==== 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 PTERIN BINDING 31-MAR-98 1DHN . 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) . 7564.0 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 . 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 . 12 9.9 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 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 91 0, 0.0 37,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 109.0 20.4 38.9 92.4 2 2 A Q + 0 0 191 2,-0.0 2,-0.2 34,-0.0 36,-0.1 0.139 360.0 125.3-110.1 15.3 21.5 37.5 89.0 3 3 A D + 0 0 61 33,-0.0 34,-0.9 2,-0.0 2,-0.3 -0.546 35.5 179.8 -75.8 146.7 19.6 39.8 86.6 4 4 A T E -A 36 0A 65 32,-0.2 2,-0.4 -2,-0.2 32,-0.2 -0.973 28.5-147.3-147.3 155.5 21.7 41.5 83.9 5 5 A I E -A 35 0A 9 30,-2.1 30,-3.4 -2,-0.3 2,-0.3 -0.972 33.3-169.6-116.7 135.0 21.4 43.9 81.0 6 6 A F E -A 34 0A 128 -2,-0.4 2,-0.4 28,-0.2 28,-0.2 -0.949 28.8-165.8-135.8 155.1 24.0 43.3 78.3 7 7 A L E -A 33 0A 18 26,-2.3 26,-2.5 -2,-0.3 2,-0.4 -0.976 26.5-162.1-134.4 113.6 25.5 44.7 75.1 8 8 A K E - 0 0 162 -2,-0.4 24,-0.2 24,-0.2 -2,-0.0 -0.856 56.4 -2.8-108.7 141.0 27.5 42.1 73.1 9 9 A G E + 0 0 27 -2,-0.4 2,-0.3 1,-0.2 23,-0.2 0.814 68.7 177.0 58.0 35.5 30.1 42.4 70.4 10 10 A M E -A 31 0A 14 21,-2.3 21,-2.7 -3,-0.2 2,-0.4 -0.570 15.0-156.5 -69.0 127.1 30.0 46.2 70.0 11 11 A R E +A 30 0A 117 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.938 17.6 172.7-115.2 133.5 32.7 47.1 67.4 12 12 A F E -A 29 0A 4 17,-2.3 17,-2.9 -2,-0.4 2,-0.7 -0.993 30.3-131.9-136.7 141.8 34.4 50.4 67.1 13 13 A Y E +A 28 0A 112 -2,-0.4 2,-0.2 15,-0.2 15,-0.2 -0.864 46.3 158.5 -93.8 121.1 37.3 51.5 64.9 14 14 A G E -A 27 0A 2 13,-2.5 13,-1.9 -2,-0.7 52,-0.1 -0.794 48.1-129.0-135.6 179.8 39.7 53.4 67.2 15 15 A Y + 0 0 107 52,-0.3 11,-0.2 -2,-0.2 54,-0.1 0.190 56.1 132.8-120.4 17.6 43.3 54.5 67.5 16 16 A H + 0 0 0 49,-0.2 55,-0.2 11,-0.1 2,-0.2 -0.251 23.6 106.3 -70.5 153.5 44.2 53.3 71.0 17 17 A G S S- 0 0 0 53,-2.4 55,-0.2 1,-0.1 6,-0.1 -0.545 70.5-110.9 145.4 147.0 47.4 51.5 71.7 18 18 A A S S+ 0 0 76 53,-0.3 2,-0.5 -2,-0.2 53,-0.1 0.622 94.0 87.8 -75.5 -11.7 50.8 52.0 73.3 19 19 A L S >> S- 0 0 87 52,-0.2 4,-1.9 1,-0.1 3,-1.1 -0.772 74.6-140.1 -97.4 127.6 52.5 51.8 69.9 20 20 A S H 3> S+ 0 0 94 -2,-0.5 4,-1.4 1,-0.3 -1,-0.1 0.894 105.6 53.5 -45.2 -50.6 52.8 55.0 67.6 21 21 A A H 3> S+ 0 0 50 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.805 105.8 53.6 -59.5 -31.2 52.0 53.0 64.5 22 22 A E H <> S+ 0 0 16 -3,-1.1 4,-3.0 2,-0.2 -1,-0.2 0.932 106.9 50.9 -67.1 -48.7 48.7 51.7 66.2 23 23 A N H < S+ 0 0 60 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.778 114.8 45.9 -57.0 -31.3 47.6 55.3 67.0 24 24 A E H < S+ 0 0 160 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.919 124.7 