==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 10-JUN-13 3WD8 . COMPND 2 MOLECULE: TYPE III POLYKETIDE SYNTHASE QUINOLONE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CITRUS MICROCARPA; . AUTHOR T.MORI,Y.SHIMOKAWA,T.MATSUI,H.MORITA,I.ABE . 1564 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53887.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1186 75.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 83 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 242 15.5 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 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 . 135 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 166 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 502 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 1.6 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 0 0 4 0 8 4 10 2 4 0 3 5 1 3 0 0 0 0 0 0 0 0 0 4 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 3 3 6 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 . 10 8 4 0 0 4 1 12 3 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 . 4 4 0 0 0 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 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 -1 A G >> 0 0 99 0, 0.0 4,-0.8 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0 -57.5 5.9 24.6 6.4 2 0 A S H 3> + 0 0 18 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.737 360.0 71.5 -77.2 -19.2 8.8 23.6 8.6 3 1 A M H 3> S+ 0 0 52 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.829 94.2 57.2 -59.4 -30.6 6.3 22.2 11.0 4 2 A A H <> S+ 0 0 52 -3,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.928 106.5 46.9 -62.6 -47.1 6.0 19.6 8.3 5 3 A K H X S+ 0 0 89 -4,-0.8 4,-2.6 2,-0.2 -2,-0.2 0.901 112.7 50.1 -57.9 -44.9 9.7 18.9 8.6 6 4 A V H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.909 110.4 49.6 -61.3 -45.3 9.4 18.7 12.3 7 5 A K H X S+ 0 0 80 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.829 111.5 48.1 -67.6 -32.4 6.5 16.3 12.2 8 6 A N H X S+ 0 0 110 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.916 113.9 47.8 -70.7 -44.2 8.3 14.0 9.8 9 7 A F H X S+ 0 0 54 -4,-2.6 4,-1.3 2,-0.2 -2,-0.2 0.925 113.7 47.1 -58.2 -48.3 11.4 14.1 12.0 10 8 A L H < S+ 0 0 2 -4,-2.9 -1,-0.2 1,-0.2 4,-0.2 0.877 113.2 48.1 -62.7 -44.0 9.3 13.4 15.1 11 9 A N H >< S+ 0 0 92 -4,-2.0 3,-1.1 1,-0.2 -1,-0.2 0.895 109.6 53.2 -67.0 -36.9 7.4 10.6 13.4 12 10 A A H 3< S+ 0 0 82 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.772 106.6 52.9 -69.5 -26.0 10.7 9.0 12.2 13 11 A K T 3< S+ 0 0 33 -4,-1.3 171,-1.9 -5,-0.2 -1,-0.2 0.328 85.0 105.3 -99.2 11.5 12.3 9.0 15.7 14 12 A R S < S- 0 0 30 -3,-1.1 2,-0.2 169,-0.2 168,-0.2 -0.512 71.4-119.6 -80.7 155.8 9.4 7.1 17.4 15 13 A S - 0 0 8 166,-1.8 169,-0.1 -2,-0.2 -1,-0.1 -0.584 