==== 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 20-OCT-06 2NM2 . COMPND 2 MOLECULE: DIHYDRONEOPTERIN ALDOLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR J.BLASZCZYK,X.JI,H.YAN . 484 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23979.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 328 67.8 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 . 120 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 . 47 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 24.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 3 1 3 1 0 0 0 0 4 2 1 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 1 0 2 1 0 3 8 0 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 0 0 0 0 1 1 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 63 0, 0.0 37,-0.0 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 97.1 51.2 20.5 44.5 2 2 A Q + 0 0 172 2,-0.0 2,-0.1 34,-0.0 36,-0.0 0.137 360.0 119.2-105.5 19.8 53.2 21.5 41.4 3 3 A D - 0 0 54 33,-0.0 2,-0.3 2,-0.0 35,-0.1 -0.449 37.7-178.7 -85.0 158.6 51.1 19.8 38.7 4 4 A T - 0 0 64 32,-0.2 2,-0.4 -2,-0.1 32,-0.2 -0.983 27.1-147.4-153.4 161.0 49.3 21.6 35.9 5 5 A I E -A 35 0A 13 30,-3.0 30,-3.4 -2,-0.3 2,-0.3 -0.998 33.2-169.4-128.4 124.0 47.0 21.2 32.9 6 6 A F E -A 34 0A 111 -2,-0.4 2,-0.3 28,-0.2 28,-0.2 -0.744 26.4-171.8-121.8 165.9 47.7 23.7 30.1 7 7 A L E -A 33 0A 24 26,-1.2 26,-2.4 -2,-0.3 2,-0.3 -0.893 24.1-169.9-151.3 117.1 46.3 25.0 26.8 8 8 A K E + 0 0 130 -2,-0.3 24,-0.2 24,-0.2 3,-0.1 -0.828 53.7 14.9-120.2 155.7 48.4 27.4 24.9 9 9 A G E + 0 0 12 -2,-0.3 2,-0.3 1,-0.2 23,-0.2 0.623 66.0 176.1 67.1 16.4 48.2 29.7 21.9 10 10 A M E -A 31 0A 13 21,-2.1 21,-2.4 -3,-0.2 2,-0.5 -0.368 16.0-156.5 -57.5 113.2 44.4 29.6 21.8 11 11 A R E +A 30 0A 129 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.840 18.9 170.3 -99.2 123.3 43.7 32.1 19.0 12 12 A F E -A 29 0A 5 17,-2.1 17,-2.8 -2,-0.5 2,-1.1 -0.990 31.6-136.0-132.2 140.2 40.3 33.8 19.1 13 13 A Y E +A 28 0A 24 -2,-0.4 2,-0.3 15,-0.2 15,-0.2 -0.748 40.1 166.4 -98.3 87.6 39.1 36.7 16.9 14 14 A G E -A 27 0A 2 -2,-1.1 13,-1.9 13,-0.9 52,-0.1 -0.715 41.5-139.0-104.1 155.2 37.3 38.9 19.4 15 15 A Y + 0 0 84 -2,-0.3 11,-0.1 11,-0.2 13,-0.1 -0.136 59.5 131.4-100.8 