S S+ 0 0 71 53,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.817 96.1 75.3 -76.3 -32.6 50.9 52.0 73.1 19 19 A L S >> S- 0 0 91 52,-0.2 4,-1.2 1,-0.1 3,-1.2 -0.720 78.6-136.8 -87.6 125.2 52.8 51.9 69.7 20 20 A S H 3> S+ 0 0 89 -2,-0.5 4,-1.0 1,-0.3 -1,-0.1 0.731 100.5 62.3 -50.8 -29.9 52.7 55.1 67.6 21 21 A A H 3> S+ 0 0 45 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.904 106.0 45.3 -65.3 -40.1 52.1 53.1 64.3 22 22 A E H <> S+ 0 0 21 -3,-1.2 4,-1.5 2,-0.2 -1,-0.2 0.779 108.0 55.6 -74.8 -25.7 48.9 51.7 65.6 23 23 A N H < S+ 0 0 52 -4,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.746 111.7 50.6 -72.6 -23.0 47.7 55.1 66.9 24 24 A E H < S+ 0 0 150 -4,-1.0 -2,-0.2 -5,-0.3 -1,-0.1 0.943 123.7 20.5 -80.7 -54.9 48.4 56.1 63.3 25 25 A I H < S- 0 0 114 -4,-2.4 -3,-0.2 1,-0.1 -2,-0.1 0.831 93.1-160.7 -89.3 -32.8 46.4 53.4 61.3 26 26 A G < - 0 0 5 -4,-1.5 2,-0.3 -5,-0.3 -11,-0.2 -0.324 3.7-144.2 86.3-171.5 44.0 52.2 63.9 27 27 A Q E -A 14 0A 17 -13,-1.8 -13,-2.6 -2,-0.1 2,-0.3 -0.958 29.5 -72.2-179.3 174.0 42.0 49.0 64.0 28 28 A I E -A 13 0A 64 -2,-0.3 73,-0.5 -15,-0.2 2,-0.4 -0.688 38.7-158.8 -88.1 140.7 38.6 47.6 65.1 29 29 A F E -AB 12 100A 0 -17,-2.7 -17,-2.1 -2,-0.3 2,-0.5 -0.984 5.7-150.8-119.0 127.2 38.0 47.2 68.9 30 30 A K E -AB 11 99A 51 69,-2.7 69,-3.3 -2,-0.4 2,-0.4 -0.902 15.7-168.4-103.2 128.1 35.3 44.7 70.1 31 31 A V E -AB 10 98A 0 -21,-2.8 -21,-2.6 -2,-0.5 2,-0.5 -0.955 14.3-171.0-123.9 134.6 33.5 45.6 73.3 32 32 A D E - B 0 97A 13 65,-2.1 65,-2.4 -2,-0.4 2,-0.5 -0.987 8.9-173.7-119.6 124.4 31.2 43.6 75.6 33 33 A V E -AB 7 96A 0 -26,-2.9 -26,-2.2 -2,-0.5 2,-0.4 -0.990 1.4-175.6-123.2 124.4 29.4 45.4 78.4 34 34 A T E -AB 6 95A 30 61,-2.1 61,-2.6 -2,-0.5 2,-0.4 -0.975 8.4-160.1-118.6 132.5 27.4 43.5 80.9 35 35 A L E -AB 5 94A 0 -30,-2.8 -30,-1.4 -2,-0.4 2,-0.8 -0.951 15.4-139.7-119.6 130.4 25.4 45.3 83.6 36 36 A K E +AB 4 93A 75 57,-2.6 56,-3.1 -2,-0.4 57,-0.7 -0.772 43.0 152.7 -85.2 110.5 24.1 44.0 87.0 37 37 A V - 0 0 0 -34,-1.1 2,-0.7 -2,-0.8 54,-0.1 -0.997 49.8-119.3-142.2 136.7 20.7 45.6 87.3 38 38 A D - 0 0 62 52,-0.5 3,-0.3 -2,-0.4 4,-0.3 -0.702 30.8-177.7 -77.0 115.3 17.6 44.3 89.1 39 39 A L > + 0 0 46 -2,-0.7 4,-2.2 1,-0.2 -1,-0.1 0.254 54.4 99.0-102.0 11.5 