9.4-135.6 -88.8 157.3 9.8 3.5 18.4 16 14 A K S S+ 0 0 183 -2,-0.2 -1,-0.1 2,-0.1 165,-0.0 0.863 82.4 14.0 -78.8 -40.9 7.5 0.8 17.1 17 15 A G S S- 0 0 2 1,-0.1 -2,-0.1 385,-0.0 2,-0.0 -0.576 94.6 -59.4-126.3-167.9 7.0 -0.9 20.4 18 16 A P - 0 0 11 0, 0.0 211,-0.5 0, 0.0 2,-0.2 -0.252 51.8 -98.4 -79.6 155.0 7.5 -0.6 24.2 19 17 A A E -A 228 0A 0 222,-0.4 222,-2.7 209,-0.2 2,-0.3 -0.492 44.5-169.2 -67.6 135.6 10.6 -0.1 26.1 20 18 A S E -AB 227 240A 2 207,-3.1 207,-2.0 220,-0.3 2,-0.6 -0.923 29.7-110.4-127.4 154.3 12.0 -3.3 27.6 21 19 A I E -AB 226 239A 0 218,-3.1 217,-3.9 -2,-0.3 218,-1.1 -0.756 33.6-178.9 -77.7 120.1 14.7 -4.1 30.1 22 20 A L E - 0 0 3 203,-3.2 214,-0.4 -2,-0.6 2,-0.3 0.595 61.9 -0.2 -99.4 -17.2 17.4 -5.7 28.0 23 21 A A E -A 225 0A 0 202,-0.8 202,-2.2 212,-0.1 2,-0.4 -0.953 53.8-157.7-167.7 154.2 19.9 -6.5 30.8 24 22 A I E +A 224 0A 4 -2,-0.3 2,-0.4 200,-0.2 200,-0.2 -0.991 11.7 178.3-138.7 126.7 20.4 -6.2 34.6 25 23 A G E -A 223 0A 3 198,-2.5 198,-2.7 -2,-0.4 2,-0.3 -0.977 7.4-165.9-125.1 146.2 23.7 -6.2 36.5 26 24 A T E -A 222 0A 19 -2,-0.4 2,-0.3 196,-0.2 196,-0.2 -0.873 5.1-176.6-126.7 162.7 24.3 -5.8 40.3 27 25 A A E -A 221 0A 2 194,-1.9 194,-1.8 -2,-0.3 80,-0.0 -0.992 5.6-172.3-155.5 156.1 27.3 -5.1 42.5 28 26 A N - 0 0 36 -2,-0.3 192,-0.1 192,-0.2 44,-0.1 -0.943 34.3 -94.3-143.7 159.2 28.4 -4.8 46.1 29 27 A P - 0 0 6 0, 0.0 44,-0.1 0, 0.0 190,-0.1 -0.366 43.4-110.3 -65.7 157.0 31.4 -3.7 48.2 30 28 A P S S+ 0 0 125 0, 0.0 2,-0.5 0, 0.0 43,-0.1 0.831 89.5 87.2 -63.6 -36.5 33.8 -6.6 49.4 31 29 A T - 0 0 59 41,-0.4 41,-1.7 1,-0.0 2,-0.4 -0.546 60.6-159.0 -83.6 120.5 33.1 -6.6 53.1 32 30 A C E -I 71 0B 48 -2,-0.5 2,-0.5 39,-0.2 39,-0.2 -0.761 1.8-162.5 -93.2 137.0 30.2 -8.7 54.3 33 31 A F E -I 70 0B 19 37,-2.8 37,-2.0 -2,-0.4 2,-0.4 -0.972 11.1-145.9-120.6 118.0 28.5 -8.0 57.7 34 32 A N E >> -I 69 0B 66 -2,-0.5 3,-1.1 35,-0.2 4,-0.8 -0.704 11.9-137.3 -88.6 133.7 26.4 -10.8 59.2 35 33 A Q G >4 S+ 0 0 9 33,-1.7 3,-0.8 -2,-0.4 -1,-0.1 0.825 102.4 65.2 -59.6 -30.4 23.5 -9.5 61.2 36 34 A S G 34 S+ 0 0 76 32,-0.5 -1,-0.3 1,-0.3 4,-0.3 0.917 113.1 33.6 -57.8 -39.4 24.2 -12.1 63.9 37 35 A D G <> S+ 0 0 94 -3,-1.1 4,-2.1 1,-0.1 3,-0.3 0.531 97.3 92.9 -89.2 -6.5 27.4 -10.2 64.6 38 36 A Y H S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.879 112.8 50.7 -56.5 -34.5 25.0 -5.4 67.2 40 38 A D H > S+ 0 0 88 -3,-0.3 4,-1.2 -4,-0.3 5,-0.2 0.936 113.8 43.5 -67.1 -48.1 28.4 -6.5 68.8 41 39 A F H X S+ 0 0 25 -4,-2.1 4,-3.0 2,-0.2 5,-0.3 0.957 115.8 48.7 -57.7 -51.9 30.4 -4.8 66.1 42 40 A Y H X S+ 0 0 0 -4,-3.0 4,-1.2 1,-0.2 -2,-0.2 0.931 113.3 42.5 -60.7 -52.7 28.3 -1.6 66.1 43 41 A F H <>S+ 0 0 0 -4,-2.3 5,-3.0 -5,-0.2 6,-0.3 0.727 119.6 46.3 -70.9 -18.8 28.2 -0.9 69.8 44 42 A R H ><5S+ 0 0 105 -4,-1.2 3,-2.1 -3,-0.3 -2,-0.2 0.903 108.6 51.3 -85.5 -47.1 31.9 -1.8 70.2 45 43 A V H 3<5S+ 0 0 17 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.746 113.0 48.4 -67.3 -18.6 33.3 0.2 67.3 46 44 A T T 3<5S- 0 0 2 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.162 113.1-117.2-104.6 12.5 31.4 3.2 68.5 47 45 A D T < 5S+ 0 0 136 -3,-2.1 -3,-0.2 1,-0.1 3,-0.2 0.863 79.4 123.1 54.3 44.2 32.6 2.9 72.2 48 46 A C > < + 0 0 0 -5,-3.0 3,-1.8 -6,-0.2 -4,-0.2 0.091 15.3 122.7-125.3 25.9 29.0 2.4 73.3 49 47 A E T 3 S+ 0 0 107 -6,-0.3 -1,-0.1 1,-0.3 -5,-0.1 0.669 71.4 63.1 -67.0 -16.2 29.1 -1.0 75.1 50 48 A H T 3 S+ 0 0 138 1,-0.2 2,-3.0 -3,-0.2 3,-0.3 0.745 78.0 88.9 -77.1 -20.9 27.7 0.6 78.3 51 49 A K <> + 0 0 24 -3,-1.8 4,-2.4 1,-0.2 5,-0.2 -0.396 54.4 157.8 -73.5 68.2 24.5 1.6 76.4 52 50 A T H > + 0 0 90 -2,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.906 66.9 46.7 -69.8 -40.3 23.0 -1.8 77.5 53 51 A E H > S+ 0 0 139 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.938 115.0 47.2 -63.0 -47.0 19.3 -0.9 77.1 54 52 A L H > S+ 0 0 3 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.881 112.6 50.1 -64.5 -38.2 19.9 0.7 73.8 55 53 A K H X S+ 0 0 38 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.875 107.3 52.6 -70.5 -36.8 22.0 -2.3 72.6 56 54 A D H X S+ 0 0 114 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.926 110.3 51.3 -60.6 -41.4 19.3 -4.7 73.7 57 55 A K H X S+ 0 0 101 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.955 111.3 44.8 -59.2 -48.6 16.9 -2.6 71.6 58 56 A F H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.878 110.4 55.1 -67.1 -35.4 19.1 -2.7 68.5 59 57 A K H X S+ 0 0 75 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.930 108.8 48.8 -63.0 -42.6 19.7 -6.5 69.0 60 58 A R H X S+ 0 0 135 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.898 108.8 52.9 -63.1 -39.8 15.9 -7.0 69.0 61 59 A I H < S+ 0 0 53 -4,-2.3 4,-0.2 1,-0.2 -2,-0.2 0.929 112.1 45.5 -65.4 -37.6 15.6 -4.9 65.9 62 60 A C H ><>S+ 0 0 5 -4,-2.5 3,-1.2 1,-0.2 5,-0.5 0.901 109.4 54.2 -70.7 -37.3 18.2 -7.0 64.1 63 61 A D H 3<5S+ 0 0 91 -4,-2.5 3,-0.5 1,-0.3 -1,-0.2 0.890 115.7 39.6 -63.6 -37.2 16.7 -10.3 65.2 64 62 A R T 3<5S+ 0 0 149 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.349 95.8 87.7 -91.8 4.7 13.3 -9.2 63.8 65 63 A S T < 5S- 0 0 8 -3,-1.2 244,-0.3 -4,-0.2 -1,-0.2 0.625 81.6-139.1 -82.4 -18.9 14.8 -7.6 60.7 66 64 A A T 5 + 0 0 48 -3,-0.5 2,-0.5 -4,-0.4 271,-0.2 0.810 61.9 131.1 54.1 29.2 14.9 -10.7 58.4 67 65 A V < + 0 0 7 -5,-0.5 -1,-0.2 1,-0.1 267,-0.2 -0.972 30.4 174.1-107.8 123.1 18.3 -9.3 57.3 68 66 A K - 0 0 132 266,-2.2 -33,-1.7 -2,-0.5 -32,-0.5 0.760 64.5 -5.2-100.8 -32.0 20.9 -12.0 57.4 69 67 A K E -I 34 0B 30 265,-1.7 -1,-0.4 -35,-0.2 2,-0.3 -0.982 57.1-166.9-161.4 155.8 23.9 -10.1 