==== 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 29-JUL-04 1U68 . 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) . 7604.0 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 . 30 24.8 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 . 15 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 4.1 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 90 0, 0.0 37,-0.0 0, 0.0 36,-0.0 0.000 360.0 360.0 360.0 109.9 20.5 38.9 91.9 2 2 A Q + 0 0 188 34,-0.1 2,-0.1 2,-0.0 36,-0.1 0.274 360.0 124.6-105.1 13.5 21.4 37.4 88.6 3 3 A D + 0 0 68 33,-0.0 34,-1.0 1,-0.0 2,-0.3 -0.434 36.7 179.9 -73.5 145.5 19.5 39.7 86.2 4 4 A T E -A 36 0A 66 32,-0.2 2,-0.4 -2,-0.1 32,-0.2 -0.995 28.4-149.3-148.8 153.2 21.5 41.4 83.5 5 5 A I E -A 35 0A 17 30,-2.1 30,-3.1 -2,-0.3 2,-0.3 -0.972 33.4-166.5-116.6 134.1 21.3 43.9 80.6 6 6 A F E -A 34 0A 129 -2,-0.4 2,-0.4 28,-0.2 28,-0.2 -0.925 30.6-169.3-135.5 156.6 23.8 43.2 77.8 7 7 A L E -A 33 0A 18 26,-2.3 26,-2.8 -2,-0.3 2,-0.4 -0.935 26.7-163.8-136.8 108.6 25.4 44.6 74.7 8 8 A K E - 0 0 162 -2,-0.4 24,-0.2 24,-0.2 -2,-0.0 -0.791 56.8 -2.7-106.9 139.1 27.5 42.1 72.8 9 9 A G E + 0 0 23 -2,-0.4 23,-0.2 1,-0.2 -1,-0.2 0.825 69.7 176.6 61.3 35.7 30.1 42.5 70.1 10 10 A M E -A 31 0A 13 21,-2.9 21,-3.5 -3,-0.3 2,-0.4 -0.515 14.3-157.8 -67.8 139.7 29.9 46.2 69.8 11 11 A R E +A 30 0A 120 19,-0.2 2,-0.3 -2,-0.2 19,-0.2 -0.983 17.4 171.9-130.4 132.1 32.6 47.2 67.3 12 12 A F E -A 29 0A 4 17,-2.4 17,-3.2 -2,-0.4 2,-0.7 -0.954 31.0-128.6-133.8 150.3 34.3 50.5 66.8 13 13 A Y E +A 28 0A 109 -2,-0.3 15,-0.2 15,-0.2 2,-0.2 -0.904 46.7 156.0-101.3 114.4 37.2 51.7 64.7 14 14 A G E -A 27 0A 2 13,-2.2 13,-2.4 -2,-0.7 52,-0.1 -0.720 47.0-131.4-129.5-179.6 39.6 53.5 66.9 15 15 A Y + 0 0 104 52,-0.3 11,-0.2 11,-0.2 54,-0.1 0.127 55.6 130.9-123.1 20.2 43.3 54.5 67.2 16 16 A H + 0 0 1 49,-0.2 55,-0.2 11,-0.1 2,-0.1 -0.138 24.2 105.9 -67.7 170.1 44.2 53.5 70.8 17 17 A G S S- 0 0 0 53,-2.3 55,-0.2 1,-0.1 6,-0.2 -0.260 70.9-107.5 127.9 146.0 47.3 51.5 71.5 18 18 A A S S+ 0 0 75 53,-0.4 2,-0.4 -2,-0.1 53,-0.1 0.559 93.8 85.9 -77.7 -11.7 50.8 52.2 73.0 19 19 A L S >> S- 0 0 85 52,-0.2 4,-1.7 1,-0.1 3,-0.6 -0.786 75.7-138.4 -95.7 132.6 52.5 51.9 69.6 20 20 A S H 3> S+ 0 0 97 -2,-0.4 4,-1.7 1,-0.3 -1,-0.1 0.862 105.8 55.8 -55.6 -39.6 52.8 55.0 67.4 21 21 A A H 3> S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.4 0.854 104.2 54.9 -62.4 -35.3 52.0 52.9 64.3 22 22 A E H <> S+ 0 0 20 -3,-0.6 4,-2.7 1,-0.2 -2,-0.2 0.941 107.5 47.6 -62.8 -50.2 48.8 51.7 66.0 23 23 A N H < S+ 0 0 55 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.846 113.1 51.3 -61.0 -33.3 47.5 55.2 66.6 24 24 A E H < S+ 0 0 157 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.968 124.3 23.1 -68.0 -55.7 48.3 56.2 63.0 25 25 A I H < S- 0 0 118 -4,-2.3 -2,-0.2 -5,-0.1 -3,-0.2 0.872 94.9-162.2 -80.1 -44.8 46.5 53.3 61.3 26 26 A G < - 0 0 8 -4,-2.7 2,-0.3 -5,-0.4 -11,-0.2 -0.204 1.9-142.3 86.0 180.0 44.0 52.3 63.9 27 27 A Q E -A 14 0A 17 -13,-2.4 -13,-2.2 -4,-0.1 2,-0.5 -0.969 25.3 -76.2-167.1 178.4 42.0 49.1 64.2 28 28 A I E -A 13 0A 75 -2,-0.3 2,-0.5 -15,-0.2 73,-0.5 -0.799 37.9-160.5 -94.0 129.9 38.6 47.5 65.2 29 29 A F E -A 12 0A 0 -17,-3.2 -17,-2.4 -2,-0.5 2,-0.5 -0.940 6.1-150.1-110.3 127.6 37.9 47.2 68.9 30 30 A K E -AB 11 99A 51 69,-2.6 69,-2.5 -2,-0.5 2,-0.4 -0.865 15.0-166.9-101.0 130.3 35.2 44.7 70.0 31 31 A V E -AB 10 98A 0 -21,-3.5 -21,-2.9 -2,-0.5 2,-0.5 -0.971 14.1-174.0-128.6 129.5 33.3 45.6 73.2 32 32 A D E - B 0 97A 20 65,-2.2 65,-2.3 -2,-0.4 2,-0.5 -0.978 10.7-171.0-116.8 119.7 31.0 43.5 75.4 33 33 A V E -AB 7 96A 0 -26,-2.8 -26,-2.3 -2,-0.5 2,-0.5 -0.960 5.2-176.6-120.4 125.1 29.1 45.3 78.2 34 34 A T E -AB 6 95A 44 61,-2.0 61,-2.6 -2,-0.5 2,-0.5 -0.975 7.9-163.4-120.8 120.2 27.1 43.5 80.9 35 35 A L E -AB 5 94A 0 -30,-3.1 -30,-2.1 -2,-0.5 2,-0.7 -0.893 16.9-136.0-109.3 130.4 25.2 45.4 83.5 36 36 A K E +AB 4 93A 65 57,-2.9 56,-2.7 -2,-0.5 57,-0.6 -0.720 42.8 155.2 -82.6 115.0 23.9 44.0 86.8 37 37 A V E - B 0 91A 1 -34,-1.0 2,-0.8 -2,-0.7 54,-0.1 -0.991 48.5-122.5-146.7 133.4 20.4 45.4 87.1 38 38 A D - 0 0 72 52,-0.5 3,-0.3 -2,-0.4 4,-0.3 -0.694 31.1-177.7 -76.9 113.1 17.3 44.2 89.0 39 39 A L > + 0 0 46 -2,-0.8 4,-1.8 1,-0.2 -1,-0.1 0.167 50.4 100.2-100.1 15.6 14.8 43.8 86.1 40 40 A S H > S+ 0 0 73 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.839 