==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 18-MAY-11 3S42 . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR S.H.LIGHT,G.MINASOV,M-E.DUBAN,A.S.HALAVATY,S.N.KRISHNA,L.SHU . 525 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21308.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 389 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 77 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 3.2 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 . 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 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 2.9 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 1 0 0 0 2 5 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 3 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 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 84 0, 0.0 14,-0.1 0, 0.0 141,-0.0 0.000 360.0 360.0 360.0 12.2 -0.5 7.9 16.4 2 -6 A L - 0 0 118 12,-0.1 13,-0.4 142,-0.1 2,-0.3 -0.172 360.0-172.9 -56.1 132.4 -3.5 5.8 15.2 3 -5 A Y - 0 0 22 11,-0.1 2,-0.3 12,-0.1 11,-0.2 -0.881 13.6-134.0-115.3 159.4 -2.9 4.2 11.8 4 -4 A F E -A 13 0A 130 9,-2.4 9,-2.3 -2,-0.3 2,-0.4 -0.773 13.1-165.4-113.1 161.1 -5.4 2.3 9.7 5 -3 A Q E -A 12 0A 84 -2,-0.3 2,-0.6 7,-0.2 7,-0.2 -0.989 3.2-167.9-145.9 127.5 -5.3 -0.9 7.9 6 -2 A S E >> -A 11 0A 38 5,-2.7 5,-1.8 -2,-0.4 4,-1.4 -0.893 4.9-177.2-123.9 105.4 -7.7 -2.1 5.3 7 -1 A N T 45S+ 0 0 71 -2,-0.6 3,-0.2 1,-0.2 -1,-0.2 0.893 86.1 52.4 -66.1 -40.0 -7.2 -5.7 4.5 8 0 A A T 45S+ 0 0 97 1,-0.2 -1,-0.2 -3,-0.1 198,-0.1 0.885 118.1 35.2 -64.3 -39.2 -10.0 -5.6 1.9 9 1 A M T 45S- 0 0 141 2,-0.1 -1,-0.2 196,-0.1 -2,-0.2 0.578 105.6-127.0 -92.7 -3.2 -8.6 -2.6 0.1 10 2 A K T <5 + 0 0 56 -4,-1.4 2,-0.3 195,-0.4 196,-0.2 0.876 63.4 132.9 57.5 46.2 -5.0 -3.6 0.7 11 3 A T E < -A 6 0A 17 -5,-1.8 -5,-2.7 194,-0.2 2,-0.4 -0.851 46.8-160.3-125.5 157.2 -4.0 -0.3 2.2 12 4 A V E -AB 5 19A 0 7,-2.2 7,-2.6 -2,-0.3 2,-0.6 -0.989 16.3-158.6-130.9 121.9 -2.2 1.1 5.2 13 5 A T E +AB 4 18A 23 -9,-2.3 -9,-2.4 -2,-0.4 2,-0.4 -0.926 16.8 169.8-110.9 116.7 -3.0 4.7 6.1 14 6 A V E > S- B 0 17A 3 3,-2.1 3,-1.8 -2,-0.6 -11,-0.1 -0.991 73.2 -11.1-126.6 119.6 -0.4 6.5 8.2 15 7 A R T 3 S- 0 0 65 -2,-0.4 -1,-0.1 -13,-0.4 3,-0.1 0.871 129.2 -55.8 57.0 40.1 -0.7 10.4 8.8 16 8 A D T 3 S+ 0 0 156 1,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.309 109.6 128.5 72.3 1.6 -3.4 10.6 6.1 17 9 A L E < -B 14 0A 28 -3,-1.8 -3,-2.1 34,-0.1 2,-1.1 -0.717 51.7-148.0 -91.2 123.0 -1.1 9.0 3.6 18 10 A V E > -B 13 0A 31 -2,-0.6 3,-1.2 -5,-0.2 2,-0.4 -0.745 10.6-162.2 -98.0 94.5 -2.8 6.0 2.0 19 11 A V E 3 S+B 12 0A 1 -7,-2.6 -7,-2.2 -2,-1.1 212,-0.1 -0.645 78.1 32.1 -76.7 123.8 -0.1 3.5 1.1 20 12 A G T 3 S+ 0 0 37 210,-0.4 2,-0.4 -2,-0.4 -1,-0.2 0.424 100.1 94.6 108.3 -0.5 -1.4 1.0 -1.4 21 13 A E S < S- 0 0 118 -3,-1.2 -1,-0.4 2,-0.2 -3,-0.1 -0.942 87.2 -22.3-118.1 137.6 -3.8 3.4 -3.3 22 14 A G S S+ 0 0 43 -2,-0.4 3,-0.1 -3,-0.1 -2,-0.1 -0.241 113.7 4.6 69.1-149.6 -2.9 5.4 -6.4 23 15 A A S S- 0 0 28 1,-0.1 -2,-0.2 -4,-0.0 -3,-0.2 -0.430 92.0 -88.7 -73.8 147.8 0.6 6.1 -7.4 24 16 A P - 0 0 6 0, 0.0 2,-0.3 0, 0.0 207,-0.3 -0.162 44.7-115.3 -55.2 147.3 3.4 4.6 -5.4 25 17 A K E -c 231 0B 25 205,-2.1 207,-2.5 -3,-0.1 2,-0.5 -0.636 22.6-122.8 -87.5 142.4 4.6 6.7 -2.4 26 18 A I E -c 232 0B 0 -2,-0.3 25,-2.7 205,-0.2 26,-2.3 -0.791 23.1-167.2 -90.5 122.4 8.2 8.1 -2.2 27 19 A I E -cd 233 52B 0 205,-2.6 207,-2.3 -2,-0.5 2,-0.3 -0.864 3.8-169.7-106.4 134.4 10.4 7.2 0.7 28 20 A V E -cd 234 53B 0 24,-1.9 26,-3.1 -2,-0.4 2,-0.5 -0.967 17.1-131.4-119.6 150.1 13.6 9.1 1.4 29 21 A S E - d 0 54B 5 205,-0.5 2,-0.5 -2,-0.3 207,-0.2 -0.886 14.0-156.3-107.2 123.8 16.4 8.2 3.9 30 22 A L E - d 0 55B 0 24,-3.5 26,-2.5 -2,-0.5 2,-0.4 -0.837 13.2-173.5-100.3 130.3 17.7 10.7 6.3 31 23 A M + 0 0 41 -2,-0.5 2,-0.3 24,-0.2 26,-0.1 -0.987 13.9 152.8-129.1 130.7 21.2 10.1 7.6 32 24 A G - 0 0 5 -2,-0.4 6,-0.1 24,-0.4 29,-0.1 -0.972 32.5-151.6-154.9 136.1 23.0 12.0 10.3 33 25 A K S S+ 0 0 139 -2,-0.3 28,-2.5 27,-0.2 29,-0.6 0.886 82.4 29.2 -73.6 -43.5 25.8 11.1 12.7 34 26 A T 0 0 74 26,-0.2 4,-2.4 27,-0.1 5,-0.2 -0.671 360.0 360.0-114.9 166.7 24.9 13.5 15.5 35 27 A I 0 0 46 -2,-0.2 4,-2.2 2,-0.2 5,-0.1 0.934 360.0 360.0 -54.8 360.0 21.8 15.3 16.8 36 ! 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 37 29 A D > 0 0 80 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -44.4 23.5 16.7 11.8 38 30 A V H > + 0 0 0 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.923 360.0 49.6 -58.3 -41.3 20.0 15.1 11.9 39 31 A K H > S+ 0 0 87 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.933 110.9 48.7 -61.7 -48.7 18.5 18.6 12.4 40 32 A S H > S+ 0 0 76 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.934 113.6 45.8 -56.6 -47.3 20.5 20.0 9.5 41 33 A E H X S+ 0 0 43 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.898 110.7 54.4 -67.1 -36.4 19.4 17.1 7.2 42 34 A A H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.916 107.4 50.0 -63.8 -40.9 15.8 17.5 8.4 43 35 A L H < S+ 0 0 83 -4,-2.5 4,-0.5 1,-0.2 -1,-0.2 0.905 113.1 46.5 -63.5 -38.9 15.8 21.2 7.5 44 36 A A H >< S+ 0 0 37 -4,-1.9 3,-1.1 