27.4 -78.3 -50.4 48.3 56.1 63.3 25 25 A I H < S- 0 0 116 -4,-2.5 -3,-0.2 -5,-0.1 -2,-0.2 0.865 91.3-160.9 -83.2 -42.4 46.6 53.1 61.6 26 26 A G < - 0 0 6 -4,-3.0 2,-0.3 -5,-0.3 -11,-0.2 -0.237 1.8-148.5 82.3-178.3 43.9 52.2 64.2 27 27 A Q E -A 14 0A 17 -13,-1.9 -13,-2.5 -15,-0.1 2,-0.4 -0.943 28.3 -76.5-176.0 169.9 42.1 48.8 64.4 28 28 A I E -A 13 0A 72 -2,-0.3 73,-0.6 -15,-0.2 74,-0.4 -0.717 38.1-158.9 -86.0 135.5 38.7 47.4 65.5 29 29 A F E -AB 12 100A 0 -17,-2.9 -17,-2.3 -2,-0.4 2,-0.4 -0.959 5.7-150.8-114.5 133.3 38.0 47.1 69.2 30 30 A K E -AB 11 99A 52 69,-2.5 69,-3.0 -2,-0.4 2,-0.4 -0.923 15.6-168.1-106.9 132.8 35.3 44.7 70.3 31 31 A V E -AB 10 98A 0 -21,-2.7 -21,-2.3 -2,-0.4 2,-0.4 -0.976 14.2-172.1-129.6 134.3 33.4 45.5 73.6 32 32 A D E - B 0 97A 20 65,-2.6 65,-2.8 -2,-0.4 2,-0.4 -0.990 9.2-171.1-120.9 128.8 31.1 43.5 75.8 33 33 A V E -AB 7 96A 0 -26,-2.5 -26,-2.3 -2,-0.4 2,-0.5 -0.987 3.1-174.6-123.6 127.0 29.3 45.3 78.6 34 34 A T E -AB 6 95A 44 61,-2.4 61,-2.8 -2,-0.4 2,-0.5 -0.994 7.8-161.9-124.2 125.1 27.3 43.5 81.3 35 35 A L E -AB 5 94A 0 -30,-3.4 -30,-2.1 -2,-0.5 2,-0.9 -0.921 16.3-139.2-112.3 126.9 25.3 45.4 83.9 36 36 A K E +AB 4 93A 62 57,-2.8 56,-3.1 -2,-0.5 57,-0.7 -0.768 42.5 156.2 -82.8 106.0 24.0 44.0 87.1 37 37 A V E - B 0 91A 0 -2,-0.9 2,-0.8 -34,-0.9 54,-0.1 -0.998 48.1-120.8-135.5 134.5 20.5 45.6 87.4 38 38 A D - 0 0 68 52,-0.5 3,-0.3 -2,-0.4 4,-0.3 -0.685 32.3-179.3 -76.7 112.3 17.4 44.4 89.3 39 39 A L > + 0 0 47 -2,-0.8 4,-2.0 1,-0.2 -1,-0.1 0.244 52.1 97.0 -99.2 11.0 14.8 43.9 86.5 40 40 A S H > S+ 0 0 79 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.847 81.8 52.6 -71.8 -33.0 11.8 42.8 88.5 41 41 A E H >> S+ 0 0 65 -3,-0.3 4,-3.2 2,-0.2 3,-0.7 0.986 115.1 41.7 -65.5 -52.6 10.1 46.2 88.7 42 42 A A H 3> S+ 0 0 18 8,-0.5 4,-2.7 -4,-0.3 -2,-0.2 0.844 110.7 58.2 -59.6 -36.8 10.4 46.6 84.9 43 43 A G H 3< S+ 0 0 67 -4,-2.0 -1,-0.3 2,-0.2 -2,-0.2 0.859 114.3 38.5 -61.5 -33.2 9.3 43.0 84.5 44 44 A R H << S+ 0 0 192 -4,-1.5 -2,-0.2 -3,-0.7 -1,-0.2 0.947 126.3 33.5 -79.5 -54.2 6.2 43.9 86.4 45 45 A T H < S- 0 0 44 -4,-3.2 -3,-0.2 -5,-0.1 -2,-0.2 0.797 79.1-149.2 -76.5 -35.5 5.5 47.3 85.0 46 46 A D < + 0 0 154 -4,-2.7 2,-0.6 -5,-0.3 -4,-0.1 0.693 51.4 140.3 67.7 17.8 6.7 47.1 81.4 47 47 A N > - 0 0 85 -6,-0.2 3,-2.4 1,-0.1 -1,-0.3 -0.843 54.8-142.4 -98.1 120.4 7.5 50.8 81.8 48 48 A V G > S+ 0 0 98 -2,-0.6 3,-1.2 1,-0.3 -1,-0.1 0.726 96.0 70.6 -53.4 -20.2 10.8 51.7 80.1 49 49 A I G 3 S+ 0 0 128 1,-0.2 -1,-0.3 3,-0.1 4,-0.0 0.582 87.4 64.3 -77.3 -7.9 11.5 54.2 83.0 50 50 A D G < S+ 0 0 21 -3,-2.4 -8,-0.5 -8,-0.1 -1,-0.2 0.322 104.1 45.5 -96.9 6.6 12.1 51.3 85.5 51 51 A T S < S- 0 0 32 -3,-1.2 2,-0.5 -4,-0.1 39,-0.1 -0.756 91.5 -92.0-137.2-179.1 15.2 49.9 83.7 52 52 A V - 0 0 4 -2,-0.2 2,-0.6 