36.2 36.2 42.5 19.0 16 16 A H + 0 0 1 11,-0.2 55,-0.2 53,-0.2 10,-0.1 -0.109 20.2 108.3 -77.1-178.0 37.3 43.5 22.5 17 17 A G - 0 0 2 53,-1.6 6,-0.3 54,-0.3 55,-0.2 -0.117 69.7-103.1 120.1 143.8 39.4 46.6 23.2 18 18 A A S S+ 0 0 73 53,-0.3 -1,-0.1 -2,-0.1 54,-0.1 0.907 96.2 76.6 -62.0 -47.3 39.0 50.0 24.9 19 19 A L S > S- 0 0 57 52,-0.1 4,-1.0 1,-0.1 5,-0.1 -0.189 81.9-127.3 -65.4 158.8 38.9 51.9 21.6 20 20 A S T 4 S+ 0 0 76 1,-0.2 4,-0.2 2,-0.2 -1,-0.1 0.820 106.3 55.6 -76.5 -34.8 35.8 52.1 19.3 21 21 A A T >> S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 3,-0.6 0.857 100.5 60.1 -68.0 -35.1 37.6 51.0 16.2 22 22 A E H >> S+ 0 0 18 1,-0.3 4,-5.2 2,-0.2 3,-0.9 0.983 109.2 39.9 -56.3 -62.2 38.9 47.8 17.8 23 23 A N H 3< S+ 0 0 55 -4,-1.0 -1,-0.3 -6,-0.3 -2,-0.2 0.537 115.6 59.3 -64.1 -3.8 35.5 46.4 18.6 24 24 A E H <4 S+ 0 0 101 -3,-0.6 -1,-0.3 -4,-0.2 -2,-0.2 0.769 127.1 9.6 -93.1 -34.9 34.7 47.8 15.1 25 25 A I H << S- 0 0 21 -4,-2.1 -2,-0.2 -3,-0.9 -3,-0.2 0.611 97.2-156.1-117.4 -27.0 37.3 45.8 13.2 26 26 A G < - 0 0 8 -4,-5.2 2,-0.3 -5,-0.5 -11,-0.2 0.112 6.2-150.3 69.8 172.8 38.4 43.3 15.8 27 27 A Q E -A 14 0A 18 -13,-1.9 -13,-0.9 -15,-0.1 2,-0.3 -0.947 28.3 -66.7-164.6-179.1 41.7 41.5 16.1 28 28 A I E -A 13 0A 17 -2,-0.3 2,-0.4 -15,-0.2 74,-0.4 -0.668 36.1-166.0 -87.9 135.2 43.4 38.3 17.3 29 29 A F E -A 12 0A 0 -17,-2.8 -17,-2.1 -2,-0.3 2,-0.8 -0.972 11.1-148.1-117.3 130.9 43.7 37.5 21.0 30 30 A K E -AB 11 99A 44 69,-2.5 69,-1.0 -2,-0.4 2,-0.3 -0.741 15.1-164.7-108.1 93.8 46.0 34.8 22.1 31 31 A V E -AB 10 98A 0 -21,-2.4 -21,-2.1 -2,-0.8 2,-0.5 -0.537 10.8-173.6 -81.4 133.1 44.9 33.0 25.2 32 32 A D E - B 0 97A 33 65,-2.6 65,-1.5 -2,-0.3 2,-0.6 -0.966 10.1-169.9-121.5 109.4 47.1 30.7 27.3 33 33 A V E -AB 7 96A 1 -26,-2.4 -26,-1.2 -2,-0.5 2,-0.5 -0.898 6.3-178.4-109.3 120.4 45.2 28.9 30.1 34 34 A T E -AB 6 95A 25 61,-2.8 61,-3.4 -2,-0.6 2,-0.4 -0.962 5.6-167.9-118.0 121.4 47.1 27.0 32.7 35 35 A L E -AB 5 94A 1 -30,-3.4 -30,-3.0 -2,-0.5 2,-0.7 -0.903 14.6-141.9-108.9 135.1 45.1 25.1 35.4 36 36 A K E + B 0 93A 38 57,-3.8 56,-1.9 -2,-0.4 57,-1.3 -0.856 39.8 147.3-100.1 110.5 46.8 23.8 38.5 37 37 A V - 0 0 3 -2,-0.7 54,-0.1 54,-0.2 15,-0.1 -0.988 53.0-102.8-148.3 134.9 