55.8 70 68 A R E -I 33 0B 2 -37,-2.0 -37,-2.8 -2,-0.3 2,-0.5 -0.938 21.3-126.7-141.0 157.9 24.8 -6.8 54.2 71 69 A Y E -I 32 0B 48 265,-0.5 148,-2.9 148,-0.4 2,-0.3 -0.961 34.3-178.7-112.6 121.8 27.7 -5.4 52.2 72 70 A L - 0 0 12 -41,-1.7 -41,-0.4 -2,-0.5 123,-0.0 -0.935 36.8-158.9-125.3 142.0 29.1 -2.1 53.5 73 71 A H S S+ 0 0 20 -2,-0.3 2,-1.8 1,-0.1 5,-0.2 0.727 81.1 91.1 -81.5 -25.5 31.8 0.4 52.6 74 72 A V + 0 0 13 4,-0.1 -1,-0.1 -43,-0.1 2,-0.1 -0.499 63.2 164.9 -77.6 90.4 31.8 1.5 56.3 75 73 A T > - 0 0 25 -2,-1.8 4,-2.3 1,-0.1 5,-0.1 -0.327 54.9-101.8 -98.0 177.4 34.5 -0.8 57.6 76 74 A E H > S+ 0 0 52 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.835 124.2 53.9 -69.0 -34.9 36.5 -0.8 60.7 77 75 A E H > S+ 0 0 135 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.951 109.9 46.9 -62.0 -49.8 39.4 0.6 58.8 78 76 A V H > S+ 0 0 24 1,-0.2 4,-1.5 -5,-0.2 -2,-0.2 0.892 112.3 50.2 -59.5 -41.6 37.2 3.5 57.5 79 77 A L H < S+ 0 0 0 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.827 110.8 49.2 -69.8 -31.6 35.9 4.1 61.0 80 78 A K H < S+ 0 0 131 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.906 111.8 48.2 -70.7 -41.2 39.5 4.2 62.5 81 79 A E H < S+ 0 0 131 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.766 119.3 41.4 -69.9 -23.6 40.6 6.6 59.8 82 80 A N >< + 0 0 44 -4,-1.5 3,-2.0 -5,-0.2 -1,-0.3 -0.606 61.2 167.6-127.5 75.7 37.6 8.8 60.4 83 81 A P G > + 0 0 78 0, 0.0 3,-2.1 0, 0.0 4,-0.4 0.708 69.9 76.9 -62.3 -21.1 36.9 9.1 64.2 84 82 A S G > S+ 0 0 33 1,-0.3 3,-0.8 2,-0.2 6,-0.3 0.783 86.0 64.5 -59.3 -26.8 34.5 12.0 63.6 85 83 A M G < S+ 0 0 5 -3,-2.0 117,-0.3 1,-0.2 -1,-0.3 0.700 97.4 55.9 -67.0 -17.6 32.0 9.3 62.4 86 84 A R G < S+ 0 0 70 -3,-2.1 2,-0.6 -4,-0.2 -1,-0.2 0.510 93.0 71.2-101.5 -3.6 31.9 7.8 65.9 87 85 A S S X S- 0 0 67 -3,-0.8 3,-2.1 -4,-0.4 -1,-0.1 -0.947 91.0-116.9-113.4 117.5 30.9 10.8 67.9 88 86 A Y T 3 S+ 0 0 30 -2,-0.6 -2,-0.1 1,-0.3 113,-0.1 -0.209 95.4 8.3 -54.1 134.9 27.3 11.8 67.4 89 87 A N T 3 S+ 0 0 99 1,-0.2 -1,-0.3 174,-0.2 175,-0.1 0.429 91.0 142.3 71.9 3.2 26.9 15.3 65.8 90 88 A A < - 0 0 20 -3,-2.1 2,-0.7 -6,-0.3 -1,-0.2 -0.407 67.4 -94.5 -69.1 144.5 30.7 15.6 65.1 91 89 A P S S+ 0 0 80 0, 0.0 172,-0.2 0, 0.0 -1,-0.1 -0.541 71.6 136.8 -62.1 111.1 31.6 17.4 61.9 92 90 A S > + 0 0 2 170,-2.1 4,-2.4 -2,-0.7 171,-0.2 0.346 29.4 105.4-138.9 1.8 32.1 14.5 59.5 93 91 A L H > S+ 0 0 0 169,-2.5 4,-2.7 1,-0.2 5,-0.3 0.896 80.0 54.5 -58.1 -44.2 30.3 15.5 56.2 94 92 A D H > S+ 0 0 60 168,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.924 111.0 45.5 -58.2 -44.0 33.6 16.2 54.4 95 93 A A H > S+ 0 0 25 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.955 112.6 49.7 -64.0 -48.7 35.0 12.7 55.1 96 94 A R H X S+ 0 0 3 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.897 