==== 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 1RRW . 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) . 7583.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 78 64.5 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 . 28 23.1 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 . 11 9.1 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 1 1 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 91 0, 0.0 37,-0.0 0, 0.0 36,-0.0 0.000 360.0 360.0 360.0 119.7 20.7 39.0 92.0 2 2 A Q + 0 0 188 34,-0.1 2,-0.2 2,-0.0 36,-0.1 0.290 360.0 118.0-111.7 10.0 21.3 37.4 88.6 3 3 A D + 0 0 61 33,-0.0 34,-1.0 2,-0.0 2,-0.3 -0.514 39.9 178.2 -75.9 147.2 19.4 39.7 86.2 4 4 A T E -A 36 0A 67 32,-0.2 2,-0.4 -2,-0.2 32,-0.2 -0.976 26.4-146.8-148.0 157.3 21.6 41.4 83.6 5 5 A I E -A 35 0A 16 30,-2.1 30,-2.8 -2,-0.3 2,-0.3 -0.959 31.4-167.9-121.0 140.4 21.2 43.8 80.6 6 6 A F E -A 34 0A 128 -2,-0.4 2,-0.4 28,-0.2 28,-0.2 -0.971 30.9-169.0-143.0 156.4 23.7 43.3 77.8 7 7 A L E -A 33 0A 20 26,-2.2 26,-2.7 -2,-0.3 2,-0.3 -0.993 29.4-165.8-133.6 121.1 25.2 44.7 74.6 8 8 A K E + 0 0 148 -2,-0.4 24,-0.2 24,-0.2 3,-0.1 -0.864 54.9 4.9-121.4 151.9 27.4 42.2 72.7 9 9 A G E S+ 0 0 22 -2,-0.3 23,-0.2 1,-0.2 -1,-0.2 0.762 73.2 175.2 56.0 28.1 29.9 42.3 69.9 10 10 A M E -A 31 0A 13 21,-2.1 21,-3.3 -3,-0.2 2,-0.4 -0.458 12.2-161.0 -63.9 134.3 29.9 46.1 69.7 11 11 A R E +A 30 0A 117 19,-0.2 2,-0.3 -2,-0.1 19,-0.2 -0.975 18.1 168.7-133.4 127.6 32.5 47.2 67.2 12 12 A F E -A 29 0A 5 17,-2.4 17,-3.5 -2,-0.4 2,-0.7 -0.941 31.6-128.9-130.5 149.4 34.2 50.5 66.7 13 13 A Y E +A 28 0A 112 -2,-0.3 15,-0.2 15,-0.2 2,-0.2 -0.901 45.3 158.7 -99.9 117.4 37.2 51.6 64.6 14 14 A G E -A 27 0A 3 13,-2.5 13,-2.1 -2,-0.7 52,-0.1 -0.686 46.2-132.4-129.9-176.5 39.5 53.5 66.9 15 15 A Y + 0 0 105 52,-0.3 11,-0.1 11,-0.2 54,-0.1 0.043 54.8 133.0-128.8 24.4 43.2 54.6 67.1 16 16 A H + 0 0 2 49,-0.2 55,-0.2 11,-0.2 2,-0.2 -0.391 25.5 116.7 -74.2 155.1 44.0 53.7 70.7 17 17 A G - 0 0 0 53,-2.7 6,-0.2 1,-0.1 55,-0.2 -0.522 65.7-115.9 150.5 143.6 47.3 51.9 71.4 18 18 A A S S+ 0 0 75 53,-0.4 2,-0.4 -2,-0.2 -1,-0.1 0.774 94.4 76.2 -69.3 -27.9 50.6 52.1 73.1 19 19 A L S >> S- 0 0 87 52,-0.2 4,-1.6 1,-0.1 