==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 05-JAN-10 3L9C . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR X.-D.SU,Y.H.HUANG,X.LIU . 447 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21507.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 325 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 85 19.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 1 0.2 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 . 32 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 132 29.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.3 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 4 2 2 0 0 0 2 2 2 0 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 2 2 4 3 3 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 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 2 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 -23 A S 0 0 140 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-107.7 40.7 -1.9 18.8 2 -22 A S - 0 0 94 1,-0.1 96,-0.1 2,-0.1 95,-0.1 -0.302 360.0-125.1 -62.0 144.5 43.4 -4.5 18.3 3 -21 A G - 0 0 15 2,-0.3 93,-0.2 94,-0.3 94,-0.2 -0.298 28.1 -96.5 -85.6 173.1 43.2 -7.5 20.7 4 -20 A L S S+ 0 0 136 91,-2.0 92,-0.2 1,-0.2 93,-0.2 0.665 119.1 59.0 -62.3 -17.6 45.9 -8.8 23.0 5 -19 A V S S- 0 0 64 91,-2.4 -2,-0.3 90,-0.2 -1,-0.2 -0.942 95.8-128.2-118.3 108.4 46.6 -11.4 20.3 6 -18 A P 0 0 101 0, 0.0 -2,-0.1 0, 0.0 90,-0.0 0.108 360.0 360.0 -57.6 162.2 47.6 -9.6 17.0 7 -17 A R 0 0 108 -4,-0.1 56,-0.3 55,-0.0 52,-0.0 -0.339 360.0 360.0 63.1 360.0 46.1 -10.1 13.5 8 ! 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 9 0 A S 0 0 126 0, 0.0 195,-0.0 0, 0.0 189,-0.0 0.000 360.0 360.0 360.0 140.8 24.6 -5.7 -1.8 10 1 A M - 0 0 7 195,-0.1 2,-0.3 1,-0.1 195,-0.2 -0.085 360.0-144.1 -58.3 139.4 24.2 -8.7 0.5 11 2 A K E -a 205 0A 62 193,-2.3 195,-2.4 25,-0.0 2,-0.5 -0.713 17.2-122.0 -97.9 155.5 27.3 -10.3 2.1 12 3 A I E -a 206 0A 6 -2,-0.3 25,-2.7 23,-0.2 2,-0.5 -0.865 16.7-156.2-104.8 126.1 27.5 -14.0 2.7 13 4 A V E -ab 207 37A 0 193,-3.1 195,-2.7 -2,-0.5 25,-0.2 -0.880 7.6-163.0 -98.0 130.4 28.1 -15.4 6.2 14 5 A V E - b 0 38A 0 23,-3.2 25,-2.3 -2,-0.5 2,-0.2 -0.956 10.8-143.6-117.8 112.2 29.6 -18.8 6.4 15 6 A P E - b 0 39A 24 0, 0.0 2,-0.4 0, 0.0 195,-0.4 -0.513 11.0-163.7 -75.3 142.5 29.4 -20.7 9.7 16 7 A V E - b 0 40A 7 23,-2.9 25,-2.5 -2,-0.2 8,-0.0 -0.988 7.5-177.0-125.0 139.3 32.2 -22.9 10.9 17 8 A M + 0 0 67 -2,-0.4 23,-0.1 23,-0.2 25,-0.1 -0.364 7.3 174.5-135.0 53.7 31.6 -25.4 13.6 18 9 A P - 0 0 3 0, 0.0 26,-0.1 0, 0.0 3,-0.1 -0.348 20.7-155.3 -65.0 145.4 34.8 -27.2 14.6 19 10 A Q S S+ 0 0 114 1,-0.1 2,-0.3 26,-0.1 27,-0.2 