==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 21-JAN-13 4IUO . 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, . 519 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20572.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 384 74.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 79 15.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 37 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 172 33.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.3 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 0 0 0 0 0 0 2 2 4 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 1 7 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 4 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 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 -7 A N 0 0 88 0, 0.0 2,-0.2 0, 0.0 143,-0.1 0.000 360.0 360.0 360.0 154.7 19.5 -7.2 17.8 2 -6 A L - 0 0 114 141,-0.1 13,-0.4 2,-0.0 2,-0.3 -0.805 360.0-179.9-166.1 123.7 22.1 -5.4 15.7 3 -5 A Y - 0 0 32 -2,-0.2 2,-0.3 11,-0.1 11,-0.2 -0.821 18.9-133.8-121.4 163.7 21.8 -4.1 12.2 4 -4 A F E -A 13 0A 131 9,-2.5 9,-2.9 -2,-0.3 2,-0.3 -0.827 16.3-172.8-117.4 156.4 24.5 -2.3 10.1 5 -3 A Q E -A 12 0A 83 -2,-0.3 2,-0.5 7,-0.2 7,-0.2 -0.972 10.0-162.6-150.6 137.4 24.3 0.8 7.9 6 -2 A S E >> -A 11 0A 45 5,-2.1 5,-2.0 -2,-0.3 4,-1.2 -0.933 3.2-173.7-122.6 104.7 26.8 2.4 5.6 7 -1 A N T >45S+ 0 0 78 -2,-0.5 3,-0.7 1,-0.2 -1,-0.2 0.943 89.0 53.5 -60.4 -48.7 26.1 6.0 4.7 8 0 A A T 345S+ 0 0 91 1,-0.3 -1,-0.2 2,-0.1 198,-0.1 0.855 118.0 35.6 -54.7 -40.0 28.9 6.0 2.2 9 1 A M T 345S- 0 0 135 2,-0.1 -1,-0.3 196,-0.1 -2,-0.2 0.541 105.3-129.1 -92.0 -6.6 27.5 2.9 0.4 10 2 A K T <<5 + 0 0 62 -4,-1.2 2,-0.3 -3,-0.7 -3,-0.2 0.899 62.6 133.5 59.1 43.5 23.9 4.0 1.0 11 3 A T E < -A 6 0A 20 -5,-2.0 -5,-2.1 194,-0.2 2,-0.4 -0.867 45.1-161.6-124.0 158.6 23.0 0.6 2.5 12 4 A V E -AB 5 19A 2 7,-2.2 7,-2.8 -2,-0.3 2,-0.6 -0.980 14.7-157.2-137.0 121.4 21.2 -0.8 5.5 13 5 A T E +AB 4 18A 27 -9,-2.9 -9,-2.5 -2,-0.4 2,-0.5 -0.902 14.6 174.7-111.4 110.7 21.9 -4.4 6.4 14 6 A V E > S- B 0 17A 3 3,-1.9 3,-2.0 -2,-0.6 -11,-0.1 -0.967 73.5 -16.2-116.6 121.9 19.3 -6.3 8.5 15 7 A R T 3 S- 0 0 62 -2,-0.5 -1,-0.2 -13,-0.4 3,-0.1 0.902 127.8 -53.0 52.5 47.1 19.8 -10.0 9.2 16 8 A D T 3 S+ 0 0 153 1,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.297 110.8 125.6 74.9 -12.6 22.5 -10.4 6.5 17 9 A L E < -B 14 0A 27 -3,-2.0 -3,-1.9 34,-0.1 2,-1.0 -0.718 53.6-148.5 -81.8 118.4 20.0 -8.8 3.9 18 10 A V E > -B 13 0A 40 -2,-0.6 3,-0.9 -5,-0.2 2,-0.4 -0.741 11.1-162.4 -93.0 100.9 21.8 -5.8 2.3 19 11 A V E 3 S+B 12 0A 3 -7,-2.8 -7,-2.2 -2,-1.0 