==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 07-JAN-10 3LB0 . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA . AUTHOR G.MINASOV,S.H.LIGHT,L.SHUVALOVA,L.PAPAZISI,W.F.ANDERSON, . 510 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20588.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 380 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 75 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 3.3 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 . 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 . 41 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 172 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.7 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 1 3 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 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 0 107 0, 0.0 2,-0.2 0, 0.0 143,-0.1 0.000 360.0 360.0 360.0 57.0 -5.0 -8.8 -10.1 2 -6 A L - 0 0 110 141,-0.0 13,-0.3 2,-0.0 2,-0.3 -0.755 360.0-177.8-168.2 118.3 -7.5 -6.3 -8.5 3 -5 A Y - 0 0 24 -2,-0.2 2,-0.3 11,-0.1 11,-0.2 -0.746 15.8-140.8-114.2 162.7 -7.3 -3.9 -5.5 4 -4 A F E -A 13 0A 130 9,-2.3 9,-2.2 -2,-0.3 2,-0.3 -0.745 13.5-172.3-118.6 163.4 -9.9 -1.6 -4.1 5 -3 A Q E -A 12 0A 108 -2,-0.3 2,-0.5 7,-0.2 7,-0.2 -0.953 10.1-158.7-158.6 142.6 -9.9 1.9 -2.7 6 -2 A S E >> -A 11 0A 41 5,-2.1 5,-1.8 -2,-0.3 4,-1.0 -0.984 6.2-162.4-127.9 118.9 -12.3 4.1 -0.9 7 -1 A N T 45S+ 0 0 116 -2,-0.5 -1,-0.1 1,-0.2 5,-0.0 0.762 93.4 49.0 -65.9 -29.4 -11.8 7.9 -0.9 8 0 A A T 45S+ 0 0 72 1,-0.2 -1,-0.2 2,-0.1 198,-0.1 0.798 117.0 36.9 -84.6 -33.2 -14.2 8.3 2.1 9 1 A M T 45S- 0 0 126 2,-0.1 -2,-0.2 196,-0.1 -1,-0.2 0.585 104.6-131.6 -90.4 -11.2 -12.8 5.6 4.4 10 2 A K T <5 + 0 0 50 -4,-1.0 2,-0.3 195,-0.3 196,-0.2 0.925 59.3 137.1 56.1 53.5 -9.3 6.6 3.1 11 3 A T E < -A 6 0A 15 -5,-1.8 -5,-2.1 194,-0.2 2,-0.4 -0.861 46.4-159.7-127.2 158.0 -8.4 3.0 2.5 12 4 A V E -AB 5 19A 0 7,-2.2 7,-2.9 -2,-0.3 2,-0.6 -0.990 15.2-157.0-133.8 123.8 -6.7 0.9 -0.1 13 5 A T E +AB 4 18A 33 -9,-2.2 -9,-2.3 -2,-0.4 2,-0.4 -0.910 16.8 171.6-109.3 115.6 -7.4 -2.9 0.0 14 6 A V E > S- B 0 17A 3 3,-2.1 3,-1.9 -2,-0.6 -11,-0.1 -0.986 71.8 -13.8-127.1 124.8 -4.8 -5.2 -1.6 15 7 A R T 3 S- 0 0 104 -2,-0.4 -1,-0.2 -13,-0.3 3,-0.1 0.922 129.1 -53.8 45.4 52.1 -5.0 -9.0 -1.3 16 8 A D T 3 S+ 0 0 156 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.285 110.4 124.5 70.2 -7.3 -7.7 -8.6 1.5 17 9 A L E < -B 14 0A 24 -3,-1.9 -3,-2.1 34,-0.1 2,-0.9 -0.750 53.4-148.4 -86.0 121.7 -5.4 -6.3 3.6 18 10 A V E > -B 13 0A 31 -2,-0.5 3,-1.1 -5,-0.2 2,-0.5 -0.812 11.1-161.9 -94.7 102.3 -7.2 -3.0 