112.7 48.2 -56.5 -42.3 31.7 10.9 54.2 97 95 A Q H X S+ 0 0 9 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.865 105.4 58.8 -65.9 -39.0 31.6 12.9 50.9 98 96 A A H X S+ 0 0 66 -4,-2.3 4,-0.9 -5,-0.3 -2,-0.2 0.931 109.8 43.1 -59.4 -41.7 35.2 12.0 50.2 99 97 A L H >X S+ 0 0 31 -4,-2.3 4,-3.0 1,-0.2 3,-0.5 0.962 116.2 48.9 -66.7 -43.1 34.3 8.3 50.4 100 98 A L H 3X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.895 103.1 56.6 -63.8 -45.0 31.1 8.8 48.4 101 99 A I H 3< S+ 0 0 31 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.1 0.785 118.3 37.3 -61.5 -28.0 32.5 10.8 45.5 102 100 A E H S+ 0 0 3 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.857 117.7 53.1 -71.0 -25.3 30.6 5.9 40.5 106 104 A K H X S+ 0 0 87 -4,-1.1 4,-2.5 2,-0.2 -2,-0.2 0.955 109.9 44.6 -69.8 -50.7 32.9 2.9 41.0 107 105 A L H X S+ 0 0 3 -4,-3.4 4,-2.1 1,-0.2 -1,-0.2 0.860 115.2 50.9 -59.2 -35.7 30.3 0.6 42.5 108 106 A G H X S+ 0 0 0 -4,-1.7 4,-2.8 -5,-0.3 -1,-0.2 0.863 106.7 54.3 -70.1 -34.7 28.0 1.8 39.7 109 107 A K H X S+ 0 0 79 -4,-2.0 4,-3.0 2,-0.2 5,-0.2 0.948 106.9 50.8 -62.9 -46.3 30.7 1.0 37.2 110 108 A E H X S+ 0 0 91 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.958 114.8 42.1 -58.6 -48.5 30.9 -2.5 38.4 111 109 A A H X S+ 0 0 0 -4,-2.1 4,-1.4 1,-0.2 112,-0.4 0.876 114.4 52.7 -67.5 -34.3 27.1 -3.1 38.2 112 110 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.928 106.5 52.3 -65.3 -42.4 27.0 -1.3 34.8 113 111 A A H X S+ 0 0 40 -4,-3.0 4,-2.5 1,-0.3 5,-0.2 0.880 107.4 51.0 -64.2 -40.1 29.8 -3.5 33.3 114 112 A K H X S+ 0 0 121 -4,-1.7 4,-2.0 -5,-0.2 -1,-0.3 0.892 112.0 49.4 -62.8 -34.8 28.0 -6.7 34.3 115 113 A A H X S+ 0 0 0 -4,-1.4 4,-2.2 -5,-0.2 -2,-0.2 0.912 111.0 48.3 -69.7 -41.8 24.9 -5.2 32.6 116 114 A I H X S+ 0 0 18 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.876 109.5 52.0 -68.2 -37.2 26.8 -4.3 29.4 117 115 A K H < S+ 0 0 181 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.944 111.9 46.3 -64.9 -45.8 28.4 -7.7 29.1 118 116 A E H < S+ 0 0 74 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.920 111.4 53.9 -59.5 -42.1 25.0 -9.5 29.4 119 117 A W H < S- 0 0 5 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.903 91.2-157.1 -61.7 -47.4 23.7 -7.0 26.9 120 118 A G < + 0 0 43 -4,-2.6 -1,-0.1 1,-0.3 -3,-0.1 0.160 46.3 118.6 94.9 -16.8 26.4 -7.8 24.4 121 119 A Q S S- 0 0 30 -5,-0.2 -1,-0.3 1,-0.1 2,-0.1 -0.285 72.6 -90.5 -80.7 163.2 26.3 -4.5 22.4 122 120 A P > - 0 0 65 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.505 31.7-122.2 -69.7 146.9 29.1 -2.0 21.9 123 121 A L G > S+ 0 0 57 1,-0.3 3,-2.2 2,-0.2 30,-0.3 0.781 106.8 74.2 -55.5 -32.5 29.2 0.8 24.5 124 122 A S G 3 S+ 0 0 70 1,-0.3 -1,-0.3 28,-0.1 28,-0.0 0.665 85.2 65.3 -61.8 -13.6 28.9 3.3 21.6 125 123 A K G < S+ 