==== 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 OXIDOREDUCTASE, TOXIN 04-NOV-03 1RCW . COMPND 2 MOLECULE: CT610; . SOURCE 2 ORGANISM_SCIENTIFIC: CHLAMYDIA TRACHOMATIS; . AUTHOR R.SCHWARZENBACHER,R.C.LIDDINGTON . 640 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27789.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 517 80.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 10 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 401 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.4 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 3 2 1 0 3 5 3 0 4 7 0 0 0 0 3 0 0 0 3 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 150 0, 0.0 4,-2.6 0, 0.0 3,-0.6 0.000 360.0 360.0 360.0 -57.1 28.5 51.8 30.2 2 8 A F H 3> + 0 0 39 1,-0.3 4,-2.9 2,-0.2 5,-0.1 0.870 360.0 52.7 -61.6 -33.0 27.0 51.5 26.7 3 9 A L H 3> S+ 0 0 22 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.886 111.6 48.2 -63.3 -37.4 30.4 50.3 25.2 4 10 A D H <> S+ 0 0 90 -3,-0.6 4,-2.3 2,-0.2 -2,-0.2 0.936 109.1 50.3 -73.5 -44.0 30.5 47.7 27.9 5 11 A Q H X S+ 0 0 91 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.909 110.5 53.5 -54.6 -45.0 27.0 46.5 27.3 6 12 A L H X S+ 0 0 0 -4,-2.9 4,-1.7 -5,-0.2 -2,-0.2 0.916 109.7 45.3 -53.1 -50.4 27.9 46.3 23.6 7 13 A D H X S+ 0 0 39 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.849 111.5 54.4 -68.5 -30.2 30.9 44.1 24.3 8 14 A L H X S+ 0 0 98 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.872 102.7 55.0 -72.2 -37.3 28.9 42.0 26.7 9 15 A I H X S+ 0 0 33 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.944 112.3 45.4 -57.4 -43.4 26.2 41.3 24.1 10 16 A I H >< S+ 0 0 7 -4,-1.7 3,-1.1 1,-0.2 -2,-0.2 0.925 111.6 49.8 -68.8 -46.7 29.0 40.0 21.8 11 17 A Q H >< S+ 0 0 103 -4,-2.6 3,-0.7 1,-0.3 -1,-0.2 0.845 110.3 51.9 -59.7 -35.7 30.7 38.0 24.5 12 18 A N H 3< S+ 0 0 125 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.583 122.2 30.5 -81.0 -8.8 27.4 36.4 25.4 13 19 A K T << S+ 0 0 60 -3,-1.1 2,-0.3 -4,-0.6 -1,-0.3 -0.459 86.7 156.5-142.1 66.4 26.7 35.4 21.8 14 20 A H X - 0 0 7 -3,-0.7 3,-1.2 1,-0.1 4,-0.1 -0.681 49.1-125.4 -98.0 145.9 30.1 34.9 20.4 15 21 A X G > S+ 0 0 0 -2,-0.3 3,-1.5 1,-0.3 6,-0.4 0.770 104.9 65.4 -65.9 -27.0 30.7 32.8 17.4 16 22 A L G 3 S+ 0 0 24 1,-0.3 -1,-0.3 5,-0.1 9,-0.1 0.733 99.2 54.1 -70.0 -18.0 33.3 30.6 19.1 17 23 A E G < S+ 0 0 128 -3,-1.2 -1,-0.3 4,-0.1 2,-0.2 0.357 84.1 107.7 -91.9 6.9 30.6 29.3 21.4 18 24 A H S X> S- 0 0 6 -3,-1.5 4,-2.1 1,-0.1 3,-1.3 -0.581 84.9-115.1 -76.6 146.3 28.4 28.2 18.5 19 25 A T H 3> S+ 0 0 80 1,-0.3 4,-2.8 -2,-0.2 5,-0.3 0.859 114.4 64.8 -48.2 -37.1 28.2 24.5 18.1 20 26 A F H 3> S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.865 109.9 35.6 -58.3 -38.7 29.9 24.9 14.7 21 27 A Y H <> S+ 0 