1,-0.2 -2,-0.2 0.897 112.4 49.9 -67.6 -45.8 17.2 20.3 4.0 45 37 A Y H >< S+ 0 0 9 -4,-2.8 3,-2.1 1,-0.2 -2,-0.2 0.812 94.0 72.7 -65.0 -24.7 14.7 17.5 3.5 46 38 A R T 3< S+ 0 0 128 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.794 96.1 54.3 -60.2 -23.9 11.8 19.7 4.5 47 39 A E T < S+ 0 0 155 -3,-1.1 -1,-0.3 -4,-0.5 2,-0.3 0.550 96.1 87.4 -87.4 -5.7 12.3 21.4 1.1 48 40 A A S < S- 0 0 23 -3,-2.1 2,-0.7 -4,-0.2 188,-0.1 -0.645 79.9-116.5 -99.4 158.3 12.1 18.1 -0.9 49 41 A D + 0 0 80 -2,-0.3 2,-0.3 187,-0.1 202,-0.1 -0.722 59.2 124.2 -97.9 106.7 9.1 16.3 -2.3 50 42 A F - 0 0 2 -2,-0.7 -23,-0.2 1,-0.1 3,-0.1 -0.956 50.3-141.6-150.6 171.9 8.6 13.0 -0.7 51 43 A D S S+ 0 0 23 -25,-2.7 2,-0.4 1,-0.3 -24,-0.2 0.779 82.9 30.7-110.8 -38.2 5.9 11.1 1.2 52 44 A I E -d 27 0B 3 -26,-2.3 -24,-1.9 31,-0.2 2,-0.6 -0.992 66.8-144.7-129.9 132.6 7.6 9.1 4.0 53 45 A L E -de 28 85B 2 31,-2.6 33,-3.0 -2,-0.4 2,-0.6 -0.900 13.3-161.5 -98.6 120.8 10.7 10.1 5.8 54 46 A E E -de 29 86B 3 -26,-3.1 -24,-3.5 -2,-0.6 2,-0.8 -0.905 7.0-150.8 -99.7 117.7 12.9 7.1 6.8 55 47 A W E -de 30 87B 0 31,-3.1 33,-2.3 -2,-0.6 2,-1.4 -0.867 8.2-147.4 -87.2 112.6 15.4 7.8 9.5 56 48 A R E > - e 0 88B 16 -26,-2.5 3,-1.8 -2,-0.8 -24,-0.4 -0.679 18.5-178.7 -82.9 91.9 18.4 5.6 9.0 57 49 A V G > S+ 0 0 0 31,-1.7 3,-1.8 -2,-1.4 32,-0.2 0.728 72.3 73.0 -64.5 -26.6 19.4 5.1 12.6 58 50 A D G 3 S+ 0 0 0 30,-0.8 -1,-0.3 1,-0.3 31,-0.1 0.648 92.8 57.2 -67.1 -13.2 22.3 2.9 11.7 59 51 A H G < S+ 0 0 44 -3,-1.8 2,-0.4 -29,-0.2 -1,-0.3 0.493 87.8 98.2 -88.8 -7.9 24.1 6.1 10.5 60 52 A F X - 0 0 0 -3,-1.8 3,-0.7 -4,-0.2 -27,-0.2 -0.702 66.9-147.7 -82.9 134.3 23.6 7.7 14.0 61 53 A A T 3 S+ 0 0 60 -28,-2.5 2,-0.5 -2,-0.4 3,-0.3 0.897 90.7 49.2 -72.0 -34.8 26.7 7.5 16.3 62 54 A N T > + 0 0 87 -29,-0.6 3,-1.7 1,-0.2 7,-0.4 -0.194 65.5 141.0-102.8 48.4 25.0 7.2 19.6 63 55 A V T < + 0 0 8 -3,-0.7 -1,-0.2 -2,-0.5 -2,-0.1 0.756 69.5 51.9 -63.2 -27.8 22.6 4.4 18.7 64 56 A T T 3 S+ 0 0 98 -3,-0.3 2,-0.8 1,-0.1 -1,-0.3 0.357 90.1 89.7 -91.3 5.0 22.9 2.6 22.1 65 57 A T X> - 0 0 62 -3,-1.7 4,-2.2 1,-0.2 3,-0.6 -0.874 64.6-159.7-103.0 108.4 22.2 5.7 24.2 66 58 A A H 3> S+ 0 0 69 -2,-0.8 4,-2.4 1,-0.2 5,-0.2 0.882 87.1 50.9 -53.4 -45.8 18.5 5.9 24.6 67 59 A E H 3> S+ 0 0 155 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.844 109.3 51.5 -65.4 -32.3 18.3 9.6 25.4 68 60 A S H <> S+ 0 0 20 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.927 109.8 48.8 -72.3 -44.7 20.3 10.5 22.3 69 61 A V H X S+ 0 0 5 -4,-2.2 4,-2.6 -7,-0.4 -2,-0.2 0.931 112.5 48.8 -58.4 -43.4 18.1 8.5 