==== 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 1RSD . 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) . 7623.0 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 . 12 9.9 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 91 0, 0.0 37,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 106.1 20.3 38.7 92.2 2 2 A Q + 0 0 191 34,-0.1 2,-0.2 2,-0.0 36,-0.1 0.164 360.0 126.3-107.8 16.7 21.4 37.3 88.8 3 3 A D + 0 0 63 33,-0.0 34,-0.9 2,-0.0 2,-0.3 -0.520 34.7 178.6 -76.0 143.6 19.6 39.6 86.4 4 4 A T E -A 36 0A 63 32,-0.2 2,-0.4 -2,-0.2 32,-0.2 -0.982 28.3-148.7-145.8 156.0 21.6 41.3 83.7 5 5 A I E -A 35 0A 17 30,-2.1 30,-3.3 -2,-0.3 2,-0.3 -0.980 32.8-169.8-119.7 132.2 21.3 43.7 80.7 6 6 A F E -A 34 0A 133 -2,-0.4 2,-0.4 28,-0.2 28,-0.2 -0.941 28.9-165.0-134.7 155.2 23.9 43.1 78.0 7 7 A L E -A 33 0A 19 26,-2.3 26,-2.3 -2,-0.3 2,-0.4 -0.963 26.7-161.7-132.7 111.5 25.4 44.5 74.8 8 8 A K E - 0 0 162 -2,-0.4 24,-0.2 24,-0.2 -2,-0.0 -0.802 56.1 -3.1-107.5 141.8 27.4 41.9 72.9 9 9 A G E + 0 0 26 -2,-0.4 2,-0.2 1,-0.2 23,-0.2 0.791 68.9 177.3 59.1 35.7 30.1 42.2 70.1 10 10 A M E -A 31 0A 14 21,-2.3 21,-2.7 -3,-0.3 2,-0.5 -0.530 14.7-155.7 -69.0 132.4 29.9 46.0 69.7 11 11 A R E +A 30 0A 117 -2,-0.2 2,-0.4 19,-0.2 19,-0.2 -0.953 18.2 171.9-120.8 133.5 32.6 46.9 67.2 12 12 A F E -A 29 0A 4 17,-2.2 17,-3.1 -2,-0.5 2,-0.7 -0.987 30.8-131.7-135.7 142.0 34.3 50.2 66.8 13 13 A Y E +A 28 0A 111 -2,-0.4 2,-0.2 15,-0.2 15,-0.2 -0.870 46.3 159.4 -93.5 119.2 37.2 51.3 64.6 14 14 A G E -A 27 0A 2 13,-2.5 13,-2.0 -2,-0.7 52,-0.1 -0.777 47.6-129.6-133.5 179.5 39.6 53.1 66.9 15 15 A Y + 0 0 108 52,-0.4 11,-0.2 -2,-0.2 54,-0.1 0.164 56.1 132.9-119.2 18.5 43.2 54.3 67.3 16 16 A H + 0 0 0 49,-0.2 55,-0.2 11,-0.1 2,-0.2 -0.282 23.4 105.6 -70.1 153.0 44.1 53.0 70.7 17 17 A G S S- 0 0 0 53,-2.4 55,-0.2 1,-0.1 6,-0.2 -0.513 70.3-111.0 145.3 146.8 47.3 51.2 71.4 18 18 A A S S+ 0 0 76 53,-0.4 2,-0.5 -2,-0.2 53,-0.1 0.597 94.0 86.9 -76.4 -10.5 50.7 51.7 73.0 19 19 A L S >> S- 0 0 88 52,-0.2 4,-1.9 1,-0.1 3,-1.0 -0.801 75.4-138.8 -98.1 128.3 52.4 51.5 69.5 20 20 A S H 3> S+ 0 0 96 -2,-0.5 4,-1.4 1,-0.3 -1,-0.1 0.885 105.4 53.9 -45.8 -50.0 52.7 54.7 67.3 21 21 A A H 3> S+ 0 0 50 1,-0.2 4,-2.7 2,-0.2 5,-0.4 0.818 105.2 53.9 -58.7 -33.6 51.8 52.7 64.2 22 22 A E H <> S+ 0 0 18 -3,-1.0 4,-2.9 1,-0.2 -1,-0.2 0.948 106.9 50.5 -65.3 -48.3 48.6 51.4 65.9 23 23 A N H < S+ 0 0 59 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.789 114.8 46.3 -58.5 -29.2 47.6 55.0 66.6 24 24 A E H < S+ 0 0 160 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.930 124.8 26.4 -79.6 -51.2 48.2 55.8 63.0 25 25 A I H < S- 0 0 116 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.2 0.874 92.0-161.5 -82.8 -43.2 