==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 13-OCT-99 1D6F . COMPND 2 MOLECULE: CHALCONE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MEDICAGO SATIVA; . AUTHOR J.M.JEZ,J.L.FERRER,M.E.BOWMAN,R.A.DIXON,J.P.NOEL . 389 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17033.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 281 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 13.4 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 21 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.5 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 1 0 0 2 2 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 1 1 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 PARALLEL BRIDGES PER LADDER . 1 1 1 1 0 0 1 2 1 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 . 2 0 0 0 0 0 0 1 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 M 0 0 229 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -46.2 58.2 72.6 82.3 2 2 A V - 0 0 118 1,-0.0 2,-0.7 3,-0.0 3,-0.1 -0.618 360.0-140.1 -83.1 133.2 56.3 71.4 79.3 3 3 A S > - 0 0 42 -2,-0.3 4,-1.5 1,-0.2 5,-0.1 -0.833 13.8-171.0 -92.9 116.2 54.0 73.9 77.5 4 4 A V H > S+ 0 0 110 -2,-0.7 4,-3.2 2,-0.2 5,-0.2 0.855 88.7 59.7 -73.7 -31.6 50.7 72.4 76.4 5 5 A S H > S+ 0 0 100 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.939 106.8 46.8 -57.4 -47.3 49.9 75.6 74.5 6 6 A E H > S+ 0 0 143 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.879 112.8 48.5 -61.7 -40.0 53.1 75.0 72.4 7 7 A I H X S+ 0 0 79 -4,-1.5 4,-1.4 2,-0.2 -2,-0.2 0.953 111.8 50.0 -65.5 -48.4 52.3 71.4 71.8 8 8 A R H X S+ 0 0 62 -4,-3.2 4,-1.1 1,-0.2 3,-0.4 0.915 110.9 48.2 -58.8 -42.9 48.7 72.2 70.8 9 9 A K H < S+ 0 0 165 -4,-2.4 3,-0.4 1,-0.3 -1,-0.2 0.907 115.5 44.9 -65.5 -39.5 49.8 74.9 68.3 10 10 A A H < S+ 0 0 57 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.677 111.2 55.1 -73.0 -24.6 52.4 72.6 66.8 11 11 A Q H < S+ 0 0 90 -4,-1.4 171,-2.6 -3,-0.4 -1,-0.2 0.656 93.1 79.6 -86.4 -22.4 50.0 69.7 66.6 12 12 A R S < S- 0 0 127 -4,-1.1 169,-0.2 -3,-0.4 168,-0.2 -0.524 72.3-121.6 -93.7 159.8 47.1 71.2 64.6 13 13 A A - 0 0 13 166,-1.0 169,-0.1 -2,-0.2 -1,-0.1 -0.282 13.1-143.6 -87.5 174.3 46.6 71.8 60.9 14 14 A E + 0 0 176 167,-0.1 -1,-0.1 2,-0.1 165,-0.1 0.835 65.2 46.7-107.8 -48.7 45.8 75.2 59.4 15 15 A G S S- 0 0 20 1,-0.2 3,-0.1 3,-0.0 -2,-0.1 -0.265 90.5 -65.7 -95.1-177.8 43.4 75.0 56.5 16 16 A P - 0 0 50 0, 0.0 211,-0.4 0, 0.0 -1,-0.2 -0.327 56.6 -98.7 -68.0 139.5 40.1 73.4 55.6 17 17 A A - 0 0 0 222,-0.2 222,-3.0 209,-0.1 2,-0.4 -0.410 48.6-160.5 -56.8 131.0 39.7 69.7 55.3 18 18 A T E -AB 225 238A 1 207,-2.4 207,-2.6 220,-0.2 2,-0.6 -0.963 21.6-127.8-125.0 138.7 39.9 68.8 51.6 19 19 A I E +AB 224 237A 0 218,-3.2 217,-2.4 -2,-0.4 218,-1.1 -0.748 30.7 174.3 -81.4 121.5 38.9 65.8 49.6 20 20 A L E + 0 0 2 203,-3.2 214,-0.4 -2,-0.6 2,-0.3 0.407 