==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER UNKNOWN FUNCTION 14-OCT-11 3U80 . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE, TYPE II; . SOURCE 2 ORGANISM_SCIENTIFIC: BIFIDOBACTERIUM LONGUM; . AUTHOR S.H.LIGHT,G.MINASOV,L.SHUVALOVA,L.PAPAZISI,A.LAVIE,W.F.ANDER . 250 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12590.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 193 77.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 17.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.6 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 . 11 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 38.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.4 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 0 0 0 0 0 0 0 0 2 0 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 4 0 0 2 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 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 1 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 0 133 0, 0.0 2,-0.4 0, 0.0 32,-0.3 0.000 360.0 360.0 360.0 121.2 15.4 60.0 18.3 2 2 A T E -a 33 0A 58 30,-2.3 32,-2.5 1,-0.0 2,-0.3 -0.754 360.0-121.8 -89.7 129.2 13.1 60.2 15.2 3 3 A K E +a 34 0A 66 -2,-0.4 2,-0.3 30,-0.2 32,-0.2 -0.544 33.6 177.8 -73.8 134.1 9.3 60.6 16.0 4 4 A V E -a 35 0A 0 30,-2.4 32,-2.0 -2,-0.3 2,-0.4 -0.990 16.1-146.9-135.0 137.8 7.0 57.8 14.7 5 5 A I E -ab 36 60A 5 54,-2.4 56,-2.5 -2,-0.3 2,-0.5 -0.921 2.8-159.0-111.1 134.8 3.3 57.6 15.2 6 6 A V E -ab 37 61A 0 30,-2.8 32,-2.7 -2,-0.4 2,-0.4 -0.963 15.0-169.3-109.5 119.6 1.3 54.3 15.5 7 7 A V E -ab 38 62A 1 54,-3.0 56,-2.7 -2,-0.5 2,-0.4 -0.952 2.1-170.0-117.6 130.9 -2.3 54.7 14.8 8 8 A N E -ab 39 63A 0 30,-1.8 32,-2.2 -2,-0.4 3,-0.1 -0.931 12.9-141.4-122.1 142.9 -5.0 52.1 15.4 9 9 A G - 0 0 0 54,-2.4 3,-0.3 -2,-0.4 32,-0.2 -0.097 49.6 -57.7 -79.9-170.4 -8.6 51.7 14.5 10 10 A P S S+ 0 0 13 0, 0.0 56,-2.7 0, 0.0 -1,-0.2 -0.338 106.6 16.6 -78.0 152.9 -11.3 50.3 16.8 11 11 A N 0 0 134 54,-0.2 -2,-0.1 55,-0.1 30,-0.0 0.924 360.0 360.0 57.2 61.6 -11.4 46.9 18.5 12 12 A L 0 0 59 -3,-0.3 81,-0.1 53,-0.1 -1,-0.1 0.918 360.0 360.0 -55.9 360.0 -7.8 45.6 18.3 13 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 14 25 A R > 0 0 229 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -39.3 -7.5 49.1 27.7 15 26 A Q H > + 0 0 159 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.882 360.0 48.2 -53.7 -45.3 -5.1 46.5 28.9 16 27 A D H > S+ 0 0 105 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.910 113.4 45.9 -64.1 -46.4 -4.2 45.4 25.4 17 28 A L H > S+ 0 0 23 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.896 112.1 52.2 -65.1 -40.5 -3.6 49.0 24.1 18 29 A D H X S+ 0 0 49 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.905 111.1 47.4 -60.6 -42.3 -1.6 49.8 27.2 19 30 A T H X S+ 0 0 68 -4,-2.1 4,-2.6 -5,-0.2 -2,-0.2 0.926 112.8 48.7 -63.3 -45.1 0.6 46.8 26.6 20 31 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.916 109.9 52.2 -60.9 -43.9 1.0 47.7 22.9 21 32 A R H X S+ 0 0 93 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.919 111.4 45.6 -60.9 -46.4 1.9 51.3 23.9 22 33 A K H X S+ 0 0 161 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.930 113.6 49.5 -62.6 -46.5 4.6 50.2 26.3 23 34 A L H X S+ 0 0 59 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.922 111.9 47.8 -58.6 -47.6 6.1 47.7 23.9 24 35 A C H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.901 110.4 52.6 -62.0 -41.8 6.1 50.2 21.0 25 36 A A H X S+ 0 0 37 -4,-2.2 4,-2.4 -5,-0.2 10,-0.2 0.951 115.2 40.4 -57.7 -47.6 7.8 52.8 23.3 26 37 A E H X S+ 0 0 104 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.914 115.5 49.4 -70.7 -45.3 10.6 50.3 24.3 27 38 A W H X S+ 0 0 32 -4,-3.1 4,-0.8 -5,-0.2 -1,-0.2 0.905 112.4 49.9 -57.7 -43.3 11.0 48.8 20.8 28 39 A G H ><>S+ 0 0 0 -4,-2.4 5,-2.7 -5,-0.3 3,-1.3 0.953 106.7 54.3 -60.8 -48.4 11.3 52.3 19.4 29 40 A K H ><5S+ 0 0 107 -4,-2.4 3,-1.7 1,-0.3 -2,-0.2 0.912 105.7 52.6 -52.7 -47.0 13.8 53.4 22.0 30 41 A D H 3<5S+ 0 0 120 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.738 114.3 44.1 -63.0 -21.4 16.1 50.5 21.1 31 42 A L T <<5S- 0 0 54 -3,-1.3 -1,-0.3 -4,-0.8 -2,-0.2 0.280 121.0-104.0-104.6 6.7 15.9 51.6 17.4 32 43 A G T < 5S+ 0 0 33 -3,-1.7 -30,-2.3 -4,-0.4 2,-0.4 0.826 80.0 129.9 73.1 33.1 16.3 55.3 18.0 33 44 A L E < -a 2 0A 1 -5,-2.7 2,-0.8 -32,-0.3 -1,-0.3 -0.959 55.0-144.7-121.7 138.0 12.7 56.1 17.5 34 45 A E E -a 3 0A 110 -32,-2.5 -30,-2.4 -2,-0.4 2,-0.5 -0.900 32.0-164.9 -99.1 106.3 10.3 58.1 19.8 35 46 A V E -a 4 0A 18 -2,-0.8 2,-0.4 -10,-0.2 -30,-0.2 -0.846 15.7-172.4-108.7 125.1 7.0 56.2 19.3 36 47 A E E -a 5 0A 78 -32,-2.0 -30,-2.8 -2,-0.5 2,-0.5 -0.887 11.5-152.7-108.5 141.5 3.6 57.4 20.3 37 48 A V E +a 6 0A 4 -2,-0.4 2,-0.3 -32,-0.2 -30,-0.2 -0.963 17.2 174.1-120.5 127.3 0.6 55.0 20.1 38 49 A R E -a 7 0A 50 -32,-2.7 -30,-1.8 -2,-0.5 2,-0.3 -0.912 12.0-161.6-129.0 155.6 -3.0 56.3 19.5 39 50 A Q E +a 8 0A 65 -2,-0.3 2,-0.3 -32,-0.2 -30,-0.2 -0.996 10.5 175.1-138.5 142.8 -6.3 54.6 18.9 40 51 A T - 0 0 7 -32,-2.2 -2,-0.0 -2,-0.3 3,-0.0 -0.994 31.7-156.2-145.4 149.8 -9.6 55.9 17.5 41 52 A D S S+ 0 0 120 -2,-0.3 2,-0.6 -32,-0.2 -32,-0.1 0.420 82.2 81.8 -97.0 -3.1 -13.1 54.6 16.6 42 53 A D >> - 0 0 80 1,-0.1 4,-1.6 -33,-0.0 3,-1.0 -0.899 63.1-159.5-111.4 115.0 -13.5 57.5 14.2 43 54 A E H 3> S+ 0 0 36 -2,-0.6 4,-2.4 1,-0.3 -1,-0.1 0.851 94.0 60.9 -60.7 -33.5 -11.9 57.3 10.7 44 55 A A H 3> S+ 0 0 50 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.844 103.3 51.5 -62.7 -33.1 -12.1 61.1 10.3 45 56 A E H <> S+ 0 0 62 -3,-1.0 4,-2.5 2,-0.2 -1,-0.2 0.893 107.5 51.7 -69.9 -39.1 -9.8 61.3 13.4 46 57 A M H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.912 108.4 52.6 -63.7 -38.6 -7.3 