0 0 91 -3,-1.8 2,-0.6 61,-0.1 62,-0.3 0.430 74.9 104.3 -88.4 -4.9 25.2 2.4 21.3 126 124 A I < + 0 0 3 -3,-2.2 27,-0.3 1,-0.2 62,-0.2 -0.747 40.6 168.1 -77.1 118.3 24.4 3.8 24.7 127 125 A T + 0 0 48 60,-2.4 30,-3.5 -2,-0.6 2,-0.4 0.670 57.4 43.1-106.1 -25.6 22.7 7.1 24.1 128 126 A H E -cd 157 188A 3 59,-1.9 61,-3.1 28,-0.2 2,-0.5 -0.975 56.4-166.4-131.2 135.9 21.4 8.0 27.5 129 127 A L E -cd 158 189A 0 28,-2.7 30,-2.5 -2,-0.4 2,-0.5 -0.989 5.3-179.6-121.0 124.6 22.7 7.8 31.0 130 128 A V E -cd 159 190A 1 59,-2.6 61,-3.0 -2,-0.5 2,-0.6 -0.982 9.6-173.2-117.1 113.5 20.5 8.2 34.1 131 129 A F E -cd 160 191A 0 28,-3.5 30,-3.1 -2,-0.5 2,-0.5 -0.938 2.5-174.1-112.9 116.5 22.5 7.9 37.3 132 130 A S E +cd 161 192A 2 59,-3.5 61,-2.3 -2,-0.6 2,-0.4 -0.932 6.8 175.7-111.0 129.2 20.6 7.8 40.6 133 131 A A E -c 162 0A 0 28,-1.9 30,-3.0 -2,-0.5 31,-0.2 -0.998 33.6-142.8-135.0 135.7 22.5 7.9 44.0 134 132 A M S S- 0 0 14 59,-0.5 2,-0.3 -2,-0.4 60,-0.1 0.893 85.9 -6.5 -54.6 -43.4 21.3 8.0 47.6 135 133 A A S S+ 0 0 1 58,-0.4 60,-0.2 1,-0.1 -1,-0.2 -0.973 83.9 87.8-155.7 163.4 24.3 10.3 48.5 136 134 A G - 0 0 2 -2,-0.3 -1,-0.1 1,-0.1 6,-0.1 0.666 48.6-162.6 116.8 30.4 27.5 12.0 47.4 137 135 A V + 0 0 8 -3,-0.1 515,-0.7 4,-0.1 2,-0.3 -0.129 26.3 152.9 -47.9 123.6 26.3 15.3 45.8 138 136 A D E -J 651 0C 5 417,-0.2 513,-0.2 513,-0.1 4,-0.1 -0.983 42.4-105.3-156.4 148.3 29.2 16.6 43.7 139 137 A I E S+J 650 0C 3 511,-1.6 511,-2.4 -2,-0.3 2,-0.2 -0.984 113.1 26.2-126.4 118.8 29.7 18.8 40.6 140 138 A P S S- 0 0 16 0, 0.0 630,-0.1 0, 0.0 510,-0.1 0.704 110.3-146.0 -67.5 164.1 30.3 17.3 38.1 141 139 A G > - 0 0 4 415,-0.3 4,-1.6 -2,-0.2 3,-0.2 -0.013 26.7 -79.6 -98.9-163.3 28.6 14.2 39.5 142 140 A A H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.760 118.9 67.4 -68.1 -24.4 28.9 10.4 39.4 143 141 A D H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.952 104.0 41.5 -63.5 -47.5 27.2 10.3 36.0 144 142 A L H > S+ 0 0 6 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.947 112.5 55.2 -64.1 -44.3 30.1 12.0 34.3 145 143 A R H X S+ 0 0 97 -4,-1.6 4,-2.6 1,-0.3 -1,-0.2 0.875 107.6 50.8 -54.7 -41.6 32.6 9.9 36.3 146 144 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.3 0.897 106.5 53.9 -62.1 -45.3 30.8 6.8 35.1 147 145 A M H X>S+ 0 0 5 -4,-2.1 5,-1.9 1,-0.2 4,-1.8 0.906 112.5 44.2 -57.6 -40.1 31.1 8.0 31.5 148 146 A N H <5S+ 0 0 93 -4,-2.4 -2,-0.2 3,-0.2 -1,-0.2 0.943 113.0 50.2 -70.1 -43.7 34.8 8.4 31.9 149 147 A L H <5S+ 0 0 77 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.804 121.2 34.8 -65.0 -30.4 35.3 5.0 33.7 150 148 A L H <5S- 0 0 23 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.691 105.1-124.2 -96.0 -22.7 33.3 3.2 31.0 151 149 A G T <5 + 0 0 45 -4,-1.8 -3,-0.2 -5,-0.3 2,-0.1 0.927 44.3 174.4 74.1 43.6 34.4 