60.6 9.5-108.9 -6.3 42.0 64.8 47.6 21 21 A A E -A 223 0A 0 202,-0.8 202,-1.7 2,-0.0 2,-0.3 -0.924 55.2-164.0-170.8 143.9 40.9 61.6 45.9 22 22 A I E +A 222 0A 3 -2,-0.3 2,-0.3 200,-0.2 200,-0.2 -0.986 12.4 173.2-135.0 135.4 37.7 59.5 45.4 23 23 A G E -A 221 0A 5 198,-2.3 198,-3.1 -2,-0.3 2,-0.3 -0.987 8.1-167.2-141.0 142.2 37.5 55.9 44.3 24 24 A T E -A 220 0A 18 -2,-0.3 2,-0.3 196,-0.2 196,-0.2 -0.907 6.0-179.3-128.2 165.9 34.5 53.6 44.0 25 25 A A E -A 219 0A 4 194,-2.4 194,-2.8 -2,-0.3 80,-0.1 -0.987 3.2-170.8-159.3 153.5 33.8 49.8 43.5 26 26 A N - 0 0 32 -2,-0.3 192,-0.1 192,-0.2 44,-0.1 -0.985 37.8 -87.0-144.4 155.5 30.9 47.5 43.2 27 27 A P - 0 0 5 0, 0.0 44,-0.1 0, 0.0 43,-0.1 -0.225 42.0-118.8 -57.1 151.3 30.2 43.7 43.1 28 28 A A S S+ 0 0 103 41,-0.1 2,-0.8 43,-0.1 43,-0.1 0.749 86.4 96.4 -69.8 -22.2 30.5 42.3 39.6 29 29 A N - 0 0 60 41,-0.4 41,-2.7 1,-0.0 2,-0.6 -0.563 60.4-161.0 -77.4 105.4 26.9 41.0 39.4 30 30 A C E -I 69 0B 51 -2,-0.8 2,-0.7 39,-0.2 39,-0.2 -0.785 3.1-161.5 -93.0 118.2 24.9 43.6 37.5 31 31 A V E -I 68 0B 20 37,-3.4 37,-1.7 -2,-0.6 2,-0.2 -0.874 11.2-139.1-106.2 111.2 21.2 43.2 38.1 32 32 A E E -I 67 0B 71 -2,-0.7 3,-0.3 35,-0.2 35,-0.3 -0.463 2.1-147.8 -67.4 141.7 18.8 44.9 35.6 33 33 A Q S > S+ 0 0 6 33,-2.7 3,-1.8 1,-0.2 34,-0.1 0.884 91.6 68.0 -77.7 -30.5 15.8 46.5 37.2 34 34 A S T 3 S+ 0 0 85 32,-0.5 -1,-0.2 1,-0.3 4,-0.2 0.817 112.4 30.9 -55.8 -39.3 13.5 45.8 34.2 35 35 A T T 3> S+ 0 0 84 -3,-0.3 4,-1.8 1,-0.1 -1,-0.3 0.263 93.1 100.0 -99.6 3.0 13.6 42.1 34.9 36 36 A Y H <> S+ 0 0 7 -3,-1.8 4,-3.6 1,-0.2 5,-0.4 0.921 73.8 57.9 -65.4 -42.4 13.9 42.3 38.7 37 37 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.935 111.2 44.3 -52.4 -46.4 10.3 41.6 39.7 38 38 A D H > S+ 0 0 75 1,-0.2 4,-1.6 2,-0.2 5,-0.2 0.923 116.9 45.9 -64.5 -44.5 10.3 38.3 37.8 39 39 A F H X S+ 0 0 65 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.921 115.0 46.0 -60.8 -51.7 13.7 37.3 39.2 40 40 A Y H X S+ 0 0 0 -4,-3.6 4,-1.6 1,-0.2 -2,-0.2 0.914 113.4 47.5 -65.7 -37.4 12.9 38.3 42.8 41 41 A F H <>S+ 0 0 0 -4,-2.4 5,-3.1 -5,-0.4 6,-0.4 0.829 115.7 46.6 -73.9 -25.4 9.5 36.6 42.9 42 42 A K H ><5S+ 0 0 104 -4,-1.6 3,-1.2 -5,-0.3 -2,-0.2 0.903 111.6 48.8 -84.7 -33.0 10.9 33.4 41.4 43 43 A I H 3<5S+ 0 0 13 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.794 114.3 46.3 -75.8 -24.0 14.0 33.2 43.6 44 44 A T T 3<5S- 0 0 11 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.218 111.9-118.9 -98.9 12.1 11.9 33.8 46.8 45 45 A N T < 5S+ 0 0 136 -3,-1.2 -3,-0.2 1,-0.1 3,-0.2 0.906 76.0 126.7 51.4 48.3 9.3 31.2 45.7 46 46 A S > < + 0 0 6 -5,-3.1 3,-1.6 -6,-0.2 7,-0.2 0.123 17.6 119.7-123.0 26.1 6.6 33.9 45.7 47 47 A E T 3 S+ 0 0 97 -6,-0.4 -1,-0.1 1,-0.3 -5,-0.1 0.769 72.2 61.2 -64.3 -24.1 5.1 33.5 42.2 48 48 A H T 3 S+ 0 0 144 1,-0.2 2,-2.1 -3,-0.2 -1,-0.3 0.685 81.5 86.2 -73.5 -20.2 1.7 