==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 10-AUG-09 3A5Q . COMPND 2 MOLECULE: BENZALACETONE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHEUM PALMATUM; . AUTHOR H.MORITA,R.KATO,I.ABE,S.SUGIO,T.KOHNO . 751 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26374.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 557 74.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 15.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 49 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 239 31.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.9 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 2 1 3 1 4 1 2 2 1 1 0 4 0 1 0 0 0 0 0 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 2 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 . 3 4 3 0 0 1 2 4 2 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 . 5 1 0 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 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 K 0 0 176 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 125.1 18.7 -66.1 47.1 2 9 A L - 0 0 52 1,-0.1 211,-0.4 210,-0.1 224,-0.1 -0.474 360.0-100.1 -81.0 146.1 18.7 -64.4 50.5 3 10 A A - 0 0 0 222,-0.5 222,-2.9 -2,-0.2 2,-0.4 -0.391 49.3-154.6 -58.7 139.1 19.3 -60.7 51.0 4 11 A T E -AB 211 224A 1 207,-2.3 207,-2.1 220,-0.2 2,-0.6 -0.972 20.1-128.3-129.8 136.6 22.9 -60.5 52.1 5 12 A V E +AB 210 223A 0 218,-3.3 217,-2.6 -2,-0.4 218,-1.2 -0.722 33.1 171.5 -78.3 119.8 24.9 -58.0 54.1 6 13 A M E + 0 0 1 203,-3.3 214,-0.4 -2,-0.6 2,-0.3 0.466 58.1 15.2-109.6 -7.6 27.9 -57.2 51.9 7 14 A A E -A 209 0A 0 202,-0.9 202,-1.6 212,-0.1 2,-0.4 -0.964 52.9-164.7-165.9 149.4 29.6 -54.4 53.7 8 15 A I E +A 208 0A 6 -2,-0.3 2,-0.3 200,-0.2 200,-0.2 -0.996 10.5 176.9-140.8 132.8 29.6 -52.6 57.0 9 16 A G E -A 207 0A 3 198,-2.8 198,-2.8 -2,-0.4 2,-0.3 -0.985 7.6-169.6-134.4 145.7 31.1 -49.2 57.8 10 17 A T E -A 206 0A 21 -2,-0.3 2,-0.3 196,-0.2 196,-0.2 -0.933 7.2-180.0-136.6 161.9 31.1 -47.3 61.1 11 18 A A E -A 205 0A 1 194,-2.2 194,-2.8 -2,-0.3 80,-0.1 -0.987 3.8-170.1-155.5 155.1 31.9 -43.9 62.5 12 19 A N - 0 0 29 -2,-0.3 192,-0.2 192,-0.2 44,-0.1 -0.972 38.7 -87.2-145.8 157.2 31.8 -42.0 65.8 13 20 A P - 0 0 9 0, 0.0 44,-0.1 0, 0.0 190,-0.1 -0.280 41.5-118.4 -60.5 154.5 32.2 -38.4 66.9 14 21 A P S S+ 0 0 120 0, 0.0 2,-0.8 0, 0.0 43,-0.1 0.637 88.9 95.7 -72.1 -12.5 35.9 -37.5 67.5 15 22 A N - 0 0 52 41,-0.4 41,-2.0 2,-0.0 2,-0.5 -0.702 60.5-163.6 -86.4 110.5 35.3 -36.7 71.2 16 23 A C E -I 55 0B 47 -2,-0.8 2,-0.6 39,-0.2 39,-0.2 -0.805 3.3-165.9 -97.4 130.1 36.2 -39.7 73.3 17 24 A Y E -I 54 0B 27 37,-3.7 37,-1.7 -2,-0.5 2,-0.4 -0.937 12.6-144.9-118.9 110.0 34.9 -39.9 76.9 18 25 A Y E >> -I 53 0B 120 -2,-0.6 3,-1.9 35,-0.2 4,-0.7 -0.601 14.2-137.4 -74.3 127.1 36.3 -42.4 79.2 19 26 A Q G >4 S+ 0 0 8 33,-2.3 3,-0.7 -2,-0.4 -1,-0.2 0.802 100.5 65.9 -53.1 -34.7 33.6 -43.6 81.6 20 27 A A G 34 S+ 0 0 71 32,-0.5 -1,-0.3 1,-0.2 4,-0.2 0.771 111.9 34.2 -61.3 -26.2 36.0 -43.5 84.5 21 28 A D G <> S+ 0 0 103 -3,-1.9 4,-2.2 2,-0.1 -1,-0.2 0.426 95.9 88.6-108.4 -0.9 36.2 -39.7 84.1 22 29 A F H S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.3 0.943 112.8 41.2 -53.2 -47.3 31.0 -38.7 86.4 24 31 A D H > S+ 0 0 95 -4,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.924 117.8 47.7 -64.9 -45.4 33.4 -35.8 87.2 25 32 A F H X S+ 0 0 29 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.967 112.7 49.0 -58.5 -55.5 33.0 -34.4 83.7 26 33 A Y H X S+ 0 0 1 -4,-3.9 4,-1.3 1,-0.2 -2,-0.2 0.932 115.2 40.2 -51.2 -60.2 29.2 -34.6 83.7 27 34 A F H <>S+ 0 0 0 -4,-2.2 5,-3.7 -5,-0.3 6,-0.6 0.737 116.8 53.5 -66.2 -20.6 28.5 -33.0 87.0 28 35 A R H ><5S+ 0 0 104 -4,-1.4 3,-1.6 -5,-0.3 -2,-0.2 0.955 110.4 41.8 -78.8 -52.5 31.2 -30.4 86.3 29 36 A V H 3<5S+ 0 0 3 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.681 116.6 51.0 -69.2 -16.8 30.0 -29.2 82.9 30 37 A T T 3<5S- 0 0 14 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.2 0.214 112.2-120.1-102.9 13.6 26.4 -29.2 84.2 31 38 A N T < 5S+ 0 0 127 -3,-1.6 -3,-0.2 1,-0.1 3,-0.2 0.892 76.2 127.3 48.7 47.6 27.4 -27.2 87.3 32 39 A S > < + 0 0 9 -5,-3.7 3,-1.8 -6,-0.1 -4,-0.2 0.122 21.9 115.3-117.6 18.3 26.1 -30.0 89.6 33 40 A D T 3 S+ 0 0 81 -6,-0.6 -1,-0.1 1,-0.3 3,-0.1 0.731 72.8 62.4 -60.2 -22.2 29.3 -30.4 91.7 34 41 A H T 3 S+ 0 0 139 1,-0.2 2,-1.6 -7,-0.2 -1,-0.3 0.666 82.3 81.2 -78.1 -16.9 27.2 -29.3 94.7 35 42 A L <> + 0 0 21 -3,-1.8 4,-2.7 1,-0.2 5,-0.2 -0.387 56.2 161.3 -87.1 58.8 24.9 -32.3 94.3 36 43 A I H > S+ 0 0 107 -2,-1.6 4,-1.5 1,-0.2 -1,-0.2 0.861 70.9 48.5 -45.1 -49.8 27.4 -34.6 96.1 37 44 A N H > S+ 0 0 90 -3,-0.3 4,-1.3 1,-0.2 3,-0.3 0.929 113.6 45.2 -61.0 -48.4 24.7 -37.2 96.9 38 45 A L H > S+ 0 0 11 