5.2 28.0 152 150 A L < - 0 0 12 -5,-1.9 -1,-0.1 -6,-0.2 -28,-0.1 -0.507 45.5 -81.7 -74.2 157.1 30.9 6.0 27.0 153 151 A E > - 0 0 84 -30,-0.3 3,-2.3 -27,-0.3 -1,-0.1 -0.353 33.5-127.8 -56.8 137.3 30.6 8.5 24.0 154 152 A P T 3 S+ 0 0 41 0, 0.0 486,-2.4 0, 0.0 -1,-0.1 0.697 108.1 65.2 -60.7 -13.8 30.9 12.1 25.2 155 153 A S T 3 S+ 0 0 62 484,-0.2 483,-0.4 2,-0.1 2,-0.2 0.264 71.3 123.2 -95.8 10.0 27.7 12.7 23.3 156 154 A V S < S- 0 0 1 -3,-2.3 2,-1.1 484,-0.1 -28,-0.2 -0.528 70.2-119.6 -68.9 140.3 25.6 10.5 25.7 157 155 A K E -c 128 0A 38 -30,-3.5 -28,-2.7 -2,-0.2 2,-0.3 -0.734 38.8-162.7 -83.4 102.2 22.7 12.4 27.2 158 156 A R E -c 129 0A 0 -2,-1.1 2,-0.4 -30,-0.2 -28,-0.2 -0.627 14.8-171.7 -92.5 148.3 23.5 12.1 30.9 159 157 A L E -c 130 0A 1 -30,-2.5 -28,-3.5 -2,-0.3 2,-0.4 -0.974 6.4-160.0-142.8 120.6 21.1 12.7 33.8 160 158 A M E -c 131 0A 1 -2,-0.4 2,-0.4 -30,-0.2 -28,-0.2 -0.880 7.1-175.9-104.9 128.2 22.2 12.8 37.4 161 159 A I E -c 132 0A 0 -30,-3.1 -28,-1.9 -2,-0.4 2,-0.4 -0.819 5.1-174.7-129.4 94.7 19.7 12.3 40.3 162 160 A Y E -c 133 0A 5 -2,-0.4 392,-0.4 392,-0.4 -28,-0.2 -0.727 66.1 -13.5 -89.2 128.4 21.1 12.7 43.8 163 161 A S S S+ 0 0 4 -30,-3.0 367,-0.2 -2,-0.4 -1,-0.2 0.806 75.1 144.5 60.0 41.1 18.9 12.0 46.9 164 162 A Q - 0 0 5 -3,-0.4 369,-0.2 -31,-0.2 2,-0.1 0.821 65.8-101.6 -75.1 -32.5 15.4 11.8 45.2 165 163 A G > - 0 0 7 1,-0.1 3,-2.4 367,-0.1 -1,-0.2 -0.259 39.2 -72.9 113.5 153.2 14.3 9.0 47.6 166 164 A C T > S+ 0 0 17 1,-0.3 3,-2.3 2,-0.2 210,-0.3 0.692 118.9 74.4 -61.3 -23.0 14.0 5.3 47.0 167 165 A F T >> S+ 0 0 0 1,-0.3 4,-2.3 207,-0.2 3,-1.7 0.625 72.2 90.1 -60.6 -12.7 10.9 5.4 44.8 168 166 A I H <> + 0 0 4 -3,-2.4 4,-3.3 1,-0.3 5,-0.5 0.835 68.3 77.0 -51.2 -30.4 13.5 6.6 42.2 169 167 A G H <> S+ 0 0 0 -3,-2.3 4,-0.6 1,-0.2 -1,-0.3 0.861 108.9 25.9 -47.0 -42.1 13.8 2.9 41.5 170 168 A G H <> S+ 0 0 0 -3,-1.7 4,-2.2 -4,-0.2 -1,-0.2 0.841 118.0 59.7 -89.5 -39.7 10.5 3.1 39.6 171 169 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.942 105.5 49.3 -58.9 -48.4 10.7 6.8 38.6 172 170 A A H X S+ 0 0 0 -4,-3.3 4,-2.9 1,-0.2 -1,-0.2 0.911 107.6 55.0 -57.2 -40.7 13.9 6.4 36.7 173 171 A I H X S+ 0 0 2 -4,-0.6 4,-3.0 -5,-0.5 -1,-0.2 0.939 106.6 50.7 -64.3 -38.4 12.5 3.4 34.8 174 172 A R H X S+ 0 0 6 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.937 110.6 48.9 -62.0 -42.7 9.5 5.4 33.6 175 173 A C H X S+ 0 0 1 -4,-2.2 4,-3.4 1,-0.2 -1,-0.2 0.938 110.6 51.1 -63.0 -41.5 11.9 8.1 32.4 176 174 A A H X S+ 0 0 0 -4,-2.9 4,-3.6 2,-0.2 5,-0.3 0.931 107.1 54.7 -60.7 -44.0 13.9 5.5 30.7 177 175 A K H X S+ 0 0 6 -4,-3.0 4,-3.5 1,-0.2 5,-0.3 0.958 112.1 42.5 -52.9 -50.4 10.7 4.2 29.1 178 176 A D H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.930 113.6 51.9 -66.3 -39.9 10.0 7.6 27.7 179 177 A F H < S+ 