3,-0.6 -0.733 78.5-135.7 -92.6 130.9 52.6 52.0 69.8 20 20 A S H 3> S+ 0 0 94 -2,-0.4 4,-1.5 1,-0.3 -1,-0.1 0.893 106.2 54.8 -46.4 -50.9 52.8 55.1 67.5 21 21 A A H 3> S+ 0 0 51 1,-0.2 4,-2.0 2,-0.2 5,-0.4 0.892 104.7 56.2 -53.2 -41.6 52.1 53.0 64.4 22 22 A E H <> S+ 0 0 22 -3,-0.6 4,-2.9 1,-0.2 3,-0.3 0.973 106.9 46.6 -53.4 -61.7 49.0 51.6 66.0 23 23 A N H < S+ 0 0 52 -4,-1.6 -1,-0.2 -6,-0.2 -2,-0.2 0.739 111.2 56.2 -54.0 -26.1 47.4 55.1 66.7 24 24 A E H < S+ 0 0 154 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.932 120.7 22.2 -74.1 -49.7 48.3 56.1 63.1 25 25 A I H < S- 0 0 122 -4,-2.0 -2,-0.2 -3,-0.3 -3,-0.2 0.841 96.9-159.4 -88.5 -39.8 46.5 53.4 61.1 26 26 A G < - 0 0 10 -4,-2.9 2,-0.3 -5,-0.4 -11,-0.2 -0.294 5.1-142.2 89.3-174.9 43.9 52.3 63.7 27 27 A Q E -A 14 0A 16 -13,-2.1 -13,-2.5 -2,-0.1 2,-0.3 -0.956 26.1 -77.8-179.7 165.2 41.9 49.1 64.1 28 28 A I E -A 13 0A 73 -2,-0.3 2,-0.5 -15,-0.2 73,-0.4 -0.624 36.5-161.0 -81.3 132.6 38.5 47.5 65.1 29 29 A F E -A 12 0A 0 -17,-3.5 -17,-2.4 -2,-0.3 2,-0.4 -0.974 5.5-154.0-114.9 123.9 37.8 47.3 68.8 30 30 A K E -AB 11 99A 50 69,-2.0 69,-2.7 -2,-0.5 2,-0.4 -0.831 13.6-168.2-100.4 136.8 35.1 44.8 69.9 31 31 A V E -AB 10 98A 0 -21,-3.3 -21,-2.1 -2,-0.4 2,-0.5 -0.988 15.4-168.9-134.5 132.4 33.3 45.5 73.2 32 32 A D E - B 0 97A 25 65,-2.3 65,-2.5 -2,-0.4 2,-0.5 -0.976 12.2-170.3-115.7 125.9 30.9 43.4 75.3 33 33 A V E -AB 7 96A 0 -26,-2.7 -26,-2.2 -2,-0.5 2,-0.5 -0.978 5.8-178.0-122.8 125.7 29.1 45.3 78.1 34 34 A T E -AB 6 95A 41 61,-2.2 61,-2.8 -2,-0.5 2,-0.4 -0.984 8.0-164.5-123.8 121.0 27.1 43.5 80.8 35 35 A L E -AB 5 94A 0 -30,-2.8 -30,-2.1 -2,-0.5 2,-0.6 -0.882 18.1-131.3-109.2 136.3 25.3 45.5 83.5 36 36 A K E +AB 4 93A 59 57,-3.3 56,-2.8 -2,-0.4 57,-0.6 -0.751 43.5 153.5 -85.6 120.1 23.8 44.1 86.8 37 37 A V - 0 0 0 -34,-1.0 2,-0.7 -2,-0.6 54,-0.1 -0.992 48.0-121.5-151.3 138.9 20.3 45.3 87.2 38 38 A D - 0 0 72 52,-0.5 4,-0.3 -2,-0.3 3,-0.3 -0.740 30.8-178.3 -82.0 112.2 17.2 44.0 89.0 39 39 A L > + 0 0 46 -2,-0.7 4,-1.6 1,-0.2 -1,-0.1 0.205 51.6 97.0-101.3 16.3 14.6 43.6 86.2 40 40 A S H > S+ 0 0 75 2,-0.2 4,-2.3 3,-0.2 -1,-0.2 0.893 85.1 48.6 -71.9 -40.5 11.4 42.4 88.0 41 41 A E H > S+ 0 0 61 -3,-0.3 4,-4.1 