==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 29-AUG-12 4GUF . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR S.H.LIGHT,G.MINASOV,M.-E.DUBAN,L.SHUVALOVA,K.KWON,A.LAVIE, . 507 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20727.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 371 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 74 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 1.0 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 . 3 0.6 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 . 39 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 171 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.8 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 0 0 0 0 0 0 1 3 4 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 6 2 2 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 2 2 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 2 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 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 -8 A E 0 0 205 0, 0.0 2,-0.2 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0 150.5 0.8 -7.8 19.7 2 -7 A N + 0 0 9 115,-0.2 2,-0.3 141,-0.1 143,-0.1 -0.455 360.0 138.4 -72.2 133.2 0.1 -4.9 17.2 3 -6 A L - 0 0 89 -2,-0.2 13,-0.9 2,-0.0 2,-0.3 -0.918 21.5-173.7-167.5 142.4 2.9 -3.5 15.2 4 -5 A Y E -A 15 0A 30 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.983 8.2-154.3-141.9 158.0 3.3 -2.3 11.7 5 -4 A F E -A 14 0A 131 9,-2.3 9,-2.4 -2,-0.3 2,-0.3 -0.821 8.9-170.6-122.6 162.9 6.0 -1.1 9.4 6 -3 A Q E -A 13 0A 104 -2,-0.3 2,-0.4 7,-0.2 7,-0.2 -0.979 3.3-166.7-157.5 146.3 5.9 1.1 6.3 7 -2 A S E > -A 12 0A 52 5,-2.3 5,-1.9 -2,-0.3 4,-0.4 -0.994 18.6-159.1-137.7 134.3 8.3 2.1 3.6 8 -1 A N T 5S+ 0 0 119 -2,-0.4 199,-0.1 3,-0.2 -1,-0.1 0.378 86.7 73.2 -88.6 4.4 8.3 4.8 1.0 9 0 A A T 5S+ 0 0 75 1,-0.1 -1,-0.1 3,-0.1 198,-0.0 0.968 119.9 10.5 -80.0 -64.4 10.9 2.9 -1.2 10 1 A M T 5S- 0 0 151 196,-0.0 -2,-0.2 2,-0.0 -1,-0.1 0.418 108.5-118.3 -94.7 4.4 8.7 0.2 -2.5 11 2 A K T 5 + 0 0 50 -4,-0.4 2,-0.3 195,-0.2 -3,-0.2 0.985 61.1 149.3 60.5 62.8 5.5 1.9 -1.1 12 3 A T E < -A 7 0A 14 -5,-1.9 -5,-2.3 194,-0.2 2,-0.4 -0.864 42.2-156.2-128.7 158.6 4.5 -0.8 1.3 13 4 A V E -AB 6 20A 0 7,-2.2 7,-2.9 -2,-0.3 2,-0.6 -0.991 15.4-156.4-131.5 125.8 2.8 -1.3 4.6 14 5 A T E +AB 5 19A 29 -9,-2.4 -9,-2.3 -2,-0.4 2,-0.4 -0.922 17.2 171.1-110.3 119.8 3.5 -4.4 6.6 15 6 A V E > S-AB 4 18A 2 3,-2.2 3,-2.1 -2,-0.6 -11,-0.2 -0.992 71.0 -16.0-131.9 123.8 0.9 -5.6 9.1 16 7 A R T 3 S- 0 0 70 -13,-0.9 -1,-0.1 -2,-0.4 3,-0.1 0.920 129.3 -51.3 45.7 52.7 1.1 -8.9 10.9 17 8 A D T 3 S+ 0 0 157 1,-0.2 2,-0.6 67,-0.1 -1,-0.3 0.316 111.2 123.3 72.6 -7.6 3.7 -10.2 8.3 18 9 A L E < -B 15 0A 27 -3,-2.1 -3,-2.2 34,-0.1 