==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER POLYKETIDE SYNTHASE 16-SEP-99 1QLV . COMPND 2 MOLECULE: PYRONE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GERBERA HYBRIDA; . AUTHOR J.-L.FERRER,J.M.JEZ,M.E.BOWMAN,J.SCHRODER,J.P.NOEL . 754 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25981.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 557 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 14.7 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 . 4 0.5 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 . 55 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 239 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 1 0 2 0 0 3 3 3 0 2 0 4 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 2 4 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 PARALLEL BRIDGES PER LADDER . 4 7 2 0 0 0 4 2 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 . 7 0 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 18 A A 0 0 54 0, 0.0 169,-0.2 0, 0.0 166,-0.1 0.000 360.0 360.0 360.0-120.4 27.1 42.9 66.0 2 19 A Q - 0 0 60 1,-0.5 3,-0.1 164,-0.3 168,-0.0 -0.073 360.0 -37.9-126.1-147.1 30.8 42.6 66.7 3 20 A G S S- 0 0 55 1,-0.2 -1,-0.5 -2,-0.1 3,-0.1 0.210 97.7 -26.5 -68.9-155.1 33.7 40.5 65.4 4 21 A L S S- 0 0 45 1,-0.1 211,-0.3 210,-0.1 -1,-0.2 -0.215 73.3 -94.8 -61.6 143.2 33.2 36.8 64.5 5 22 A A - 0 0 0 222,-0.4 222,-3.4 209,-0.1 2,-0.4 -0.348 51.4-156.7 -51.7 130.4 30.5 34.6 66.0 6 23 A T E -AB 213 226A 3 207,-2.6 207,-2.6 220,-0.2 2,-0.5 -0.975 18.3-130.2-126.7 129.9 32.4 32.8 68.8 7 24 A I E +AB 212 225A 0 218,-2.4 217,-2.7 -2,-0.4 218,-0.9 -0.697 31.1 172.2 -74.1 121.2 31.7 29.5 70.6 8 25 A L E + 0 0 4 203,-3.4 214,-0.5 -2,-0.5 2,-0.3 0.499 59.5 5.7-112.7 -12.3 31.8 30.4 74.3 9 26 A A E -A 211 0A 0 202,-0.9 202,-1.8 212,-0.1 2,-0.3 -0.964 56.6-164.1-162.8 149.9 30.6 27.1 75.9 10 27 A I E -A 210 0A 4 -2,-0.3 2,-0.4 200,-0.2 200,-0.2 -0.979 5.2-177.5-146.1 140.1 29.7 23.6 75.0 11 28 A G E -A 209 0A 3 198,-2.7 198,-2.5 -2,-0.3 2,-0.3 -0.972 5.9-164.1-128.6 144.6 27.8 20.8 76.8 12 29 A T E +A 208 0A 22 -2,-0.4 2,-0.3 196,-0.2 196,-0.2 -0.954 7.5 177.7-129.7 150.0 27.1 17.2 75.9 13 30 A A E -A 207 0A 6 194,-2.5 194,-2.6 -2,-0.3 84,-0.1 -0.961 4.0-173.5-144.0 158.6 24.6 14.6 77.2 14 31 A T - 0 0 37 -2,-0.3 192,-0.2 192,-0.2 44,-0.1 -0.955 39.3 -87.9-144.5 161.3 23.6 11.1 76.3 15 32 A P - 0 0 7 0, 0.0 44,-0.1 0, 0.0 190,-0.1 -0.353 39.9-123.4 -63.6 155.8 20.9 8.6 77.5 16 33 A P S S+ 0 0 126 0, 0.0 2,-0.6 0, 0.0 43,-0.1 0.782 87.0 91.8 -72.8 -28.8 22.1 6.6 80.5 17 34 A N - 0 0 63 41,-0.3 41,-3.1 2,-0.0 2,-0.3 -0.582 60.6-171.8 -75.4 110.6 21.6 3.1 78.8 18 35 A C E -I 57 0B 53 -2,-0.6 2,-0.4 39,-0.3 39,-0.2 -0.779 9.2-160.7-104.9 147.0 24.8 2.1 77.1 19 36 A V E -I 56 0B 20 37,-2.2 37,-1.6 -2,-0.3 2,-0.3 -0.981 19.4-128.4-134.8 125.3 25.4 -0.9 74.8 20 37 A A E >> -I 