32.7 43.6 49 49 A K <> + 0 0 67 -3,-1.6 4,-2.6 1,-0.2 -1,-0.2 -0.442 57.3 163.4 -82.9 73.2 1.5 36.1 45.4 50 50 A T H > + 0 0 83 -2,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.889 67.2 45.6 -63.8 -50.3 0.1 37.8 42.3 51 51 A E H > S+ 0 0 159 -3,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.904 114.6 50.2 -66.2 -34.0 -1.2 41.0 43.7 52 52 A L H > S+ 0 0 8 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.921 107.9 52.9 -69.8 -41.8 2.0 41.5 45.7 53 53 A K H X S+ 0 0 41 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.922 107.3 52.4 -58.9 -41.9 4.1 40.9 42.6 54 54 A E H X S+ 0 0 89 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.902 108.8 50.3 -61.1 -39.3 2.1 43.6 40.7 55 55 A K H X S+ 0 0 85 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.903 110.9 49.0 -63.4 -38.7 2.7 46.1 43.6 56 56 A F H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.881 106.7 55.6 -69.9 -38.5 6.5 45.3 43.4 57 57 A Q H X S+ 0 0 60 -4,-2.5 4,-2.9 2,-0.2 -1,-0.2 0.929 108.9 48.2 -57.0 -43.7 6.4 45.8 39.6 58 58 A R H X S+ 0 0 112 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.931 110.6 51.3 -64.6 -39.8 5.0 49.3 40.2 59 59 A M H X S+ 0 0 42 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.930 113.0 44.8 -60.9 -47.2 7.7 49.9 42.8 60 60 A C H >< S+ 0 0 3 -4,-2.9 3,-0.7 1,-0.2 5,-0.4 0.920 112.1 52.3 -64.6 -41.4 10.4 48.9 40.4 61 61 A D H 3< S+ 0 0 98 -4,-2.9 3,-0.4 1,-0.3 -2,-0.2 0.869 115.0 41.4 -65.7 -31.1 8.9 50.9 37.6 62 62 A K H 3< S+ 0 0 130 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.560 92.3 89.6 -90.0 -5.2 8.7 54.0 39.7 63 63 A S S << S- 0 0 3 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.1 0.703 80.5-142.3 -61.1 -32.0 12.2 53.5 41.3 64 64 A M + 0 0 104 -3,-0.4 2,-0.5 -4,-0.4 271,-0.1 0.756 60.0 128.2 67.6 23.3 14.1 55.4 38.6 65 65 A I - 0 0 8 -5,-0.4 -1,-0.2 1,-0.1 267,-0.2 -0.953 38.6-176.0-106.6 126.0 16.8 52.7 39.0 66 66 A K - 0 0 111 266,-2.6 -33,-2.7 -2,-0.5 -32,-0.5 0.789 68.7 -10.4 -87.1 -37.2 18.1 51.0 35.8 67 67 A R E -I 32 0B 56 265,-1.7 -1,-0.3 -35,-0.3 2,-0.3 -0.975 54.9-158.3-157.6 159.4 20.4 48.6 37.4 68 68 A R E -I 31 0B 1 -37,-1.7 -37,-3.4 -2,-0.3 2,-0.4 -0.967 21.6-124.5-137.6 156.2 22.1 47.7 40.7 69 69 A Y E -I 30 0B 51 265,-0.4 148,-2.3 148,-0.4 2,-0.4 -0.892 31.6-170.1-105.0 130.0 25.3 45.7 41.6 70 70 A M - 0 0 11 -41,-2.7 -41,-0.4 -2,-0.4 123,-0.1 -0.985 32.5-159.1-128.1 132.6 24.7 42.8 44.0 71 71 A Y S S+ 0 0 59 -2,-0.4 2,-0.2 -43,-0.1 5,-0.1 0.896 82.6 84.7 -63.2 -45.2 27.1 40.5 45.9 72 72 A L - 0 0 10 -3,-0.1 2,-0.3 4,-0.1 -2,-0.1 -0.466 64.1-178.1 -62.0 132.4 24.1 38.1 46.1 73 73 A T > - 0 0 39 -2,-0.2 4,-2.8 1,-0.1 5,-0.2 -0.778 43.5-101.2-121.2 171.5 23.7 35.9 43.1 74 74 A E H > S+ 0 0 99 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.924 123.8 51.6 -61.1 -42.6 21.2 33.3 42.1 75 75 A E H > S+ 0 0 139 