0.397 73.4 8.2-102.5 2.0 34.5 -29.6 17.5 20 11 A N S > S- 0 0 55 25,-0.1 4,-2.2 1,-0.1 5,-0.1 -0.970 85.5 -90.6-167.5 174.6 38.1 -29.5 18.5 21 12 A I H > S+ 0 0 62 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.852 120.6 55.5 -67.8 -33.2 41.4 -27.7 17.8 22 13 A E H > S+ 0 0 111 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.942 109.6 46.0 -63.6 -47.5 42.4 -30.3 15.1 23 14 A E H >> S+ 0 0 79 1,-0.2 3,-0.7 2,-0.2 4,-0.6 0.898 110.0 56.0 -60.0 -40.7 39.2 -29.7 13.2 24 15 A A H >< S+ 0 0 0 -4,-2.2 3,-1.2 1,-0.3 -2,-0.2 0.934 108.1 46.4 -58.8 -45.9 39.7 -25.9 13.6 25 16 A N H 3< S+ 0 0 90 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.650 109.9 56.6 -71.4 -13.2 43.2 -26.1 12.0 26 17 A Q H << S+ 0 0 141 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.448 73.6 130.2 -96.5 -2.9 41.8 -28.3 9.2 27 18 A L << - 0 0 35 -3,-1.2 2,-0.6 -4,-0.6 -3,-0.0 -0.303 59.3-126.9 -56.2 132.3 39.1 -25.8 8.1 28 19 A D - 0 0 93 1,-0.1 3,-0.4 2,-0.0 4,-0.2 -0.733 26.6-178.1 -91.3 118.0 39.3 -25.4 4.3 29 20 A L > + 0 0 76 -2,-0.6 3,-0.5 1,-0.2 -1,-0.1 0.417 60.7 98.9 -90.3 0.6 39.6 -21.8 3.1 30 21 A T T 3 S+ 0 0 123 1,-0.2 -1,-0.2 3,-0.0 -2,-0.0 0.798 87.1 38.9 -61.1 -32.4 39.6 -22.9 -0.5 31 22 A R T 3 S+ 0 0 38 -3,-0.4 2,-0.3 2,-0.1 -1,-0.2 0.601 99.0 91.5 -95.6 -13.0 35.9 -22.1 -1.1 32 23 A I < - 0 0 18 -3,-0.5 2,-0.2 -4,-0.2 6,-0.0 -0.633 61.8-153.4 -85.1 137.9 35.7 -18.9 1.0 33 24 A D > - 0 0 53 -2,-0.3 3,-1.7 4,-0.0 -2,-0.1 -0.672 31.6-101.2-106.3 169.2 36.3 -15.5 -0.7 34 25 A S T 3 S+ 0 0 98 1,-0.3 31,-0.2 -2,-0.2 -2,-0.0 0.637 118.6 53.1 -66.0 -17.1 37.7 -12.3 0.9 35 26 A T T 3 S+ 0 0 77 29,-0.1 -1,-0.3 2,-0.1 -23,-0.2 0.521 84.7 104.6 -97.3 -7.2 34.2 -10.7 1.2 36 27 A D < - 0 0 2 -3,-1.7 29,-0.5 -25,-0.1 2,-0.4 -0.510 67.4-135.4 -72.5 141.0 32.6 -13.6 3.1 37 28 A I E -bc 13 65A 0 -25,-2.7 -23,-3.2 -2,-0.2 2,-0.5 -0.828 15.6-139.1 -94.6 136.0 32.1 -13.2 6.8 38 29 A I E -bc 14 66A 0 27,-2.9 29,-2.9 -2,-0.4 2,-0.7 -0.847 9.7-158.2 -97.7 126.2 33.0 -16.2 8.9 39 30 A E E -bc 15 67A 6 -25,-2.3 -23,-2.9 -2,-0.5 2,-0.9 -0.906 6.5-153.0-103.4 113.3 30.7 -17.1 11.8 40 31 A W E -bc 16 68A 0 27,-2.8 29,-2.5 -2,-0.7 2,-1.6 -0.743 2.6-157.1 -84.4 107.0 32.5 -19.1 14.5 41 32 A R E > + c 0 69A 35 -25,-2.5 3,-1.4 -2,-0.9 29,-0.2 -0.665 19.1 173.5 -81.2 84.9 29.8 -21.2 16.1 42 33 A A G > + 0 0 0 27,-1.6 3,-1.8 -2,-1.6 28,-0.2 0.654 63.5 80.7 -71.9 -14.3 31.7 -21.7 19.4 43 34 A D G 3 S+ 0 0 1 26,-0.9 -1,-0.3 1,-0.3 27,-0.1 0.604 74.3 76.9 -69.3 -9.9 28.8 -23.5 21.0 44 35 A Y G < S+ 0 0 76 -3,-1.4 2,-0.3 -26,-0.1 -1,-0.3 0.438 91.7 69.9 -75.4 0.4 29.9 -26.6 19.2 45 36 A L S < S- 0 0 5 -3,-1.8 2,-0.1 2,-0.0 -25,-0.1 -0.857 92.7-106.9-115.4 153.1 32.6 -26.8 21.8 46 37 A V >> - 0 0 90 -2,-0.3 3,-2.3 -27,-0.2 4,-0.6 -0.455 43.2-103.5 -70.7 153.4 32.4 -27.6 25.6 47 38 A K G >4 S+ 0 0 88 1,-0.3 3,-1.4 2,-0.2 4,-0.5 0.867 119.0 53.5 -47.0 -47.9 32.9 -24.6 27.8 48 39 A D G 34 S+ 0 0 125 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.509 106.3 53.8 -73.3 -4.2 36.4 -25.4 28.7 49 40 A D G <> S+ 0 0 64 -3,-2.3 4,-1.9 2,-0.1 -1,-0.3 0.507 84.0 84.7-103.8 -8.6 37.6 -25.8 25.1 50 41 A I H X S+ 0 0 3 -4,-1.9 4,-1.7 -3,-0.3 3,-1.0 0.788 96.4 81.6 -85.4 -28.4 40.4 -23.4 20.2 54 45 A A H 3X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.3 5,-0.3 0.825 84.2 57.4 -49.5 -43.9 40.1 -19.6 19.8 55 46 A P H 3> S+ 0 0 59 0, 0.0 4,-1.6 0, 0.0 -1,-0.3 0.901 109.0 47.1 -58.3 -38.8 43.8 -19.0 18.8 56 47 A A H <> S+ 0 0 8 -3,-1.0 4,-2.7 -4,-0.3 -2,-0.2 0.886 111.0 51.7 -67.9 -41.7 43.4 -21.4 15.9 57 48 A I H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.938 113.2 43.6 -59.4 -46.5 40.2 -19.9 14.7 58 49 A F H < S+ 0 0 26 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.774 114.9 48.3 -79.3 -22.5 41.5 -16.4 14.7 59 50 A E H >< S+ 0 0 128 -4,-1.6 3,-1.3 -5,-0.3 -1,-0.2 0.926 112.6 49.5 -74.5 -46.1 44.8 -17.4 13.0 60 51 A K H 3< S+ 0 0 40 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.912 117.8 39.1 -57.7 -44.9 42.9 -19.4 10.4 61 52 A F T >< S+ 0 0 6 -4,-2.3 3,-1.8 -5,-0.2 -1,-0.3 0.030 76.5 138.7-105.0 27.9 40.5 -16.5 9.6 62 53 A S T < S+ 0 0 54 -3,-1.3 3,-0.1 1,-0.3 -3,-0.1 -0.469 72.3 34.9 -60.4 142.1 42.9 -13.6 9.8 63 54 A G T 3 S+ 0 0 77 1,-0.3 2,-0.3 -56,-0.3 -1,-0.3 0.439 105.6 91.1 84.6 -2.7 41.9 -11.3 6.8 64 55 A H S < S- 0 0 34 -3,-1.8 -1,-0.3 -29,-0.0 2,-0.3 -0.929 83.5-112.0-116.1 150.5 38.2 -12.3 7.2 65 56 A E E -c 37 0A 61 -29,-0.5 -27,-2.9 -2,-0.3 2,-0.4 -0.628 41.1-155.0 -70.0 138.3 35.6 -10.5 9.2 66 57 A V E -c 38 0A 3 -2,-0.3 35,-2.1 -29,-0.2 34,-0.6 -0.972 16.7-156.9-126.3 134.8 34.6 -12.9 12.1 67 58 A I E -cd 39 101A 2 -29,-2.9 -27,-2.8 -2,-0.4 2,-0.7 -0.930 14.5-147.3 -99.9 127.9 31.4 -13.2 14.1 68 59 A F E -cd 40 102A 1 33,-2.5 35,-2.4 -2,-0.5 2,-0.5 -0.874 24.5-173.8 -94.8 115.5 31.8 -14.9 17.5 69 60 A T E -c 41 0A 0 -29,-2.5 -27,-1.6 -2,-0.7 -26,-0.9 -0.937 26.6-178.5-123.1 121.8 28.7 -16.9 18.3 70 61 A L - 0 0 0 -2,-0.5 2,-0.6 33,-0.3 35,-0.2 -0.866 19.5-170.9-106.6 90.7 27.6 -18.7 21.4 71 62 A R - 0 0 6 -2,-0.7 8,-0.9 5,-0.1 7,-0.8 -0.760 14.3-142.8 -86.2 121.6 24.2 -20.1 20.3 72 63 A T B > > -i 79 0B 7 -2,-0.6 5,-2.9 5,-0.2 3,-1.7 -0.378 21.7-109.9 -85.6 163.5 22.4 -21.6 23.3 73 64 A E G > 5S+ 0 0 123 6,-1.8 3,-1.1 1,-0.3 7,-0.1 0.761 