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.852 107.7 59.2 -65.1 -34.6 23.4 -37.4 93.3 39 46 A K H X S+ 0 0 37 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.861 102.2 55.0 -62.2 -34.8 26.9 -37.4 92.0 40 47 A Q H X S+ 0 0 127 -4,-1.5 4,-2.0 -3,-0.3 -1,-0.2 0.905 106.5 49.6 -64.7 -43.0 27.5 -40.6 94.0 41 48 A K H X S+ 0 0 125 -4,-1.3 4,-2.1 2,-0.2 -1,-0.2 0.881 113.2 46.7 -63.9 -39.4 24.5 -42.3 92.4 42 49 A F H X S+ 0 0 0 -4,-1.9 4,-2.9 2,-0.2 5,-0.2 0.918 108.8 54.0 -69.0 -43.9 25.7 -41.4 88.9 43 50 A K H X S+ 0 0 63 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.898 111.9 46.1 -56.7 -40.5 29.2 -42.5 89.6 44 51 A R H X S+ 0 0 135 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.890 109.3 55.4 -68.5 -39.9 27.7 -45.9 90.6 45 52 A L H < S+ 0 0 50 -4,-2.1 4,-0.5 1,-0.2 -2,-0.2 0.931 112.0 42.9 -58.2 -47.7 25.5 -45.9 87.5 46 53 A C H ><>S+ 0 0 4 -4,-2.9 3,-0.7 1,-0.2 5,-0.5 0.871 109.6 57.3 -68.1 -38.1 28.6 -45.4 85.3 47 54 A E H 3<5S+ 0 0 114 -4,-2.1 3,-0.4 -5,-0.2 -1,-0.2 0.855 112.8 39.6 -63.1 -35.9 30.7 -48.0 87.3 48 55 A N T 3<5S+ 0 0 66 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.463 92.5 89.7 -92.0 -1.9 28.2 -50.7 86.7 49 56 A S T < 5S- 0 0 2 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.755 85.1-139.5 -65.7 -25.0 27.5 -49.7 83.1 50 57 A R T 5 + 0 0 154 -4,-0.4 2,-0.5 -3,-0.4 271,-0.1 0.739 60.8 130.3 69.3 22.1 30.2 -51.9 81.8 51 58 A I < - 0 0 9 -5,-0.5 -1,-0.3 1,-0.1 267,-0.2 -0.939 36.9-178.0-109.3 126.8 31.1 -49.1 79.4 52 59 A E - 0 0 94 266,-2.3 -33,-2.3 -2,-0.5 -32,-0.5 0.806 68.7 -4.7 -92.2 -35.7 34.8 -48.1 79.3 53 60 A K E -I 18 0B 26 265,-1.9 -1,-0.3 -35,-0.3 2,-0.3 -0.992 55.8-166.3-156.6 159.2 34.4 -45.3 76.8 54 61 A R E -I 17 0B 2 -37,-1.7 -37,-3.7 -2,-0.3 2,-0.5 -0.971 19.6-131.7-144.5 155.9 32.0 -43.5 74.5 55 62 A Y E +I 16 0B 47 265,-0.5 148,-2.7 148,-0.4 2,-0.3 -0.955 31.6 179.0-112.8 125.3 32.2 -41.0 71.7 56 63 A L - 0 0 3 -41,-2.0 -41,-0.4 -2,-0.5 123,-0.1 -0.950 36.0-144.6-129.9 149.1 29.8 -38.0 71.9 57 64 A H S S+ 0 0 52 -2,-0.3 5,-0.1 -43,-0.1 -1,-0.1 0.840 80.0 93.0 -76.3 -32.2 29.2 -35.0 69.8 58 65 A V + 0 0 1 -3,-0.1 2,-0.3 -43,-0.1 -2,-0.2 -0.296 55.1 176.4 -63.5 144.3 28.6 -32.9 73.0 59 66 A T > - 0 0 16 1,-0.1 4,-2.1 -30,-0.0 5,-0.2 -0.935 46.3-104.7-143.3 163.2 31.6 -31.1 74.4 60 67 A E H > S+ 0 0 58 