80.3 49.9 -72.9 -36.2 11.7 42.7 88.1 41 41 A E H > S+ 0 0 63 -3,-0.3 4,-3.9 2,-0.2 5,-0.3 0.973 114.2 45.9 -66.1 -50.7 9.9 46.0 88.3 42 42 A A H > S+ 0 0 15 8,-0.6 4,-3.0 -4,-0.3 -2,-0.2 0.876 112.1 52.2 -57.9 -39.7 10.3 46.6 84.6 43 43 A G H < S+ 0 0 65 -4,-1.8 -1,-0.3 2,-0.2 -2,-0.2 0.878 115.5 41.6 -64.2 -37.0 9.2 43.0 84.0 44 44 A R H < S+ 0 0 183 -4,-2.0 -2,-0.2 -5,-0.1 -3,-0.2 0.979 127.5 29.9 -72.4 -57.7 6.1 43.7 86.1 45 45 A T H < S- 0 0 48 -4,-3.9 -3,-0.2 -5,-0.1 -2,-0.2 0.888 83.6-147.0 -70.9 -43.8 5.4 47.2 84.7 46 46 A D < + 0 0 146 -4,-3.0 2,-0.5 -5,-0.3 -4,-0.1 0.614 51.0 141.6 80.5 13.6 6.7 46.9 81.2 47 47 A N > - 0 0 83 -6,-0.2 3,-2.2 -5,-0.1 -1,-0.3 -0.801 53.3-144.7 -93.0 123.8 7.6 50.6 81.5 48 48 A V G > S+ 0 0 93 -2,-0.5 3,-1.3 1,-0.3 -1,-0.1 0.754 96.9 69.8 -57.4 -24.9 10.9 51.5 79.8 49 49 A I G 3 S+ 0 0 126 1,-0.3 -1,-0.3 3,-0.1 -7,-0.0 0.545 88.8 64.0 -72.2 -6.4 11.4 54.1 82.6 50 50 A D G < S+ 0 0 23 -3,-2.2 -8,-0.6 -8,-0.1 2,-0.3 0.195 106.7 38.5-102.7 16.3 11.9 51.2 85.1 51 51 A T S < S- 0 0 43 -3,-1.3 2,-0.5 -10,-0.1 -12,-0.1 -0.871 94.1 -82.2-150.6 177.8 15.1 49.9 83.5 52 52 A V - 0 0 9 -2,-0.3 2,-0.5 38,-0.1 -3,-0.1 -0.858 41.1-126.1 -97.9 127.1 18.2 51.0 81.7 53 53 A H >> - 0 0 88 -2,-0.5 4,-1.4 1,-0.2 3,-0.7 -0.595 11.9-152.0 -71.2 110.5 17.8 51.8 78.0 54 54 A Y H 3> S+ 0 0 174 -2,-0.5 4,-2.3 1,-0.2 3,-0.4 0.910 92.8 61.7 -54.6 -41.0 20.4 49.8 76.1 55 55 A G H 3> S+ 0 0 26 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.873 102.4 48.2 -51.8 -46.7 20.5 52.4 73.4 56 56 A E H <> S+ 0 0 91 -3,-0.7 4,-1.3 1,-0.2 -1,-0.3 0.817 109.6 54.2 -65.6 -33.8 21.8 55.1 75.8 57 57 A V H X S+ 0 0 0 -4,-1.4 4,-2.3 -3,-0.4 3,-0.2 0.906 105.7 52.1 -67.1 -40.4 24.4 52.7 77.0 58 58 A F H X S+ 0 0 70 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.819 106.1 55.2 -63.1 -33.3 25.7 52.1 73.5 59 59 A E H X S+ 0 0 102 -4,-1.3 4,-2.1 -5,-0.2 -1,-0.2 0.838 108.5 47.9 -70.2 -32.8 26.0 55.8 73.0 60 60 A E H X S+ 0 0 37 -4,-1.3 4,-1.2 -3,-0.2 -2,-0.2 0.912 113.5 45.9 -72.9 -45.4 28.2 56.1 76.0 61 61 A V H >X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 3,-0.6 0.939 113.4 51.8 -61.2 -46.1 30.5 53.2 75.0 62 62 A K H 