20.0 70 62 A L H X S+ 0 0 53 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.904 110.3 50.9 -68.0 -37.1 15.0 10.0 21.5 71 63 A E H X S+ 0 0 104 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.918 110.9 48.1 -66.5 -43.8 16.4 13.5 21.2 72 64 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.926 112.4 49.2 -61.5 -46.9 17.2 13.0 17.5 73 65 A A H X S+ 0 0 1 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.915 110.2 50.4 -60.6 -43.5 13.8 11.5 16.7 74 66 A G H X S+ 0 0 22 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.850 107.1 55.1 -60.6 -36.8 12.1 14.4 18.4 75 67 A A H X S+ 0 0 4 -4,-1.9 4,-0.8 2,-0.2 -2,-0.2 0.900 109.4 46.7 -62.3 -44.1 14.2 16.8 16.4 76 68 A I H >X S+ 0 0 1 -4,-2.2 4,-3.3 1,-0.2 3,-1.0 0.955 111.4 50.7 -62.0 -45.0 13.0 15.2 13.2 77 69 A R H 3< S+ 0 0 61 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.813 108.7 53.4 -64.2 -28.3 9.4 15.2 14.3 78 70 A E H 3< S+ 0 0 139 -4,-1.7 -1,-0.3 -5,-0.2 3,-0.2 0.607 119.7 32.9 -77.2 -20.1 9.7 19.0 15.2 79 71 A I H << S+ 0 0 17 -3,-1.0 2,-0.8 -4,-0.8 -2,-0.2 0.804 122.9 42.5-102.9 -46.8 11.0 19.9 11.8 80 72 A I S < S+ 0 0 6 -4,-3.3 -1,-0.3 -5,-0.2 3,-0.2 -0.876 72.8 159.8-103.5 91.3 9.2 17.4 9.5 81 73 A T + 0 0 86 -2,-0.8 -1,-0.1 -3,-0.2 -4,-0.1 0.682 60.5 44.2 -95.4 -14.4 5.8 17.6 11.1 82 74 A D S S+ 0 0 111 2,-0.1 -1,-0.2 0, 0.0 -5,-0.0 0.233 93.4 77.8-116.4 5.8 3.4 16.3 8.5 83 75 A K S S- 0 0 54 -3,-0.2 -31,-0.2 -6,-0.1 -68,-0.1 -0.921 86.4 -97.2-115.7 148.2 4.9 13.2 7.0 84 76 A P - 0 0 3 0, 0.0 -31,-2.6 0, 0.0 2,-0.5 -0.347 35.8-140.8 -59.3 139.4 5.0 9.7 8.4 85 77 A L E -e 53 0B 5 -33,-0.2 34,-1.8 32,-0.1 35,-1.7 -0.947 12.7-162.9-108.1 120.4 8.3 9.0 10.1 86 78 A L E -ef 54 120B 1 -33,-3.0 -31,-3.1 -2,-0.5 2,-0.7 -0.920 9.3-147.3-106.2 122.7 9.7 5.5 9.6 87 79 A F E +ef 55 121B 0 33,-2.6 35,-2.2 -2,-0.5 2,-0.5 -0.843 23.7 176.6 -96.0 113.3 12.4 4.4 12.1 88 80 A T E -e 56 0B 0 -33,-2.3 -31,-1.7 -2,-0.7 2,-0.8 -0.935 24.7-175.1-128.6 111.2 15.0 2.1 10.5 89 81 A F - 0 0 3 -2,-0.5 2,-0.6 33,-0.4 35,-0.2 -0.904 23.6-162.8 -94.4 107.8 18.1 0.6 11.9 90 82 A R - 0 0 8 -2,-0.8 8,-0.8 5,-0.1 7,-0.5 -0.834 14.0-130.9 -91.6 127.0 19.5 -1.2 8.8 91 83 A S B > > -j 98 0C 25 -2,-0.6 5,-2.6 5,-0.2 3,-1.8 -0.293 17.8-113.2 -79.2 154.2 22.1 -3.8 9.7 92 84 A A G > 5S+ 0 0 49 6,-1.8 3,-1.3 1,-0.3 7,-0.1 0.864 116.2 52.0 -52.2 -43.0 25.4 -3.9 7.9 93 85 A K G 3 5S+ 0 0 201 1,-0.2 60,-0.3 2,-0.1 -1,-0.3 0.659 111.2 49.3 -76.4 -5.5 24.7 -7.3 6.2 94 86 A E G < 5S- 0 0 14 -3,-1.8 -1,-0.2 58,-0.1 -2,-0.2 0.191 137.0 -74.3-113.1 13.9 21.4 -5.9 4.9 