==== 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 09-DEC-03 1RSI . 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) . 7524.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 79 65.3 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 . 4 3.3 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 87 0, 0.0 37,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 104.1 20.3 38.9 92.1 2 2 A Q + 0 0 187 34,-0.1 2,-0.1 2,-0.0 36,-0.1 0.209 360.0 130.6-109.6 13.7 21.5 37.5 88.7 3 3 A D - 0 0 58 33,-0.0 34,-1.0 1,-0.0 2,-0.3 -0.397 32.7-179.8 -69.8 145.7 19.6 39.8 86.3 4 4 A T E -A 36 0A 64 32,-0.2 2,-0.4 -2,-0.1 32,-0.2 -0.994 28.1-153.0-149.6 151.7 21.5 41.4 83.6 5 5 A I E -A 35 0A 15 30,-1.9 30,-3.1 -2,-0.3 2,-0.3 -0.990 32.5-168.6-120.9 130.3 21.2 43.8 80.6 6 6 A F E -A 34 0A 122 -2,-0.4 2,-0.4 28,-0.2 28,-0.2 -0.905 30.0-164.2-131.9 157.9 23.8 43.2 77.9 7 7 A L E -A 33 0A 21 26,-2.4 26,-2.8 -2,-0.3 2,-0.4 -0.980 28.6-158.3-133.3 113.0 25.4 44.6 74.7 8 8 A K E - 0 0 158 -2,-0.4 24,-0.2 24,-0.2 23,-0.0 -0.786 56.4 -9.5-106.2 143.4 27.3 42.0 72.8 9 9 A G E S+ 0 0 24 -2,-0.4 23,-0.2 1,-0.2 -1,-0.2 0.780 70.8 179.1 48.5 39.1 30.1 42.3 70.3 10 10 A M E -A 31 0A 14 21,-2.8 21,-3.4 -3,-0.3 2,-0.4 -0.482 14.3-152.8 -66.7 140.5 29.9 46.0 69.7 11 11 A R E +A 30 0A 115 19,-0.2 2,-0.3 -2,-0.1 19,-0.2 -0.969 19.5 172.5-127.9 132.3 32.5 47.0 67.2 12 12 A F E -A 29 0A 4 17,-2.1 17,-3.2 -2,-0.4 2,-0.7 -0.975 29.6-133.2-135.3 146.2 34.3 50.3 66.8 13 13 A Y E +A 28 0A 108 -2,-0.3 2,-0.2 15,-0.2 15,-0.2 -0.899 46.4 155.6 -98.6 114.6 37.2 51.4 64.6 14 14 A G E -A 27 0A 3 13,-2.7 13,-2.4 -2,-0.7 52,-0.1 -0.811 48.9-126.5-134.2 175.8 39.5 53.3 66.8 15 15 A Y + 0 0 104 52,-0.4 11,-0.1 -2,-0.2 54,-0.1 0.059 57.0 132.4-114.8 26.2 43.2 54.4 67.2 16 16 A H + 0 0 1 49,-0.2 55,-0.2 11,-0.2 2,-0.2 -0.309 23.7 106.6 -74.5 159.5 44.1 53.2 70.7 17 17 A G - 0 0 0 53,-1.9 55,-0.1 1,-0.1 6,-0.1 -0.531 68.9-109.8 142.6 151.6 47.3 51.3 71.4 18 18 A A S S+ 0 0 77 53,-0.2 2,-0.4 -2,-0.2 53,-0.1 0.515 93.9 82.5 -84.6 -7.1 50.7 51.6 72.9 19 19 A L S > S- 0 0 86 52,-0.1 4,-1.5 1,-0.1 3,-0.5 -0.862 77.7-135.0-103.6 133.9 52.5 51.5 69.6 20 20 A S