3,-0.1 -0.699 74.8 34.4 -84.3 130.2 19.1 -3.2 1.4 20 12 A G T 3 S+ 0 0 34 -2,-0.4 2,-0.3 210,-0.4 -1,-0.2 0.474 101.5 91.8 104.2 9.5 20.3 -0.6 -1.2 21 13 A E S < S- 0 0 109 -3,-0.9 -1,-0.3 2,-0.2 -3,-0.1 -0.987 85.1 -17.8-136.8 142.2 22.5 -3.1 -3.1 22 14 A G S S+ 0 0 37 -2,-0.3 3,-0.1 -3,-0.1 -2,-0.1 -0.278 113.1 3.3 65.9-146.7 21.9 -5.3 -6.2 23 15 A A S S- 0 0 25 1,-0.1 -2,-0.2 -3,-0.0 -3,-0.2 -0.343 92.0 -88.2 -70.0 152.0 18.3 -6.1 -7.2 24 16 A P - 0 0 6 0, 0.0 207,-0.3 0, 0.0 2,-0.3 -0.305 46.9-116.1 -57.3 146.3 15.4 -4.5 -5.2 25 17 A K E -c 231 0B 23 205,-2.2 207,-2.8 -3,-0.1 2,-0.5 -0.645 22.3-123.9 -89.0 143.0 14.3 -6.6 -2.2 26 18 A I E -c 232 0B 0 -2,-0.3 25,-2.5 205,-0.2 26,-2.2 -0.752 24.2-169.8 -91.6 126.9 10.8 -8.1 -2.0 27 19 A I E -cd 233 52B 0 205,-2.5 207,-2.3 -2,-0.5 2,-0.3 -0.922 2.1-169.1-112.1 136.1 8.6 -7.3 0.9 28 20 A V E -cd 234 53B 0 24,-1.9 26,-3.5 -2,-0.4 2,-0.5 -0.962 17.0-129.3-124.5 148.8 5.3 -9.2 1.6 29 21 A S E - d 0 54B 4 205,-0.5 2,-0.5 -2,-0.3 207,-0.3 -0.847 9.3-151.6-103.2 129.1 2.6 -8.3 4.1 30 22 A L E - d 0 55B 0 24,-3.4 26,-2.5 -2,-0.5 2,-0.5 -0.871 16.1-176.0 -97.8 126.0 1.1 -10.7 6.6 31 23 A M + 0 0 28 -2,-0.5 2,-0.4 24,-0.1 26,-0.1 -0.946 13.8 154.7-129.8 104.9 -2.4 -9.9 7.5 32 24 A G - 0 0 3 -2,-0.5 6,-0.1 24,-0.3 29,-0.1 -1.000 31.3-157.0-133.5 134.0 -4.2 -11.9 10.2 33 25 A K S S+ 0 0 141 -2,-0.4 28,-2.2 27,-0.2 29,-0.5 0.892 80.7 28.5 -76.2 -41.3 -7.0 -10.9 12.4 34 26 A T S > S- 0 0 59 26,-0.2 4,-2.2 27,-0.1 5,-0.2 -0.716 89.8-102.0-116.7 169.5 -6.4 -13.4 15.2 35 27 A I H > S+ 0 0 25 -2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.830 122.5 47.5 -60.5 -36.9 -3.3 -15.1 16.6 36 28 A T H > S+ 0 0 88 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.845 108.8 54.6 -76.0 -30.7 -4.2 -18.4 14.8 37 29 A D H > S+ 0 0 66 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.912 108.7 50.1 -62.3 -43.3 -4.8 -16.5 11.5 38 30 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.915 111.4 48.0 -59.7 -44.5 -1.3 -15.1 11.9 39 31 A K H X S+ 0 0 81 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.949 112.2 48.5 -61.9 -48.3 0.0 -18.6 12.5 40 32 A S H X S+ 0 0 73 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.917 114.0 46.6 -58.4 -44.6 -1.8 -20.0 9.5 41 33 A E H X S+ 0 0 57 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.939 110.5 52.0 -63.7 -47.4 -0.5 -17.1 7.3 42 34 A A H X S+ 0 0 0 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.893 110.2 49.9 -55.9 -42.8 3.0 -17.4 8.5 43 35 A L H < S+ 0 0 100 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.933 112.8 45.9 -61.8 -45.9 3.0 -21.1 7.7 44 