45.3 20.4 39.5 38 38 A D - 0 0 82 52,-0.4 4,-0.3 -2,-0.3 3,-0.0 -0.293 32.5-179.2 -54.4 129.4 46.4 17.1 41.1 39 39 A L > + 0 0 58 2,-0.1 4,-3.3 1,-0.1 5,-0.3 0.390 55.7 96.9-112.7 0.2 46.9 14.5 38.3 40 40 A S H > S+ 0 0 84 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.906 88.0 43.3 -55.3 -50.3 48.0 11.6 40.5 41 41 A E H > S+ 0 0 86 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.983 116.3 48.0 -58.5 -59.9 44.5 10.1 40.7 42 42 A A H > S+ 0 0 12 8,-0.6 4,-1.6 -4,-0.3 5,-0.3 0.883 117.0 41.8 -48.5 -50.4 43.8 10.6 37.0 43 43 A G H < S+ 0 0 60 -4,-3.3 -1,-0.3 1,-0.2 -2,-0.2 0.857 113.5 54.3 -68.7 -35.5 47.2 9.2 36.0 44 44 A R H < S+ 0 0 182 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.933 128.6 17.2 -61.6 -46.2 46.8 6.4 38.5 45 45 A T H < S- 0 0 53 -4,-3.3 -3,-0.2 -5,-0.1 -2,-0.2 0.950 91.5-136.3 -86.9 -69.3 43.4 5.4 37.1 46 46 A D < + 0 0 131 -4,-1.6 2,-0.3 -5,-0.3 -3,-0.1 0.808 56.5 120.3 104.9 56.1 43.2 6.9 33.7 47 47 A N > - 0 0 112 -5,-0.3 3,-3.0 1,-0.1 4,-0.3 -0.966 64.2-129.4-149.0 126.7 39.6 8.4 33.5 48 48 A V G > S+ 0 0 80 -2,-0.3 3,-2.6 1,-0.3 5,-0.1 0.749 103.8 75.8 -45.8 -31.2 38.6 12.1 32.9 49 49 A I G 3 S+ 0 0 123 1,-0.3 -1,-0.3 3,-0.1 -7,-0.0 0.586 96.8 51.6 -59.4 -7.3 36.3 11.9 35.9 50 50 A D G < S+ 0 0 19 -3,-3.0 -8,-0.6 -8,-0.1 -1,-0.3 0.504 121.5 23.4-105.7 -10.5 39.6 12.1 37.7 51 51 A T S < S- 0 0 31 -3,-2.6 2,-0.5 -4,-0.3 39,-0.1 -0.419 94.0 -80.5-131.7-154.0 40.9 15.2 35.9 52 52 A V - 0 0 3 -2,-0.2 2,-0.6 -15,-0.1 -3,-0.1 -0.966 36.7-120.8-128.0 115.3 39.5 18.1 33.9 53 53 A H >> - 0 0 90 -2,-0.5 4,-1.8 1,-0.2 3,-0.9 -0.318 24.9-165.6 -49.1 98.8 38.5 17.7 30.2 54 54 A Y H 3> S+ 0 0 150 -2,-0.6 4,-1.3 1,-0.3 -1,-0.2 0.753 87.3 62.4 -67.7 -17.4 40.9 20.3 28.8 55 55 A G H 3> S+ 0 0 35 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.856 102.7 50.8 -69.6 -33.1 38.8 20.2 25.6 56 56 A E H <> S+ 0 0 98 -3,-0.9 4,-1.6 1,-0.2 -2,-0.2 0.952 103.6 57.9 -65.0 -51.3 35.9 21.5 27.7 57 57 A V H X S+ 0 0 0 -4,-1.8 4,-3.3 2,-0.2 5,-0.3 0.819 100.9 57.9 -49.1 -38.3 38.1 24.3 29.1 58 58 A F H >X S+ 0 0 86 -4,-1.3 4,-4.2 1,-0.2 3,-0.5 0.994 107.4 45.0 -55.1 -68.4 38.7 25.4 25.5 59 59 A E H 3X S+ 0 0 99 -4,-1.4 4,-0.8 1,-0.3 -1,-0.2 0.717 115.2 