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.892 122.0 55.2 -57.3 -39.0 32.2 -28.7 77.3 61 68 A E H > S+ 0 0 141 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.913 106.1 49.9 -60.2 -45.5 32.4 -25.9 74.7 62 69 A I H > S+ 0 0 18 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.898 111.2 49.0 -61.6 -41.4 29.0 -26.7 73.3 63 70 A L H < S+ 0 0 4 -4,-2.1 7,-0.3 2,-0.2 6,-0.2 0.843 108.8 52.4 -68.2 -34.3 27.4 -26.7 76.8 64 71 A K H < S+ 0 0 116 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.888 113.1 44.8 -68.1 -37.7 29.0 -23.4 77.7 65 72 A E H < S+ 0 0 141 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.772 125.7 34.1 -75.0 -27.5 27.5 -21.9 74.5 66 73 A N >X + 0 0 30 -4,-1.6 3,-2.2 -5,-0.2 4,-1.0 -0.624 62.4 164.5-129.8 73.3 24.2 -23.6 75.2 67 74 A P H 3> S+ 0 0 86 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.726 74.5 71.8 -61.7 -18.6 23.6 -23.7 78.9 68 75 A N H 34 S+ 0 0 45 1,-0.2 6,-0.2 2,-0.2 -5,-0.1 0.657 96.8 50.3 -71.1 -14.7 20.0 -24.5 78.1 69 76 A I H <4 S+ 0 0 1 -3,-2.2 117,-0.4 -6,-0.2 -1,-0.2 0.812 105.9 54.7 -88.6 -35.5 21.1 -28.0 77.0 70 77 A A H < S+ 0 0 11 -4,-1.0 116,-0.8 -7,-0.3 -2,-0.2 0.782 92.0 90.2 -67.4 -29.1 23.1 -28.5 80.2 71 78 A A S < S- 0 0 39 -4,-1.4 115,-0.3 114,-0.2 3,-0.3 -0.363 86.4-123.8 -67.8 149.6 19.9 -27.8 82.2 72 79 A Y S S+ 0 0 35 115,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.937 97.8 8.7 -59.8 -47.7 17.8 -30.8 83.0 73 80 A E S S+ 0 0 127 112,-0.1 2,-0.3 2,-0.0 -1,-0.3 -0.904 82.7 132.4-142.1 110.5 14.7 -29.2 81.5 74 81 A A - 0 0 31 -2,-0.4 2,-0.6 -3,-0.3 3,-0.1 -0.982 67.8 -86.8-154.2 145.3 14.8 -26.0 79.5 75 82 A T S S+ 0 0 64 -2,-0.3 172,-0.3 1,-0.2 171,-0.1 -0.386 77.0 129.3 -55.3 104.5 13.4 -24.9 76.1 76 83 A S > + 0 0 0 170,-2.8 4,-2.2 -2,-0.6 171,-0.2 0.309 21.9 109.8-145.5 7.0 16.4 -26.2 74.0 77 84 A L H > S+ 0 0 0 169,-2.4 4,-3.4 1,-0.2 5,-0.3 0.885 79.1 55.1 -56.3 -42.8 15.0 -28.3 71.2 78 85 A N H > S+ 0 0 57 168,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.937 111.0 42.3 -58.0 -50.4 15.9 -25.7 68.5 79 86 A V H > S+ 0 0 42 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.880 116.8 50.6 -65.4 -35.9 19.6 -25.5 69.4 80 87 A R H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 3,-0.4 0.963 110.1 47.5 -65.4 -52.5 19.6 -29.3 69.8 81 88 A H H X S+ 0 0 8 -4,-3.4 4,-3.2 1,-0.2 5,-0.3 0.846 103.8 62.2 -59.2 -36.0 18.0 -30.1 