58.9 11.8 47 58 A V H X S+ 0 0 11 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.942 107.6 51.1 -59.8 -44.7 -7.4 61.1 8.7 48 59 A R H X S+ 0 0 134 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.917 109.6 50.7 -59.1 -44.0 -6.5 64.1 10.8 49 60 A W H X S+ 0 0 22 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.879 109.7 49.8 -61.6 -38.2 -3.6 62.2 12.4 50 61 A M H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.869 109.3 51.5 -69.1 -35.5 -2.3 61.2 8.9 51 62 A H H X S+ 0 0 70 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.940 110.5 49.0 -62.5 -46.4 -2.6 64.9 7.8 52 63 A Q H X S+ 0 0 67 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.903 109.5 52.5 -59.7 -41.0 -0.6 65.9 10.9 53 64 A A H X>S+ 0 0 2 -4,-2.2 5,-2.2 2,-0.2 4,-1.1 0.912 110.1 47.4 -62.5 -43.6 2.0 63.2 10.1 54 65 A A H <5S+ 0 0 4 -4,-2.3 3,-0.2 3,-0.2 -2,-0.2 0.920 114.5 47.7 -62.2 -40.3 2.4 64.5 6.5 55 66 A D H <5S+ 0 0 117 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.920 119.6 37.4 -65.4 -45.8 2.7 68.1 7.9 56 67 A E H <5S- 0 0 101 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.465 108.2-120.5 -87.6 -5.1 5.3 67.1 10.6 57 68 A K T <5 + 0 0 121 -4,-1.1 -3,-0.2 -3,-0.2 -4,-0.1 0.926 55.8 159.7 62.5 49.1 7.1 64.5 8.4 58 69 A T < - 0 0 6 -5,-2.2 -1,-0.2 -6,-0.1 -54,-0.2 -0.901 41.7-123.9-106.2 121.2 6.4 61.7 10.8 59 70 A P - 0 0 9 0, 0.0 -54,-2.4 0, 0.0 2,-0.4 -0.322 31.9-143.5 -57.7 149.1 6.6 58.0 9.7 60 71 A V E -bc 5 88A 0 27,-2.7 29,-3.1 -56,-0.2 2,-0.5 -0.928 20.0-166.5-122.4 136.8 3.3 56.2 10.4 61 72 A V E -bc 6 89A 0 -56,-2.5 -54,-3.0 -2,-0.4 2,-0.4 -0.998 23.2-168.5-116.4 122.7 2.5 52.6 11.4 62 73 A M E -bc 7 90A 0 27,-3.5 29,-2.4 -2,-0.5 -54,-0.2 -0.952 23.2-177.9-121.3 128.9 -1.2 51.9 10.9 63 74 A N E -b 8 0A 3 -56,-2.7 -54,-2.4 -2,-0.4 3,-0.1 -0.951 9.8-166.8-115.2 105.3 -3.4 49.1 12.1 64 75 A P > + 0 0 2 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 0.729 23.9 173.4 -67.8 -17.9 -6.9 49.8 10.6 65 76 A A T 3 + 0 0 30 26,-0.4 -54,-0.2 1,-0.3 -53,-0.1 -0.204 67.6 3.9 52.9-125.0 -8.3 47.1 13.0 66 77 A A T 3 S+ 0 0 44 -56,-2.7 2,-1.0 -3,-0.1 -1,-0.3 0.465 103.7 104.1 -75.4 -2.8 -12.1 47.0 12.8 67 78 A F < + 0 0 25 -3,-2.6 -58,-0.1 1,-0.2 3,-0.1 -0.751 45.4 172.8 -74.9 106.8 -12.2 49.7 10.0 68 79 A T + 0 0 122 -2,-1.0 2,-0.3 1,-0.1 -1,-0.2 0.743 60.4 35.8 -91.1 -29.7 -12.9 47.3 7.1 69 80 A H S S- 0 0 146 -3,-0.1 2,-0.3 32,-0.0 -1,-0.1 -0.937 76.2-136.4-127.5 156.3 -13.5 49.9 4.4 70 81 A Y - 0 0 31 -2,-0.3 2,-0.1 30,-0.2 30,-0.1 -0.825 8.6-128.6-114.9 146.0 -11.8 53.1 3.8 71 82 A S > - 0 0 39 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.440 29.0-115.8 -80.0 158.4 -13.0 56.6 2.8 72 83 A Y H > S+ 0 0 181 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.906 118.5 59.8 -60.0 -38.3 -11.5 58.5 -0.1 73 84 A A H > S+ 0 0 51 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.895 