38,-0.1 -3,-0.1 -0.902 42.2-126.8 -99.8 122.8 18.4 51.1 82.1 53 53 A H >> - 0 0 89 -2,-0.5 4,-1.6 1,-0.1 3,-1.0 -0.659 8.3-149.2 -75.2 119.4 18.0 51.7 78.3 54 54 A Y H 3> S+ 0 0 131 -2,-0.6 4,-2.6 1,-0.3 5,-0.2 0.804 95.0 62.5 -53.3 -42.3 20.6 49.8 76.2 55 55 A G H 3> S+ 0 0 31 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.888 103.7 47.1 -53.7 -43.2 20.6 52.5 73.6 56 56 A E H <> S+ 0 0 101 -3,-1.0 4,-1.7 2,-0.2 -1,-0.2 0.895 111.1 51.9 -68.6 -37.4 21.9 55.1 76.0 57 57 A V H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.927 107.6 51.9 -63.5 -44.7 24.6 52.7 77.3 58 58 A F H X S+ 0 0 72 -4,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.908 107.0 54.4 -57.6 -43.8 25.8 52.0 73.7 59 59 A E H X S+ 0 0 101 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.886 109.3 47.9 -58.4 -39.3 26.1 55.8 73.2 60 60 A E H X S+ 0 0 37 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.943 112.5 47.1 -66.3 -49.9 28.3 56.1 76.2 61 61 A V H >X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 3,-0.6 0.951 113.0 50.8 -55.9 -49.3 30.5 53.2 75.2 62 62 A K H 3X S+ 0 0 71 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.867 105.0 54.9 -56.5 -45.3 30.8 54.6 71.7 63 63 A S H 3< S+ 0 0 61 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.816 115.9 39.7 -59.6 -34.5 31.7 58.2 72.9 64 64 A I H X< S+ 0 0 11 -4,-1.4 3,-0.8 -3,-0.6 -2,-0.2 0.895 117.8 46.6 -81.1 -44.7 34.7 56.7 74.8 65 65 A M H 3< S+ 0 0 0 -4,-2.9 -50,-0.2 1,-0.2 -49,-0.2 0.835 120.1 38.4 -68.7 -35.4 35.7 54.1 72.2 66 66 A E T 3< S+ 0 0 101 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.247 107.8 81.5 -99.8 9.9 35.6 56.5 69.3 67 67 A G S < S- 0 0 36 -3,-0.8 -52,-0.3 1,-0.3 -3,-0.1 -0.048 93.4 -15.2 -94.5-157.4 37.0 59.4 71.2 68 68 A K S S- 0 0 165 1,-0.1 -1,-0.3 -54,-0.1 2,-0.2 -0.047 73.9-111.7 -44.3 132.1 40.6 60.4 72.1 69 69 A A - 0 0 38 -3,-0.1 2,-0.3 -54,-0.1 -1,-0.1 -0.482 38.0-176.6 -71.3 136.7 43.2 57.6 71.7 70 70 A V - 0 0 14 -2,-0.2 -53,-2.4 1,-0.1 3,-0.0 -0.773 32.2-117.3-125.0 172.6 44.7 56.3 74.9 71 71 A N S S+ 0 0 104 -2,-0.3 -53,-0.3 -55,-0.2 2,-0.3 0.954 85.2 52.1 -79.4 -47.0 47.4 53.7 75.5 72 72 A L > - 0 0 86 -55,-0.2 4,-1.6 1,-0.1 3,-0.2 -0.700 56.0-149.5-107.4 148.9 45.5 51.0 77.4 73 73 A L H > S+ 0 0 16 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.822 106.3 62.9 -70.0 -32.4 42.5 48.9 77.1 74 74 A E H > S+ 0 0 90 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.862 104.7 45.3 -60.2 -40.0 42.5 49.0 81.0 75 75 A H H > S+ 0 0 90 -3,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.856 111.7 51.1 -73.2 -39.7 42.0 52.8 80.9 76 76 A L H X S+ 0 0 2 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.941 113.3 45.0 -63.1 -47.9 39.3 52.7 78.3 77 77 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.822 111.0 