46.5 52.9 61.3 26 26 A G < - 0 0 7 -4,-2.9 2,-0.3 -5,-0.4 -11,-0.2 -0.240 1.6-147.2 84.4-178.9 43.9 51.9 63.9 27 27 A Q E -A 14 0A 17 -13,-2.0 -13,-2.5 -4,-0.1 2,-0.4 -0.958 27.6 -76.0-173.6 173.4 42.0 48.6 64.1 28 28 A I E -A 13 0A 68 -2,-0.3 73,-0.6 -15,-0.2 2,-0.4 -0.725 38.4-159.1 -89.2 135.7 38.6 47.2 65.2 29 29 A F E -AB 12 100A 0 -17,-3.1 -17,-2.2 -2,-0.4 2,-0.4 -0.951 5.4-150.6-114.4 133.0 37.9 46.9 68.9 30 30 A K E -AB 11 99A 53 69,-2.6 69,-3.0 -2,-0.4 2,-0.4 -0.897 15.4-168.4-106.2 132.9 35.2 44.5 70.1 31 31 A V E -AB 10 98A 0 -21,-2.7 -21,-2.3 -2,-0.4 2,-0.4 -0.981 14.0-172.7-130.8 131.2 33.4 45.3 73.3 32 32 A D E - B 0 97A 21 65,-2.5 65,-2.9 -2,-0.4 2,-0.4 -0.974 9.6-171.5-117.5 129.6 31.0 43.3 75.5 33 33 A V E -AB 7 96A 0 -26,-2.3 -26,-2.3 -2,-0.4 2,-0.5 -0.986 3.6-174.9-125.5 126.1 29.2 45.1 78.4 34 34 A T E -AB 6 95A 45 61,-2.3 61,-2.9 -2,-0.4 2,-0.5 -0.987 7.6-162.4-123.4 124.4 27.2 43.2 81.0 35 35 A L E -AB 5 94A 0 -30,-3.3 -30,-2.1 -2,-0.5 2,-0.8 -0.907 16.2-138.7-110.3 130.4 25.3 45.2 83.6 36 36 A K E +AB 4 93A 63 57,-2.8 56,-2.8 -2,-0.5 57,-0.7 -0.773 42.4 155.6 -86.0 109.8 23.9 43.8 86.9 37 37 A V E - B 0 91A 0 -34,-0.9 2,-0.7 -2,-0.8 54,-0.1 -1.000 48.2-119.9-139.6 137.2 20.5 45.3 87.2 38 38 A D - 0 0 68 52,-0.5 4,-0.3 -2,-0.4 3,-0.3 -0.703 32.5-179.4 -78.8 115.1 17.4 44.2 89.1 39 39 A L > + 0 0 46 -2,-0.7 4,-1.9 1,-0.2 -1,-0.1 0.251 51.6 97.1-102.5 12.1 14.8 43.7 86.3 40 40 A S H > S+ 0 0 77 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.845 81.5 53.1 -72.1 -32.4 11.8 42.6 88.2 41 41 A E H >> S+ 0 0 65 -3,-0.3 4,-3.3 2,-0.2 3,-0.8 0.984 114.4 42.5 -64.6 -52.2 10.1 46.0 88.5 42 42 A A H 3> S+ 0 0 19 8,-0.5 4,-2.5 -4,-0.3 -2,-0.2 0.843 110.5 57.0 -60.0 -36.7 10.4 46.4 84.7 43 43 A G H 3< S+ 0 0 68 -4,-1.9 -1,-0.3 2,-0.2 -2,-0.2 0.825 114.8 39.4 -63.6 -29.2 9.3 42.8 84.2 44 44 A R H << S+ 0 0 190 -4,-1.5 -2,-0.2 -3,-0.8 -3,-0.2 0.948 126.5 32.2 -81.4 -56.8 6.2 43.7 86.2 45 45 A T H < S- 0 0 45 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.822 79.8-149.0 -72.8 -37.7 5.5 47.2 84.8 46 46 A D < + 0 0 150 -4,-2.5 2,-0.6 1,-0.3 -4,-0.1 0.659 51.5 140.4 71.0 16.2 6.7 46.9 81.2 47 47 A N > - 0 0 85 -6,-0.2 3,-2.5 1,-0.1 -1,-0.3 -0.842 54.5-143.4 -96.2 119.0 7.5 50.6 81.6 48 48 A V G > S+ 0 0 100 -2,-0.6 3,-1.1 1,-0.3 -1,-0.1 0.694 95.9 70.2 -53.4 -22.2 10.8 51.5 79.9 49 49 A I G 3 S+ 0 0 127 1,-0.2 -1,-0.3 3,-0.1 4,-0.0 0.559 87.9 64.9 -75.6 -6.7 11.5 54.0 82.8 50 50 A D G < S+ 0 0 21 -3,-2.5 -8,-0.5 -8,-0.1 -1,-0.2 0.326 104.2 43.3 -97.9 7.9 12.0 51.1 85.2 51 51 A T S < S- 0 0 43 -3,-1.1 2,-0.5 -4,-0.1 39,-0.1 -0.781 92.6 -85.5-138.8-177.9 15.1 49.7 83.5 52 52 A V - 0 0 7 -2,-0.2 2,-0.5 38,-0.1 -3,-0.1 -0.860 42.8-120.6-100.1 127.8 18.4 50.8 81.9 