4.4 19 11 A V E 3 S+B 12 0A 0 -7,-2.9 -7,-2.2 -2,-0.9 3,-0.1 -0.718 76.5 31.2 -87.8 125.1 -4.5 -0.3 4.5 20 12 A G T 3 S+ 0 0 33 -2,-0.5 2,-0.4 210,-0.4 -1,-0.2 0.382 98.4 97.8 109.1 -2.1 -5.9 2.7 6.3 21 13 A E S < S- 0 0 122 -3,-1.1 -1,-0.4 2,-0.2 -3,-0.1 -0.947 86.8 -24.7-117.1 140.8 -8.2 0.9 8.7 22 14 A G S S+ 0 0 43 -2,-0.4 3,-0.1 -3,-0.1 -2,-0.1 -0.224 114.4 7.8 63.3-144.9 -7.5 -0.0 12.3 23 15 A A S S- 0 0 27 1,-0.1 -2,-0.2 -4,-0.0 -3,-0.2 -0.401 92.1 -90.0 -73.3 146.3 -3.9 -0.5 13.5 24 16 A P - 0 0 7 0, 0.0 207,-0.3 0, 0.0 2,-0.2 -0.181 44.8-115.7 -53.0 146.7 -1.0 0.4 11.2 25 17 A K E -c 231 0B 26 205,-2.4 207,-2.6 -3,-0.1 2,-0.5 -0.548 21.9-122.7 -88.4 150.5 0.2 -2.4 8.9 26 18 A I E -c 232 0B 0 205,-0.2 25,-2.7 -2,-0.2 26,-2.2 -0.858 22.4-166.0-100.6 123.1 3.7 -3.8 9.1 27 19 A I E -cd 233 52B 0 205,-3.0 207,-2.3 -2,-0.5 2,-0.4 -0.882 2.8-168.3-105.6 132.6 6.0 -3.7 6.1 28 20 A V E - d 0 53B 0 24,-2.2 26,-3.5 -2,-0.4 2,-0.5 -0.968 14.1-136.0-119.5 143.4 9.1 -5.8 6.0 29 21 A S E - d 0 54B 4 205,-0.5 2,-0.5 -2,-0.4 207,-0.2 -0.887 3.3-151.4-106.5 128.7 11.9 -5.5 3.3 30 22 A L E + d 0 55B 0 24,-3.3 26,-2.5 -2,-0.5 29,-0.2 -0.811 19.1 175.7 -94.8 120.4 13.5 -8.3 1.6 31 23 A M + 0 0 11 -2,-0.5 -1,-0.1 24,-0.1 7,-0.1 0.189 15.3 148.9-120.5 23.9 17.1 -7.3 0.6 32 24 A G - 0 0 7 5,-0.1 6,-0.1 1,-0.1 27,-0.1 -0.126 37.6-147.7 -63.3 151.7 19.0 -10.3 -0.9 33 25 A K S S+ 0 0 134 27,-0.2 28,-2.5 28,-0.1 29,-0.5 0.854 76.6 30.7 -85.8 -41.6 21.7 -10.0 -3.6 34 26 A T S > S- 0 0 57 26,-0.2 4,-2.3 27,-0.1 5,-0.1 -0.714 85.9-105.4-115.1 167.9 21.3 -13.2 -5.6 35 27 A I H > S+ 0 0 39 -2,-0.2 4,-2.6 2,-0.2 5,-0.2 0.888 122.8 55.9 -58.3 -41.7 18.4 -15.4 -6.5 36 28 A T H > S+ 0 0 102 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.940 110.0 45.0 -56.8 -47.4 19.7 -17.9 -3.9 37 29 A D H > S+ 0 0 68 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.862 111.0 53.7 -63.7 -39.8 19.7 -15.2 -1.2 38 30 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.941 109.4 48.2 -63.1 -45.2 16.1 -14.1 -2.3 39 31 A K H X S+ 0 0 97 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.933 114.5 44.2 -62.5 -46.8 14.7 -17.6 -1.9 40 32 A S H X S+ 0 0 70 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.898 113.0 51.8 -68.4 -34.3 16.3 -18.2 1.5 41 33 A E H X S+ 0 0 20 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.894 106.2 54.4 -67.3 -38.6 15.2 -14.8 2.7 42 34 A A H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.924 109.0 49.3 -61.4 -41.5 11.6 -15.3 1.6 43 35 A L H X S+ 0 0 96 -4,-1.9 4,-0.6 2,-0.2 -1,-0.2 0.907 110.7 48.4 -64.6 -43.2 11.6 -18.6 3.7 44 36 