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.933 111.6 45.5 -60.5 -48.1 23.7 30.6 43.1 76 76 A I H 4 S+ 0 0 32 1,-0.2 4,-0.5 2,-0.2 3,-0.3 0.916 113.3 49.9 -61.8 -44.0 24.2 32.1 46.5 77 77 A L H >< S+ 0 0 4 -4,-2.8 3,-1.3 1,-0.2 7,-0.2 0.908 106.9 54.8 -63.2 -38.7 20.5 32.6 47.1 78 78 A K H 3< S+ 0 0 131 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.808 107.7 50.7 -67.2 -24.8 19.8 28.9 46.1 79 79 A E T 3< S+ 0 0 128 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.549 112.7 50.1 -82.8 -8.9 22.2 27.8 48.8 80 80 A N X> + 0 0 32 -3,-1.3 3,-1.2 -4,-0.5 4,-1.1 -0.524 54.7 161.5-132.1 71.2 20.5 30.0 51.3 81 81 A P H 3> S+ 0 0 85 0, 0.0 4,-0.7 0, 0.0 3,-0.3 0.842 77.5 63.2 -59.0 -32.2 16.7 29.5 51.4 82 82 A N H 34 S+ 0 0 72 1,-0.3 6,-0.5 2,-0.2 3,-0.4 0.822 101.9 50.6 -66.4 -26.7 16.5 31.1 54.9 83 83 A V H <4 S+ 0 0 1 -3,-1.2 -1,-0.3 1,-0.2 117,-0.2 0.774 107.0 56.3 -76.4 -29.1 17.7 34.4 53.3 84 84 A C H < S+ 0 0 12 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.580 92.0 84.6 -78.1 -14.1 15.0 34.0 50.7 85 85 A E S < S- 0 0 103 -4,-0.7 115,-1.3 -3,-0.4 3,-0.4 -0.567 87.9-119.4 -80.1 162.5 12.2 33.8 53.2 86 86 A Y S S+ 0 0 36 113,-0.3 2,-0.2 1,-0.2 -1,-0.1 0.922 101.9 9.0 -65.3 -45.3 10.6 37.0 54.6 87 87 A M S S+ 0 0 91 112,-0.1 -1,-0.2 2,-0.0 -4,-0.1 -0.608 84.3 133.4-143.3 82.4 11.6 36.1 58.1 88 88 A A - 0 0 5 -6,-0.5 -3,-0.1 -3,-0.4 3,-0.0 -0.972 65.0 -88.1-129.3 150.5 13.8 33.1 58.9 89 89 A P S S+ 0 0 91 0, 0.0 172,-0.3 0, 0.0 171,-0.1 -0.269 72.5 129.6 -53.9 117.9 16.9 32.6 61.1 90 90 A S > + 0 0 8 170,-2.8 4,-2.5 169,-0.1 171,-0.2 0.355 21.3 111.5-160.8 4.0 19.7 33.7 58.8 91 91 A L H > S+ 0 0 35 169,-2.8 4,-3.2 1,-0.2 5,-0.3 0.874 80.8 54.6 -59.9 -37.9 22.0 36.2 60.5 92 92 A D H > S+ 0 0 127 168,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.935 111.5 44.3 -62.2 -48.8 24.9 33.7 60.8 93 93 A A H > S+ 0 0 30 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.896 115.9 47.6 -60.7 -43.6 24.8 33.1 57.0 94 94 A R H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.887 111.7 49.6 -64.3 -42.5 24.4 36.8 56.3 95 95 A Q H X S+ 0 0 34 -4,-3.2 4,-3.0 1,-0.2 5,-0.3 0.919 105.4 57.5 -62.9 -41.8 27.3 37.8 58.6 96 96 A D H < S+ 0 0 117 -4,-2.3 4,-0.5 -5,-0.3 -1,-0.2 0.880 111.8 43.9 -58.0 -34.7 29.6 35.2 57.0 97 97 A M H >X S+ 0 0 12 -4,-1.3 4,-2.8 1,-0.1 3,-0.6 0.953 119.4 38.5 -71.6 -54.3 29.0 36.9 53.7 98 98 A V H 3X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.725 102.9 65.7 -80.1 -22.3 29.3 40.5 54.7 99 99 A V H 3< S+ 0 0 41 -4,-3.0 -1,-0.2 -5,-0.2 -3,-0.1 0.812 117.9 31.4 -64.4 -28.7 32.2 40.3 57.2 100 100 A V H <> S+ 0 0 94 -3,-0.6 4,-1.9 -4,-0.5 -2,-0.2 0.887 120.2 49.7 -91.9 -45.2 34.3 39.3 54.2 101 101 A E H X S+ 0 0 10 -4,-2.8 4,-2.8 1,-0.2 5,-0.4 0.847 102.9 60.1 -68.3 -34.6 32.6 41.2 51.4 102 102 A V H X S+ 0 0 3 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.966 