66.5 82 89 A K H X S+ 0 0 168 -4,-2.0 4,-1.2 -5,-0.3 -1,-0.2 0.942 114.5 33.9 -55.4 -47.1 20.3 -27.7 64.7 83 90 A M H X S+ 0 0 31 -4,-1.3 4,-3.3 -3,-0.4 -2,-0.2 0.878 117.2 55.2 -75.0 -39.7 23.3 -29.8 65.7 84 91 A Q H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 5,-0.3 0.939 106.9 49.2 -59.3 -50.9 21.4 -33.1 65.6 85 92 A V H X S+ 0 0 25 -4,-3.2 4,-1.0 1,-0.2 -1,-0.2 0.896 117.6 40.9 -57.9 -42.4 20.3 -32.7 61.9 86 93 A K H X S+ 0 0 119 -4,-1.2 4,-2.3 -5,-0.3 -2,-0.2 0.926 115.2 52.0 -72.3 -45.0 23.8 -31.8 60.8 87 94 A G H X S+ 0 0 5 -4,-3.3 4,-3.0 1,-0.2 5,-0.4 0.909 105.4 51.0 -59.2 -49.5 25.5 -34.4 63.0 88 95 A V H X S+ 0 0 2 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.892 113.7 47.0 -58.8 -38.6 23.5 -37.5 61.9 89 96 A A H X S+ 0 0 6 -4,-1.0 4,-2.5 -5,-0.3 -1,-0.2 0.935 114.8 44.3 -68.6 -47.4 24.2 -36.6 58.2 90 97 A E H X S+ 0 0 80 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.925 118.1 43.4 -64.9 -44.8 27.9 -36.0 58.7 91 98 A L H X S+ 0 0 14 -4,-3.0 4,-1.9 1,-0.2 -1,-0.2 0.902 114.8 51.3 -67.2 -39.5 28.4 -39.1 60.8 92 99 A G H X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.4 -2,-0.2 0.884 105.6 55.5 -64.7 -38.2 26.2 -41.1 58.5 93 100 A K H X S+ 0 0 61 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.922 106.6 50.7 -60.5 -45.2 28.2 -40.0 55.5 94 101 A E H X S+ 0 0 80 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.937 113.0 44.2 -58.9 -50.0 31.4 -41.2 57.0 95 102 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 112,-0.3 0.920 112.7 53.4 -61.9 -43.5 30.0 -44.7 57.8 96 103 A A H X S+ 0 0 0 -4,-2.8 4,-3.2 1,-0.2 5,-0.2 0.920 106.4 51.5 -57.8 -46.9 28.4 -44.9 54.4 97 104 A L H X S+ 0 0 83 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.888 110.9 48.9 -59.0 -39.7 31.7 -44.1 52.6 98 105 A K H X S+ 0 0 95 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.894 112.7 47.0 -67.7 -39.8 33.4 -46.9 54.5 99 106 A A H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.943 111.4 51.7 -66.3 -46.0 30.6 -49.4 53.8 100 107 A I H X S+ 0 0 18 -4,-3.2 4,-1.7 1,-0.2 5,-0.5 0.898 108.3 52.3 -57.2 -41.8 30.7 -48.4 50.1 101 108 A K H < S+ 0 0 178 -4,-2.2 3,-0.4 -5,-0.2 -1,-0.2 0.955 111.6 44.4 -60.8 -51.1 34.4 -48.9 50.0 102 109 A E H < S+ 0 0 38 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.898 106.1 62.6 -59.3 -41.3 34.2 -52.4 51.4 103 110 A W H < S- 0 