51.0 -46.6 -27.2 34.9 25.9 24.9 60 60 A E H 3< S+ 0 0 24 -4,-1.6 -1,-0.3 2,-0.2 -2,-0.2 0.910 115.9 37.8 -78.6 -47.1 34.8 27.6 28.2 61 61 A V H XX S+ 0 0 0 -4,-3.3 3,-1.0 -3,-0.5 4,-1.0 0.837 117.6 54.1 -70.6 -34.9 37.6 30.0 27.5 62 62 A K H 3X S+ 0 0 48 -4,-4.2 4,-1.8 -5,-0.3 5,-0.2 0.736 97.0 62.7 -71.8 -25.9 36.4 30.3 24.0 63 63 A S H 3< S+ 0 0 37 -4,-0.8 5,-0.3 -5,-0.4 -1,-0.3 0.427 106.8 48.7 -80.7 3.4 32.8 31.3 25.1 64 64 A I H <4 S+ 0 0 0 -3,-1.0 -2,-0.2 3,-0.2 -1,-0.2 0.682 112.3 42.7-110.0 -30.2 34.5 34.3 26.6 65 65 A M H < S+ 0 0 1 -4,-1.0 -50,-0.2 1,-0.2 -2,-0.2 0.822 122.7 36.9 -87.7 -34.5 36.6 35.5 23.7 66 66 A E S < S+ 0 0 122 -4,-1.8 -1,-0.2 -52,-0.1 -3,-0.1 0.490 112.2 81.7 -91.4 -4.5 34.0 35.0 20.9 67 67 A G S S- 0 0 37 1,-0.2 2,-0.3 -5,-0.2 -3,-0.2 0.436 97.8 -18.6 -73.9-143.6 31.4 36.2 23.4 68 68 A K S S- 0 0 109 -5,-0.3 -1,-0.2 1,-0.1 -52,-0.0 -0.471 70.6-121.4 -69.5 125.5 30.5 39.7 24.4 69 69 A A + 0 0 46 -2,-0.3 2,-0.3 -3,-0.1 -53,-0.2 -0.072 39.0 168.8 -58.9 167.6 33.0 42.4 23.6 70 70 A V - 0 0 21 1,-0.2 -53,-1.6 -55,-0.1 -47,-0.1 -0.929 37.0-108.7-165.3-176.1 34.4 44.5 26.5 71 71 A N S S+ 0 0 85 -2,-0.3 -54,-0.3 -55,-0.2 -53,-0.3 0.935 86.8 51.7 -90.8 -75.2 37.2 47.0 27.4 72 72 A L >> - 0 0 20 96,-0.5 4,-1.2 -55,-0.2 3,-0.6 -0.431 62.8-145.0 -71.8 138.1 39.9 45.6 29.6 73 73 A L H 3> S+ 0 0 7 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.824 103.1 66.9 -69.9 -29.4 41.7 42.4 28.7 74 74 A E H 3> S+ 0 0 13 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.822 96.7 55.6 -58.8 -30.8 41.8 41.7 32.4 75 75 A H H <> S+ 0 0 29 -3,-0.6 4,-3.7 2,-0.2 5,-0.3 0.996 105.6 48.8 -60.1 -64.5 38.1 41.4 32.1 76 76 A L H X S+ 0 0 0 -4,-1.2 4,-1.1 1,-0.3 -2,-0.2 0.719 114.8 47.0 -45.5 -31.8 38.4 38.7 29.4 77 77 A A H X S+ 0 0 0 -4,-1.7 4,-3.6 2,-0.2 -1,-0.3 0.882 113.7 47.0 -79.6 -42.4 40.9 37.0 31.8 78 78 A E H X S+ 0 0 34 -4,-2.8 4,-3.3 -3,-0.3 5,-0.3 0.916 110.0 52.5 -64.6 -45.4 38.7 37.3 34.8 79 79 A R H X S+ 0 0 48 -4,-3.7 4,-2.2 1,-0.2 -1,-0.2 0.905 119.2 36.2 -58.4 -42.3 35.6 36.1 32.9 80 80 A I H X S+ 0 0 0 -4,-1.1 4,-2.3 -5,-0.3 5,-0.3 0.885 115.4 56.0 -75.9 -41.1 37.6 33.0 31.8 81 81 A A H X S+ 0 0 0 -4,-3.6 4,-1.3 2,-0.2 -2,-0.2 0.880 115.4 38.5 -57.5 -41.1 39.4 32.8 35.2 82 82 A N H X S+ 0 0 102 -4,-3.3 4,-3.0 2,-0.2 5,-0.2 0.953 112.4 53.8 -75.8 -54.8 36.1 32.7 37.0 83 83 A R H X S+ 0 0 78 -4,-2.2 4,-1.6 -5,-0.3 -2,-0.2 0.866 115.4 41.5 -48.7 -42.4 34.1 30.5 34.6 84 84 A I H < S+ 0 0 1 -4,-2.3 4,-0.4 2,-0.2 -1,-0.2 0.869 114.0 52.2 -75.6 -37.6 36.8 27.8 34.8 85 85 A N H >< S+ 0 0 10 -4,-1.3 3,-0.6 -5,-0.3 6,-0.2 0.948 114.3 42.8 -61.7 -50.7 37.4 28.2 38.5 86 86 A S H 3< S+ 0 0 71 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.985 109.4 51.2 -60.0 -68.0 33.7 27.8 39.3 87 87 A Q T 3< S+ 0 0 127 -4,-1.6 2,-0.3 -5,-0.2 -1,-0.2 0.509 118.2 43.8 -54.3 -3.7 32.6 24.9 37.0 88 88 A Y < + 0 0 23 -3,-0.6 3,-0.2 -4,-0.4 -1,-0.2 -0.908 53.1 177.6-146.4 113.9 35.6 22.9 38.4 89 89 A N S S+ 0 0 120 -2,-0.3 -1,-0.1 1,-0.2 31,-0.1 0.649 82.6 71.3 -87.9 -15.5 36.5 22.8 42.1 90 90 A R S S+ 0 0 91 -39,-0.1 2,-1.1 1,-0.1 -52,-0.4 0.772 76.9 95.1 -68.5 -25.3 39.3 20.3 41.3 91 91 A V + 0 0 0 -6,-0.2 -54,-0.2 -3,-0.2 3,-0.1 -0.554 52.7 178.9 -71.9 99.0 41.1 23.3 39.7 92 92 A M + 0 0 71 -56,-1.9 28,-1.6 -2,-1.1 2,-0.3 0.984 67.9 14.2 -65.5 -57.7 43.3 24.6 42.5 93 93 A E E -BC 36 119A 35 -57,-1.3 -57,-3.8 26,-0.2 2,-0.4 -0.918 65.0-158.0-123.3 148.5 44.9 27.4 40.5 94 94 A T E -BC 35 118A 1 24,-3.6 24,-3.1 -2,-0.3 2,-0.6 -0.988 2.1-167.8-130.3 126.8 44.0 29.1 37.2 95 95 A K E -BC 34 117A 64 -61,-3.4 -61,-2.8 -2,-0.4 2,-0.6 -0.926 8.0-177.9-115.3 106.2 46.3 31.1 35.0 96 96 A V E +BC 33 116A 0 20,-1.5 20,-1.6 -2,-0.6 2,-0.4 -0.921 4.6 178.1-107.3 122.8 44.6 33.0 32.2 97 97 A R E -BC 32 115A 52 -65,-1.5 -65,-2.6 -2,-0.6 2,-0.4 -0.986 6.7-172.0-126.6 133.8 46.9 34.9 29.9 98 98 A I E -BC 31 114A 0 16,-1.5 16,-1.0 -2,-0.4 2,-0.3 -0.979 5.3-165.0-132.2 122.1 45.7 37.0 26.9 99 99 A T E -BC 30 113A 9 -69,-1.0 -69,-2.5 -2,-0.4 2,-0.5 -0.806 12.1-164.4-109.6 145.2 48.1 38.5 24.3 100 100 A K E + C 0 112A 6 12,-4.0 12,-0.9 -2,-0.3 -71,-0.1 -0.879 12.6 171.4-127.1 96.7 47.5 41.2 21.7 101 101 A E S S+ 0 0 73 -2,-0.5 8,-0.2 -73,-0.3 -1,-0.1 0.697 83.7 46.2 -74.0 -19.0 50.3 41.2 19.1 102 102 A N S S+ 0 0 34 -74,-0.4 -1,-0.2 10,-0.1 8,-0.0 -0.092 72.3 141.2-118.9 36.2 48.2 43.6 17.1 103 103 A P - 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