36 A A H >< S+ 0 0 66 -4,-2.2 3,-0.7 1,-0.2 4,-0.4 0.856 113.0 50.6 -66.1 -35.3 1.7 -20.4 4.2 45 37 A Y H >< S+ 0 0 5 -4,-2.7 3,-1.2 1,-0.2 -1,-0.2 0.759 86.0 87.2 -73.1 -27.8 4.2 -17.6 3.7 46 38 A R T 3< S+ 0 0 140 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.745 94.4 41.8 -44.1 -33.8 7.2 -19.8 4.8 47 39 A E T < S+ 0 0 182 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.734 89.9 105.0 -90.6 -24.5 7.6 -21.1 1.2 48 40 A A S < S- 0 0 22 -3,-1.2 2,-1.5 -4,-0.4 188,-0.1 -0.231 78.1-117.0 -59.9 147.0 7.1 -17.9 -0.7 49 41 A D + 0 0 84 2,-0.0 2,-0.3 0, 0.0 -1,-0.1 -0.533 63.4 132.4 -90.6 74.3 10.2 -16.2 -2.2 50 42 A F - 0 0 1 -2,-1.5 -23,-0.2 -5,-0.2 3,-0.1 -0.750 47.7-150.3-118.6 166.7 10.3 -12.9 -0.3 51 43 A D S S+ 0 0 32 -25,-2.5 2,-0.4 1,-0.3 -24,-0.2 0.764 80.3 29.6-107.4 -34.6 13.2 -11.1 1.5 52 44 A I E -d 27 0B 4 -26,-2.2 -24,-1.9 31,-0.1 2,-0.6 -0.992 68.1-144.3-131.7 135.2 11.4 -9.1 4.2 53 45 A L E -de 28 85B 1 31,-2.7 33,-3.1 -2,-0.4 2,-0.5 -0.906 11.9-159.6-103.3 119.4 8.2 -9.9 6.0 54 46 A E E -de 29 86B 5 -26,-3.5 -24,-3.4 -2,-0.6 2,-0.8 -0.869 6.3-151.1 -96.3 124.0 5.9 -7.0 7.0 55 47 A W E -de 30 87B 0 31,-3.1 33,-2.4 -2,-0.5 2,-1.5 -0.880 8.9-148.7 -93.1 112.2 3.4 -7.7 9.7 56 48 A R E > - e 0 88B 12 -26,-2.5 3,-1.6 -2,-0.8 -24,-0.3 -0.675 18.6-179.1 -81.9 88.9 0.4 -5.4 9.1 57 49 A V G > S+ 0 0 0 31,-1.7 3,-1.8 -2,-1.5 32,-0.2 0.732 71.9 71.9 -63.8 -27.0 -0.6 -4.9 12.7 58 50 A D G 3 S+ 0 0 1 30,-0.8 -1,-0.3 1,-0.3 31,-0.1 0.693 93.7 57.2 -64.0 -19.3 -3.6 -2.7 11.8 59 51 A H G < S+ 0 0 54 -3,-1.6 2,-0.5 -29,-0.2 -1,-0.3 0.567 86.3 99.0 -82.2 -11.1 -5.2 -5.9 10.5 60 52 A F X - 0 0 1 -3,-1.8 3,-1.0 -4,-0.2 -27,-0.2 -0.682 65.2-151.8 -85.3 122.8 -4.9 -7.5 14.0 61 53 A A T 3 S+ 0 0 44 -28,-2.2 3,-0.3 -2,-0.5 2,-0.2 0.845 91.6 49.9 -63.1 -37.6 -8.0 -7.3 16.0 62 54 A N T > + 0 0 81 -29,-0.5 3,-1.5 1,-0.2 7,-0.3 -0.196 66.4 133.0 -98.8 43.4 -6.3 -7.3 19.5 63 55 A V T < S+ 0 0 5 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.1 0.776 70.3 55.2 -63.6 -28.5 -3.8 -4.5 18.7 64 56 A T T 3 S+ 0 0 100 -3,-0.3 2,-0.7 1,-0.1 -1,-0.3 0.377 88.6 86.2 -87.3 1.9 -4.6 -2.7 22.0 65 57 A T X> - 0 0 65 -3,-1.5 4,-2.0 1,-0.2 3,-0.6 -0.892 66.9-157.5-105.6 106.9 -3.8 -5.8 24.1 66 58 A A H 3> S+ 0 0 77 -2,-0.7 4,-2.0 1,-0.2 -1,-0.2 0.878 90.1 49.6 -49.7 -48.5 -0.1 -5.8 24.8 67 59 A E H 3> S+ 0 0 138 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.860 108.9 52.7 -64.9 -34.1 0.2 -9.5 25.6 68 60 A S H <> S+ 0 0 20 -3,-0.6 4,-2.2 2,-0.2 -1,-0.2 0.891 107.8 50.9 -68.1 -41.3 -1.7 -10.4 22.4 69 61 A V H X S+ 0 0 13 -4,-2.0 4,-2.4 -7,-0.3 -2,-0.2 0.923 