==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 15-DEC-09 3L2I . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR G.MINASOV,S.H.LIGHT,L.SHUVALOVA,L.PAPAZISI,W.F.ANDERSON,CENT . 509 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20693.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 369 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 74 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 3.5 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 . 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 . 37 7.3 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 . 168 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.0 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 3 0 0 0 0 0 0 3 1 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 -7 A N 0 0 77 0, 0.0 2,-0.3 0, 0.0 143,-0.1 0.000 360.0 360.0 360.0 103.3 0.7 -7.0 16.8 2 -6 A L + 0 0 107 141,-0.1 13,-0.6 2,-0.0 2,-0.3 -0.864 360.0 177.9-166.5 131.3 3.6 -5.6 14.8 3 -5 A Y E -A 14 0A 26 -2,-0.3 2,-0.3 11,-0.1 11,-0.2 -0.952 14.3-144.7-134.7 162.3 3.6 -4.3 11.3 4 -4 A F E -A 13 0A 131 9,-2.5 9,-2.8 -2,-0.3 2,-0.3 -0.811 12.0-172.9-122.1 158.2 6.3 -2.7 9.1 5 -3 A Q E -A 12 0A 107 -2,-0.3 2,-0.4 7,-0.3 7,-0.2 -0.982 5.0-162.6-151.8 147.8 6.2 -0.0 6.5 6 -2 A S E > -A 11 0A 38 5,-2.0 5,-2.1 -2,-0.3 4,-0.4 -0.993 16.6-162.2-136.1 130.7 8.6 1.4 3.9 7 -1 A N T 5S+ 0 0 130 -2,-0.4 -1,-0.1 3,-0.2 199,-0.0 0.415 89.2 67.8 -86.6 2.0 8.6 4.7 2.0 8 0 A A T 5S+ 0 0 72 1,-0.1 -1,-0.1 3,-0.1 198,-0.0 0.949 120.5 15.2 -83.2 -60.9 11.2 3.3 -0.5 9 1 A M T 5S- 0 0 112 196,-0.1 -2,-0.2 2,-0.1 -1,-0.1 0.428 107.3-121.7 -91.7 1.2 9.0 0.7 -2.1 10 2 A K T 5 + 0 0 51 -4,-0.4 2,-0.3 195,-0.2 -3,-0.2 0.982 60.8 148.3 58.3 61.6 5.8 2.3 -0.6 11 3 A T E < -A 6 0A 10 -5,-2.1 -5,-2.0 194,-0.2 2,-0.4 -0.821 43.5-157.1-127.6 158.9 4.8 -0.8 1.3 12 4 A V E -AB 5 19A 0 7,-2.3 7,-3.1 -2,-0.3 2,-0.6 -0.970 15.4-159.7-133.8 124.5 3.0 -1.9 4.5 13 5 A T E +AB 4 18A 31 -9,-2.8 -9,-2.5 -2,-0.4 2,-0.4 -0.922 17.4 166.8-111.7 117.1 3.8 -5.4 5.7 14 6 A V E > S-AB 3 17A 3 3,-1.9 3,-1.8 -2,-0.6 -11,-0.1 -0.997 71.9 -9.1-131.7 126.8 1.2 -7.0 8.1 15 7 A R T 3 S- 0 0 86 -13,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.910 129.7 -55.7 54.4 40.6 1.3 -10.7 9.0 16 8 A D T 3 S+ 0 0 160 1,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.420 110.5 124.1 74.8 -1.5 3.9 -11.4 6.3 17 9 A L E < -B 14 0A 28 -3,-1.8 -3,-1.9 34,-0.1 2,-1.0 -0.820 53.3-149.3 -93.3 121.3 1.7 -9.8 3.6 18 10 A V E > -B 13 0A 35 -2,-0.6 3,-1.2 -5,-0.2 2,-0.4 -0.770 12.4-161.1 -94.1 95.8 3.5 -7.0 1.7 19 11 A V E 3 S+B 12 0A 2 -7,-3.1 -7,-2.3 -2,-1.0 