113.6 35.2 -59.4 -53.6 32.5 44.6 53.2 103 103 A P H > S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.863 116.2 56.4 -69.3 -31.7 36.3 44.9 53.6 104 104 A R H X S+ 0 0 85 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.951 114.1 38.4 -62.8 -48.8 36.9 43.2 50.2 105 105 A L H X S+ 0 0 0 -4,-2.8 4,-2.0 2,-0.2 5,-0.2 0.926 114.8 54.0 -68.6 -37.5 34.8 45.7 48.3 106 106 A G H X S+ 0 0 0 -4,-2.5 4,-2.8 -5,-0.4 -1,-0.2 0.894 105.1 56.2 -63.1 -37.7 36.1 48.6 50.5 107 107 A K H X S+ 0 0 77 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.906 104.7 51.5 -62.2 -43.0 39.7 47.5 49.6 108 108 A E H X S+ 0 0 79 -4,-1.6 4,-1.5 1,-0.2 -1,-0.2 0.923 113.3 44.0 -61.0 -46.3 38.9 47.8 45.9 109 109 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 112,-0.2 0.923 113.6 51.5 -63.4 -43.7 37.6 51.3 46.3 110 110 A A H X S+ 0 0 0 -4,-2.8 4,-2.9 -5,-0.2 5,-0.2 0.907 105.5 53.8 -61.6 -42.7 40.4 52.3 48.6 111 111 A V H X S+ 0 0 71 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.923 109.7 49.9 -58.7 -41.6 43.2 51.1 46.3 112 112 A K H X S+ 0 0 104 -4,-1.5 4,-2.2 -5,-0.2 -2,-0.2 0.939 111.9 46.7 -63.9 -41.9 41.6 53.3 43.5 113 113 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.907 112.4 50.2 -66.6 -41.1 41.5 56.4 45.8 114 114 A I H X S+ 0 0 22 -4,-2.9 4,-2.6 1,-0.2 5,-0.4 0.930 109.3 51.5 -64.6 -40.3 45.1 55.8 47.0 115 115 A K H < S+ 0 0 167 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.909 111.3 47.5 -61.1 -45.1 46.3 55.5 43.4 116 116 A E H < S+ 0 0 67 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.929 109.9 52.4 -59.5 -48.3 44.6 58.8 42.5 117 117 A W H < S- 0 0 9 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.945 93.1-156.0 -55.3 -46.1 46.1 60.5 45.5 118 118 A G < + 0 0 52 -4,-2.6 -3,-0.1 1,-0.3 -1,-0.1 0.404 47.9 115.0 89.3 -2.2 49.5 59.3 44.4 119 119 A Q S S- 0 0 51 -5,-0.4 -1,-0.3 1,-0.1 2,-0.1 -0.551 76.9 -79.2-103.6 159.8 51.2 59.4 47.8 120 120 A P > - 0 0 73 0, 0.0 3,-2.1 0, 0.0 4,-0.1 -0.408 30.5-134.2 -53.9 137.3 52.6 56.6 50.0 121 121 A K G > S+ 0 0 85 1,-0.3 3,-1.9 2,-0.2 30,-0.4 0.743 103.4 74.1 -67.6 -16.8 50.0 54.6 51.9 122 122 A S G 3 S+ 0 0 51 1,-0.3 -1,-0.3 28,-0.1 28,-0.0 0.654 86.3 63.9 -67.2 -15.1 52.3 55.0 54.9 123 123 A K G < S+ 0 0 133 -3,-2.1 2,-0.6 61,-0.0 62,-0.3 0.462 73.9 108.5 -85.9 -4.4 51.2 58.6 55.1 124 124 A I < + 0 0 3 -3,-1.9 27,-0.4 1,-0.2 62,-0.2 -0.692 41.1 171.5 -74.7 119.2 47.7 57.6 55.9 125 125 A T + 0 0 44 60,-2.0 30,-2.6 -2,-0.6 2,-0.3 0.603 59.1 33.4-100.8 -25.3 47.3 58.5 59.6 126 126 A H E -cd 155 186A 7 59,-1.5 61,-2.6 28,-0.2 2,-0.4 -0.988 60.9-162.9-137.0 142.2 43.6 57.9 60.2 127 127 A L E -cd 156 187A 0 28,-2.7 30,-2.2 -2,-0.3 2,-0.5 -0.996 1.9-170.7-132.1 126.2 41.1 55.5 58.8 128 128 A I E -cd 157 188A 0 59,-3.0 61,-2.6 -2,-0.4 2,-0.4 -0.977 7.6-174.8-112.6 122.4 37.3 55.8 58.9 129 129 A V E -cd 158 189A 0 28,-2.3 