0 0 2 -4,-3.4 4,-0.4 1,-0.2 -1,-0.2 0.937 116.9 40.9 -62.4 -41.7 13.6 8.2 26.6 180 178 A A H >< S+ 0 0 1 -4,-3.6 3,-0.9 -5,-0.2 6,-0.3 0.920 115.8 47.9 -73.8 -39.2 13.6 4.9 24.8 181 179 A E H 3< S+ 0 0 1 -4,-3.5 -166,-1.8 -5,-0.3 -1,-0.2 0.808 113.5 46.2 -80.0 -22.3 10.1 5.2 23.3 182 180 A N T 3< S+ 0 0 0 -4,-2.7 2,-0.4 -5,-0.3 -1,-0.3 0.453 111.0 58.1 -96.3 -0.3 10.5 8.7 22.0 183 181 A N S X S- 0 0 20 -3,-0.9 3,-2.2 -4,-0.4 45,-0.2 -0.853 79.2-139.1-136.2 99.5 13.9 8.0 20.5 184 182 A A T 3 S+ 0 0 54 -171,-1.9 3,-0.1 -2,-0.4 -169,-0.1 -0.287 91.6 12.3 -53.3 129.2 14.4 5.2 17.9 185 183 A G T 3 S+ 0 0 52 43,-0.3 -1,-0.3 1,-0.3 -58,-0.1 0.278 90.6 147.1 88.1 -11.0 17.6 3.4 18.6 186 184 A A < - 0 0 3 -3,-2.2 2,-0.5 -6,-0.3 42,-0.5 -0.307 29.7-166.3 -65.0 135.3 18.1 4.9 22.0 187 185 A R - 0 0 13 -62,-0.3 -60,-2.4 40,-0.1 -59,-1.9 -0.978 7.8-156.8-125.1 119.1 19.8 2.7 24.6 188 186 A V E -dE 128 226A 0 38,-2.8 38,-2.6 -2,-0.5 2,-0.7 -0.845 6.3-157.2-103.0 117.3 19.5 4.0 28.1 189 187 A L E -dE 129 225A 0 -61,-3.1 -59,-2.6 -2,-0.6 2,-0.5 -0.844 14.8-169.2 -87.2 118.6 21.9 3.0 30.8 190 188 A V E -dE 130 224A 0 34,-2.8 34,-2.4 -2,-0.7 2,-0.5 -0.956 4.1-172.1-113.1 122.0 20.2 3.4 34.1 191 189 A V E -dE 131 223A 0 -61,-3.0 -59,-3.5 -2,-0.5 2,-0.5 -0.943 14.7-171.5-123.4 127.1 22.4 3.2 37.2 192 190 A F E +dE 132 222A 0 30,-2.8 30,-2.0 -2,-0.5 2,-0.4 -0.970 10.0 175.2-109.3 117.7 21.5 3.1 40.9 193 191 A S E - E 0 221A 0 -61,-2.3 2,-0.6 -2,-0.5 -59,-0.5 -0.896 7.4-179.1-124.8 101.7 24.5 3.3 43.2 194 192 A D E + E 0 220A 3 26,-2.3 26,-1.8 -2,-0.4 2,-0.4 -0.898 7.4 175.8-114.1 112.3 23.4 3.5 46.8 195 193 A I - 0 0 0 -2,-0.6 3,-0.4 24,-0.2 24,-0.1 -0.957 15.8-158.7-117.0 130.1 25.9 3.8 49.6 196 194 A M > + 0 0 12 -2,-0.4 3,-1.8 1,-0.2 4,-0.4 0.141 54.8 115.8-101.5 21.4 24.6 4.3 53.0 197 195 A N G > + 0 0 3 1,-0.3 3,-1.2 2,-0.2 -1,-0.2 0.775 67.1 67.1 -68.3 -20.5 27.6 5.8 54.8 198 196 A M G 3 S+ 0 0 3 -3,-0.4 67,-2.9 1,-0.3 -1,-0.3 0.694 96.6 57.2 -72.2 -13.9 25.8 9.1 55.5 199 197 A Y G < S+ 0 0 11 -3,-1.8 2,-0.5 65,-0.1 -1,-0.3 0.539 78.9 109.5 -93.9 -7.6 23.4 7.3 57.9 200 198 A F < + 0 0 4 -3,-1.2 2,-0.3 -4,-0.4 65,-0.1 -0.564 41.0 152.7 -74.2 121.4 26.1 5.8 60.2 201 199 A H - 0 0 7 -2,-0.5 -115,-0.1 9,-0.1 -116,-0.1 -0.974 52.3 -89.5-141.3 160.6 26.1 7.4 63.6 202 200 A E - 0 0 34 -2,-0.3 2,-0.1 -117,-0.3 8,-0.1 -0.403 60.7 -98.4 -58.5 134.9 27.0 6.6 67.2 203 201 A P - 0 0 0 0, 0.0 2,-0.4 0, 0.0 -115,-0.1 -0.410 48.1-174.5 -62.8 136.7 23.9 5.1 68.8 204 202 A Q > - 0 0 49 3,-0.4 3,-1.4 -2,-0.1 7,-0.2 -0.998 33.0-142.2-138.3 135.6 22.0 7.7 70.9 205 203 A E T 3 S+ 0 0 109 -2,-0.4 3,-0.3 1,-0.3 -1,-0.1 0.789 106.2 56.7 -64.9 -24.9 19.0 7.3 73.2 206 204 A A T 3 S+ 0 0 81 1,-0.2 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