A A H >< S+ 0 0 55 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.904 111.2 51.8 -62.0 -40.9 13.0 -16.8 6.8 45 37 A Y H >< S+ 0 0 8 -4,-2.5 3,-2.0 1,-0.2 -2,-0.2 0.818 96.3 68.1 -66.1 -30.2 10.3 -14.1 6.3 46 38 A R H 3< S+ 0 0 145 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.792 95.3 58.1 -58.2 -30.1 7.5 -16.7 6.1 47 39 A E T << S+ 0 0 165 -3,-0.9 -1,-0.3 -4,-0.6 2,-0.2 0.575 97.6 82.4 -77.2 -9.6 8.2 -17.4 9.8 48 40 A A S < S- 0 0 28 -3,-2.0 2,-0.9 -4,-0.2 188,-0.1 -0.575 81.2-116.9-100.2 162.2 7.6 -13.7 10.8 49 41 A D + 0 0 85 -2,-0.2 2,-0.3 187,-0.0 202,-0.1 -0.766 58.4 129.0-100.7 93.3 4.4 -11.7 11.5 50 42 A F - 0 0 2 -2,-0.9 -23,-0.2 -5,-0.1 3,-0.1 -0.848 49.1-144.3-138.0 170.4 4.0 -8.9 8.9 51 43 A D S S+ 0 0 25 -25,-2.7 2,-0.4 1,-0.3 -24,-0.2 0.752 81.2 30.7-107.3 -38.8 1.4 -7.6 6.5 52 44 A I E -d 27 0B 2 -26,-2.2 -24,-2.2 31,-0.2 2,-0.6 -0.994 64.7-145.6-128.8 138.0 3.2 -6.5 3.4 53 45 A L E -de 28 85B 0 31,-2.6 33,-3.1 -2,-0.4 2,-0.5 -0.897 13.7-163.8-103.5 116.8 6.4 -7.8 1.8 54 46 A E E -de 29 86B 3 -26,-3.5 -24,-3.3 -2,-0.6 2,-0.7 -0.889 7.9-151.2 -98.1 128.6 8.6 -5.2 0.1 55 47 A W E -de 30 87B 1 31,-3.1 33,-2.3 -2,-0.5 2,-1.5 -0.899 8.0-148.7 -97.6 113.4 11.3 -6.5 -2.2 56 48 A R E > - e 0 88B 14 -26,-2.5 3,-1.8 -2,-0.7 4,-0.2 -0.668 18.8-178.8 -81.6 90.7 14.2 -4.0 -2.2 57 49 A V G > S+ 0 0 0 31,-1.7 3,-1.6 -2,-1.5 32,-0.2 0.717 71.9 71.7 -67.8 -24.9 15.2 -4.6 -5.8 58 50 A D G 3 S+ 0 0 1 30,-0.8 -1,-0.3 1,-0.3 31,-0.1 0.714 93.5 58.2 -67.8 -15.7 18.1 -2.1 -5.6 59 51 A H G < S+ 0 0 49 -3,-1.8 2,-0.5 -29,-0.2 -1,-0.3 0.584 86.8 98.2 -82.2 -10.0 19.8 -4.8 -3.4 60 52 A F X - 0 0 2 -3,-1.6 3,-1.1 -4,-0.2 -27,-0.2 -0.643 65.4-151.4 -87.7 122.3 19.5 -7.3 -6.3 61 53 A A T 3 S+ 0 0 46 -28,-2.5 3,-0.4 -2,-0.5 -1,-0.1 0.866 91.4 50.8 -60.8 -37.4 22.7 -7.7 -8.4 62 54 A N T > + 0 0 87 -29,-0.5 3,-1.6 1,-0.2 7,-0.3 -0.097 66.6 127.7 -97.2 37.4 21.0 -8.8 -11.6 63 55 A V T < + 0 0 6 -3,-1.1 -1,-0.2 1,-0.3 -2,-0.1 0.778 69.3 60.0 -62.7 -26.3 18.5 -5.9 -11.7 64 56 A T T 3 S+ 0 0 107 -3,-0.4 2,-0.7 1,-0.1 -1,-0.3 0.521 90.0 79.6 -81.7 -4.4 19.6 -5.0 -15.3 65 57 A T X> - 0 0 59 -3,-1.6 4,-2.0 1,-0.2 3,-0.6 -0.888 68.2-158.7-106.1 105.8 18.6 -8.5 -16.6 66 58 A A H 3> S+ 0 0 77 -2,-0.7 4,-2.1 1,-0.2 5,-0.2 0.871 90.9 51.8 -49.4 -44.5 14.8 -8.6 -17.1 67 59 A E H 3> S+ 0 0 143 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.869 107.9 52.1 -62.9 -38.4 14.6 -12.4 -16.9 68 60 A S H <> S+ 0 0 15 -3,-0.6 4,-2.2 -6,-0.2 -1,-0.2 0.894 109.0 49.0 -66.2 -42.5 16.5 -12.5 -13.6 69 61 A V H X S+ 0 0 13 -4,-2.0 4,-2.5 -7,-0.3 -2,-0.2 0.923 111.9 