0 0 -4,-2.8 -1,-0.2 -5,-0.2 117,-0.2 0.885 94.3-148.8 -51.5 -43.3 31.3 -53.2 49.1 104 111 A G < + 0 0 43 -4,-1.7 -3,-0.1 -3,-0.4 -1,-0.1 0.476 56.2 108.1 87.5 2.1 33.5 -52.7 46.1 105 112 A Q S S- 0 0 32 -5,-0.5 -1,-0.3 1,-0.1 -2,-0.1 -0.786 79.8 -93.0-111.0 156.3 30.9 -51.4 43.7 106 113 A P > - 0 0 72 0, 0.0 3,-2.3 0, 0.0 4,-0.1 -0.386 34.2-122.1 -64.0 143.5 30.5 -47.8 42.4 107 114 A K G > S+ 0 0 74 1,-0.3 3,-2.1 2,-0.2 30,-0.3 0.742 108.2 76.6 -61.8 -18.4 28.0 -45.9 44.6 108 115 A S G 3 S+ 0 0 85 1,-0.3 -1,-0.3 28,-0.1 29,-0.0 0.686 84.4 65.0 -64.6 -15.8 26.0 -45.3 41.4 109 116 A K G < S+ 0 0 106 -3,-2.3 2,-0.5 61,-0.0 -1,-0.3 0.469 73.6 110.2 -85.5 -2.6 24.9 -48.9 41.8 110 117 A I < + 0 0 4 -3,-2.1 27,-0.4 1,-0.2 62,-0.2 -0.642 39.1 172.7 -75.2 123.1 23.0 -48.1 45.0 111 118 A T + 0 0 45 60,-2.3 30,-2.9 -2,-0.5 2,-0.3 0.696 60.9 34.0-103.3 -26.3 19.3 -48.4 44.2 112 119 A H E -cd 141 172A 6 59,-1.8 61,-2.7 28,-0.2 2,-0.4 -0.966 59.4-162.0-133.8 149.6 17.8 -47.9 47.7 113 120 A L E -cd 142 173A 0 28,-2.6 30,-2.5 -2,-0.3 2,-0.5 -0.988 3.8-172.9-134.9 123.1 18.7 -45.9 50.8 114 121 A I E -cd 143 174A 0 59,-2.8 61,-3.0 -2,-0.4 2,-0.4 -0.970 8.5-173.8-116.2 120.5 17.4 -46.6 54.3 115 122 A V E -cd 144 175A 0 28,-3.1 30,-3.3 -2,-0.5 2,-0.4 -0.957 3.9-172.3-119.6 135.5 18.2 -44.1 56.9 116 123 A C E +cd 145 176A 0 59,-2.9 61,-1.9 -2,-0.4 2,-0.4 -0.980 7.6 172.1-130.1 120.1 17.4 -44.5 60.6 117 124 A C E -c 146 0A 0 28,-2.9 30,-1.8 -2,-0.4 31,-0.2 -0.989 30.7-148.2-132.5 126.2 17.9 -41.8 63.2 118 125 A L S S- 0 0 2 -2,-0.4 29,-0.3 59,-0.3 2,-0.3 0.918 88.4 -5.5 -52.9 -46.1 16.8 -41.8 66.8 119 126 A A S S+ 0 0 0 60,-0.2 60,-0.2 27,-0.1 -1,-0.2 -0.954 85.5 95.0-147.2 164.8 16.4 -38.1 66.5 120 127 A G - 0 0 0 -2,-0.3 6,-0.1 -3,-0.1 -1,-0.1 0.609 49.5-166.7 120.7 30.5 17.0 -35.2 64.1 121 128 A V + 0 0 1 -3,-0.1 500,-0.6 4,-0.1 2,-0.3 -0.173 21.0 152.1 -49.8 132.2 13.6 -34.8 62.4 122 129 A D E -J 620 0C 26 402,-0.2 498,-0.2 498,-0.1 4,-0.1 -0.964 42.4-107.7-161.1 150.5 13.8 -32.6 59.3 123 130 A M E S+J 619 0C 9 496,-1.8 496,-2.3 -2,-0.3 2,-0.2 -0.963 114.7 28.8-132.5 114.0 12.0 -32.3 56.1 124 131 A P S S- 0 0 8 0, 0.0 -1,-0.1 0, 0.0 615,-0.1 0.597 111.9-145.7 -65.2 161.0 13.5 -33.3 53.7 125 132 A G > - 0 0 4 -2,-0.2 4,-2.2 613,-0.2 3,-0.4 0.018 28.0 -75.4 -91.9-165.5 15.3 -35.7 56.0 126 133 A A H > S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.762 125.4 60.9 -62.0 -27.8 18.7 -37.3 56.6 127 134 A D H > S+ 0 0 1 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.904 107.4 44.9 -66.7 -40.4 18.0 -39.7 53.7 128 135 A Y H > S+ 0 0 2 -3,-0.4 4,-2.0 2,-0.2 -2,-0.2 0.927 113.8 49.6 -67.0 -45.8 17.8 -36.7 51.4 129 136 A Q H X S+ 0 0 59 -4,-2.2 4,-3.3 1,-0.2 -2,-0.2 0.915 112.4 47.3 -60.1 -44.7 20.9 -35.1 52.9 130 137 A L H X S+ 0 0 0 -4,-2.7 4,-3.0 2,-0.2 6,-0.3 0.865 107.5 56.2 -67.1 -35.0 22.9 -38.3 52.6 131 138 A T H <>S+ 0 0 2 -4,-1.9 5,-2.3 -5,-0.2 4,-0.4 0.922 114.8 39.6 -62.5 -41.3 21.8 -38.7 49.0 132 139 A K H ><5S+ 0 0 104 -4,-2.0 3,-0.6 3,-0.2 -2,-0.2 0.924 116.3 49.8 -72.6 -45.3 23.2 -35.2 48.3 133 140 A L H 3<5S+ 0 0 66 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.882 118.5 38.4 -61.2 -40.4 26.3 -35.7 50.4 134 141 A L T 3<5S- 0 0 1 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.476 105.9-127.9 -89.0 -4.3 27.2 -39.0 48.8 135 142 A D T < 5 + 0 0 118 -3,-0.6 -3,-0.2 -4,-0.4 -4,-0.1 0.911 46.7 172.5 56.8 45.3 26.1 -37.9 45.4 136 143 A L < - 0 0 5 -5,-2.3 -28,-0.1 -6,-0.3 -1,-0.1 -0.277 47.0 -67.9 -76.8 169.4 23.9 -40.9 45.0 137 144 A D > - 0 0 73 -27,-0.4 3,-2.0 -30,-0.3 -1,-0.2 -0.350 42.3-132.0 -57.2 133.8 21.5 -41.4 42.1 138 145 A P T 3 S+ 0 0 64 0, 0.0 471,-0.7 0, 0.0 -1,-0.2 0.764 108.5 56.1 -60.9 -23.4 18.7 -38.8 42.4 139 146 A S T 3 S+ 0 0 42 469,-0.2 468,-0.5 2,-0.1 2,-0.1 0.140 74.1 136.6 -95.3 18.1 16.3 -41.6 41.8 140 147 A V < - 0 0 1 -3,-2.0 2,-0.8 1,-0.1 -28,-0.2 -0.469 62.3-118.8 -63.9 136.6 17.6 -43.7 44.7 141 148 A K E -c 112 0A 47 -30,-2.9 -28,-2.6 -2,-0.1 2,-0.3 -0.737 39.2-159.6 -85.0 111.5 14.5 -45.1 46.5 142 149 A R E -c 113 0A 2 -2,-0.8 2,-0.4 -30,-0.2 -28,-0.2 -0.666 23.2-172.8-101.7 149.1 14.7 -43.8 50.0 143 150 A F E -c 114 0A 1 -30,-2.5 -28,-3.1 -2,-0.3 2,-0.5 -0.996 12.1-165.1-134.6 125.6 13.2 -44.8 53.4 144 151 A M E -c 115 0A 2 -2,-0.4 2,-0.6 -30,-0.2 379,-0.2 -0.962 3.5-171.5-119.9 119.1 13.6 -42.4 56.3 145 152 A F E -c 116 0A 0 -30,-3.3 -28,-2.9 -2,-0.5 2,-0.4 -0.934 4.6-178.0-114.7 115.8 13.0 -43.5 59.9 146 153 A Y E +c 117 0A 1 -2,-0.6 -28,-0.2 375,-0.2 377,-0.2 -0.872 64.8 3.5-110.2 144.8 13.0 -41.0 62.7 147 154 A H S S+ 0 0 4 -30,-1.8 352,-0.2 -2,-0.4 -1,-0.2 0.818 78.1 129.2 55.2 42.8 12.5 -41.9 66.4 148 155 A L - 0 0 4 -31,-0.2 2,-0.2 -3,-0.2 