15.0 44.0 86.3 40 40 A S H > S+ 0 0 78 2,-0.2 4,-1.1 3,-0.2 5,-0.2 0.854 82.1 51.8 -67.3 -33.2 12.1 42.8 88.4 41 41 A E H >> S+ 0 0 68 -3,-0.3 4,-2.4 2,-0.2 3,-1.4 0.996 116.1 38.4 -66.5 -60.3 10.5 46.3 88.5 42 42 A A H 3> S+ 0 0 16 8,-0.7 4,-2.9 -4,-0.3 -2,-0.2 0.865 109.4 66.8 -56.4 -35.2 10.6 46.9 84.7 43 43 A G H 3< S+ 0 0 67 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.818 111.4 31.1 -57.0 -31.5 9.7 43.2 84.4 44 44 A R H << S+ 0 0 188 -3,-1.4 -2,-0.2 -4,-1.1 -1,-0.2 0.861 125.6 41.7 -95.9 -37.9 6.3 43.9 85.9 45 45 A T H < S- 0 0 54 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.776 81.6-148.8 -80.5 -29.7 5.6 47.5 84.8 46 46 A D < + 0 0 155 -4,-2.9 2,-0.5 -5,-0.3 -4,-0.1 0.715 51.7 136.8 66.1 19.6 6.9 47.3 81.2 47 47 A N > - 0 0 87 -6,-0.2 3,-1.7 -5,-0.2 -1,-0.2 -0.875 54.9-144.6-101.8 126.1 7.9 51.0 81.5 48 48 A V G > S+ 0 0 87 -2,-0.5 3,-1.6 1,-0.3 -1,-0.1 0.796 94.3 72.6 -60.3 -27.7 11.3 51.8 80.0 49 49 A I G 3 S+ 0 0 129 1,-0.3 -1,-0.3 3,-0.1 4,-0.1 0.694 90.6 59.5 -60.4 -20.9 11.9 54.4 82.8 50 50 A D G < S+ 0 0 23 -3,-1.7 -8,-0.7 -9,-0.1 -1,-0.3 0.220 106.9 44.1 -93.9 12.1 12.4 51.5 85.4 51 51 A T S < S- 0 0 37 -3,-1.6 2,-0.6 -10,-0.1 39,-0.1 -0.806 97.2 -86.9-139.5-178.5 15.4 49.9 83.7 52 52 A V - 0 0 6 -2,-0.3 2,-0.5 38,-0.1 -3,-0.1 -0.881 42.7-126.0 -98.7 124.5 18.6 51.1 82.1 53 53 A H >> - 0 0 83 -2,-0.6 4,-1.5 1,-0.2 3,-0.7 -0.585 13.5-152.2 -69.9 115.1 18.0 51.9 78.4 54 54 A Y H 3> S+ 0 0 162 -2,-0.5 4,-2.1 1,-0.2 5,-0.2 0.804 91.4 63.0 -62.3 -29.3 20.6 49.9 76.3 55 55 A G H 3> S+ 0 0 26 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.909 104.0 47.9 -61.9 -39.0 20.6 52.5 73.5 56 56 A E H <> S+ 0 0 89 -3,-0.7 4,-1.9 2,-0.2 -1,-0.2 0.902 108.2 53.9 -68.6 -41.1 22.0 55.1 75.9 57 57 A V H X S+ 0 0 0 -4,-1.5 4,-2.7 1,-0.2 -1,-0.2 0.900 106.3 53.0 -58.3 -43.3 24.6 52.8 77.2 58 58 A F H X S+ 0 0 67 -4,-2.1 4,-3.3 1,-0.2 -1,-0.2 0.893 105.9 53.9 -58.6 -43.1 25.8 52.2 73.7 59 59 A E H X S+ 0 0 95 -4,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.899 109.1 49.0 -60.0 -39.9 26.1 55.9 73.2 60 60 A E H X S+ 0 0 38 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.951 112.3 46.1 -65.7 -48.8 28.3 56.1 76.3 61 61 A V H >X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 