115.0 67.2 -61.1 -26.1 20.2 -24.8 23.5 74 65 A K G 3 5S+ 0 0 111 5,-0.3 -1,-0.3 1,-0.3 6,-0.1 0.778 110.3 35.9 -65.3 -24.9 17.2 -22.5 24.1 75 66 A E G < 5S- 0 0 10 -3,-1.7 -1,-0.3 53,-0.1 -2,-0.2 -0.185 132.8 -77.6-125.7 42.5 17.6 -21.3 20.5 76 67 A G T < 5S+ 0 0 45 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.575 92.7 126.8 82.4 9.8 18.9 -24.3 18.6 77 68 A G < - 0 0 7 -5,-2.9 -1,-0.2 2,-0.1 -5,-0.2 -0.255 63.9-122.3 -94.2-176.2 22.4 -24.1 19.8 78 69 A N S S+ 0 0 83 -7,-0.8 2,-0.3 -3,-0.1 -6,-0.2 0.170 79.7 63.9-118.4 16.9 24.7 -26.7 21.4 79 70 A I B -i 72 0B 13 -8,-0.9 -6,-1.8 -33,-0.1 2,-0.4 -0.984 54.4-154.8-140.9 150.0 25.7 -25.1 24.7 80 71 A S + 0 0 79 -2,-0.3 2,-0.3 -8,-0.2 -33,-0.1 -0.996 23.1 174.7-120.9 134.0 24.1 -23.9 28.0 81 72 A L - 0 0 20 -2,-0.4 -2,-0.0 -34,-0.0 2,-0.0 -0.997 29.1-120.5-141.0 140.8 25.8 -21.2 30.0 82 73 A S > - 0 0 54 -2,-0.3 4,-2.7 1,-0.1 5,-0.3 -0.323 40.2-103.0 -67.4 160.6 25.1 -19.2 33.1 83 74 A N H > S+ 0 0 53 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.913 123.1 50.7 -48.4 -46.7 24.9 -15.4 32.9 84 75 A E H > S+ 0 0 132 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.905 112.7 42.8 -62.4 -45.1 28.3 -15.2 34.4 85 76 A D H > S+ 0 0 54 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.873 112.7 53.6 -72.6 -37.0 30.0 -17.7 32.2 86 77 A Y H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.957 113.5 42.7 -60.1 -50.8 28.4 -16.3 29.0 87 78 A L H X S+ 0 0 4 -4,-2.4 4,-2.7 -5,-0.3 5,-0.2 0.877 113.0 53.2 -63.5 -40.5 29.6 -12.8 29.9 88 79 A A H X S+ 0 0 40 -4,-2.2 4,-2.6 -5,-0.2 5,-0.2 0.939 110.9 45.3 -62.4 -46.3 33.1 -14.0 30.9 89 80 A I H X S+ 0 0 17 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.934 114.9 47.4 -65.0 -47.2 33.7 -15.9 27.6 90 81 A I H X S+ 0 0 1 -4,-2.1 4,-2.7 -5,-0.2 -1,-0.2 0.938 114.0 47.5 -58.5 -46.4 32.4 -13.1 25.5 91 82 A R H X S+ 0 0 92 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.888 113.4 47.0 -65.8 -40.5 34.5 -10.5 27.3 92 83 A D H X S+ 0 0 80 -4,-2.6 4,-2.8 -5,-0.2 5,-0.3 0.927 112.9 48.4 -68.1 -44.4 37.7 -12.5 27.2 93 84 A I H X>S+ 0 0 0 -4,-2.7 4,-3.0 -5,-0.2 5,-1.0 0.937 112.8 49.9 -58.6 -45.8 37.2 -13.3 23.5 94 85 A A H X5S+ 0 0 4 -4,-2.7 4,-1.1 -5,-0.2 -2,-0.2 0.927 114.9 43.1 -56.9 -47.2 36.6 -9.6 22.9 95 86 A A H <5S+ 0 0 53 -4,-2.4 -91,-2.0 -5,-0.2 -2,-0.2 0.871 121.5 39.7 -69.3 -38.0 39.7 -8.6 24.8 96 87 A L H <5S+ 0 0 46 -4,-2.8 -91,-2.4 -93,-0.2 -2,-0.2 0.908 135.8 8.4 -78.5 -44.3 41.9 -11.3 23.4 97 88 A Y H <5S- 0 0 32 -4,-3.0 -94,-0.3 -5,-0.3 -3,-0.2 0.563 79.6-141.0-121.3 -14.4 40.9 -11.4 19.7 98 89 A Q << - 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