53 53 A H > - 0 0 86 -2,-0.5 4,-1.8 1,-0.2 3,-0.3 -0.478 13.6-156.8 -67.8 113.1 18.2 51.8 78.2 54 54 A Y H > S+ 0 0 176 -2,-0.5 4,-2.3 1,-0.2 5,-0.2 0.914 93.7 57.3 -59.3 -38.3 20.5 49.6 76.1 55 55 A G H > S+ 0 0 28 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.888 105.7 48.4 -59.7 -41.2 20.6 52.3 73.4 56 56 A E H > S+ 0 0 94 -3,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.865 109.8 52.7 -69.3 -34.5 21.9 54.9 75.8 57 57 A V H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.910 106.6 52.4 -66.3 -41.0 24.5 52.5 77.0 58 58 A F H X S+ 0 0 71 -4,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.896 106.7 54.3 -60.8 -41.0 25.7 51.8 73.5 59 59 A E H X S+ 0 0 102 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.897 108.7 48.6 -61.2 -39.3 26.0 55.5 72.9 60 60 A E H X S+ 0 0 38 -4,-1.6 4,-1.3 2,-0.2 -2,-0.2 0.942 112.3 47.1 -66.5 -48.1 28.2 55.9 76.0 61 61 A V H >X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 3,-0.5 0.941 113.1 50.9 -57.2 -47.6 30.5 53.0 75.0 62 62 A K H 3X S+ 0 0 71 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.880 104.5 55.0 -56.7 -47.2 30.7 54.4 71.5 63 63 A S H 3< S+ 0 0 61 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.807 115.6 40.4 -59.4 -30.7 31.7 57.9 72.6 64 64 A I H X< S+ 0 0 11 -4,-1.3 3,-0.7 -3,-0.5 -2,-0.2 0.885 117.4 46.0 -84.8 -42.9 34.6 56.4 74.5 65 65 A M H 3< S+ 0 0 0 -4,-2.9 -50,-0.2 1,-0.2 -49,-0.2 0.817 119.7 39.7 -70.2 -33.2 35.7 53.8 72.0 66 66 A E T 3< S+ 0 0 103 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.1 0.250 107.6 81.3-100.5 11.8 35.5 56.2 69.0 67 67 A G S < S- 0 0 36 -3,-0.7 -52,-0.4 1,-0.3 -3,-0.1 -0.033 93.0 -15.2 -97.1-157.4 37.0 59.1 70.9 68 68 A K S S- 0 0 164 1,-0.1 -1,-0.3 -54,-0.1 2,-0.2 -0.072 74.0-112.1 -45.3 133.4 40.6 60.1 71.9 69 69 A A - 0 0 39 -3,-0.1 2,-0.2 -54,-0.1 -1,-0.1 -0.499 37.9-176.4 -73.4 136.0 43.1 57.4 71.4 70 70 A V - 0 0 14 -2,-0.2 -53,-2.4 1,-0.1 3,-0.0 -0.742 32.1-117.3-123.4 173.2 44.6 56.0 74.6 71 71 A N S S+ 0 0 104 -2,-0.2 -53,-0.4 -55,-0.2 2,-0.3 0.949 85.2 52.7 -79.0 -48.9 47.3 53.4 75.2 72 72 A L > - 0 0 87 -55,-0.2 4,-1.5 1,-0.1 5,-0.1 -0.645 56.0-149.8-104.9 149.8 45.5 50.7 77.1 73 73 A L H > S+ 0 0 18 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.812 106.3 62.9 -70.4 -30.4 42.4 48.6 76.8 74 74 A E H > S+ 0 0 91 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.874 104.2 45.6 -61.2 -40.1 42.5 48.7 80.6 75 75 A H H > S+ 0 0 90 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.844 111.4 51.6 -73.7 -36.4 42.0 52.5 80.5 76 76 A L H X S+ 0 0 2 -4,-1.5 4,-1.7 1,-0.2 -2,-0.2 0.922 113.0 44.6 -66.8 -44.7 39.2 52.4 78.0 77 77 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.818 110.5 54.6 -68.5 -33.2 37.3 49.8 80.0 78 78 