106.3 46.2 -57.7 -40.2 -10.3 61.0 2.6 74 85 A L H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.932 113.0 48.8 -66.6 -46.7 -8.3 58.2 4.3 75 86 A A H X S+ 0 0 8 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.932 112.7 48.7 -58.5 -44.3 -6.8 57.0 1.0 76 87 A D H X S+ 0 0 69 -4,-3.2 4,-2.3 2,-0.2 -1,-0.2 0.912 109.6 51.3 -61.4 -44.3 -5.9 60.5 0.1 77 88 A A H X S+ 0 0 0 -4,-2.1 4,-1.7 -5,-0.3 -1,-0.2 0.904 110.4 50.2 -62.0 -40.2 -4.2 61.2 3.4 78 89 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.919 108.8 51.2 -64.0 -45.2 -2.2 57.9 3.0 79 90 A H H X S+ 0 0 80 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.903 107.4 54.2 -59.3 -39.8 -1.1 59.0 -0.5 80 91 A M H X S+ 0 0 67 -4,-2.3 4,-0.8 2,-0.2 -1,-0.2 0.902 108.7 48.8 -62.9 -39.3 0.0 62.3 0.9 81 92 A V H ><>S+ 0 0 0 -4,-1.7 5,-1.6 2,-0.2 3,-1.0 0.965 116.0 41.0 -63.3 -53.9 2.2 60.5 3.5 82 93 A I H ><5S+ 0 0 40 -4,-2.5 3,-1.9 1,-0.3 -2,-0.2 0.853 108.1 61.2 -67.9 -30.3 3.9 58.1 1.1 83 94 A D H 3<5S+ 0 0 113 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.728 99.9 56.5 -67.2 -22.3 4.3 60.9 -1.6 84 95 A E T <<5S- 0 0 77 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.256 123.5-109.1 -85.2 10.6 6.5 62.8 1.0 85 96 A N T < 5S+ 0 0 154 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.843 75.6 140.2 58.9 34.5 8.7 59.6 1.1 86 97 A L < - 0 0 19 -5,-1.6 -1,-0.3 -6,-0.1 -2,-0.1 -0.898 56.5-113.6-101.6 133.1 7.4 58.9 4.6 87 98 A P - 0 0 13 0, 0.0 -27,-2.7 0, 0.0 2,-0.4 -0.461 24.0-168.9 -69.3 140.2 6.7 55.2 5.4 88 99 A L E -c 60 0A 0 -29,-0.2 17,-2.5 15,-0.1 18,-0.8 -0.917 15.7-168.1-123.4 96.2 3.2 54.2 6.0 89 100 A M E -cd 61 106A 3 -29,-3.1 -27,-3.5 -2,-0.4 2,-0.5 -0.754 8.0-148.7 -91.7 136.1 3.5 50.7 7.4 90 101 A E E -cd 62 107A 22 16,-2.8 18,-2.6 -2,-0.4 2,-0.4 -0.890 14.0-172.4-108.4 131.1 0.4 48.6 7.7 91 102 A V E - d 0 108A 0 -29,-2.4 2,-0.4 -2,-0.5 -26,-0.4 -0.980 7.4-171.3-124.2 132.0 0.1 46.0 10.5 92 103 A H E - d 0 109A 50 16,-2.4 18,-1.0 -2,-0.4 19,-0.6 -0.989 19.6-145.8-119.8 130.8 -2.6 43.4 11.0 93 104 A I S S+ 0 0 44 -2,-0.4 19,-2.2 16,-0.2 2,-0.2 0.921 86.9 24.3 -58.6 -45.4 -2.8 41.4 14.2 94 105 A S S S- 0 0 84 17,-0.1 16,-0.6 16,-0.1 17,-0.2 -0.612 95.9 -91.9-113.8 171.6 -4.0 38.3 12.3 95 106 A N 0 0 62 14,-0.2 -1,-0.1 -2,-0.2 -2,-0.1 -0.591 360.0 360.0 -84.6 151.3 -3.8 37.1 8.7 96 107 A P 0 0 162 0, 0.0 -1,-0.2 0, 0.0 13,-0.0 0.807 360.0 360.0 -79.7 360.0 -6.5 38.0 6.2 97 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 98 117 A S 0 0 108 0, 0.0 128,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 161.3 -8.2 47.1 -3.0 99 118 A V + 0 0 133 1,-0.2 2,-0.8 127,-0.1 127,-0.1 0.976 360.0 45.6 -68.4 -55.7 -9.0 50.2 -5.2 100 119 A I S S+ 0 0 80 -30,-0.1 -30,-0.2 2,-0.0 -1,-0.2 -0.803 91.3 136.6 -84.0 113.8 -9.6 52.5 -2.2 101 120 A S - 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