2,-0.2 5,-0.4 0.984 116.2 42.9 -62.0 -56.2 9.8 45.8 88.3 42 42 A A H > S+ 0 0 16 8,-0.6 4,-1.7 -4,-0.3 -1,-0.2 0.854 116.9 49.2 -56.8 -35.0 10.3 46.6 84.6 43 43 A G H < S+ 0 0 64 -4,-1.6 -1,-0.3 2,-0.2 -2,-0.2 0.818 116.3 43.3 -72.9 -30.1 9.2 43.0 84.0 44 44 A R H < S+ 0 0 178 -4,-2.3 -2,-0.2 -3,-0.2 -3,-0.2 0.974 126.7 29.0 -76.2 -59.6 6.2 43.6 86.2 45 45 A T H < S- 0 0 52 -4,-4.1 -3,-0.2 -5,-0.1 -2,-0.2 0.942 86.2-142.8 -66.3 -54.1 5.3 47.1 84.9 46 46 A D < + 0 0 151 -4,-1.7 2,-0.6 -5,-0.4 -4,-0.1 0.590 54.7 138.2 92.2 17.4 6.5 46.8 81.3 47 47 A N > - 0 0 85 -6,-0.2 3,-2.9 1,-0.1 -1,-0.3 -0.870 54.1-146.9-102.3 114.8 7.6 50.5 81.6 48 48 A V G > S+ 0 0 91 -2,-0.6 3,-1.8 1,-0.3 -1,-0.1 0.743 97.5 70.9 -47.9 -28.1 10.9 51.4 80.1 49 49 A I G 3 S+ 0 0 125 1,-0.3 -1,-0.3 3,-0.1 -7,-0.0 0.452 90.7 61.0 -71.9 1.3 11.3 53.9 82.8 50 50 A D G < S+ 0 0 18 -3,-2.9 -8,-0.6 -8,-0.1 -1,-0.3 0.317 109.7 38.2-108.2 5.8 11.8 51.0 85.2 51 51 A T S < S- 0 0 41 -3,-1.8 2,-0.4 -4,-0.1 39,-0.1 -0.797 95.2 -79.9-141.9-177.7 14.9 49.7 83.5 52 52 A V - 0 0 9 -2,-0.2 2,-0.6 38,-0.1 3,-0.1 -0.798 38.0-126.6 -98.0 132.5 18.0 51.0 81.8 53 53 A H > - 0 0 92 -2,-0.4 4,-1.3 1,-0.2 3,-0.2 -0.646 15.7-161.2 -73.7 114.3 17.9 52.2 78.2 54 54 A Y H > S+ 0 0 162 -2,-0.6 4,-3.1 1,-0.2 5,-0.3 0.894 87.1 64.0 -70.0 -34.5 20.5 50.3 76.2 55 55 A G H > S+ 0 0 31 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.917 105.5 46.8 -51.0 -42.7 20.5 52.8 73.4 56 56 A E H > S+ 0 0 89 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.881 110.7 52.0 -65.9 -39.6 21.8 55.3 75.9 57 57 A V H X S+ 0 0 0 -4,-1.3 4,-1.7 1,-0.2 -2,-0.2 0.870 109.9 49.3 -65.3 -36.9 24.3 52.7 77.1 58 58 A F H X S+ 0 0 68 -4,-3.1 4,-3.2 2,-0.2 -2,-0.2 0.885 108.9 51.5 -70.3 -40.4 25.6 52.1 73.5 59 59 A E H X S+ 0 0 103 -4,-2.2 4,-2.5 -5,-0.3 -1,-0.2 0.896 109.6 51.5 -63.0 -38.6 25.9 55.8 72.8 60 60 A E H X S+ 0 0 40 -4,-1.9 4,-1.1 2,-0.2 -1,-0.2 0.880 113.0 44.1 -65.1 -40.0 28.0 56.1 76.0 61 61 A V H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 3,-0.5 0.941 113.8 51.0 -69.6 -46.4 30.3 53.3 74.9 62 62 A K H X S+ 0 0 69 -4,-3.2 4,-2.7 1,-0.2 -2,-0.2 0.882 104.3 57.3 -55.7 -45.3 30.5 54.6 71.4 63 63 A S H < S+ 0 0 61 