H > S+ 0 0 97 -2,-0.4 4,-1.4 1,-0.3 3,-0.3 0.894 107.0 52.4 -47.1 -52.6 52.8 54.6 67.4 21 21 A A H > S+ 0 0 49 1,-0.2 4,-2.3 2,-0.2 5,-0.4 0.885 103.7 60.0 -54.2 -41.0 51.9 52.8 64.2 22 22 A E H > S+ 0 0 18 -3,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.917 105.6 46.0 -52.5 -50.8 48.8 51.5 66.0 23 23 A N H < S+ 0 0 59 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.781 113.2 51.9 -65.8 -28.7 47.4 55.0 66.6 24 24 A E H < S+ 0 0 158 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.975 123.0 23.8 -71.4 -59.9 48.2 56.0 63.0 25 25 A I H < S- 0 0 118 -4,-2.3 -3,-0.2 1,-0.1 -2,-0.2 0.929 95.9-162.1 -73.7 -52.0 46.4 53.2 61.2 26 26 A G < - 0 0 7 -4,-2.0 2,-0.3 -5,-0.4 -11,-0.2 -0.314 3.8-145.0 93.3-178.6 43.9 52.1 63.8 27 27 A Q E -A 14 0A 16 -13,-2.4 -13,-2.7 -2,-0.1 2,-0.5 -0.978 25.8 -74.9-172.3 175.6 41.9 48.9 64.1 28 28 A I E -A 13 0A 68 -2,-0.3 73,-0.6 -15,-0.2 2,-0.5 -0.779 36.7-162.1 -91.8 127.3 38.6 47.3 65.2 29 29 A F E -AB 12 100A 0 -17,-3.2 -17,-2.1 -2,-0.5 2,-0.4 -0.943 9.3-147.1-109.3 125.9 37.9 47.0 69.0 30 30 A K E -AB 11 99A 51 69,-2.9 69,-3.1 -2,-0.5 2,-0.4 -0.777 16.0-162.7 -94.8 136.7 35.2 44.5 70.0 31 31 A V E -AB 10 98A 0 -21,-3.4 -21,-2.8 -2,-0.4 2,-0.5 -0.972 15.8-173.9-131.0 132.0 33.2 45.4 73.1 32 32 A D E - B 0 97A 19 65,-2.6 65,-2.6 -2,-0.4 2,-0.5 -0.975 10.8-174.7-118.6 119.0 31.0 43.3 75.4 33 33 A V E +AB 7 96A 0 -26,-2.8 -26,-2.4 -2,-0.5 2,-0.5 -0.962 4.5 179.3-121.7 120.8 29.1 45.2 78.2 34 34 A T E -AB 6 95A 48 61,-1.9 61,-2.3 -2,-0.5 2,-0.4 -0.980 9.3-162.4-121.9 123.1 27.1 43.4 80.8 35 35 A L E -AB 5 94A 0 -30,-3.1 -30,-1.9 -2,-0.5 2,-0.8 -0.883 17.1-135.2-109.1 131.7 25.2 45.3 83.5 36 36 A K E +AB 4 93A 64 57,-2.7 56,-2.4 -2,-0.4 57,-0.8 -0.752 44.5 153.7 -84.0 112.1 23.9 43.9 86.8 37 37 A V - 0 0 0 -34,-1.0 2,-0.6 -2,-0.8 54,-0.1 -0.998 49.5-117.0-145.3 138.6 20.4 45.4 87.2 38 38 A D + 0 0 75 52,-0.5 4,-0.2 -2,-0.3 3,-0.2 -0.668 33.2 178.4 -75.6 118.0 17.3 44.2 89.0 39 39 A L > + 0 0 44 -2,-0.6 4,-1.8 1,-0.1 -1,-0.1 0.238 51.0 96.2-108.7 12.8 14.7 43.7 86.1 40 40 A S H > S+ 0 0 75 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.847 84.4 49.6 -73.4 -34.0 11.7 42.4 88.0 