55 0B 42 -2,-0.4 3,-1.9 35,-0.2 4,-0.8 -0.500 15.1-141.5 -67.9 126.8 28.7 -2.5 73.9 21 38 A Q H >> S+ 0 0 7 33,-3.0 3,-1.2 -2,-0.3 4,-0.6 0.878 101.6 65.3 -56.7 -36.7 29.0 -2.7 70.1 22 39 A A H 34 S+ 0 0 83 32,-0.5 -1,-0.3 1,-0.3 4,-0.2 0.714 110.5 36.2 -55.8 -27.0 30.6 -6.1 70.6 23 40 A D H <> S+ 0 0 90 -3,-1.9 4,-2.8 1,-0.1 -1,-0.3 0.415 92.3 94.8-105.8 -4.6 27.3 -7.3 72.1 24 41 A Y H S+ 0 0 51 2,-0.2 4,-1.7 -4,-0.2 5,-0.2 0.953 116.6 45.8 -61.6 -50.8 23.3 -10.5 69.9 27 44 A Y H X S+ 0 0 47 -4,-2.8 4,-2.5 1,-0.2 5,-0.3 0.940 116.2 47.5 -55.4 -47.4 21.2 -7.9 71.7 28 45 A Y H X S+ 0 0 0 -4,-3.8 4,-2.1 -5,-0.2 -2,-0.2 0.956 114.1 41.8 -63.8 -55.4 19.7 -6.8 68.4 29 46 A F H <>S+ 0 0 0 -4,-2.8 5,-3.2 -5,-0.2 6,-0.4 0.736 116.0 52.1 -69.3 -21.6 18.7 -10.2 66.9 30 47 A R H ><5S+ 0 0 129 -4,-1.7 3,-1.0 -5,-0.3 -1,-0.2 0.908 110.7 44.6 -81.1 -42.2 17.5 -11.5 70.3 31 48 A V H 3<5S+ 0 0 6 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.857 116.5 47.0 -70.1 -30.8 15.2 -8.5 71.0 32 49 A T T 3<5S- 0 0 9 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.444 108.9-129.4 -87.6 4.6 13.8 -8.6 67.5 33 50 A K T < 5 + 0 0 137 -3,-1.0 3,-0.2 1,-0.1 -3,-0.2 0.904 66.2 136.1 50.9 46.1 13.5 -12.4 67.9 34 51 A S > < + 0 0 0 -5,-3.2 3,-2.0 1,-0.2 -4,-0.2 0.007 17.4 129.4-113.0 28.8 15.3 -12.8 64.6 35 52 A E T 3 + 0 0 81 -6,-0.4 -1,-0.2 1,-0.3 6,-0.1 0.833 62.7 62.4 -50.8 -46.3 17.5 -15.6 66.0 36 53 A H T 3 S+ 0 0 144 1,-0.2 2,-1.7 -3,-0.2 3,-0.4 0.687 82.5 84.6 -59.8 -16.3 16.8 -18.0 63.1 37 54 A M <> + 0 0 31 -3,-2.0 4,-4.0 1,-0.2 5,-0.2 -0.264 51.8 151.0 -84.9 55.6 18.5 -15.5 60.8 38 55 A V H > + 0 0 84 -2,-1.7 4,-3.1 2,-0.2 -1,-0.2 0.877 69.3 50.2 -53.9 -43.8 21.9 -16.9 61.6 39 56 A D H > S+ 0 0 91 -3,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.991 116.8 39.3 -57.6 -59.5 23.3 -16.0 58.2 40 57 A L H > S+ 0 0 13 1,-0.3 4,-3.0 2,-0.2 -2,-0.2 0.864 113.7 56.5 -60.0 -37.9 22.1 -12.4 58.4 41 58 A K H X S+ 0 0 17 -4,-4.0 4,-2.3 2,-0.2 -1,-0.3 0.925 108.1 47.8 -59.0 -43.0 23.0 -12.4 62.0 42 59 A E H X S+ 0 0 117 -4,-3.1 4,-2.0 -5,-0.2 -2,-0.2 0.940 110.8 51.7 -61.1 -44.2 26.5 -13.3 60.9 43 60 A K H X S+ 0 0 95 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.904 109.3 49.6 -55.2 -46.4 26.3 -10.5 58.3 44 61 A F H X S+ 0 0 0 -4,-3.0 4,-3.0 1,-0.2 -1,-0.2 0.866 105.6 56.8 -66.2 -37.0 25.3 -8.0 61.0 45 62 A K H X S+ 0 0 79 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.925 106.5 50.4 -61.4 -39.7 28.1 -9.1 63.3 46 63 A R H X S+ 0 0 163 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.933 110.6 49.1 -63.1 -43.6 30.6 -8.3 60.5 47 64 A I H X S+ 0 0 22 -4,-2.0 4,-0.9 1,-0.2 -2,-0.2 0.935 110.7 49.7 -59.5 -45.3 29.0 -4.9 60.0 48 65 A C H >< S+ 0 0 8 -4,-3.0 3,-0.8 1,-0.2 5,-0.5 0.924 109.8 53.4 -61.1 -39.3 29.2 -4.2 63.8 49 66 A E H >< S+ 0 0 147 -4,-2.5 3,-0.9 1,-0.2 -1,-0.2 0.932 109.3 46.1 -57.1 -53.6 32.8 -5.2 63.8 50 67 A K H 3< S+ 0 0 73 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.530 88.8 88.4 -71.4 -8.2 33.9 -2.9 61.0 51 68 A T T << S- 0 0 4 -4,-0.9 244,-0.3 -3,-0.8 -1,-0.2 0.806 84.7-138.2 -64.9 -25.7 32.0 0.2 62.4 52 69 A A < + 0 0 47 -3,-0.9 2,-0.4 -4,-0.4 271,-0.1 0.794 63.4 129.0 69.2 25.6 35.0 1.3 64.5 53 70 A I - 0 0 11 -5,-0.5 -1,-0.3 -4,-0.1 267,-0.2 -0.954 39.1-176.7-111.1 127.7 32.4 1.9 67.2 54 71 A K - 0 0 128 266,-2.5 -33,-3.0 -2,-0.4 -32,-0.5 0.760 66.9 -5.3 -98.4 -33.0 32.8 0.5 70.8 55 72 A K E -I 20 0B 41 265,-1.7 -1,-0.4 -35,-0.3 2,-0.3 -0.994 54.3-157.8-156.6 160.8 29.6 1.6 72.4 56 73 A R E -I 19 0B 5 -37,-1.6 -37,-2.2 -2,-0.3 2,-0.4 -0.989 18.5-131.6-138.1 144.5 26.5 3.6 71.9 57 74 A Y E -I 18 0B 46 265,-0.4 148,-2.5 148,-0.4 2,-0.4 -0.840 30.0-168.8 -93.7 132.1 24.0 5.3 74.3 58 75 A L - 0 0 10 -41,-3.1 -41,-0.3 -2,-0.4 123,-0.1 -0.976 30.8-165.7-133.9 127.7 20.4 4.5 73.5 59 76 A A S S+ 0 0 30 -2,-0.4 2,-0.4 -44,-0.1 -1,-0.1 0.746 75.4 92.3 -72.7 -26.6 17.1 6.0 74.7 60 77 A L - 0 0 11 -43,-0.1 2,-0.3 4,-0.1 -2,-0.1 -0.577 65.2-166.0 -68.6 121.9 15.3 3.0 73.1 61 78 A T > - 0 0 47 -2,-0.4 4,-2.1 1,-0.1 3,-0.2 -0.764 30.4-119.0-110.0 160.0 15.0 0.2 75.8 62 79 A E H > S+ 0 0 105 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.831 114.6 53.4 -67.8 -27.1 14.1 -3.4 75.3 63 80 A D H > S+ 0 0 117 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.851 106.2 52.2 -80.0 -22.7 11.0 -3.1 77.4 64 81 A Y H > S+ 0 0 47 -3,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.922 113.1 48.6 -65.8 -40.7 9.8 -0.2 75.3 65 82 A L H < S+ 0 0 0 -4,-2.1 7,-0.3 2,-0.2 6,-0.2 0.926 110.2 45.9 -60.5 -50.7 10.3 -2.5 72.4 66 83 A Q H < S+ 0 0 88 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.696 114.9 52.3 -74.2 -11.1 8.6 -5.5 73.8 67 84 A E H < S+ 0 0 145 -4,-0.9 -1,-0.2 -5,-0.2 -2,-0.2 0.701 120.0 32.8 -87.4 -28.4 5.8 -3.0 74.7 68 85 A N S >< S+ 0 0 37 -4,-1.5 3,-2.1 -3,-0.2 4,-0.3 -0.533 75.4 169.3-128.4 68.4 5.6 -1.7 71.2 69 86 A P G >> + 0 0 59 0, 0.0 3,-1.9 0, 0.0 4,-1.0 0.705 64.4 73.0 -60.3 -27.0 6.4 -4.8 69.2 70 87 A T G 34 S+ 0 0 42 1,-0.3 5,-0.2 2,-0.2 6,-0.2 0.783 87.2 66.5 -62.4 -20.8 5.5 -3.4 65.8 71 88 A M G <4 S+ 0 0 0 -3,-2.1 -1,-0.3 1,-0.2 117,-0.3 0.803 101.6 50.2 -64.5 -26.3 8.7 -1.3 66.0 72 89 A C T <4 S+ 0 0 16 -3,-1.9 116,-0.3 -4,-0.3 -1,-0.2 0.784 86.7 102.4 -80.3 -32.5 10.5 -4.7 65.8 73 90 A E S < S- 0 0 90 -4,-1.0 115,-0.9 1,-0.1 3,-0.3 -0.183 86.8-118.8 -51.5 148.6 8.5 -5.8 62.8 74 91 A F S S- 0 0 67 1,-0.3 -1,-0.1 113,-0.2 2,-0.1 0.389 100.5 -9.6 -78.8 2.8 10.7 -5.5 59.6 75 92 A M S S+ 0 0 96 -5,-0.2 -1,-0.3 173,-0.0 -4,-0.1 -0.158 89.9 126.0 158.4 117.1 8.0 -3.1 58.5 76 93 A A S S- 0 0 19 -3,-0.3 2,-0.3 -6,-0.2 0, 0.0 -0.857 70.8 -67.1-167.8 157.0 4.6 -2.5 60.3 77 94 A P S S+ 0 0 58 0, 0.0 172,-0.3 0, 0.0 -7,-0.1 -0.477 70.4 135.5 -68.2 122.2 3.0 0.7 61.5 78 95 A S > + 0 0 1 170,-2.7 4,-2.1 -2,-0.3 5,-0.2 0.257 28.7 108.5-148.7 3.9 5.0 2.0 64.4 79 96 A L H > S+ 0 0 0 169,-2.0 4,-3.6 1,-0.2 5,-0.3 0.909 79.7 56.8 -61.7 -40.1 5.4 5.8 64.0 80 97 A N H > S+ 0 0 34 1,-0.2 4,-2.7 168,-0.2 -1,-0.2 0.947 108.7 46.6 -54.5 -49.8 3.1 6.5 66.9 81 98 A A H > S+ 0 0 9 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.885 115.0 46.3 -59.8 -40.6 5.2 4.5 69.3 82 99 A R H X S+ 0 0 1 -4,-2.1 4,-3.0 1,-0.2 5,-0.3 0.939 112.9 48.8 -70.4 -43.7 8.4 6.1 68.0 83 100 A Q H X S+ 0 0 6 -4,-3.6 4,-2.8 2,-0.2 5,-0.4 0.908 105.0 60.2 -57.3 -41.4 6.9 9.6 68.2 84 101 A D H < S+ 0 0 91 -4,-2.7 4,-0.5 -5,-0.3 -1,-0.2 0.885 113.3 38.1 -57.1 -39.9 5.7 8.8 71.7 85 102 A L H X S+ 0 0 27 -4,-1.5 4,-2.4 -3,-0.2 3,-0.4 0.956 121.9 38.9 -67.9 -58.6 9.3 8.3 72.7 86 103 A V H X S+ 0 0 1 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.759 102.5 65.7 -82.4 -23.6 11.1 11.0 70.7 87 104 A V H < S+ 0 0 39 -4,-2.8 -1,-0.2 -5,-0.3 -3,-0.1 0.893 119.1 28.2 -66.2 -31.9 8.7 13.9 71.0 88 105 A T H > S+ 0 0 93 -4,-0.5 4,-1.5 -3,-0.4 -2,-0.2 0.851 122.2 51.9 -86.1 -42.4 9.4 13.9 74.7 89 106 A G H X S+ 0 0 16 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.823 99.5 59.4 -73.1 -33.5 13.0 12.5 74.7 90 107 A V H X S+ 0 0 3 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.955 111.4 38.9 -65.7 -50.5 14.6 14.8 72.2 91 108 A P H > S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.870 116.6 52.2 -68.7 -30.5 14.0 18.1 74.1 92 109 A M H X S+ 0 0 70 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.944 112.3 44.7 -69.1 -45.7 14.7 16.4 77.5 93 110 A L H X S+ 0 0 9 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.933 114.9 49.8 -60.3 -41.9 18.0 15.0 76.3 94 111 A G H X S+ 0 0 0 -4,-2.3 4,-2.5 -5,-0.3 -2,-0.2 0.879 106.6 54.6 -64.2 -36.4 18.7 18.4 74.7 95 112 A K H X S+ 0 0 60 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.941 104.6 55.6 -61.9 -41.7 17.8 20.2 78.0 96 113 A E H X S+ 0 0 83 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.929 111.1 43.3 -58.0 -43.8 20.3 18.0 79.7 97 114 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 1,-0.2 112,-0.2 0.895 111.6 54.3 -70.3 -35.7 23.1 19.1 77.4 98 115 A A H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.847 101.7 56.9 -68.2 -33.0 22.0 22.8 77.5 99 116 A V H X S+ 0 0 50 -4,-2.4 4,-3.0 2,-0.2 -1,-0.2 0.949 108.5 48.7 -61.1 -43.7 22.2 23.0 81.3 100 117 A K H X S+ 0 0 114 -4,-1.2 4,-2.5 -5,-0.2 -2,-0.2 0.886 112.1 47.6 -62.3 -41.8 25.8 21.9 81.0 101 118 A A H X S+ 0 0 0 -4,-1.9 4,-2.8 2,-0.2 -1,-0.2 0.959 114.4 46.2 -65.8 -45.1 26.6 24.5 78.4 102 119 A I H X S+ 0 0 14 -4,-3.0 4,-3.3 1,-0.2 -2,-0.2 0.913 111.1 53.1 -66.9 -38.4 24.9 27.3 80.4 103 120 A D H < S+ 0 0 115 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.950 111.1 45.6 -58.7 -46.3 26.6 26.2 83.5 104 121 A E H < S+ 0 0 75 