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.844 114.5 38.1 -57.2 -37.3 31.5 58.1 72.6 64 64 A I H >< S+ 0 0 10 -4,-1.1 3,-0.9 -3,-0.5 -2,-0.2 0.855 116.9 49.9 -82.3 -38.7 34.5 56.7 74.5 65 65 A M H 3< S+ 0 0 0 -4,-2.7 -2,-0.2 1,-0.2 -49,-0.2 0.813 117.7 40.0 -71.2 -31.0 35.4 54.1 71.9 66 66 A E T 3< S+ 0 0 105 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.131 107.9 79.9-104.7 21.8 35.4 56.6 69.0 67 67 A G S < S- 0 0 42 -3,-0.9 -52,-0.3 1,-0.3 -3,-0.1 0.156 89.3 -9.5-102.2-142.7 37.0 59.5 71.0 68 68 A K S S- 0 0 164 1,-0.1 2,-0.3 -54,-0.1 -1,-0.3 -0.343 74.1-112.3 -59.5 128.7 40.5 60.6 72.0 69 69 A A - 0 0 43 -2,-0.1 2,-0.2 -3,-0.1 -1,-0.1 -0.472 41.8-179.0 -67.4 121.6 43.1 57.9 71.3 70 70 A V - 0 0 13 -2,-0.3 -53,-2.7 1,-0.1 3,-0.0 -0.564 30.4-118.7-111.4 178.9 44.5 56.5 74.6 71 71 A N S S+ 0 0 101 -55,-0.2 -53,-0.4 -2,-0.2 2,-0.2 0.970 83.2 45.5 -84.6 -61.5 47.1 53.9 75.2 72 72 A L > - 0 0 91 -55,-0.2 4,-1.4 1,-0.1 3,-0.3 -0.553 59.8-142.7 -92.9 151.2 45.6 51.0 77.1 73 73 A L H > S+ 0 0 14 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.762 106.6 66.9 -74.1 -25.6 42.4 49.1 76.7 74 74 A E H > S+ 0 0 93 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.805 102.4 44.7 -62.7 -33.2 42.4 49.1 80.5 75 75 A H H > S+ 0 0 92 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.865 110.5 54.4 -78.2 -39.6 41.9 52.8 80.4 76 76 A L H X S+ 0 0 2 -4,-1.4 4,-0.8 1,-0.2 -2,-0.2 0.844 113.4 42.2 -62.4 -34.9 39.2 52.5 77.7 77 77 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.780 110.1 55.0 -83.0 -31.5 37.3 50.0 79.9 78 78 A E H X S+ 0 0 80 -4,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.858 108.6 49.4 -70.5 -35.8 37.7 51.9 83.2 79 79 A R H X S+ 0 0 100 -4,-1.8 4,-1.0 2,-0.2 -1,-0.2 0.830 113.3 47.2 -71.4 -32.3 36.2 55.0 81.6 80 80 A I H X S+ 0 0 2 -4,-0.8 4,-1.8 2,-0.2 3,-0.3 0.955 114.7 45.1 -71.5 -53.1 33.3 53.0 80.2 81 81 A A H >X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 3,-0.7 0.967 116.0 46.6 -53.7 -57.4 32.6 51.3 83.5 82 82 A N H 3X S+ 0 0 100 -4,-2.5 4,-0.6 1,-0.2 -1,-0.2 0.732 112.5 51.2 -59.5 -24.9 32.9 54.5 85.5 83 83 A R H 3X S+ 0 0 61 -4,-1.0 4,-1.1 -3,-0.3 -1,-0.2 0.759 111.9 44.1 -85.9 -25.2 30.7 56.4 83.0 84 84 A I H