3X S+ 0 0 71 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.920 104.7 54.0 -55.3 -51.5 30.6 54.7 71.5 63 63 A S H 3< S+ 0 0 60 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.760 115.4 41.4 -57.5 -28.4 31.7 58.2 72.6 64 64 A I H << S+ 0 0 10 -4,-1.2 3,-0.4 -3,-0.6 -1,-0.2 0.812 116.3 47.0 -88.6 -34.5 34.6 56.7 74.5 65 65 A M H < S+ 0 0 0 -4,-2.5 -49,-0.2 1,-0.2 -2,-0.2 0.811 120.6 37.9 -77.1 -29.9 35.6 54.1 71.9 66 66 A E S < S+ 0 0 104 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.1 0.196 108.4 77.5-105.4 14.6 35.5 56.6 69.0 67 67 A G S S- 0 0 40 -3,-0.4 -52,-0.3 1,-0.3 -3,-0.1 -0.012 93.6 -8.8-101.3-151.1 36.9 59.5 70.9 68 68 A K S S- 0 0 168 1,-0.1 -1,-0.3 -54,-0.1 2,-0.1 -0.150 74.4-114.4 -49.5 127.5 40.4 60.5 72.0 69 69 A A - 0 0 41 -3,-0.1 2,-0.2 -53,-0.1 -1,-0.1 -0.404 38.3-178.5 -67.9 132.3 43.0 57.8 71.4 70 70 A V - 0 0 10 -2,-0.1 -53,-2.3 1,-0.1 -1,-0.0 -0.633 31.7-118.4-120.3-179.7 44.6 56.3 74.6 71 71 A N S S+ 0 0 103 -55,-0.2 -53,-0.4 -2,-0.2 2,-0.2 0.940 84.4 51.6 -88.5 -54.0 47.3 53.7 75.2 72 72 A L > - 0 0 88 -55,-0.2 4,-1.1 1,-0.1 -2,-0.1 -0.523 58.2-146.9 -95.8 154.0 45.6 51.0 77.1 73 73 A L H > S+ 0 0 17 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.768 107.5 62.8 -76.0 -29.0 42.4 48.9 76.7 74 74 A E H > S+ 0 0 93 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.811 101.8 49.2 -62.6 -35.4 42.4 49.0 80.5 75 75 A H H > S+ 0 0 93 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.842 111.6 48.5 -74.5 -36.1 42.0 52.8 80.4 76 76 A L H X S+ 0 0 2 -4,-1.1 4,-1.2 2,-0.2 -2,-0.2 0.837 112.9 46.1 -72.8 -36.8 39.2 52.6 77.9 77 77 A A H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.841 110.5 54.7 -75.0 -32.1 37.2 50.0 79.9 78 78 A E H X S+ 0 0 83 -4,-1.4 4,-1.5 1,-0.2 -2,-0.2 0.781 108.8 47.7 -71.1 -29.4 37.8 52.0 83.1 79 79 A R H X S+ 0 0 103 -4,-1.1 4,-1.6 2,-0.2 -1,-0.2 0.799 114.1 47.1 -80.3 -32.0 36.3 55.1 81.5 80 80 A I H X S+ 0 0 0 -4,-1.2 4,-2.4 2,-0.2 5,-0.3 0.932 113.6 46.3 -73.8 -48.8 33.3 53.1 80.2 81 81 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.950 116.4 46.3 -56.9 -49.6 32.6 51.3 83.4 82 82 A N H X S+ 0 0 95 -4,-1.5 4,-1.5 -5,-0.2 -1,-0.2 0.848 112.4 50.4 -60.9 -38.6 32.9 54.6 85.3 83 83 A R H X S+ 0 0 56 -4,-1.6 4,-1.1 2,-0.2 -1,-0.2 0.850 114.2 43.4 -70.0 -36.8 30.7 56.4 82.9 84 84 A I H X S+ 0 0 0 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.879 113.5 49.7 -76.6 -40.5 27.9 53.9 83.0 85 85 A N H < S+ 0 0 15 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.855 110.2 55.0 -64.6 -35.0 28.0 53.5 86.8 86 86 A S H < S+ 0 0 86 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.806 113.0 36.5 -68.1 -38.2 27.9 57.3 87.1 87 87 A Q H < S+ 0 0 104 -4,-1.1 2,-0.5 1,-0.2 -1,-0.2 0.690 114.2 58.8 -93.7 -18.6 24.8 57.9 85.1 88 88 A Y < + 0 0 33 -4,-1.6 3,-0.2 1,-0.1 -1,-0.2 -0.931 47.1 177.0-121.3 117.6 22.9 54.9 86.2 89 89 A N S S+ 0 0 152 -2,-0.5 -1,-0.1 1,-0.2 31,-0.1 0.709 84.2 64.9 -81.9 -24.5 22.0 54.1 89.8 90 90 A R S S+ 0 0 100 -53,-0.1 2,-0.9 1,-0.1 -52,-0.5 0.706 82.0 89.0 -71.9 -18.4 20.0 51.0 88.8 91 91 A V E -B 37 0A 0 -3,-0.2 -54,-0.2 -7,-0.2 3,-0.1 -0.712 56.6-175.6 -82.4 105.9 23.3 49.4 87.6 92 92 A M E - 0 0 88 -56,-2.7 28,-2.6 -2,-0.9 2,-0.3 0.788 69.8 -0.5 -74.1 -27.0 24.7 47.7 90.6 93 93 A E E -BC 36 119A 68 -57,-0.6 -57,-2.9 26,-0.3 2,-0.5 -0.951 65.1-143.6-163.7 141.7 27.9 46.6 88.8 94 94 A T E -BC 35 118A 0 24,-3.2 24,-2.6 -2,-0.3 2,-0.5 -0.942 6.1-163.2-119.1 128.5 29.4 47.0 85.3 95 95 A K E -BC 34 117A 74 -61,-2.6 -61,-2.0 -2,-0.5 2,-0.5 -0.912 9.7-171.1-108.9 123.3 31.5 44.5 83.4 96 96 A V E -BC 33 116A 0 20,-2.7 20,-2.4 -2,-0.5 2,-0.5 -0.957 5.3-176.0-122.3 123.0 33.5 45.7 80.4 97 97 A R E -BC 32 115A 112 -65,-2.3 -65,-2.2 -2,-0.5 2,-0.4 -0.956 3.2-174.2-116.9 122.1 35.3 43.4 77.9 98 98 A I E -BC 31 114A 0 16,-2.2 16,-1.8 -2,-0.5 2,-0.4 -0.954 4.1-168.9-118.9 137.1 37.5 44.9 75.2 99 99 A T E -BC 30 113A 16 -69,-2.5 -69,-2.6 -2,-0.4 2,-0.8 -0.986 18.6-160.5-131.2 132.7 39.1 42.8 72.5 100 100 A K E - C 0 112A 21 12,-3.4 12,-1.4 -2,-0.4 -71,-0.1 -0.858 12.9-179.5-107.5 89.9 41.7 43.6 69.9 101 101 A E S S+ 0 0 63 -2,-0.8 8,-0.2 -73,-0.5 -1,-0.1 0.743 80.3 34.0 -65.2 -18.8 41.1 40.8 67.4 102 102 A N S S+ 0 0 126 -74,-0.4 -1,-0.3 -3,-0.1 -74,-0.1 -0.345 77.0 158.7-135.8 59.4 44.0 42.2 65.3 103 103 A P - 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