95 87 A G T < 5S+ 0 0 31 -3,-1.3 -3,-0.2 1,-0.2 -2,-0.1 0.452 95.8 108.8 115.8 -3.7 22.8 -2.7 3.5 96 88 A G < - 0 0 12 -5,-2.6 -1,-0.2 2,-0.2 -5,-0.2 -0.164 69.1-111.9 -98.8-164.1 23.5 -0.5 6.4 97 89 A E S S+ 0 0 125 -7,-0.5 2,-0.3 -2,-0.1 -6,-0.1 0.503 84.5 36.0-108.2 -12.1 26.4 0.9 8.4 98 90 A Q B -j 91 0C 58 -8,-0.8 -6,-1.8 2,-0.0 2,-0.4 -0.923 57.7-144.9-143.6 162.9 26.3 -0.8 11.8 99 91 A A - 0 0 76 -2,-0.3 2,-0.3 -8,-0.2 -9,-0.0 -0.994 16.2-174.9-131.7 141.2 25.5 -4.1 13.5 100 92 A L - 0 0 40 -2,-0.4 2,-0.1 1,-0.0 -2,-0.0 -0.855 35.2 -96.3-129.3 160.1 23.9 -4.6 17.0 101 93 A T > - 0 0 83 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.385 43.0-106.8 -68.8 163.7 23.3 -7.6 19.0 102 94 A T H > S+ 0 0 68 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.945 122.0 50.8 -58.7 -43.2 19.7 -9.0 18.7 103 95 A G H > S+ 0 0 39 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.902 109.5 48.2 -63.0 -42.4 18.9 -7.7 22.2 104 96 A Q H > S+ 0 0 81 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.878 110.2 52.1 -64.8 -41.6 20.2 -4.2 21.5 105 97 A Y H X S+ 0 0 14 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.917 111.2 47.5 -65.6 -32.8 18.2 -4.1 18.2 106 98 A I H X S+ 0 0 53 -4,-2.4 4,-3.1 1,-0.2 -2,-0.2 0.954 111.8 50.8 -71.5 -48.5 15.0 -5.0 20.1 107 99 A D H X S+ 0 0 85 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.892 110.4 50.3 -54.2 -35.6 15.8 -2.4 22.8 108 100 A L H X S+ 0 0 13 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.960 114.5 40.4 -73.3 -47.7 16.2 0.2 20.2 109 101 A N H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.884 113.6 56.8 -67.5 -32.9 13.0 -0.5 18.3 110 102 A R H X S+ 0 0 94 -4,-3.1 4,-2.4 1,-0.2 -2,-0.2 0.916 108.2 46.0 -61.9 -48.3 11.2 -0.9 21.6 111 103 A A H X S+ 0 0 22 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.787 110.6 53.7 -64.2 -38.7 12.2 2.5 22.8 112 104 A A H X>S+ 0 0 1 -4,-1.6 4,-0.6 2,-0.2 6,-0.6 0.930 110.6 46.9 -62.8 -47.5 11.3 4.0 19.4 113 105 A V H ><5S+ 0 0 4 -4,-2.7 3,-1.1 1,-0.2 -2,-0.2 0.929 110.9 52.9 -60.0 -43.5 7.8 2.5 19.6 114 106 A D H 3<5S+ 0 0 73 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.766 98.3 65.1 -61.3 -30.9 7.4 3.7 23.2 115 107 A S H 3<5S- 0 0 36 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.710 90.6-138.7 -69.7 -23.8 8.3 7.3 22.5 116 108 A G T <<5S+ 0 0 32 -3,-1.1 -3,-0.1 -4,-0.6 -1,-0.1 0.490 75.7 108.7 75.7 4.8 5.3 8.1 20.3 117 109 A L < + 0 0 41 -5,-0.5 2,-0.4 2,-0.0 -4,-0.1 0.605 66.4 59.3 -89.5 -17.8 7.7 10.0 17.9 118 110 A V - 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