3,-0.7 0.951 113.5 51.2 -57.1 -49.0 30.5 53.2 75.1 62 62 A K H 3X S+ 0 0 76 -4,-3.3 4,-2.7 1,-0.3 -1,-0.2 0.908 103.4 57.8 -53.5 -49.7 30.7 54.8 71.6 63 63 A S H 3< S+ 0 0 44 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.815 115.3 36.7 -54.5 -33.6 31.7 58.2 73.0 64 64 A I H X< S+ 0 0 2 -4,-1.3 3,-1.0 -3,-0.7 -2,-0.2 0.929 116.7 48.2 -86.4 -49.3 34.8 56.7 74.7 65 65 A M H 3< S+ 0 0 1 -4,-2.9 -49,-0.2 1,-0.2 -2,-0.2 0.813 121.9 38.0 -60.1 -31.7 35.8 54.1 72.2 66 66 A E T 3< S+ 0 0 102 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.359 107.8 76.8-101.3 2.7 35.6 56.7 69.4 67 67 A G S < S- 0 0 30 -3,-1.0 -3,-0.1 1,-0.3 -4,-0.0 -0.019 95.0 -12.3 -93.1-159.1 36.9 59.7 71.3 68 68 A K S S- 0 0 123 1,-0.1 -1,-0.3 -54,-0.1 2,-0.2 0.093 76.3-107.2 -36.5 142.2 40.5 60.6 72.3 69 69 A A - 0 0 60 -3,-0.1 2,-0.3 -54,-0.1 -1,-0.1 -0.535 36.1-174.7 -80.7 140.9 43.2 58.0 71.9 70 70 A V - 0 0 20 -2,-0.2 -53,-2.4 1,-0.1 3,-0.0 -0.859 30.4-124.7-130.1 164.3 44.8 56.2 74.9 71 71 A N S S+ 0 0 101 -2,-0.3 2,-0.3 -55,-0.2 -53,-0.3 0.882 85.6 49.9 -78.1 -39.2 47.6 53.7 75.2 72 72 A L > - 0 0 91 -55,-0.2 4,-1.5 1,-0.1 3,-0.1 -0.829 59.8-145.7-116.4 146.3 45.8 50.9 77.1 73 73 A L H > S+ 0 0 16 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.836 105.5 63.7 -63.4 -35.7 42.6 48.9 76.8 74 74 A E H > S+ 0 0 93 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.913 103.8 45.7 -53.8 -48.1 42.6 48.9 80.6 75 75 A H H > S+ 0 0 97 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.855 111.8 50.3 -66.4 -39.6 42.2 52.7 80.6 76 76 A L H X S+ 0 0 1 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.929 113.6 46.5 -64.8 -44.7 39.4 52.7 78.0 77 77 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.851 110.9 52.0 -65.1 -37.9 37.6 50.0 80.0 78 78 A E H X S+ 0 0 82 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.879 111.0 48.2 -65.6 -40.9 38.1 51.9 83.2 79 79 A R H X S+ 0 0 67 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.888 112.8 48.6 -66.3 -41.0 36.6 55.1 81.6 80 80 A I H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.948 112.8 45.9 -64.9 -50.6 33.7 53.1 80.2 81 81 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.883 114.3 48.9 -60.9 -39.7 32.8 51.4 83.5 82 82 A N H X