48.9 -62.6 -44.6 14.2 -10.0 -11.9 70 62 A L H X S+ 0 0 89 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.897 110.2 51.9 -62.1 -41.4 11.1 -11.9 -13.1 71 63 A E H X S+ 0 0 94 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.937 111.4 46.6 -60.2 -47.0 12.6 -15.2 -11.8 72 64 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.897 111.4 50.8 -63.1 -44.4 13.3 -13.6 -8.3 73 65 A A H X S+ 0 0 4 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.915 111.3 49.6 -59.4 -42.6 9.8 -12.0 -8.1 74 66 A G H X S+ 0 0 14 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.887 108.0 53.3 -63.6 -38.2 8.3 -15.5 -9.0 75 67 A A H X S+ 0 0 7 -4,-2.2 4,-0.9 2,-0.2 -1,-0.2 0.902 111.7 45.4 -65.2 -40.2 10.4 -17.2 -6.3 76 68 A I H >X S+ 0 0 0 -4,-2.1 4,-3.1 1,-0.2 3,-0.9 0.945 110.6 52.8 -66.2 -47.9 9.1 -14.7 -3.7 77 69 A R H 3< S+ 0 0 31 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.805 104.7 57.7 -58.2 -33.8 5.5 -15.0 -4.9 78 70 A E H 3< S+ 0 0 143 -4,-1.9 -1,-0.3 -5,-0.2 3,-0.2 0.783 116.3 33.9 -68.7 -29.5 5.8 -18.9 -4.5 79 71 A I H << S+ 0 0 38 -3,-0.9 2,-1.1 -4,-0.9 -2,-0.2 0.860 121.1 46.2 -90.6 -46.3 6.7 -18.6 -0.8 80 72 A I < + 0 0 6 -4,-3.1 -1,-0.2 1,-0.2 -27,-0.1 -0.789 69.0 154.7-101.9 87.4 4.6 -15.5 0.2 81 73 A T + 0 0 75 -2,-1.1 -1,-0.2 -3,-0.2 -4,-0.1 0.682 65.8 38.6 -91.3 -18.5 1.3 -16.5 -1.4 82 74 A D S S+ 0 0 109 -3,-0.2 -1,-0.1 2,-0.1 -2,-0.1 0.318 97.8 77.0-119.9 6.3 -1.2 -14.5 0.7 83 75 A K S S- 0 0 47 -3,-0.1 -31,-0.2 -67,-0.0 -68,-0.1 -0.905 87.3 -97.5-117.5 146.6 0.4 -11.1 1.5 84 76 A P - 0 0 2 0, 0.0 -31,-2.6 0, 0.0 2,-0.5 -0.358 34.0-142.5 -60.7 144.4 0.7 -8.2 -0.8 85 77 A L E -e 53 0B 0 -33,-0.2 34,-1.8 32,-0.0 35,-1.7 -0.962 10.8-159.9-113.3 121.2 4.1 -7.9 -2.6 86 78 A L E -ef 54 120B 1 -33,-3.1 -31,-3.1 -2,-0.5 2,-0.6 -0.906 7.8-147.4-104.7 123.0 5.5 -4.4 -3.0 87 79 A F E +ef 55 121B 2 33,-2.6 35,-2.1 -2,-0.5 2,-0.5 -0.825 24.3 176.4 -94.5 114.5 8.2 -3.9 -5.7 88 80 A T E -e 56 0B 0 -33,-2.3 -31,-1.7 -2,-0.6 2,-0.8 -0.920 23.6-178.5-131.3 111.4 10.7 -1.2 -4.7 89 81 A F - 0 0 1 -2,-0.5 2,-0.5 33,-0.5 -33,-0.1 -0.916 23.8-151.9 -97.6 107.3 13.8 -0.0 -6.5 90 82 A R - 0 0 8 -2,-0.8 8,-0.5 5,-0.1 7,-0.4 -0.723 23.7-124.4 -80.5 121.2 15.1 2.7 -4.1 91 83 A S > > - 0 0 18 -2,-0.5 5,-2.1 5,-0.2 3,-0.6 -0.220 9.6-119.3 -69.7 158.6 17.0 5.1 -6.4 92 84 A A T 3 5S+ 0 0 46 1,-0.2 7,-0.1 8,-0.2 -1,-0.1 0.933 114.9 63.4 -61.5 -43.6 20.6 6.0 -5.9 93 85 A K T 3 5S+ 0 0 147 2,-0.1 -1,-0.2 0, 0.0 2,-0.1 0.836 114.1 36.8 -51.1 -31.1 19.6 9.6 -5.6 94 86 A E T < 5S- 0 0 20 -3,-0.6 2,-0.7 58,-0.1 58,-0.0 -0.247 129.6 -52.7-105.5-165.1 17.7 