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.937 112.9 51.9 -61.7 -41.2 30.0 26.3 81.7 105 122 A W H < S- 0 0 9 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.942 89.1-162.4 -56.8 -52.5 28.9 29.7 80.3 106 123 A G < + 0 0 60 -4,-3.3 -1,-0.1 1,-0.3 -3,-0.1 0.196 45.5 114.7 88.6 -10.9 28.1 31.0 83.7 107 124 A L S S- 0 0 28 -5,-0.2 -1,-0.3 1,-0.1 -2,-0.1 -0.444 77.6 -75.9 -87.9 163.7 25.9 33.9 82.6 108 125 A P > - 0 0 71 0, 0.0 3,-2.3 0, 0.0 4,-0.1 -0.330 30.4-130.1 -62.7 138.3 22.1 34.3 83.3 109 126 A K G > S+ 0 0 91 1,-0.3 3,-2.4 2,-0.2 30,-0.3 0.804 105.5 71.7 -45.0 -41.5 19.7 32.2 81.2 110 127 A S G 3 S+ 0 0 89 1,-0.3 -1,-0.3 28,-0.1 28,-0.0 0.630 85.5 65.4 -56.7 -19.5 17.9 35.4 80.6 111 128 A K G < S+ 0 0 113 -3,-2.3 2,-0.7 61,-0.1 62,-0.4 0.493 72.7 106.8 -87.0 -3.4 20.7 36.6 78.3 112 129 A I < + 0 0 3 -3,-2.4 27,-0.3 1,-0.2 62,-0.2 -0.668 42.1 173.6 -78.8 116.1 20.0 33.9 75.7 113 130 A T + 0 0 49 60,-2.0 30,-2.7 -2,-0.7 2,-0.3 0.715 59.3 33.0 -97.1 -24.6 18.4 35.8 72.9 114 131 A H E -cd 143 174A 6 59,-1.6 61,-3.3 28,-0.2 2,-0.5 -0.993 59.8-160.6-137.2 140.0 18.1 33.1 70.2 115 132 A L E -cd 144 175A 0 28,-2.9 30,-2.1 -2,-0.3 2,-0.6 -0.986 1.5-169.6-121.6 122.1 17.6 29.3 70.3 116 133 A I E -cd 145 176A 0 59,-3.2 61,-3.2 -2,-0.5 2,-0.6 -0.957 9.9-170.7-104.0 116.4 18.4 27.0 67.4 117 134 A F E -cd 146 177A 0 28,-2.3 30,-2.7 -2,-0.6 2,-0.4 -0.929 6.5-175.7-104.1 123.2 17.0 23.6 68.1 118 135 A C E +cd 147 178A 0 59,-4.3 61,-2.4 -2,-0.6 2,-0.3 -0.968 13.1 144.5-124.9 133.8 18.1 20.9 65.7 119 136 A T - 0 0 0 28,-2.2 31,-1.9 -2,-0.4 61,-0.1 -0.949 37.8-157.9-150.8 169.0 17.0 17.2 65.4 120 137 A T S S+ 0 0 3 59,-0.4 2,-0.7 29,-0.3 60,-0.1 0.212 75.0 90.1-124.0 -0.2 16.4 14.4 62.9 121 138 A A S S- 0 0 2 58,-0.4 -31,-0.1 1,-0.1 -1,-0.1 -0.860 92.7 -39.0-116.9 100.2 14.1 12.4 65.3 122 139 A G - 0 0 2 -2,-0.7 27,-0.4 -3,-0.1 2,-0.3 0.091 54.5-127.3 80.2 167.1 10.4 13.1 65.2 123 140 A V + 0 0 1 502,-0.2 502,-0.5 25,-0.1 2,-0.3 -0.963 24.2 171.8-146.6 155.7 8.4 16.3 64.9 124 141 A D E -J 624 0C 14 -2,-0.3 500,-0.2 404,-0.1 4,-0.2 -0.980 33.5 -99.6-158.6 157.1 5.6 17.9 66.9 125 142 A M E S+J 623 0C 3 498,-1.6 498,-2.0 -2,-0.3 2,-0.2 -0.976 115.2 38.0-126.1 120.7 3.6 21.1 67.1 126 143 A P S S- 0 0 8 0, 0.0 617,-0.1 0, 0.0 403,-0.0 0.551 113.2-128.0 -65.2 156.4 4.5 23.0 69.3 127 144 A G > - 0 0 9 -2,-0.2 4,-1.9 615,-0.1 3,-0.5 -0.065 20.5 -94.0 -78.8 177.2 8.1 22.0 68.4 128 145 A A H > S+ 0 0 6 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.728 124.0 63.2 -59.7 -24.6 11.0 20.7 70.4 129 146 A D H > S+ 0 0 11 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.908 102.5 46.9 -67.8 -45.2 12.1 24.3 70.6 130 147 A Y H > S+ 0 0 17 -3,-0.5 4,-1.8 1,-0.2 -2,-0.2 0.959 112.1 50.7 -59.3 -52.5 9.0 25.3 72.5 131 148 A Q H X S+ 0 0 43 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.893 108.6 53.4 -54.4 -43.1 9.5 22.4 74.9 132 149 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 6,-0.3 0.896 105.4 50.3 -61.4 -46.2 13.1 23.3 75.5 133 150 A V H X>S+ 0 0 9 -4,-2.1 5,-1.9 1,-0.2 4,-1.2 0.874 113.6 48.4 -67.9 -24.7 12.4 26.9 76.5 134 151 A K H <5S+ 0 0 111 -4,-1.8 3,-0.3 2,-0.2 -2,-0.2 0.949 111.4 48.6 -76.0 -45.6 9.8 25.6 78.9 135 152 A L H <5S+ 0 0 53 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.878 122.3 34.7 -55.3 -42.1 12.2 22.9 80.3 136 153 A L H <5S- 0 0 12 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.585 105.3-122.0 -91.4 -12.5 15.0 25.5 80.8 137 154 A G T <5 + 0 0 45 -4,-1.2 -3,-0.2 -3,-0.3 -4,-0.1 0.891 48.9 172.5 65.5 40.1 12.8 28.5 81.7 138 155 A L < - 0 0 8 -5,-1.9 -28,-0.1 -6,-0.3 -1,-0.1 -0.351 45.6 -74.5 -69.7 163.1 14.2 30.5 78.8 139 156 A S > - 0 0 36 -27,-0.3 3,-2.4 -30,-0.3 -1,-0.1 -0.344 35.3-131.1 -60.1 133.7 12.7 33.9 78.0 140 157 A P T 3 S+ 0 0 70 0, 0.0 473,-1.3 0, 0.0 -1,-0.1 0.799 109.1 54.0 -52.6 -28.4 9.3 33.7 76.3 141 158 A S T 3 S+ 0 0 42 471,-0.2 470,-0.4 2,-0.1 -2,-0.1 0.209 76.2 133.2 -97.9 16.8 10.5 36.1 73.8 142 159 A V < - 0 0 2 -3,-2.4 2,-0.6 1,-0.1 -28,-0.2 -0.432 63.8-116.2 -62.5 140.4 13.6 34.1 72.8 143 160 A K E -c 114 0A 35 -30,-2.7 -28,-2.9 -2,-0.1 2,-0.3 -0.732 36.2-152.6 -86.2 118.7 13.9 33.9 69.0 144 161 A R E -c 115 0A 11 -2,-0.6 2,-0.4 -30,-0.2 -28,-0.2 -0.707 22.9-171.6-106.5 147.0 13.6 30.3 67.9 145 162 A Y E -c 116 0A 7 -30,-2.1 -28,-2.3 -2,-0.3 2,-0.9 -0.933 15.0-162.0-130.9 96.4 14.9 28.4 64.9 146 163 A M E -c 117 0A 10 -2,-0.4 2,-0.8 -30,-0.2 381,-0.3 -0.811 5.7-171.1 -97.8 104.0 13.3 24.9 64.8 147 164 A L E +c 118 0A 6 -30,-2.7 -28,-2.2 -2,-0.9 3,-0.3 -0.846 11.4 179.8 -97.5 96.1 15.3 22.7 62.5 148 165 A Y + 0 0 6 -2,-0.8 -28,-0.2 377,-0.4 379,-0.1 -0.710 58.9 8.0-100.7 156.0 13.5 19.4 62.0 149 166 A Q S S+ 0 0 7 -27,-0.4 -29,-0.3 -2,-0.2 -1,-0.2 0.831 82.7 147.9 46.9 47.2 14.5 16.3 59.9 150 167 A Q - 0 0 30 -31,-1.9 3,-0.3 -3,-0.3 -30,-0.2 0.904 30.5-162.4 -87.6 -47.7 17.9 17.8 59.4 151 168 A G > - 0 0 0 1,-0.2 3,-2.4 2,-0.1 4,-0.2 -0.275 39.1 -30.7 96.6 179.8 20.4 15.0 59.1 152 169 A X T 3 S+ 0 0 11 1,-0.3 209,-0.8 2,-0.1 3,-0.3 0.541 127.7 49.8 -60.1 -13.2 24.0 14.2 59.3 153 170 A A T >> S+ 0 0 6 -3,-0.3 3,-1.6 207,-0.3 4,-1.1 0.525 81.2 95.2-104.0 1.4 25.3 17.5 58.0 154 171 A A H <> + 0 0 1 -3,-2.4 4,-2.7 1,-0.3 5,-0.3 0.621 64.8 77.2 -76.5 -8.9 23.3 19.7 60.3 155 172 A G H 3> S+ 0 0 1 -3,-0.3 4,-0.8 1,-0.2 -1,-0.3 0.847 104.0 40.6 -61.2 -30.0 26.0 20.1 62.9 156 173 A G H <> S+ 0 0 0 -3,-1.6 4,-2.9 2,-0.2 -2,-0.2 0.850 109.0 61.1 -82.6 -34.1 27.5 22.5 60.3 157 174 A T H X S+ 0 0 9 -4,-1.1 4,-2.6 1,-0.2 5,-0.3 0.960 103.2 49.1 -55.9 -52.8 24.1 23.9 59.5 158 175 A V H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.886 112.0 49.3 -58.6 -36.6 23.5 25.2 63.1 159 176 A L H X S+ 0 0 0 -4,-0.8 4,-2.5 -5,-0.3 -1,-0.2 0.955 110.6 50.2 -65.7 -44.7 27.0 26.8 63.1 160 177 A R H X S+ 0 0 1 -4,-2.9 4,-1.1 1,-0.2 -2,-0.2 0.916 116.0 41.8 -60.3 -40.9 26.3 28.5 59.8 161 178 A L H X S+ 0 0 1 -4,-2.6 4,-2.0 -5,-0.2 3,-0.3 0.925 112.7 52.9 -71.7 -43.7 23.0 29.8 61.1 162 179 A A H X S+ 0 0 0 -4,-2.9 4,-2.7 -5,-0.3 5,-0.4 0.890 102.7 61.6 -55.5 -40.9 24.3 30.8 64.6 163 180 A K H X S+ 0 0 22 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.926 107.8 40.3 -54.4 -48.2 27.0 32.7 62.9 164 181 A D H X S+ 0 0 4 -4,-1.1 4,-2.0 -3,-0.3 -1,-0.2 0.860 115.1 51.0 -75.0 -34.2 24.7 35.2 61.1 165 182 A L H X S+ 0 0 0 -4,-2.0 4,-1.1 2,-0.2 -2,-0.2 0.973 115.0 42.9 -64.7 -46.4 22.3 35.6 64.1 166 183 A A H < S+ 0 0 0 -4,-2.7 48,-0.4 1,-0.2 6,-0.4 0.887 117.3 45.8 -65.9 -42.0 25.1 36.3 66.4 167 184 A E H < S+ 0 0 26 -4,-2.2 -1,-0.2 -5,-0.4 -2,-0.2 0.797 114.9 45.6 -76.3 -24.8 26.9 38.7 64.1 168 185 A N H < S+ 0 0 37 -4,-2.0 2,-0.6 1,-0.2 -1,-0.2 0.629 105.4 65.7 -92.5 -8.6 23.9 40.6 62.9 169 186 A N S >< S- 0 0 35 -4,-1.1 3,-2.5 -5,-0.2 45,-0.2 -0.876 85.8-129.0-119.3 102.4 22.4 41.1 66.4 170 187 A K T 3 S- 0 0 179 -2,-0.6 -3,-0.1 1,-0.3 45,-0.1 -0.197 89.8 -3.1 -48.4 120.9 24.5 43.3 68.8 171 188 A G T 3 S+ 0 0 40 1,-0.2 -1,-0.3 -5,-0.2 2,-0.2 0.632 94.1 149.7 72.0 13.1 25.0 41.5 72.1 172 189 A S < - 0 0 4 -3,-2.5 42,-0.5 -6,-0.4 2,-0.5 -0.472 33.5-154.5 -76.7 150.1 22.9 38.5 71.1 173 190 A R - 0 0 6 -62,-0.4 -60,-2.0 -2,-0.2 -59,-1.6 -0.984 9.3-152.8-129.8 123.0 23.7 35.1 72.6 174 191 A V E -dE 114 212A 0 38,-2.9 38,-2.8 -2,-0.5 2,-0.6 -0.808 3.5-153.5 -99.9 131.3 22.6 32.1 70.7 175 192 A L E -dE 115 211A 0 -61,-3.3 -59,-3.2 -2,-0.4 2,-0.5 -0.944 12.3-163.8-103.5 121.4 21.8 28.7 72.2 176 193 A I E -dE 116 210A 0 34,-2.1 34,-1.9 -2,-0.6 2,-0.5 -0.918 8.6-179.5-100.2 122.0 22.4 25.8 69.8 177 194 A V E +dE 117 209A 0 -61,-3.2 -59,-4.3 -2,-0.5 2,-0.5 -0.969 9.0 177.9-127.7 120.7 20.9 22.5 70.7 178 195 A C E +dE 118 208A 0 30,-2.3 30,-2.1 -2,-0.5 2,-0.5 -0.964 13.2 173.4-108.9 117.3 21.3 19.4 68.6 179 196 A S E - E 0 207A 0 -61,-2.4 2,-0.4 -2,-0.5 -58,-0.4 -0.974 6.1-174.4-131.1 130.2 19.6 16.4 70.1 180 197 A E E - E 0 206A 2 26,-3.0 26,-1.6 -2,-0.5 2,-0.5 -0.956 14.7-178.9-130.3 132.4 19.2 13.0 68.5 181 198 A I > - 0 0 3 -2,-0.4 3,-1.1 24,-0.2 24,-0.1 -0.958 16.3-155.3-129.7 115.9 17.4 9.8 69.4 182 199 A T G > S+ 0 0 14 -2,-0.5 3,-1.5 1,-0.3 4,-0.5 0.338 70.9 99.5 -74.5 1.4 17.8 7.0 66.9 183 200 A A G > S+ 0 0 0 1,-0.3 3,-0.7 2,-0.2 -1,-0.3 0.762 72.6 64.7 -60.6 -28.5 14.6 5.2 67.9 184 201 A I G < S+ 0 0 5 -3,-1.1 67,-2.7 1,-0.2 -1,-0.3 0.793 108.7 42.8 -63.1 -23.2 12.8 6.8 64.9 185 202 A L G < S+ 0 0 14 -3,-1.5 -1,-0.2 65,-0.2 -2,-0.2 0.430 83.9 120.7-104.7 -5.0 15.1 4.7 62.7 186 203 A F < + 0 0 8 -3,-0.7 2,-0.3 -4,-0.5 65,-0.1 -0.429 34.1 162.4 -62.8 135.2 15.1 1.4 64.6 187 204 A H - 0 0 2 9,-0.1 -113,-0.2 -2,-0.1 -115,-0.2 -0.969 