54.1 -64.2 -36.4 37.3 50.0 80.3 78 78 A E H X S+ 0 0 78 -4,-1.4 4,-2.1 -5,-0.2 -1,-0.2 0.874 109.9 48.0 -63.6 -42.4 37.9 52.0 83.5 79 79 A R H X S+ 0 0 106 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.891 113.7 46.9 -66.4 -42.0 36.4 55.1 81.8 80 80 A I H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.3 0.942 113.6 46.3 -65.8 -49.9 33.4 53.1 80.5 81 81 A A H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.3 0.942 115.2 48.0 -58.9 -45.7 32.6 51.4 83.8 82 82 A N H X S+ 0 0 96 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.890 111.1 50.9 -64.4 -35.7 33.0 54.7 85.6 83 83 A R H X S+ 0 0 63 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.934 114.4 42.5 -67.6 -45.0 30.7 56.4 83.0 84 84 A I H X S+ 0 0 0 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.924 114.9 49.3 -69.5 -43.3 27.9 53.8 83.4 85 85 A N H < S+ 0 0 13 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.879 111.1 51.0 -64.2 -38.6 28.2 53.6 87.2 86 86 A S H < S+ 0 0 89 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.875 115.4 39.5 -66.3 -43.1 28.0 57.4 87.5 87 87 A Q H < S+ 0 0 104 -4,-1.7 2,-0.5 1,-0.2 -1,-0.2 0.676 113.8 51.8 -85.3 -18.6 25.0 58.0 85.4 88 88 A Y >< - 0 0 31 -4,-1.7 3,-1.4 -5,-0.1 -1,-0.2 -0.884 52.5-176.9-125.9 103.4 22.8 55.0 86.4 89 89 A N T 3 S+ 0 0 148 -2,-0.5 -1,-0.1 1,-0.3 31,-0.1 0.779 84.5 65.4 -65.5 -27.4 22.2 54.4 90.1 90 90 A R T 3 S+ 0 0 97 -39,-0.1 2,-0.7 -53,-0.1 -52,-0.5 0.632 79.7 93.0 -69.1 -17.2 20.2 51.2 89.3 91 91 A V E < -B 37 0A 0 -3,-1.4 -54,-0.2 -7,-0.2 3,-0.1 -0.757 54.9-175.8 -81.3 113.4 23.4 49.6 88.0 92 92 A M E - 0 0 95 -56,-3.1 28,-2.3 -2,-0.7 2,-0.3 0.751 69.8 -1.1 -78.8 -26.7 24.8 47.7 91.0 93 93 A E E -BC 36 119A 62 -57,-0.7 -57,-2.8 26,-0.3 2,-0.5 -0.955 63.2-143.6-166.1 142.9 28.0 46.7 89.1 94 94 A T E -BC 35 118A 0 24,-2.9 24,-2.8 -2,-0.3 2,-0.5 -0.962 7.2-165.3-120.2 126.9 29.5 47.1 85.6 95 95 A K E -BC 34 117A 73 -61,-2.8 -61,-2.4 -2,-0.5 2,-0.5 -0.936 9.5-172.9-109.4 127.4 31.6 44.5 83.7 96 96 A V E -BC 33 116A 0 20,-2.1 20,-2.6 -2,-0.5 2,-0.4 -0.988 5.1-175.7-126.5 122.1 33.5 45.7 80.7 97 97 A R E -BC 32 115A 116 -65,-2.8 -65,-2.6 -2,-0.5 2,-0.4 -0.975 3.8-173.6-116.8 126.4 35.4 43.4 78.4 98 98 A I E -BC 31 114A 0 16,-2.3 16,-1.9 -2,-0.4 2,-0.4 -0.993 3.4-169.3-124.9 128.1 37.5 44.9 75.5 99 99 A T E -BC 30 113A 17 -69,-3.0 -69,-2.5 -2,-0.4 2,-0.8 -0.953 17.9-157.0-123.0 131.3 39.2 42.7 72.9 100 100 A K E -BC 29 112A 22 12,-3.5 12,-2.2 -2,-0.4 -71,-0.1 -0.942 13.2-177.6-100.3 106.2 41.7 43.6 70.2 101 101 A E S S+ 0 0 62 -2,-0.8 8,-0.2 -73,-0.6 -1,-0.2 0.774 80.9 31.9 -77.9 -22.4 41.2 40.9 67.7 102 102 A N S S+ 0 0 122 -74,-0.4 -1,-0.2 -3,-0.1 -74,-0.1 -0.485 78.4 158.3-134.6 61.7 44.0 42.2 65.5 103 103 A P - 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