41 41 A E H > S+ 0 0 62 2,-0.2 4,-3.9 1,-0.2 5,-0.3 0.925 115.3 44.6 -69.6 -41.8 9.9 45.8 88.3 42 42 A A H > S+ 0 0 17 8,-0.5 4,-2.2 -4,-0.2 -2,-0.2 0.845 112.6 53.0 -68.1 -32.9 10.5 46.4 84.6 43 43 A G H < S+ 0 0 67 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.827 116.6 38.8 -70.0 -31.0 9.3 42.8 84.1 44 44 A R H < S+ 0 0 183 -4,-1.8 -2,-0.2 -5,-0.1 -3,-0.2 0.931 126.7 33.5 -82.3 -50.7 6.2 43.5 86.1 45 45 A T H < S- 0 0 48 -4,-3.9 -3,-0.2 -5,-0.2 -2,-0.2 0.865 82.0-148.8 -75.2 -39.4 5.5 47.1 84.8 46 46 A D < + 0 0 148 -4,-2.2 2,-0.5 -5,-0.3 -4,-0.1 0.498 51.6 138.7 78.1 5.2 6.7 46.9 81.2 47 47 A N > - 0 0 85 -6,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.729 56.4-143.5 -85.7 121.8 7.6 50.5 81.5 48 48 A V G > S+ 0 0 96 -2,-0.5 3,-0.8 1,-0.3 -1,-0.1 0.666 97.7 70.0 -58.7 -14.0 11.0 51.4 79.9 49 49 A I G 3 S+ 0 0 124 1,-0.2 -1,-0.3 3,-0.1 -7,-0.1 0.499 88.3 61.0 -82.6 -5.5 11.4 53.8 82.9 50 50 A D G < S+ 0 0 21 -3,-2.3 -8,-0.5 -8,-0.1 2,-0.2 0.236 109.6 40.8-103.1 10.5 11.9 51.0 85.5 51 51 A T S < S- 0 0 37 -3,-0.8 2,-0.5 -4,-0.1 39,-0.1 -0.786 95.9 -80.3-142.2-176.8 15.0 49.6 83.7 52 52 A V - 0 0 7 -2,-0.2 2,-0.6 38,-0.1 -3,-0.1 -0.856 37.7-128.9-101.6 128.6 18.1 50.8 82.0 53 53 A H > - 0 0 90 -2,-0.5 4,-1.0 1,-0.1 3,-0.3 -0.644 14.9-161.6 -74.9 109.8 17.9 51.9 78.4 54 54 A Y H > S+ 0 0 155 -2,-0.6 4,-2.4 1,-0.2 5,-0.2 0.787 85.5 65.6 -67.6 -30.3 20.6 50.0 76.3 55 55 A G H > S+ 0 0 28 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.932 103.7 47.4 -56.0 -44.2 20.6 52.5 73.4 56 56 A E H > S+ 0 0 88 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.847 109.8 53.5 -64.7 -36.0 21.9 55.1 75.8 57 57 A V H X S+ 0 0 0 -4,-1.0 4,-2.6 1,-0.2 -1,-0.2 0.892 106.1 52.1 -66.6 -39.7 24.5 52.7 77.0 58 58 A F H X S+ 0 0 67 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.843 108.2 52.4 -63.9 -36.5 25.7 52.0 73.4 59 59 A E H X S+ 0 0 94 -4,-1.6 4,-2.8 -5,-0.2 -1,-0.2 0.931 108.8 49.6 -65.9 -44.3 26.1 55.7 73.0 60 60 A E H X S+ 0 0 35 -4,-2.0 4,-1.1 2,-0.2 -2,-0.2 0.934 115.2 43.5 -59.4 -48.9 28.2 56.0 76.1 61 61 A V H >X S+ 0 0 0 -4,-2.6 4,-3.1 2,-0.2 3,-0.7 0.949 113.9 51.0 -61.1 -50.5 30.4 53.1 75.0 62 