30,-3.5 -2,-0.5 2,-0.4 -0.986 3.8-173.2-116.0 137.4 35.3 52.7 57.9 130 130 A C E +cd 159 190A 0 59,-2.9 61,-2.6 -2,-0.4 2,-0.3 -0.990 13.4 148.7-134.0 131.9 31.5 52.8 57.6 131 131 A T E -c 160 0A 0 28,-2.3 30,-1.0 -2,-0.4 31,-0.8 -0.986 35.9-162.1-155.7 152.3 29.0 50.1 57.0 132 132 A T S S+ 0 0 12 -2,-0.3 2,-0.8 29,-0.2 60,-0.1 0.173 76.4 91.2-108.3 6.2 25.4 49.1 57.8 133 133 A S S S- 0 0 3 58,-0.4 -31,-0.1 1,-0.1 -1,-0.1 -0.791 94.9 -36.6-113.3 99.6 26.1 45.5 56.7 134 134 A G - 0 0 3 -2,-0.8 27,-0.4 -32,-0.0 2,-0.3 0.041 55.4-128.0 77.6 163.7 27.2 43.3 59.6 135 135 A V + 0 0 51 25,-0.1 2,-0.3 -3,-0.1 -36,-0.1 -0.979 26.8 165.1-141.4 155.9 29.5 43.8 62.6 136 136 A D - 0 0 77 -2,-0.3 4,-0.2 -37,-0.0 0, 0.0 -0.971 34.6 -93.2-163.9 161.9 32.5 41.9 63.9 137 137 A M S S+ 0 0 173 -2,-0.3 2,-0.2 2,-0.1 -2,-0.0 -0.986 115.5 29.5-128.2 128.8 35.5 42.2 66.3 138 138 A P S S- 0 0 69 0, 0.0 -1,-0.1 0, 0.0 5,-0.0 0.653 112.5-134.9 -50.2 156.4 38.1 43.2 65.3 139 139 A G >> - 0 0 7 -2,-0.2 4,-2.2 1,-0.1 3,-0.5 -0.044 25.1 -84.0 -87.7-173.6 36.0 45.2 62.8 140 140 A A H 3> S+ 0 0 5 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.798 125.6 64.8 -62.5 -21.0 36.2 45.9 59.1 141 141 A D H 3> S+ 0 0 10 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.919 104.0 44.2 -66.6 -44.7 38.7 48.7 60.0 142 142 A Y H <> S+ 0 0 100 -3,-0.5 4,-2.2 2,-0.2 -2,-0.2 0.927 113.4 52.1 -65.0 -46.2 41.2 46.2 61.2 143 143 A Q H X S+ 0 0 54 -4,-2.2 4,-3.3 1,-0.2 -2,-0.2 0.923 111.0 46.3 -58.4 -42.3 40.5 44.0 58.2 144 144 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 6,-0.3 0.879 108.5 55.9 -69.7 -32.6 41.1 46.9 55.8 145 145 A T H X>S+ 0 0 16 -4,-2.1 5,-1.8 2,-0.2 4,-0.7 0.916 114.3 41.1 -59.3 -45.0 44.3 47.9 57.7 146 146 A K H ><5S+ 0 0 145 -4,-2.2 3,-0.7 3,-0.2 -2,-0.2 0.962 115.5 49.0 -67.3 -52.0 45.5 44.4 57.1 147 147 A L H 3<5S+ 0 0 71 -4,-3.3 -2,-0.2 1,-0.3 -1,-0.2 0.801 119.3 37.4 -58.1 -42.3 44.3 44.1 53.5 148 148 A L H 3<5S- 0 0 16 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.521 105.8-123.6 -85.2 -12.6 45.8 47.4 52.4 149 149 A G T <<5 + 0 0 34 -4,-0.7 -3,-0.2 -3,-0.7 -4,-0.1 0.888 47.0 170.5 66.0 44.0 49.0 47.1 54.5 150 150 A L < - 0 0 10 -5,-1.8 -28,-0.1 -6,-0.3 -1,-0.1 -0.317 48.2 -79.3 -74.2 165.5 48.4 50.4 56.3 151 151 A R > - 0 0 102 -30,-0.4 3,-1.9 -27,-0.4 -1,-0.1 -0.430 38.0-124.0 -65.0 146.9 50.7 51.2 59.2 152 152 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.736 109.9 59.9 -63.7 -20.0 49.6 49.3 62.3 153 153 A Y T 3 S+ 0 0 158 2,-0.1 2,-0.1 -27,-0.0 -2,-0.1 0.150 70.5 133.5 -95.4 14.4 49.4 52.7 64.1 154 154 A V < - 0 0 6 -3,-1.9 2,-0.7 1,-0.1 -28,-0.2 -0.456 64.4-118.4 -61.4 139.8 46.8 54.2 61.8 155 155 A K E -c 126 0A 114 -30,-2.6 -28,-2.7 -2,-0.1 2,-0.3 -0.775 36.9-152.8 -87.5 116.2 44.1 55.8 64.0 156 156 A R E -c 127 0A 111 -2,-0.7 2,-0.4 -30,-0.2 -28,-0.2 -0.619 23.4-172.2-106.2 