38.5-107.1-148.8 154.2 13.9 -1.6 62.5 188 205 A G - 0 0 5 -115,-0.9 2,-0.2 -116,-0.3 -159,-0.1 -0.291 51.3 -87.1 -74.1 164.0 14.1 -5.4 62.7 189 206 A P + 0 0 1 0, 0.0 2,-0.3 0, 0.0 -115,-0.1 -0.554 48.9 178.9 -80.1 138.8 16.4 -7.3 60.3 190 207 A N > - 0 0 44 3,-0.4 3,-1.1 -2,-0.2 7,-0.2 -0.997 33.3-107.1-141.2 141.7 15.1 -8.2 56.9 191 208 A E T 3 S+ 0 0 123 -2,-0.3 -1,-0.2 1,-0.2 -154,-0.0 0.828 105.2 15.7 -29.2 -93.9 16.6 -10.0 53.9 192 209 A N T 3 S+ 0 0 119 1,-0.2 2,-0.9 2,-0.1 -1,-0.2 0.285 103.2 92.6 -85.2 17.9 17.3 -7.6 51.0 193 210 A H <> + 0 0 93 -3,-1.1 4,-0.8 1,-0.2 -3,-0.4 -0.669 44.7 144.8-104.2 77.3 17.0 -4.5 53.1 194 211 A L H > + 0 0 85 -2,-0.9 4,-2.8 2,-0.2 5,-0.2 0.815 59.8 59.2 -91.2 -31.8 20.6 -4.0 54.1 195 212 A D H > S+ 0 0 58 1,-0.2 4,-1.7 2,-0.2 59,-0.2 0.957 108.4 49.9 -62.4 -43.1 21.1 -0.3 54.2 196 213 A S H > S+ 0 0 19 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.908 110.9 50.4 -57.6 -38.9 18.4 -0.2 56.8 197 214 A L H >X S+ 0 0 2 -4,-0.8 4,-0.6 1,-0.2 3,-0.6 0.880 104.4 56.4 -68.1 -36.1 20.3 -2.9 58.6 198 215 A V H >X S+ 0 0 28 -4,-2.8 3,-1.1 1,-0.2 4,-0.6 0.880 102.5 57.6 -63.4 -31.2 23.6 -1.1 58.4 199 216 A A H >X S+ 0 0 0 -4,-1.7 4,-1.4 1,-0.2 3,-0.6 0.801 94.4 64.1 -66.7 -30.1 21.8 1.8 60.2 200 217 A Q H << S+ 0 0 4 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.693 111.1 39.5 -65.5 -17.4 21.0 -0.5 63.1 201 218 A A H << S+ 0 0 0 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.2 0.538 115.4 51.8-103.1 -11.7 24.7 -0.8 63.7 202 219 A L H << S+ 0 0 8 -3,-0.6 122,-2.8 -4,-0.6 2,-0.3 0.787 86.6 75.5 -98.3 -41.7 25.7 2.9 63.0 203 220 A F B < +k 324 0D 3 -4,-1.4 2,-0.2 120,-0.2 122,-0.2 -0.683 46.2 177.3 -98.9 137.1 23.7 5.4 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48.7 -58.4 -43.7 -9.2 39.2 62.9 678 316 B D H X S+ 0 0 58 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.882 111.1 49.8 -65.8 -35.4 -12.2 40.7 64.7 679 317 B Q H X S+ 0 0 36 -4,-2.3 4,-3.9 -5,-0.2 5,-0.4 0.941 110.9 48.3 -67.9 -45.2 -10.5 40.5 68.1 680 318 B V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 6,-0.2 0.931 113.1 49.1 -58.2 -43.2 -7.3 42.1 66.8 681 319 B E H <>S+ 0 0 21 -4,-2.2 5,-2.7 -5,-0.2 4,-0.4 0.886 115.8 44.0 -61.6 -43.7 -9.5 44.8 65.3 682 320 B R H ><5S+ 0 0 126 -4,-2.4 3,-1.2 3,-0.2 -2,-0.2 0.967 115.0 45.6 -65.4 -57.6 -11.4 45.3 68.5 683 321 B K H 3<5S+ 0 0 67 -4,-3.9 -2,-0.2 1,-0.3 -3,-0.2 0.841 119.9 40.6 -66.4 -27.0 -8.4 45.2 70.9 684 322 B L T 3<5S- 0 0 3 -4,-2.3 -1,-0.3 -5,-0.4 -2,-0.2 0.514 106.4-128.3 -96.2 1.5 -6.4 47.6 68.7 685 323 B N T < 5 - 0 0 134 -3,-1.2 -3,-0.2 -4,-0.4 2,-0.2 0.905 40.8-175.4 56.0 46.3 -9.5 49.7 68.0 686 324 B L < - 0 0 14 -5,-2.7 -1,-0.2 -6,-0.2 5,-0.1 -0.451 32.0-106.6 -74.4 141.8 -8.9 49.5 64.2 687 325 B K > - 0 0 131 -2,-0.2 3,-2.1 1,-0.1 4,-0.3 -0.341 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