2,-1.0 -0.789 53.4-148.9 -89.5 122.6 1.5 -9.2 5.3 19 10 A V E > -B 14 0A 32 -2,-0.6 3,-1.2 -5,-0.2 2,-0.5 -0.764 11.6-161.9 -96.1 98.3 3.3 -6.8 3.0 20 11 A V E 3 S+B 13 0A 0 -7,-2.9 -7,-2.2 -2,-1.0 3,-0.1 -0.672 76.9 31.3 -80.5 125.5 0.7 -4.7 1.4 21 12 A G T 3 S+ 0 0 31 -2,-0.5 2,-0.4 210,-0.4 -1,-0.2 0.357 99.2 97.6 107.1 -2.3 2.0 -3.0 -1.8 22 13 A E S < S- 0 0 118 -3,-1.2 -1,-0.4 2,-0.2 -3,-0.1 -0.917 86.1 -22.4-117.2 142.9 4.4 -5.8 -2.8 23 14 A G S S+ 0 0 42 -2,-0.4 3,-0.1 -3,-0.1 -2,-0.1 -0.169 114.8 4.8 61.6-148.4 3.6 -8.5 -5.3 24 15 A A S S- 0 0 25 1,-0.1 -2,-0.2 -4,-0.0 -3,-0.2 -0.379 91.8 -89.1 -71.2 147.5 0.1 -9.5 -6.2 25 16 A P - 0 0 6 0, 0.0 207,-0.3 0, 0.0 2,-0.2 -0.154 45.2-114.4 -54.9 147.4 -2.8 -7.5 -4.7 26 17 A K E -c 232 0B 24 205,-2.3 207,-2.8 -3,-0.1 2,-0.5 -0.570 21.2-126.3 -87.8 149.5 -4.1 -8.6 -1.3 27 18 A I E -c 233 0B 0 -2,-0.2 25,-2.6 205,-0.2 26,-2.2 -0.861 20.4-165.4-103.1 125.9 -7.6 -10.0 -0.8 28 19 A I E -cd 234 53B 1 205,-2.6 207,-2.1 -2,-0.5 2,-0.4 -0.907 2.7-168.5-108.2 132.4 -9.9 -8.5 1.8 29 20 A V E - d 0 54B 1 24,-2.2 26,-3.4 -2,-0.4 2,-0.4 -0.927 14.8-133.9-120.5 148.9 -13.1 -10.2 3.0 30 21 A S E - d 0 55B 23 205,-0.4 2,-0.5 -2,-0.4 26,-0.2 -0.889 2.8-148.5-112.0 136.1 -15.7 -8.7 5.1 31 22 A L E + d 0 56B 0 24,-3.1 26,-2.6 -2,-0.4 29,-0.2 -0.861 19.2 174.2 -95.6 123.1 -17.6 -9.9 8.1 32 23 A M + 0 0 76 -2,-0.5 -1,-0.1 24,-0.1 7,-0.1 0.129 18.4 150.1-122.4 23.9 -21.1 -8.6 8.3 33 24 A G - 0 0 2 5,-0.1 27,-0.1 1,-0.1 29,-0.1 -0.194 37.3-153.8 -61.0 140.7 -22.8 -10.3 11.2 34 25 A K S S+ 0 0 136 27,-0.2 28,-2.3 28,-0.1 29,-0.5 0.822 78.6 29.1 -82.0 -34.4 -25.5 -8.7 13.2 35 26 A T S > S- 0 0 59 26,-0.2 4,-2.7 27,-0.1 5,-0.2 -0.771 88.4-103.8-122.4 166.9 -24.9 -10.5 16.5 36 27 A I H > S+ 0 0 50 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.856 122.2 54.6 -61.0 -33.7 -21.9 -12.1 18.1 37 28 A T H > S+ 0 0 88 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.893 110.7 45.9 -69.1 -35.8 -23.2 -15.6 17.1 38 29 A D H > S+ 0 0 65 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.929 112.6 50.5 -66.5 -46.1 -23.3 -14.4 13.5 39 30 A V H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.916 113.1 45.7 -58.0 -43.8 -19.9 -12.9 13.7 40 31 A K H X S+ 0 0 100 -4,-2.4 4,-2.6 -5,-0.2 5,-0.2 0.931 112.7 49.1 -68.5 -42.1 -18.4 -16.1 15.2 41 32 A S H X S+ 0 0 72 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.890 113.9 47.1 -64.8 -38.2 -20.1 -18.4 12.6 42 33 A E H X S+ 0 0 46 -4,-2.5 4,-2.1 2,-0.2 5,-0.2 0.946 111.8 49.1 -68.8 -44.9 -18.9 -16.2 9.8 43 34 A A H X S+ 0 0 0 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.921 112.6 48.6 -62.1 -42.4 -15.3 -15.9 11.1 44 35 A L H < S+ 0 0 104 -4,-2.6 4,-0.5 1,-0.2 -1,-0.2 0.908 111.5 49.8 -62.9 -41.5 -15.2 -19.7 11.6 45 36 A A H < S+ 0 0 68 -4,-2.1 3,-0.3 1,-0.2 -1,-0.2 0.832 114.2 45.3 -65.4 -32.6 -16.6 -20.2 8.0 46 37 A Y H >< S+ 0 0 45 -4,-2.1 3,-1.8 1,-0.2 -1,-0.2 0.678 87.8 91.4 -83.4 -18.4 -13.9 -17.8 6.6 47 38 A R T 3< S+ 0 0 99 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.842 92.9 38.4 -48.0 -44.6 -11.0 -19.4 8.6 48 39 A E T 3 S+ 0 0 162 -4,-0.5 -1,-0.3 -3,-0.3 -2,-0.1 0.495 93.5 105.5 -88.5 -4.9 -10.1 -21.9 5.8 49 40 A A S < S- 0 0 21 -3,-1.8 2,-1.4 -4,-0.1 188,-0.0 -0.446 80.0-110.5 -75.6 152.2 -10.7 -19.5 2.8 50 41 A D + 0 0 95 -2,-0.1 2,-0.3 187,-0.0 195,-0.1 -0.617 67.8 122.1 -90.2 87.3 -7.7 -18.1 1.0 51 42 A F - 0 0 2 -2,-1.4 -23,-0.2 -5,-0.2 3,-0.1 -0.854 50.3-144.5-137.0 172.4 -7.7 -14.4 1.8 52 43 A D S S+ 0 0 25 -25,-2.6 2,-0.4 1,-0.3 -24,-0.2 0.786 76.8 33.8-111.2 -36.8 -5.2 -11.9 3.4 53 44 A I E -d 28 0B 4 -26,-2.2 -24,-2.2 31,-0.1 2,-0.6 -0.979 62.9-146.9-129.6 134.6 -7.1 -9.3 5.4 54 45 A L E -de 29 86B 1 31,-2.6 33,-3.1 -2,-0.4 2,-0.5 -0.914 14.3-161.6-100.7 118.2 -10.3 -9.7 7.4 55 46 A E E -de 30 87B 4 -26,-3.4 -24,-3.1 -2,-0.6 2,-0.7 -0.867 6.1-151.7 -98.3 128.2 -12.5 -6.6 7.5 56 47 A W E -de 31 88B 0 31,-3.3 33,-2.6 -2,-0.5 2,-1.5 -0.902 6.3-150.9 -98.7 112.3 -15.1 -6.3 10.2 57 48 A R E > - e 0 89B 35 -26,-2.6 3,-1.6 -2,-0.7 33,-0.2 -0.687 18.2-179.8 -82.3 88.7 -18.0 -4.2 9.0 58 49 A V G > S+ 0 0 0 31,-1.7 3,-1.8 -2,-1.5 32,-0.2 0.722 70.6 73.0 -67.1 -24.1 -19.0 -2.9 12.4 59 50 A D G 3 S+ 0 0 1 30,-0.8 -1,-0.3 1,-0.3 31,-0.1 0.719 94.1 56.0 -65.0 -18.8 -21.9 -0.9 11.0 60 51 A H G < S+ 0 0 39 -3,-1.6 2,-0.6 -29,-0.2 -1,-0.3 0.534 86.2 101.8 -83.7 -6.4 -23.7 -4.2 10.5 61 52 A F X - 0 0 3 -3,-1.8 3,-1.4 -4,-0.2 -27,-0.2 -0.668 63.9-152.1 -88.4 120.7 -23.3 -5.0 14.2 62 53 A A T 3 S+ 0 0 62 -28,-2.3 3,-0.4 -2,-0.6 -1,-0.1 0.831 92.0 50.3 -62.2 -32.6 -26.5 -4.4 16.2 63 54 A N T > + 0 0 82 -29,-0.5 3,-2.0 1,-0.2 7,-0.3 -0.012 68.4 127.3 -98.5 32.8 -24.8 -3.7 19.5 64 55 A V T < S+ 0 0 6 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.769 70.3 56.1 -61.5 -26.4 -22.3 -1.1 18.1 65 56 A T T 3 S+ 0 0 102 -3,-0.4 2,-0.7 1,-0.1 -1,-0.3 0.449 90.1 83.7 -86.1 0.8 -23.4 1.5 20.7 66 57 A T <> - 0 0 56 -3,-2.0 4,-2.0 1,-0.2 3,-0.5 -0.896 67.5-160.3-104.7 106.5 -22.5 -1.0 23.6 67 58 A A H > S+ 0 0 67 -2,-0.7 4,-2.2 1,-0.3 5,-0.2 0.880 89.9 51.2 -54.8 -43.8 -18.8 -0.6 24.1 68 59 A E H > S+ 0 0 141 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.860 108.0 53.4 -64.0 -36.1 -18.4 -3.9 25.9 69 60 A S H > S+ 0 0 20 -3,-0.5 4,-2.2 -6,-0.2 -1,-0.2 0.892 108.6 48.9 -67.3 -39.1 -20.2 -5.7 23.1 70 61 A V H X S+ 0 0 13 -4,-2.0 4,-2.6 -7,-0.3 -2,-0.2 0.937 112.7 47.1 -64.3 -45.9 -17.9 -4.3 20.5 71 62 A L H X S+ 0 0 90 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.861 