3,-0.2 0.888 51.6-157.1 -87.3 -48.3 12.2 -45.7 66.2 149 156 A G > - 0 0 2 1,-0.1 3,-1.6 211,-0.1 -1,-0.2 -0.658 41.3 -19.1 108.7-163.9 14.7 -46.4 68.9 150 157 A C T 3 S+ 0 0 25 1,-0.3 209,-0.9 -2,-0.2 3,-0.3 0.455 123.5 59.5 -67.5 -5.4 17.0 -49.2 69.8 151 158 A Y T >> S+ 0 0 6 207,-0.3 3,-1.7 -3,-0.2 4,-1.1 0.570 78.2 96.3 -96.0 -9.1 15.2 -52.1 68.0 152 159 A A H <> + 0 0 0 -3,-1.6 4,-2.8 1,-0.3 5,-0.3 0.638 64.2 73.9 -56.2 -20.8 15.7 -50.4 64.7 153 160 A G H 3> S+ 0 0 1 -3,-0.3 4,-1.1 1,-0.2 -1,-0.3 0.920 105.6 39.8 -59.7 -39.8 18.8 -52.3 63.8 154 161 A G H <> S+ 0 0 0 -3,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.870 111.6 58.6 -74.6 -36.4 16.5 -55.2 63.1 155 162 A T H X S+ 0 0 1 -4,-1.1 4,-2.1 1,-0.2 -2,-0.2 0.919 105.8 47.3 -59.3 -47.1 13.9 -53.0 61.5 156 163 A V H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.852 113.3 48.7 -66.7 -32.5 16.2 -51.7 58.8 157 164 A L H X S+ 0 0 0 -4,-1.1 4,-2.6 -5,-0.3 -1,-0.2 0.899 108.9 53.3 -71.8 -39.2 17.4 -55.3 58.0 158 165 A R H X S+ 0 0 1 -4,-2.6 4,-1.3 2,-0.2 -2,-0.2 0.896 114.2 43.1 -60.9 -39.2 13.8 -56.5 57.9 159 166 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 -5,-0.2 3,-0.2 0.953 112.9 50.6 -70.8 -50.7 13.1 -53.7 55.4 160 167 A A H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.855 104.9 59.7 -56.5 -37.0 16.3 -54.2 53.4 161 168 A K H X S+ 0 0 16 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.944 108.9 41.0 -58.6 -50.5 15.6 -58.0 53.1 162 169 A D H X S+ 0 0 5 -4,-1.3 4,-1.4 -3,-0.2 -1,-0.2 0.856 115.7 51.1 -68.2 -35.4 12.3 -57.5 51.3 163 170 A I H X S+ 0 0 0 -4,-2.1 4,-1.0 2,-0.2 3,-0.3 0.970 113.7 43.7 -64.0 -52.8 13.6 -54.7 49.1 164 171 A A H < S+ 0 0 3 -4,-2.9 48,-0.4 1,-0.2 6,-0.3 0.861 116.6 45.8 -61.7 -39.4 16.7 -56.7 48.0 165 172 A E H < S+ 0 0 46 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.708 115.0 45.8 -80.5 -19.9 14.8 -59.9 47.4 166 173 A N H < S+ 0 0 39 -4,-1.4 2,-0.5 -3,-0.3 -1,-0.2 0.529 108.8 58.8 -99.5 -5.6 11.9 -58.4 45.5 167 174 A N S >< S- 0 0 45 -4,-1.0 3,-2.6 -3,-0.2 45,-0.2 -0.893 84.5-132.0-128.4 102.6 14.0 -56.2 43.2 168 175 A K T 3 S+ 0 0 211 -2,-0.5 3,-0.1 1,-0.3 -3,-0.1 -0.254 92.6 7.0 -53.9 126.9 16.5 -57.9 41.0 169 176 A G T 3 S+ 0 0 51 1,-0.3 -1,-0.3 43,-0.2 -58,-0.1 0.340 89.5 153.6 83.0 -7.8 19.8 -56.2 41.3 170 177 A A < - 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