S+ 0 0 96 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.846 109.6 52.9 -69.5 -33.1 33.1 54.7 85.4 83 83 A R H X S+ 0 0 62 -4,-1.7 4,-1.5 2,-0.2 -2,-0.2 0.935 113.5 42.0 -67.2 -45.6 30.9 56.4 82.9 84 84 A I H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.912 114.2 50.5 -69.3 -44.7 28.2 53.9 83.2 85 85 A N H < S+ 0 0 13 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.880 109.9 52.0 -61.1 -39.3 28.4 53.6 87.0 86 86 A S H < S+ 0 0 86 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.857 116.3 36.9 -64.3 -41.8 28.2 57.5 87.4 87 87 A Q H < S+ 0 0 99 -4,-1.5 2,-0.4 1,-0.2 -1,-0.2 0.527 114.0 55.0 -94.0 -8.8 25.1 58.0 85.3 88 88 A Y >< + 0 0 33 -4,-1.3 3,-1.3 1,-0.1 -1,-0.2 -0.826 50.4 177.7-132.4 97.6 23.1 55.0 86.2 89 89 A N T 3 S+ 0 0 144 -2,-0.4 -1,-0.1 1,-0.3 31,-0.1 0.794 81.8 66.5 -66.2 -28.0 22.4 54.4 89.8 90 90 A R T 3 S+ 0 0 92 -39,-0.1 2,-0.6 -53,-0.1 -52,-0.5 0.698 82.1 92.0 -65.3 -18.6 20.3 51.3 89.0 91 91 A V < - 0 0 1 -3,-1.3 -54,-0.2 -7,-0.2 3,-0.1 -0.703 53.5-178.8 -81.8 120.7 23.5 49.7 87.8 92 92 A M + 0 0 74 -56,-3.1 28,-2.1 -2,-0.6 2,-0.3 0.751 69.8 6.3 -88.1 -27.6 25.1 47.7 90.7 93 93 A E E -BC 36 119A 72 -57,-0.7 -57,-2.6 26,-0.3 2,-0.5 -0.944 62.3-151.7-159.8 134.2 28.2 46.5 88.8 94 94 A T E -BC 35 118A 0 24,-2.9 24,-2.6 -2,-0.3 2,-0.5 -0.947 7.8-168.9-113.6 122.5 29.7 47.1 85.3 95 95 A K E -BC 34 117A 71 -61,-2.6 -61,-2.1 -2,-0.5 2,-0.4 -0.943 8.2-173.8-108.4 129.0 31.8 44.5 83.5 96 96 A V E -BC 33 116A 0 20,-2.0 20,-2.1 -2,-0.5 2,-0.4 -0.992 6.0-174.1-127.5 130.5 33.6 45.7 80.3 97 97 A R E -BC 32 115A 109 -65,-2.4 -65,-2.1 -2,-0.4 2,-0.5 -0.986 3.1-171.5-122.3 126.2 35.6 43.4 78.0 98 98 A I E -BC 31 114A 0 16,-2.6 16,-1.9 -2,-0.4 2,-0.4 -0.981 4.6-167.8-124.7 126.0 37.6 45.0 75.2 99 99 A T E -BC 30 113A 15 -69,-3.3 -69,-2.7 -2,-0.5 2,-0.7 -0.917 16.0-157.2-115.9 137.2 39.2 42.7 72.6 100 100 A K E -BC 29 112A 21 12,-2.8 12,-1.4 -2,-0.4 -71,-0.1 -0.943 12.1-176.1-106.7 102.1 41.8 43.6 69.9 101 101 A E S S+ 0 0 63 -2,-0.7 8,-0.2 -73,-0.5 -1,-0.1 0.758 82.3 29.7 -74.7 -20.7 41.2 40.9 67.3 102 102 A N S S+ 0 0 108 -74,-0.4 -1,-0.3 -3,-0.1 -74,-0.1 -0.473 81.8 160.6-136.8 62.7 44.1 42.2 65.2 103 103 A P - 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