112.4 51.2 -64.7 -36.3 -14.8 -5.3 22.5 72 63 A E H X S+ 0 0 117 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.903 111.5 46.6 -66.2 -43.5 -16.3 -8.8 23.0 73 64 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.898 110.3 51.9 -67.4 -41.5 -17.0 -9.3 19.3 74 65 A A H X S+ 0 0 4 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.913 111.5 49.0 -60.6 -40.6 -13.5 -8.0 18.3 75 66 A G H X S+ 0 0 16 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.892 108.5 53.0 -65.5 -39.8 -12.0 -10.5 20.8 76 67 A A H X S+ 0 0 6 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.909 112.1 44.8 -63.3 -42.2 -14.2 -13.3 19.4 77 68 A I H >X S+ 0 0 1 -4,-2.3 4,-3.0 1,-0.2 3,-0.7 0.949 111.4 52.4 -65.1 -48.8 -13.0 -12.6 15.9 78 69 A R H 3< S+ 0 0 33 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.794 107.3 54.5 -56.0 -34.7 -9.4 -12.3 17.0 79 70 A E H 3< S+ 0 0 151 -4,-1.8 -1,-0.2 -5,-0.2 3,-0.2 0.828 115.4 37.5 -69.2 -34.4 -9.7 -15.7 18.7 80 71 A I H << S+ 0 0 22 -4,-1.2 2,-0.8 -3,-0.7 -2,-0.2 0.896 123.6 38.4 -86.6 -46.7 -10.9 -17.5 15.6 81 72 A I < + 0 0 3 -4,-3.0 -1,-0.3 1,-0.1 3,-0.3 -0.866 68.9 155.0-109.7 94.0 -8.8 -15.7 12.9 82 73 A T + 0 0 83 -2,-0.8 -1,-0.1 -3,-0.2 -4,-0.1 0.646 62.7 54.1 -94.7 -18.7 -5.4 -15.3 14.7 83 74 A D S S+ 0 0 112 2,-0.1 -1,-0.2 -66,-0.0 -5,-0.0 0.052 94.7 70.2-110.7 21.4 -3.0 -15.1 11.7 84 75 A K S S- 0 0 29 -3,-0.3 -31,-0.1 -6,-0.1 -68,-0.1 -0.997 85.8 -97.1-141.9 144.0 -4.4 -12.3 9.6 85 76 A P - 0 0 3 0, 0.0 -31,-2.6 0, 0.0 2,-0.5 -0.316 35.4-141.7 -59.2 141.2 -4.7 -8.6 9.9 86 77 A L E -e 54 0B 0 -33,-0.2 35,-2.0 -31,-0.1 34,-1.6 -0.937 10.5-160.3-110.8 122.0 -8.0 -7.4 11.3 87 78 A L E -ef 55 121B 2 -33,-3.1 -31,-3.3 -2,-0.5 2,-0.7 -0.920 7.0-150.2-105.1 120.4 -9.4 -4.2 9.8 88 79 A F E +ef 56 122B 1 33,-2.6 35,-2.0 -2,-0.5 2,-0.5 -0.841 22.8 175.6 -93.0 114.5 -12.1 -2.4 11.9 89 80 A T E -e 57 0B 0 -33,-2.6 -31,-1.7 -2,-0.7 2,-0.8 -0.939 21.5-177.1-128.9 111.9 -14.5 -0.5 9.6 90 81 A F - 0 0 0 -2,-0.5 2,-0.6 33,-0.4 -33,-0.1 -0.926 23.0-151.5 -97.1 107.4 -17.6 1.3 10.6 91 82 A R - 0 0 6 -2,-0.8 8,-0.5 5,-0.1 7,-0.1 -0.728 21.0-130.3 -78.9 118.4 -19.0 2.5 7.3 92 83 A S > - 0 0 24 -2,-0.6 5,-3.4 5,-0.1 3,-0.3 -0.234 14.4-112.2 -72.1 163.0 -20.9 5.7 8.1 93 84 A A T > 5S+ 0 0 50 1,-0.2 3,-1.9 3,-0.2 7,-0.1 0.909 118.8 54.5 -60.4 -42.6 -24.5 6.4 7.0 94 85 A K T 3 5S+ 0 0 181 1,-0.3 -1,-0.2 2,-0.1 6,-0.0 0.831 109.0 49.8 -59.4 -34.5 -23.4 9.1 4.7 95 86 A A T 3 5S- 0 0 15 -3,-0.3 -1,-0.3 58,-0.1 -2,-0.2 0.161 134.6 -86.5 -89.7 13.3 -21.0 6.6 3.1 96 87 A G T < 5S+ 0 0 45 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.567 76.8 155.8 94.4 9.8 -23.7 4.0 2.6 97 88 A G < - 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