111.4 48.8 -61.1 -42.3 0.6 -8.4 20.2 70 62 A L H X S+ 0 0 66 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.874 110.4 50.0 -65.1 -39.0 3.6 -10.1 21.8 71 63 A E H X S+ 0 0 101 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.901 111.9 48.6 -67.1 -41.1 2.2 -13.6 21.3 72 64 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.925 112.7 47.1 -64.0 -46.5 1.5 -12.8 17.6 73 65 A A H X S+ 0 0 3 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.895 113.2 49.6 -62.5 -41.4 5.0 -11.4 17.0 74 66 A G H X S+ 0 0 14 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.881 108.5 52.8 -64.4 -39.5 6.5 -14.4 18.8 75 67 A A H X S+ 0 0 5 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.911 110.7 47.1 -62.8 -43.7 4.4 -16.8 16.7 76 68 A I H X S+ 0 0 0 -4,-2.2 4,-3.3 1,-0.2 3,-0.5 0.930 111.9 50.0 -62.9 -46.0 5.6 -15.1 13.5 77 69 A R H < S+ 0 0 52 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.830 108.3 53.3 -64.5 -32.3 9.3 -15.2 14.7 78 70 A E H < S+ 0 0 150 -4,-2.0 -1,-0.2 -5,-0.2 3,-0.2 0.795 118.4 35.5 -71.9 -27.5 9.0 -18.9 15.6 79 71 A I H < S+ 0 0 23 -4,-1.2 2,-0.7 -3,-0.5 -2,-0.2 0.858 124.2 39.9 -93.7 -42.2 7.7 -19.8 12.1 80 72 A I S < S+ 0 0 11 -4,-3.3 -1,-0.3 -5,-0.2 3,-0.2 -0.850 71.4 155.7-110.5 90.2 9.7 -17.3 10.0 81 73 A T + 0 0 88 -2,-0.7 -1,-0.1 -3,-0.2 -4,-0.1 0.718 61.8 48.5 -91.7 -24.3 13.1 -17.4 11.7 82 74 A D S S+ 0 0 114 2,-0.1 -1,-0.1 0, 0.0 -5,-0.0 0.330 95.1 74.7-105.7 7.1 15.6 -16.4 9.0 83 75 A K S S- 0 0 42 -3,-0.2 -31,-0.1 -6,-0.1 -68,-0.1 -0.925 85.9 -95.0-124.8 146.4 14.1 -13.2 7.5 84 76 A P - 0 0 3 0, 0.0 -31,-2.7 0, 0.0 2,-0.5 -0.280 35.9-144.8 -55.6 138.3 13.8 -9.6 8.7 85 77 A L E -e 53 0B 5 -33,-0.2 35,-1.9 32,-0.1 34,-1.6 -0.941 10.0-161.0-108.6 124.0 10.5 -8.9 10.4 86 78 A L E -ef 54 120B 0 -33,-3.1 -31,-3.1 -2,-0.5 2,-0.7 -0.937 8.3-147.6-108.2 123.1 9.0 -5.4 9.8 87 79 A F E +ef 55 121B 2 33,-2.8 35,-2.2 -2,-0.5 2,-0.5 -0.832 24.3 175.5 -93.0 114.2 6.4 -4.2 12.3 88 80 A T E -e 56 0B 0 -33,-2.4 -31,-1.7 -2,-0.7 2,-0.9 -0.932 22.5-176.1-128.7 109.6 3.9 -1.9 10.6 89 81 A F - 0 0 1 -2,-0.5 2,-0.7 33,-0.4 -33,-0.1 -0.911 21.9-161.4 -95.3 108.1 0.7 -0.4 12.1 90 82 A R - 0 0 11 -2,-0.9 8,-0.6 5,-0.1 7,-0.6 -0.834 13.7-131.3 -93.1 117.9 -0.7 1.4 9.0 91 83 A S B > > -j 98 0C 13 -2,-0.7 5,-2.7 5,-0.2 3,-0.9 -0.289 17.1-116.4 -67.3 153.5 -3.3 4.0 10.0 92 84 A A G > 5S+ 0 0 50 6,-1.3 3,-1.8 1,-0.3 7,-0.1 0.896 114.7 56.8 -55.4 -46.8 -6.7 4.2 8.3 93 85 A K G 3 5S+ 0 0 151 1,-0.3 60,-0.3 2,-0.1 -1,-0.3 0.792 109.8 46.8 -57.8 -27.7 -6.0 7.6 6.8 94 86 A E G < 5S- 0 0 8 -3,-0.9 -1,-0.3 58,-0.1 -2,-0.2 0.103 138.7 -72.6-106.5 26.9 -2.8 6.2 5.1 95 87 A G T < 5S+ 0 0 27 -3,-1.8 -3,-0.2 1,-0.2 -2,-0.1 0.413 94.7 122.3 104.7 2.0 -4.4 3.0 3.7 96 88 A G < - 0 0 11 -5,-2.7 -1,-0.2 2,-0.1 -5,-0.2 -0.002 64.0-121.1 -88.1-169.3 -4.8 0.9 6.9 97 89 A E S S+ 0 0 122 -7,-0.6 2,-0.3 1,-0.1 -6,-0.1 0.578 85.4 28.0-113.1 -16.8 -7.7 -0.8 8.7 98 90 A Q B -j 91 0C 60 -8,-0.6 -6,-1.3 2,-0.0 2,-0.4 -0.884 64.7-137.8-138.8 171.0 -7.8 0.8 12.1 99 91 A A - 0 0 74 -2,-0.3 2,-0.3 -8,-0.2 -8,-0.1 -0.992 14.7-171.4-134.5 139.9 -6.9 4.1 13.8 100 92 A L - 0 0 37 -2,-0.4 2,-0.1 1,-0.0 -8,-0.0 -0.871 32.5-101.0-123.4 159.6 -5.1 4.7 17.1 101 93 A T > - 0 0 85 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.385 42.2-106.1 -69.7 161.0 -4.5 7.9 19.0 102 94 A T H > S+ 0 0 66 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.902 122.3 51.7 -55.1 -42.9 -1.0 9.3 18.7 103 95 A G H > S+ 0 0 52 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.899 111.1 46.0 -62.2 -45.2 -0.2 8.1 22.2 104 96 A Q H > S+ 0 0 86 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.883 113.4 49.8 -62.0 -45.4 -1.4 4.6 21.6 105 97 A Y H X S+ 0 0 11 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.910 113.6 44.6 -62.2 -46.3 0.5 4.4 18.2 106 98 A I H X S+ 0 0 24 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.926 114.5 48.6 -65.8 -44.8 3.8 5.6 19.8 107 99 A D H X S+ 0 0 110 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.888 109.3 54.9 -61.9 -38.1 3.4 3.3 22.8 108 100 A L H X S+ 0 0 17 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.927 110.5 44.1 -60.8 -48.1 2.6 0.4 20.4 109 101 A N H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.858 111.0 54.0 -67.6 -35.6 5.8 1.0 18.4 110 102 A R H X S+ 0 0 90 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.919 109.1 49.1 -64.3 -42.3 7.9 1.4 21.6 111 103 A A H X S+ 0 0 42 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.839 109.6 51.7 -64.7 -35.7 6.6 -1.9 22.9 112 104 A A H X S+ 0 0 6 -4,-1.7 4,-0.6 2,-0.2 6,-0.5 0.930 111.1 47.6 -66.0 -45.1 7.5 -3.6 19.6 113 105 A V H >< S+ 0 0 3 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.932 111.7 51.1 -57.4 -46.9 11.0 -2.2 19.8 114 106 A D H 3< S+ 0 0 88 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.791 97.4 69.0 -61.6 -34.3 11.3 -3.4 23.4 115 107 A S H 3< S- 0 0 35 -4,-1.6 -1,-0.2 -3,-0.1 -2,-0.2 0.726 88.0-144.3 -59.2 -29.3 10.2 -6.9 22.5 116 108 A G S << S+ 0 0 33 -3,-1.1 -1,-0.1 -4,-0.6 -3,-0.1 0.472 74.6 106.1 72.9 3.3 13.3 -7.8 20.6 117 109 A L + 0 0 43 -5,-0.4 2,-0.4 -116,-0.0 -4,-0.1 0.619 67.8 60.3 -89.8 -16.3 11.1 -9.8 18.2 118 110 A V - 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