62 A K H 3X S+ 0 0 72 -4,-2.9 4,-3.2 1,-0.2 -2,-0.2 0.910 106.0 54.1 -52.5 -51.4 30.6 54.4 71.4 63 63 A S H 3< S+ 0 0 62 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.777 115.9 39.9 -58.0 -29.3 31.7 57.9 72.4 64 64 A I H X< S+ 0 0 11 -4,-1.1 3,-1.0 -3,-0.7 -2,-0.2 0.881 117.1 47.5 -86.9 -43.3 34.6 56.5 74.4 65 65 A M H 3< S+ 0 0 0 -4,-3.1 -2,-0.2 1,-0.2 -49,-0.2 0.829 121.0 38.1 -67.3 -31.6 35.6 53.8 71.9 66 66 A E T 3< S+ 0 0 101 -4,-3.2 -1,-0.2 -5,-0.3 -2,-0.2 0.213 107.0 82.2-104.6 15.6 35.5 56.2 69.0 67 67 A G S < S- 0 0 35 -3,-1.0 -52,-0.4 1,-0.3 3,-0.1 -0.141 91.8 -15.7-101.9-159.9 36.9 59.2 70.9 68 68 A K S S- 0 0 166 1,-0.1 2,-0.4 -54,-0.1 -1,-0.3 -0.016 77.2-109.5 -39.0 134.2 40.4 60.4 71.8 69 69 A A - 0 0 43 -3,-0.1 2,-0.1 -54,-0.1 -1,-0.1 -0.584 40.8-177.9 -77.9 125.9 43.0 57.6 71.4 70 70 A V - 0 0 12 -2,-0.4 -53,-1.9 -3,-0.1 3,-0.1 -0.366 30.3-115.7-108.3-170.9 44.5 56.2 74.6 71 71 A N S S+ 0 0 101 -55,-0.2 2,-0.2 -2,-0.1 -53,-0.2 0.924 83.8 44.8 -91.4 -66.4 47.1 53.6 75.4 72 72 A L > - 0 0 86 -55,-0.1 4,-0.9 1,-0.1 -1,-0.1 -0.495 58.9-142.7 -91.6 152.7 45.5 50.7 77.2 73 73 A L H > S+ 0 0 14 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.690 108.9 65.5 -75.5 -21.6 42.3 48.8 76.7 74 74 A E H > S+ 0 0 92 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.847 100.4 48.4 -67.6 -35.2 42.4 48.9 80.6 75 75 A H H > S+ 0 0 90 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.789 111.3 49.8 -75.2 -30.4 41.9 52.6 80.3 76 76 A L H X S+ 0 0 1 -4,-0.9 4,-1.6 2,-0.2 -2,-0.2 0.873 112.5 45.5 -75.8 -40.4 39.0 52.3 77.9 77 77 A A H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.797 112.8 51.4 -73.6 -30.2 37.1 49.8 79.9 78 78 A E H X S+ 0 0 80 -4,-1.3 4,-2.1 2,-0.2 -1,-0.2 0.853 109.6 49.4 -74.4 -36.8 37.7 51.8 83.1 79 79 A R H X S+ 0 0 113 -4,-1.3 4,-0.9 2,-0.2 -2,-0.2 0.863 116.0 44.5 -68.9 -35.4 36.3 54.9 81.5 80 80 A I H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 5,-0.2 0.926 113.5 47.5 -73.3 -49.8 33.3 52.9 80.3 81 81 A A H X S+ 0 0 0 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.902 115.7 46.7 -59.4 -41.2 32.6 51.1 83.6 82 82 A N H X S+ 0 0 101 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.738 