3,-0.1 -0.655 75.0 34.8 -77.3 130.0 0.8 -4.6 0.6 20 12 A G T 3 S+ 0 0 32 210,-0.4 2,-0.3 -2,-0.4 -1,-0.2 0.288 100.4 90.5 109.1 -3.7 2.0 -2.3 -2.1 21 13 A E S < S- 0 0 108 -3,-1.2 -1,-0.4 2,-0.2 -3,-0.1 -0.907 86.5 -15.8-124.5 146.3 4.3 -4.8 -3.9 22 14 A G S S+ 0 0 45 -2,-0.3 3,-0.1 -3,-0.1 -2,-0.0 -0.275 113.7 6.0 66.0-144.6 3.5 -7.2 -6.7 23 15 A A S S- 0 0 24 1,-0.1 -2,-0.2 234,-0.1 -3,-0.2 -0.460 90.2 -90.7 -74.6 147.5 -0.1 -8.0 -7.6 24 16 A P - 0 0 5 0, 0.0 207,-0.3 0, 0.0 2,-0.3 -0.192 47.9-115.2 -52.7 141.5 -3.0 -6.2 -5.9 25 17 A K E -c 231 0B 24 205,-2.3 207,-2.8 -3,-0.1 2,-0.6 -0.660 21.0-125.0 -89.0 141.6 -4.2 -8.0 -2.7 26 18 A I E -c 232 0B 0 -2,-0.3 25,-2.7 205,-0.2 26,-2.1 -0.809 22.1-165.7 -91.3 121.9 -7.6 -9.5 -2.5 27 19 A I E -cd 233 52B 0 205,-2.7 207,-2.1 -2,-0.6 2,-0.3 -0.918 3.8-170.6-104.5 127.6 -9.8 -8.3 0.4 28 20 A V E - d 0 53B 0 24,-2.0 26,-3.1 -2,-0.5 2,-0.4 -0.909 15.1-135.9-116.2 146.9 -13.0 -10.4 1.2 29 21 A S E - d 0 54B 16 205,-0.5 2,-0.5 -2,-0.3 26,-0.2 -0.889 1.8-144.4-112.5 135.4 -15.5 -9.2 3.7 30 22 A L E + d 0 55B 0 24,-3.4 26,-2.4 -2,-0.4 29,-0.2 -0.844 19.9 177.2 -89.0 126.3 -17.4 -11.1 6.5 31 23 A M + 0 0 64 -2,-0.5 -1,-0.1 24,-0.1 7,-0.1 0.208 20.7 147.9-116.8 13.2 -21.0 -9.7 6.8 32 24 A G - 0 0 7 5,-0.2 6,-0.1 1,-0.1 27,-0.1 -0.136 39.2-153.9 -58.8 143.3 -22.6 -12.0 9.6 33 25 A K S S+ 0 0 140 27,-0.2 28,-1.7 28,-0.1 29,-0.6 0.862 79.2 34.7 -82.2 -37.3 -25.2 -10.8 12.0 34 26 A T S > S- 0 0 61 26,-0.1 4,-2.2 27,-0.1 5,-0.2 -0.725 88.0-106.8-115.6 167.2 -24.5 -13.2 14.8 35 27 A I H > S+ 0 0 30 -2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.910 122.1 49.2 -57.4 -42.7 -21.3 -14.8 16.1 36 28 A T H > S+ 0 0 93 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.907 108.9 53.0 -68.6 -35.7 -22.3 -18.2 14.6 37 29 A D H > S+ 0 0 67 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.882 108.8 50.5 -60.9 -41.0 -23.0 -16.5 11.2 38 30 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.905 111.4 48.2 -64.6 -40.6 -19.5 -14.9 11.4 39 31 A K H X S+ 0 0 85 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.922 108.8 52.9 -64.6 -44.1 -18.0 -18.4 12.1 40 32 A S H X S+ 0 0 76 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.919 113.2 44.9 -57.2 -44.0 -20.0 -20.0 9.2 41 33 A E H X S+ 0 0 38 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.920 111.6 50.9 -64.5 -47.6 -18.6 -17.3 6.9 42 34 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.921 111.6 48.7 -57.6 -44.6 -15.0 -17.6 8.2 43 35 A L H < S+ 0 0 93 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.907 112.8 47.9 -60.5 -42.3 -15.2 -21.4 7.7 44 36 A A H < S+ 0 0 57 -4,-2.0 3,-0.4 -5,-0.2 4,-0.3 0.823 115.0 45.8 -68.3 -31.1 -16.5 -20.9 4.2 45 37 A Y H >< S+ 0 0 13 -4,-2.3 3,-1.1 1,-0.2 5,-0.3 0.748 88.4 86.4 -82.5 -27.2 -13.8 -18.3 3.4 46 38 A R T 3< S+ 0 0 133 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.735 93.9 43.8 -47.0 -31.9 -10.9 -20.3 4.9 47 39 A E T 3 S+ 0 0 173 -3,-0.4 -1,-0.3 -4,-0.4 -2,-0.1 0.746 92.4 102.3 -85.8 -30.2 -10.4 -22.2 1.5 48 40 A A S < S- 0 0 24 -3,-1.1 2,-2.0 -4,-0.3 188,-0.0 -0.218 80.9-115.4 -58.3 146.2 -10.7 -19.1 -0.8 49 41 A D + 0 0 92 2,-0.0 2,-0.2 0, 0.0 -1,-0.1 -0.414 65.3 134.0 -87.2 69.8 -7.6 -17.6 -2.3 50 42 A F - 0 0 1 -2,-2.0 -23,-0.2 -5,-0.3 3,-0.1 -0.690 45.8-152.2-115.3 166.1 -7.8 -14.2 -0.6 51 43 A D S S+ 0 0 29 -25,-2.7 2,-0.4 1,-0.3 -24,-0.2 0.789 76.2 31.0-105.8 -40.8 -5.2 -12.0 1.1 52 44 A I E -d 27 0B 4 -26,-2.1 -24,-2.0 31,-0.1 2,-0.6 -0.989 66.0-144.7-126.8 135.7 -6.9 -9.9 3.7 53 45 A L E -de 28 85B 0 31,-2.7 33,-3.0 -2,-0.4 2,-0.5 -0.888 15.6-163.4-102.7 120.3 -10.0 -10.6 5.7 54 46 A E E -de 29 86B 3 -26,-3.1 -24,-3.4 -2,-0.6 2,-0.7 -0.893 7.0-152.9-102.4 128.3 -12.3 -7.7 6.4 55 47 A W E -de 30 87B 0 31,-3.1 33,-2.5 -2,-0.5 2,-1.5 -0.895 6.7-151.1 -98.4 112.1 -14.9 -7.9 9.1 56 48 A R E > - e 0 88B 36 -26,-2.4 3,-1.5 -2,-0.7 33,-0.2 -0.707 17.3-178.6 -81.9 91.9 -17.8 -5.5 8.3 57 49 A V G > S+ 0 0 0 31,-1.7 3,-1.8 -2,-1.5 32,-0.2 0.713 71.2 73.1 -67.7 -23.8 -18.8 -4.9 12.0 58 50 A D G 3 S+ 0 0 0 30,-0.7 -1,-0.3 1,-0.3 31,-0.1 0.680 93.8 56.1 -65.8 -16.1 -21.8 -2.6 11.0 59 51 A H G < S+ 0 0 44 -3,-1.5 2,-0.5 -29,-0.2 -1,-0.3 0.521 86.0 102.7 -87.3 -6.4 -23.5 -5.8 9.8 60 52 A F X - 0 0 2 -3,-1.8 3,-1.1 -4,-0.2 -27,-0.2 -0.679 64.5-150.9 -85.8 120.8 -23.1 -7.3 13.3 61 53 A A T 3 S+ 0 0 64 -28,-1.7 3,-0.3 -2,-0.5 -1,-0.1 0.822 92.3 47.4 -59.3 -35.2 -26.3 -7.2 15.4 62 54 A N T > + 0 0 86 -29,-0.6 3,-1.7 1,-0.2 7,-0.3 -0.097 67.8 129.6-101.5 39.2 -24.5 -6.9 18.8 63 55 A V T < + 0 0 5 -3,-1.1 -1,-0.2 1,-0.3 6,-0.1 0.794 67.1 60.9 -64.8 -25.7 -22.0 -4.2 18.0 64 56 A T T 3 S+ 0 0 101 -3,-0.3 2,-0.7 1,-0.1 -1,-0.3 0.491 87.4 82.1 -81.9 1.1 -22.9 -2.2 21.1 65 57 A T <> - 0 0 63 -3,-1.7 4,-1.8 1,-0.2 3,-0.4 -0.918 66.6-158.8-107.4 109.7 -21.9 -4.9 23.5 66 58 A A H > S+ 0 0 81 -2,-0.7 4,-2.4 1,-0.2 5,-0.2 0.918 91.4 51.7 -51.3 -52.2 -18.1 -4.8 24.0 67 59 A E H > S+ 0 0 148 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.837 109.4 51.3 -55.9 -37.2 -17.8 -8.4 25.2 68 60 A S H > S+ 0 0 20 -3,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.878 108.9 48.6 -70.3 -42.2 -19.8 -9.7 22.1 69 61 A V H X S+ 0 0 13 -4,-1.8 4,-3.0 -7,-0.3 5,-0.2 0.960 113.6 48.3 -60.5 -49.2 -17.6 -7.9 19.6 70 62 A L H X S+ 0 0 90 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.864 111.4 50.5 -59.5 -40.7 -14.4 -9.2 21.3 71 63 A E H X S+ 0 0 108 -4,-1.9 4,-1.7 -5,-0.2 -1,-0.2 0.904 111.9 46.3 -65.2 -44.1 -15.9 -12.7 21.3 72 64 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.911 112.7 49.8 -66.7 -42.3 -16.7 -12.5 17.6 73 65 A A H X S+ 0 0 3 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.909 110.9 51.0 -59.0 -44.0 -13.2 -11.1 16.8 74 66 A G H X S+ 0 0 15 -4,-2.3 4,-1.1 -5,-0.2 -1,-0.2 0.874 108.8 51.6 -61.0 -36.1 -11.8 -14.0 18.8 75 67 A A H X S+ 0 0 13 -4,-1.7 4,-0.8 2,-0.2 -2,-0.2 0.871 111.2 46.6 -70.1 -39.3 -13.9 -16.5 16.9 76 68 A I H >X S+ 0 0 1 -4,-2.1 4,-3.0 1,-0.2 3,-0.8 0.927 109.4 53.8 -66.3 -46.4 -12.7 -15.2 13.5 77 69 A R H 3< S+ 0 0 17 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.740 106.3 53.0 -62.3 -27.1 -9.0 -15.1 14.5 78 70 A E H 3< S+ 0 0 125 -4,-1.1 -1,-0.3 -5,-0.2 3,-0.2 0.689 114.8 40.9 -84.7 -19.1 -9.2 -18.8 15.6 79 71 A I H << S+ 0 0 19 -3,-0.8 2,-0.7 -4,-0.8 -2,-0.2 0.859 125.9 33.7 -89.2 -46.3 -10.6 -19.8 12.2 80 72 A I S < S+ 0 0 9 -4,-3.0 -1,-0.3 1,-0.1 -27,-0.1 -0.856 75.6 162.9-110.8 92.2 -8.3 -17.5 10.0 81 73 A T + 0 0 62 -2,-0.7 -1,-0.1 -3,-0.2 -4,-0.1 0.654 66.3 34.3 -89.9 -18.6 -5.1 -17.5 12.1 82 74 A D S S+ 0 0 122 2,-0.1 -1,-0.1 -66,-0.0 -2,-0.0 0.582 93.8 85.8-118.6 -9.3 -2.5 -16.3 9.7 83 75 A K S S- 0 0 64 1,-0.1 -31,-0.1 -6,-0.1 -68,-0.1 -0.657 86.1 -96.8 -92.5 147.8 -4.1 -13.7 7.3 84 76 A P - 0 0 3 0, 0.0 -31,-2.7 0, 0.0 2,-0.5 -0.380 35.4-145.1 -59.0 140.4 -4.4 -10.0 8.3 85 77 A L E -e 53 0B 1 -33,-0.2 35,-1.9 32,-0.1 34,-1.7 -0.949 8.3-160.1-115.0 125.6 -7.7 -9.1 9.8 86 78 A L E -ef 54 120B 2 -33,-3.0 -31,-3.1 -2,-0.5 2,-0.6 -0.936 8.5-147.5-107.2 124.5 -9.1 -5.6 9.1 87 79 A F E +ef 55 121B 1 33,-2.8 35,-2.4 -2,-0.5 2,-0.4 -0.844 23.4 177.7 -95.6 117.9 -11.8 -4.3 11.4 88 80 A T E +e 56 0B 0 -33,-2.5 -31,-1.7 -2,-0.6 2,-0.8 -0.937 21.2 179.9-131.5 108.5 -14.3 -2.1 9.6 89 81 A F - 0 0 2 33,-0.5 2,-0.5 -2,-0.4 -33,-0.1 -0.932 24.1-151.9 -99.7 106.1 -17.4 -0.4 11.0 90 82 A R - 0 0 7 -2,-0.8 8,-0.4 5,-0.1 7,-0.1 -0.693 19.8-124.2 -77.8 127.1 -18.8 1.4 7.9 91 83 A S > > - 0 0 19 -2,-0.5 5,-3.0 1,-0.1 3,-0.7 -0.350 12.5-119.5 -73.2 153.2 -20.7 4.5 9.2 92 84 A A G > 5S+ 0 0 49 6,-0.3 3,-1.7 1,-0.2 -1,-0.1 0.896 114.3 62.6 -56.2 -41.1 -24.3 5.0 8.3 93 85 A K G 3 5S+ 0 0 144 1,-0.3 -1,-0.2 2,-0.1 6,-0.0 0.875 108.0 42.2 -52.5 -38.8 -23.2 8.3 6.6 94 86 A E G < 5S- 0 0 14 -3,-0.7 -1,-0.3 58,-0.1 -2,-0.2 -0.180 136.2 -77.6-106.5 39.2 -21.1 6.3 4.2 95 87 A G T < 5S+ 0 0 45 