146.3 40.8 53.9 63.3 157 157 A Y E -c 128 0A 68 -30,-2.2 -28,-2.3 -2,-0.3 2,-0.8 -0.937 12.9-162.3-131.5 103.8 37.2 55.0 63.5 158 158 A M E -c 129 0A 47 -2,-0.4 2,-0.9 -30,-0.2 -28,-0.2 -0.854 3.8-168.4 -99.0 106.7 34.8 52.0 63.0 159 159 A M E +c 130 0A 42 -30,-3.5 -28,-2.3 -2,-0.8 3,-0.3 -0.815 15.4 178.5 -98.7 100.4 31.3 53.3 62.2 160 160 A Y E +c 131 0A 51 -2,-0.9 -28,-0.2 -30,-0.2 -25,-0.1 -0.743 55.7 3.2-108.0 151.0 28.9 50.3 62.3 161 161 A Q S S+ 0 0 67 -30,-1.0 -29,-0.2 -27,-0.4 -1,-0.2 0.796 81.4 142.6 53.2 37.5 25.2 50.0 61.9 162 162 A Q - 0 0 44 -31,-0.8 3,-0.3 -3,-0.3 -30,-0.1 0.874 43.4-143.2 -77.4 -45.9 25.0 53.7 61.0 163 163 A G > - 0 0 4 1,-0.2 3,-1.8 2,-0.1 -1,-0.2 -0.356 40.9 -45.4 99.6 179.6 22.4 53.8 58.2 164 164 A A T > S+ 0 0 21 1,-0.3 3,-0.5 2,-0.1 209,-0.4 0.561 123.5 63.6 -72.4 -13.7 22.0 55.8 55.1 165 165 A F T >> S+ 0 0 21 -3,-0.3 3,-1.6 207,-0.3 4,-1.1 0.548 77.7 94.7 -80.7 -7.2 22.8 59.3 56.4 166 166 A A H <> + 0 0 0 -3,-1.8 4,-2.6 1,-0.3 -1,-0.2 0.549 63.3 72.9 -74.4 -3.1 26.4 58.2 57.2 167 167 A G H <> S+ 0 0 1 -3,-0.5 4,-1.1 2,-0.2 -1,-0.3 0.868 106.3 43.3 -67.8 -35.2 28.1 59.3 54.0 168 168 A G H <> S+ 0 0 0 -3,-1.6 4,-2.7 2,-0.2 3,-0.3 0.943 111.4 54.8 -71.1 -40.5 27.5 62.8 55.6 169 169 A T H X S+ 0 0 9 -4,-1.1 4,-2.4 1,-0.2 -2,-0.2 0.905 105.5 50.7 -59.2 -42.8 28.6 61.5 59.0 170 170 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.847 111.6 48.6 -66.2 -32.9 32.0 60.2 57.7 171 171 A L H X S+ 0 0 0 -4,-1.1 4,-2.4 -3,-0.3 -2,-0.2 0.926 110.3 51.2 -65.9 -46.6 32.6 63.6 56.1 172 172 A R H X S+ 0 0 68 -4,-2.7 4,-1.0 2,-0.2 -2,-0.2 0.899 115.2 43.6 -56.4 -41.8 31.7 65.4 59.3 173 173 A L H >X S+ 0 0 40 -4,-2.4 4,-1.9 -5,-0.2 3,-0.6 0.962 111.5 51.3 -71.4 -50.2 34.1 63.2 61.2 174 174 A A H 3X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.825 102.4 62.7 -59.0 -33.0 37.0 63.4 58.7 175 175 A K H 3X S+ 0 0 28 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.920 107.9 40.9 -57.9 -45.6 36.8 67.2 58.7 176 176 A D H < S+ 0 0 0 -4,-2.8 3,-0.6 1,-0.2 48,-0.4 0.912 117.1 47.2 -69.7 -40.6 42.1 66.4 59.3 179 179 A E H 3< S+ 0 0 42 -4,-2.2 -166,-1.0 -5,-0.3 -1,-0.2 0.764 112.5 47.0 -76.0 -25.9 41.8 69.9 60.6 180 180 A N T 3< S+ 0 0 65 -4,-1.9 2,-0.5 -168,-0.2 -1,-0.2 0.448 106.3 63.3 -96.4 -0.6 42.9 69.3 64.1 181 181 A N S X S- 0 0 42 -3,-0.6 3,-2.4 -4,-0.5 -169,-0.3 -0.899 80.0-130.8-133.0 108.8 46.0 67.3 63.2 182 182 A K T 3 S+ 0 0 143 -171,-2.6 -169,-0.1 -2,-0.5 -3,-0.1 -0.270 94.1 7.0 -56.6 125.9 48.9 68.6 61.2 183 183 A G T 3 S+ 0 0 45 1,-0.3 -1,-0.3 43,-0.2 -58,-0.1 0.405 90.0 152.3 88.2 -12.2 49.9 66.3 58.4 184 184 A A < - 0 0 3 -3,-2.4 42,-0.6 -6,-0.3 2,-0.4 -0.353 24.3-171.5 -60.5 138.7 46.9 64.0 59.0 185 185 A R E - E 0 225A 18 -62,-0.3 -60,-2.0 40,-0.1 -59,-1.5 -0.989 10.9-155.4-131.3 114.7 45.6 62.2 55.9 186 186 A V E -dE 126 224A 0 38,-3.2 38,-2.8 -2,-0.4 2,-0.6 -0.868 7.8-153.4-100.8 124.6 42.4 60.3 56.4 187 187 A L E -dE 127 223A 0 -61,-2.6 -59,-3.0 -2,-0.5 2,-0.4 -0.873 17.4-165.6 -91.2 122.8 41.3 57.3 54.4 188 188 A V E -dE 128 222A 0 34,-2.6 34,-2.3 -2,-0.6 2,-0.4 -0.954 7.9-178.6-113.3 124.6 37.5 57.2 54.4 189 189 A V E -dE 129 221A 0 -61,-2.6 -59,-2.9 -2,-0.4 2,-0.5 -0.968 11.3-176.7-128.9 121.5 35.7 54.0 53.3 190 190 A C E +dE 130 220A 0 30,-2.7 30,-2.5 -2,-0.4 2,-0.4 -0.975 13.6 175.8-108.9 126.9 31.9 53.5 53.1 191 191 A S E - E 0 219A 0 -61,-2.6 2,-0.4 -2,-0.5 -58,-0.4 -0.976 3.7-177.8-140.3 114.5 31.1 49.9 52.0 192 192 A E E - E 0 218A 8 26,-2.8 26,-2.1 -2,-0.4 2,-0.4 -0.966 5.1-177.5-126.9 127.7 27.5 48.7 51.9 193 193 A V > - 0 0 3 -2,-0.4 3,-1.2 24,-0.2 4,-0.2 -0.966 21.0-148.7-131.5 119.7 26.3 45.2 51.0 194 194 A T G >> S+ 0 0 12 -2,-0.4 4,-2.4 1,-0.3 3,-1.0 0.475 76.1 97.5 -74.6 4.3 22.6 44.2 50.8 195 195 A A G 34 S+ 0 0 0 1,-0.3 -1,-0.3 2,-0.2 -98,-0.1 0.730 83.1 54.5 -60.8 -25.5 23.1 40.5 51.9 196 196 A V G <4 S+ 0 0 4 -3,-1.2 67,-2.5 1,-0.1 -1,-0.3 0.771 117.9 32.7 -78.8 -26.5 22.1 41.6 55.4 197 197 A T T <4 S+ 0 0 10 -3,-1.0 -2,-0.2 -4,-0.2 68,-0.2 0.596 86.2 112.4-106.8 -14.3 18.8 43.1 54.3 198 198 A F < + 0 0 5 -4,-2.4 2,-0.3 66,-0.1 65,-0.1 -0.403 40.3 146.3 -62.4 135.5 17.7 41.0 51.4 199 199 A R - 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F 0 383A 76 142,-0.9 142,-2.9 2,-0.0 -1,-0.4 -0.983 57.6-165.8-161.3 145.8 30.8 73.6 57.8 242 242 A T E + F 0 382A 37 -2,-0.3 2,-0.3 140,-0.2 140,-0.2 -0.970 5.8 177.8-137.7 156.6 28.7 70.6 58.9 243 243 A A E - F 0 381A 19 138,-2.2 138,-2.7 -2,-0.3 2,-0.3 -0.993 10.9-161.9-146.7 162.2 25.5 69.8 60.9 244 244 A Q E + F 0 380A 89 -2,-0.3 2,-0.3 136,-0.2 136,-0.2 -0.993 20.4 168.4-141.0 138.8 23.4 66.9 62.0 245 245 A T E - F 0 379A 70 134,-2.3 134,-2.6 -2,-0.3 2,-0.5 -0.963 33.1-127.9-149.4 163.2 19.8 67.1 63.1 246 246 A I E - F 0 378A 114 -2,-0.3 132,-0.2 132,-0.2 130,-0.1 -0.968 34.8-125.0-111.0 119.7 16.7 65.0 63.9 247 247 A A > - 0 0 5 130,-2.6 3,-0.7 -2,-0.5 28,-0.1 -0.396 27.1-111.3 -68.6 141.0 13.6 66.2 62.1 248 248 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 129,-0.0 -0.289 97.8 19.6 -66.0 152.6 10.6 66.9 64.3 249 249 A D T 3 S+ 0 0 142 1,-0.1 128,-0.1 20,-0.0 -2,-0.1 0.843 93.1 110.8 59.0 37.0 7.5 64.6 64.0 250 250 A S X + 0 0 3 -3,-0.7 3,-2.6 126,-0.1 4,-0.3 0.188 32.6 149.9-126.7 16.5 9.6 61.8 62.5 251 251 A E T 3 S+ 0 0 169 1,-0.3 126,-0.1 2,-0.1 4,-0.1 -0.262 79.4 3.4 -58.7 126.8 9.7 59.2 65.2 252 252 A G T 3 S+ 0 0 8 124,-0.3 16,-0.7 2,-0.2 3,-0.4 0.571 85.7 135.2 73.2 16.6 9.9 55.8 63.7 253 253 A A S < S+ 0 0 0 -3,-2.6 15,-0.7 1,-0.3 16,-0.5 0.911 85.1 9.8 -60.0 -46.1 10.2 57.1 60.1 254 254 A I S S+ 0 0 25 -4,-0.3 122,-0.4 13,-0.2 2,-0.4 -0.875 78.2 170.7-135.4 99.6 13.0 54.7 59.3 255 255 A D - 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