111.5 51.6 -73.5 -23.8 32.9 54.4 85.4 83 83 A R H X S+ 0 0 64 -4,-0.9 4,-1.0 -3,-0.2 -2,-0.2 0.781 111.8 45.1 -83.6 -29.0 30.7 56.3 82.9 84 84 A I H X S+ 0 0 0 -4,-1.9 4,-1.2 2,-0.2 7,-0.2 0.850 113.8 48.7 -81.6 -37.3 27.8 53.7 83.1 85 85 A N H < S+ 0 0 15 -4,-1.7 -2,-0.2 -5,-0.2 6,-0.1 0.902 110.8 51.5 -68.3 -42.3 27.9 53.4 86.9 86 86 A S H < S+ 0 0 87 -4,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.853 115.7 39.6 -61.4 -42.1 27.9 57.2 87.4 87 87 A Q H < S+ 0 0 96 -4,-1.0 2,-0.5 1,-0.2 -1,-0.2 0.631 115.4 52.9 -87.8 -16.1 24.9 57.8 85.1 88 88 A Y < - 0 0 28 -4,-1.2 3,-0.4 1,-0.1 -1,-0.2 -0.949 49.1-178.3-131.0 116.9 22.8 54.8 86.2 89 89 A N S S+ 0 0 153 -2,-0.5 -1,-0.1 1,-0.2 31,-0.1 0.728 85.5 65.6 -77.6 -24.9 22.0 54.1 89.8 90 90 A R S S+ 0 0 94 1,-0.1 2,-1.2 -39,-0.1 -52,-0.5 0.707 79.8 89.8 -71.3 -20.5 20.1 50.9 88.7 91 91 A V - 0 0 0 -3,-0.4 -54,-0.2 -7,-0.2 3,-0.1 -0.678 54.9-177.4 -81.5 98.5 23.4 49.4 87.5 92 92 A M S S+ 0 0 85 -56,-2.4 28,-2.2 -2,-1.2 2,-0.3 0.730 71.9 0.8 -67.3 -22.7 24.6 47.6 90.7 93 93 A E E -BC 36 119A 67 -57,-0.8 -57,-2.7 26,-0.3 2,-0.4 -0.959 64.2-145.1-166.0 146.6 27.7 46.6 88.8 94 94 A T E -BC 35 118A 0 24,-2.8 24,-3.2 -2,-0.3 2,-0.5 -0.971 7.5-168.0-126.6 127.0 29.4 46.9 85.3 95 95 A K E -BC 34 117A 73 -61,-2.3 -61,-1.9 -2,-0.4 2,-0.5 -0.931 7.0-170.8-112.3 125.2 31.5 44.4 83.4 96 96 A V E -BC 33 116A 0 20,-2.6 20,-2.3 -2,-0.5 2,-0.5 -0.960 5.2-174.0-123.0 120.8 33.5 45.5 80.4 97 97 A R E -BC 32 115A 112 -65,-2.6 -65,-2.6 -2,-0.5 2,-0.5 -0.952 6.9-171.5-111.9 120.6 35.3 43.1 78.0 98 98 A I E -BC 31 114A 0 16,-2.3 16,-1.8 -2,-0.5 2,-0.4 -0.960 3.5-165.4-118.1 127.8 37.4 44.7 75.3 99 99 A T E -BC 30 113A 17 -69,-3.1 -69,-2.9 -2,-0.5 2,-0.8 -0.930 18.1-162.5-120.0 134.3 38.9 42.6 72.6 100 100 A K E +BC 29 112A 21 12,-3.6 12,-2.3 -2,-0.4 -71,-0.1 -0.915 14.0 178.1-106.8 98.4 41.6 43.4 70.0 101 101 A E S S+ 0 0 64 -2,-0.8 8,-0.2 -73,-0.6 -1,-0.2 0.768 79.1 32.9 -76.0 -22.0 41.1 40.7 67.4 102 102 A N S S+ 0 0 121 -74,-0.4 -1,-0.2 -3,-0.1 -74,-0.1 -0.452 78.6 159.6-134.1 63.5 43.8 42.0 65.3 103 103 A P - 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