A E H X S+ 0 0 78 -4,-1.5 4,-2.1 -5,-0.2 -1,-0.2 0.888 109.8 47.9 -66.5 -39.7 37.8 51.7 83.2 79 79 A R H X S+ 0 0 105 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.859 113.4 47.7 -69.7 -36.7 36.3 54.8 81.6 80 80 A I H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 5,-0.2 0.937 113.5 45.5 -70.4 -48.2 33.4 52.9 80.2 81 81 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.927 115.6 48.4 -60.4 -44.6 32.6 51.1 83.5 82 82 A N H X S+ 0 0 97 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.837 110.9 50.7 -64.8 -35.6 33.0 54.4 85.3 83 83 A R H X S+ 0 0 63 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.918 114.6 42.8 -69.5 -43.2 30.7 56.2 82.8 84 84 A I H X S+ 0 0 0 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.910 114.6 49.4 -70.1 -42.4 27.9 53.6 83.1 85 85 A N H < S+ 0 0 14 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.887 110.9 51.7 -64.5 -38.7 28.1 53.3 86.9 86 86 A S H < S+ 0 0 88 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.870 114.8 39.2 -66.0 -40.9 28.0 57.1 87.3 87 87 A Q H < S+ 0 0 106 -4,-1.6 2,-0.5 1,-0.2 -1,-0.2 0.635 113.5 53.2 -89.3 -14.6 24.9 57.7 85.1 88 88 A Y >< - 0 0 32 -4,-1.5 3,-1.1 -5,-0.1 -1,-0.2 -0.901 51.7-177.5-128.6 106.2 22.8 54.8 86.2 89 89 A N T 3 S+ 0 0 148 -2,-0.5 -1,-0.1 1,-0.2 31,-0.1 0.760 84.6 65.6 -69.1 -26.1 22.1 54.1 89.9 90 90 A R T 3 S+ 0 0 97 -39,-0.1 2,-0.8 -53,-0.1 -52,-0.5 0.645 79.8 92.1 -70.7 -15.4 20.2 51.0 89.0 91 91 A V E < -B 37 0A 0 -3,-1.1 -54,-0.2 -7,-0.2 3,-0.1 -0.744 55.2-175.3 -84.0 111.3 23.4 49.4 87.7 92 92 A M E S- 0 0 94 -56,-2.8 28,-2.4 -2,-0.8 2,-0.3 0.755 70.3 -1.7 -77.3 -26.2 24.8 47.5 90.7 93 93 A E E -BC 36 119A 64 -57,-0.7 -57,-2.8 26,-0.3 2,-0.4 -0.944 63.7-143.6-166.3 142.6 27.9 46.5 88.8 94 94 A T E -BC 35 118A 0 24,-2.8 24,-2.8 -2,-0.3 2,-0.5 -0.956 7.3-164.6-119.2 127.2 29.4 46.9 85.3 95 95 A K E -BC 34 117A 71 -61,-2.9 -61,-2.3 -2,-0.4 2,-0.5 -0.932 9.6-172.7-108.8 126.5 31.5 44.3 83.5 96 96 A V E -BC 33 116A 0 20,-2.3 20,-2.4 -2,-0.5 2,-0.5 -0.977 5.2-175.7-125.9 121.9 33.5 45.5 80.4 97 97 A R E -BC 32 115A 115 -65,-2.9 -65,-2.5 -2,-0.5 2,-0.4 -0.961 3.9-173.2-114.6 127.7 35.3 43.1 78.1 98 98 A I E -BC 31 114A 0 16,-2.4 16,-1.9 -2,-0.5 2,-0.4 -0.990 3.3-168.8-125.6 129.1 37.4 44.6 75.3 99 99 A T E -BC 30 113A 17 -69,-3.0 -69,-2.6 -2,-0.4 2,-0.8 -0.956 17.9-157.8-122.0 133.8 39.0 42.4 72.6 100 100 A K E -BC 29 112A 21 12,-3.6 12,-2.1 -2,-0.4 -71,-0.1 -0.930 13.2-177.9-103.4 106.5 41.6 43.3 70.0 101 101 A E S S+ 0 0 61 -2,-0.8 8,-0.2 -73,-0.6 -1,-0.2 0.772 80.7 32.3 -78.5 -21.7 41.0 40.6 67.4 102 102 A N S S+ 0 0 120 -74,-0.4 -1,-0.2 -3,-0.1 -74,-0.1 -0.477 78.4 157.9-135.1 64.0 43.9 41.9 65.2 103 103 A P - 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