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.419 78.8 152.0 89.2 4.6 -23.5 3.5 3.4 96 88 A G < - 0 0 14 -5,-3.0 -1,-0.2 1,-0.1 -5,-0.1 -0.152 51.4-119.9 -67.9 162.6 -23.2 1.3 6.6 97 89 A E S S+ 0 0 123 -7,-0.1 2,-0.3 2,-0.0 -1,-0.1 0.558 88.8 27.6 -84.0 -13.1 -26.0 -0.9 7.9 98 90 A Q S S- 0 0 60 -8,-0.4 2,-0.4 2,-0.0 -6,-0.3 -0.907 75.9-118.4-139.8 171.3 -26.4 0.7 11.3 99 91 A A + 0 0 77 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.1 -0.882 26.9 171.7-120.8 141.9 -25.8 4.0 13.0 100 92 A L - 0 0 37 -2,-0.4 -8,-0.2 -36,-0.0 2,-0.0 -0.972 35.8-108.7-139.7 149.1 -23.5 4.9 15.9 101 93 A T > - 0 0 86 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.338 37.1-105.5 -72.8 164.2 -22.6 8.3 17.3 102 94 A T H > S+ 0 0 69 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.896 122.2 53.4 -56.9 -41.1 -19.1 9.6 16.6 103 95 A G H > S+ 0 0 41 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.919 110.1 45.4 -60.7 -46.5 -18.2 8.8 20.2 104 96 A Q H > S+ 0 0 86 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.867 110.9 54.1 -64.3 -41.9 -19.3 5.2 20.0 105 97 A Y H X S+ 0 0 9 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.901 111.2 44.8 -59.5 -45.9 -17.6 4.7 16.7 106 98 A I H X S+ 0 0 18 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.912 113.3 50.0 -65.1 -45.2 -14.3 5.9 18.1 107 99 A D H X S+ 0 0 106 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.905 108.9 53.8 -61.0 -38.2 -14.7 3.8 21.3 108 100 A L H X S+ 0 0 20 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.917 111.7 44.3 -60.6 -46.8 -15.5 0.7 19.1 109 101 A N H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.880 111.4 52.0 -67.6 -40.0 -12.3 1.2 17.1 110 102 A R H X S+ 0 0 83 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.924 110.0 50.6 -62.3 -39.3 -10.2 1.8 20.2 111 103 A A H X S+ 0 0 50 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.890 108.9 50.9 -66.2 -37.2 -11.6 -1.4 21.7 112 104 A A H X S+ 0 0 6 -4,-1.9 4,-0.6 2,-0.2 6,-0.6 0.914 109.9 50.2 -66.7 -41.6 -10.7 -3.3 18.5 113 105 A V H >< S+ 0 0 1 -4,-2.4 3,-0.8 1,-0.2 -2,-0.2 0.919 112.0 49.4 -58.1 -45.0 -7.1 -1.8 18.7 114 106 A D H 3< S+ 0 0 88 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.777 96.2 70.4 -63.7 -32.3 -6.9 -3.0 22.4 115 107 A S H 3< S- 0 0 34 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.764 87.7-143.9 -60.9 -32.1 -8.1 -6.5 21.7 116 108 A G S << S+ 0 0 33 -3,-0.8 -1,-0.1 -4,-0.6 -3,-0.1 0.475 76.2 102.5 79.0 2.6 -4.9 -7.5 19.9 117 109 A L + 0 0 33 -5,-0.4 2,-0.4 -116,-0.0 -4,-0.1 0.567 68.1 63.5 -94.5 -12.9 -7.1 -9.6 17.6 118 110 A V - 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