8.4 -2.5 95 87 A G T 5S+ 0 0 29 -2,-0.1 -3,-0.2 2,-0.0 -2,-0.1 0.289 92.8 131.6 -60.7 16.2 18.7 5.7 0.1 96 88 A G < - 0 0 19 -5,-2.1 -5,-0.2 -2,-0.7 3,-0.1 0.124 59.6-136.0 -68.1 173.9 19.4 3.1 -2.6 97 89 A E S S+ 0 0 126 -7,-0.4 2,-0.3 1,-0.2 -6,-0.1 0.483 84.5 24.0-107.8 -13.3 22.3 0.6 -3.3 98 90 A Q S S- 0 0 55 -8,-0.5 2,-0.4 2,-0.0 -1,-0.2 -0.962 71.8-124.7-147.7 166.5 22.6 1.1 -7.0 99 91 A A + 0 0 71 -2,-0.3 2,-0.3 -8,-0.2 -8,-0.1 -0.876 21.2 177.4-117.8 141.0 21.8 3.6 -9.7 100 92 A L - 0 0 36 -2,-0.4 -8,-0.2 -36,-0.0 2,-0.1 -0.949 37.1-103.0-131.3 155.0 19.8 3.3 -12.9 101 93 A T > - 0 0 84 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.361 40.0-105.6 -70.0 160.1 19.0 6.0 -15.4 102 94 A T H > S+ 0 0 65 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.923 122.1 51.1 -53.9 -44.0 15.4 7.4 -15.2 103 95 A G H > S+ 0 0 32 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.890 109.8 48.5 -64.4 -38.9 14.5 5.4 -18.3 104 96 A Q H > S+ 0 0 93 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.881 111.5 50.7 -65.0 -43.3 15.8 2.2 -17.0 105 97 A Y H X S+ 0 0 9 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.903 111.2 47.7 -61.0 -45.5 14.0 2.7 -13.7 106 98 A I H X S+ 0 0 12 -4,-2.6 4,-2.5 -5,-0.2 5,-0.2 0.955 113.3 47.5 -62.5 -48.8 10.7 3.4 -15.5 107 99 A D H X S+ 0 0 105 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.884 109.1 54.8 -60.5 -38.4 11.1 0.3 -17.7 108 100 A L H X S+ 0 0 20 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.932 111.6 44.3 -58.3 -48.6 12.0 -1.8 -14.6 109 101 A N H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.882 111.7 52.4 -66.4 -37.0 8.7 -0.7 -12.9 110 102 A R H X S+ 0 0 81 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.892 109.3 51.0 -64.3 -40.5 6.7 -1.3 -16.1 111 103 A A H X S+ 0 0 51 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.868 108.6 51.0 -65.0 -37.5 8.1 -4.8 -16.3 112 104 A A H X S+ 0 0 7 -4,-1.8 4,-0.6 2,-0.2 6,-0.5 0.917 110.9 48.6 -63.7 -43.5 7.2 -5.5 -12.7 113 105 A V H >< S+ 0 0 3 -4,-2.2 3,-1.1 1,-0.2 -2,-0.2 0.948 111.9 49.9 -59.2 -48.4 3.6 -4.3 -13.5 114 106 A D H 3< S+ 0 0 89 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.750 98.2 69.0 -61.0 -29.6 3.5 -6.5 -16.6 115 107 A S H 3< S- 0 0 38 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.769 88.6-143.5 -63.4 -29.7 4.6 -9.6 -14.8 116 108 A G S << S+ 0 0 57 -3,-1.1 -1,-0.1 -4,-0.6 -3,-0.1 0.487 75.4 103.8 73.8 6.8 1.5 -10.0 -12.7 117 109 A L + 0 0 39 -5,-0.5 2,-0.4 -116,-0.0 -4,-0.1 0.561 67.8 62.8 -97.5 -11.5 3.7 -11.1 -9.8 118 110 A V - 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