0 2 -3,-1.3 4,-2.5 -6,-0.4 -1,-0.2 0.748 110.0 60.9 -86.8 -27.6 33.1 26.2 16.3 22 28 A V H X S+ 0 0 55 -4,-2.1 4,-0.9 2,-0.2 3,-0.3 0.989 112.2 42.4 -57.7 -51.3 32.9 23.9 19.4 23 29 A K H ><>S+ 0 0 64 -4,-2.8 5,-2.7 1,-0.2 3,-1.1 0.922 111.5 55.4 -54.1 -51.2 33.1 21.2 16.7 24 30 A W H ><5S+ 0 0 0 -4,-1.7 3,-1.2 -5,-0.3 -1,-0.2 0.891 105.8 51.4 -46.6 -45.4 35.8 23.1 14.8 25 31 A S H 3<5S+ 0 0 38 -4,-2.5 -1,-0.2 -3,-0.3 -2,-0.2 0.675 111.6 45.7 -75.1 -21.3 38.0 23.3 17.9 26 32 A K T <<5S- 0 0 124 -3,-1.1 -1,-0.3 -4,-0.9 -2,-0.2 0.261 116.9-111.9 -98.8 4.7 37.8 19.5 18.6 27 33 A G T < 5S+ 0 0 26 -3,-1.2 -3,-0.2 -4,-0.4 -2,-0.1 0.693 74.6 136.9 73.1 22.6 38.4 18.7 14.9 28 34 A E < + 0 0 99 -5,-2.7 2,-0.4 -6,-0.2 -4,-0.2 -0.057 34.9 98.2 -99.3 31.0 34.9 17.4 14.4 29 35 A L - 0 0 10 -6,-0.3 2,-0.1 -5,-0.2 -9,-0.0 -0.932 68.1-127.0-114.6 145.4 33.9 19.0 11.1 30 36 A T > - 0 0 63 -2,-0.4 4,-2.0 1,-0.1 3,-0.2 -0.451 26.6-111.3 -82.4 160.7 34.2 17.2 7.7 31 37 A K H > S+ 0 0 58 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.907 119.3 58.0 -54.8 -39.8 36.0 18.6 4.9 32 38 A E H > S+ 0 0 134 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.872 104.9 48.2 -61.1 -42.3 32.6 19.1 3.2 33 39 A Q H > S+ 0 0 45 -3,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.887 112.6 51.0 -61.8 -39.1 31.3 21.2 6.0 34 40 A L H X S+ 0 0 3 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.936 112.2 44.5 -64.9 -45.8 34.5 23.2 5.8 35 41 A Q H X S+ 0 0 55 -4,-3.0 4,-2.2 2,-0.2 -2,-0.2 0.869 113.8 51.3 -67.7 -35.9 34.2 23.8 2.0 36 42 A A H X S+ 0 0 34 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.933 110.6 47.9 -64.1 -50.7 30.5 24.6 2.3 37 43 A Y H X S+ 0 0 0 -4,-2.8 4,-1.2 2,-0.2 -2,-0.2 0.946 111.9 49.9 -53.6 -48.6 31.2 27.2 5.0 38 44 A A H >< S+ 0 0 0 -4,-2.3 3,-0.6 1,-0.2 4,-0.4 0.925 113.0 45.4 -64.0 -44.5 34.0 28.8 3.1 39 45 A K H >< S+ 0 0 47 -4,-2.2 3,-1.2 1,-0.2 4,-0.3 0.902 112.1 51.5 -62.1 -42.4 31.9 29.1 -0.1 40 46 A D H 3< S+ 0 0 6 -4,-2.6 4,-0.3 1,-0.2 3,-0.3 0.639 102.1 60.8 -76.4 -11.2 28.9 30.4 1.7 41 47 A Y T S+ 0 0 10 -3,-1.2 4,-2.4 -4,-0.4 5,-0.2 0.804 80.4 57.3 -68.4 -31.6 31.9 34.6 0.1 43 49 A L H > S+ 0 0 46 -4,-0.3 4,-1.9 -3,-0.3 -1,-0.3 0.914 111.1 44.0 -63.2 -42.8 28.9 36.8 -0.3 44 50 A H H > S+ 0 0 0 -3,-0.4 4,-2.2 -4,-0.3 -2,-0.2 0.916 111.0 54.0 -69.7 -40.8 29.6 38.5 3.0 45 51 A I H < S+ 0 0 11 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.908 112.3 43.8 -59.2 -44.9 33.3 38.9 2.3 46 52 A K H < S+ 0 0 53 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.828 115.6 49.3 -71.6 -32.1 32.5 40.6 -1.1 47 53 A A H >X S+ 0 0 5 -4,-1.9 4,-1.7 -5,-0.2 3,-1.4 0.806 87.2 86.5 -75.2 -28.7 29.8 42.8 0.6 48 54 A F H >X S+ 0 0 11 -4,-2.2 4,-1.4 1,-0.3 3,-0.8 0.864 86.4 50.9 -48.2 -49.2 32.0 43.9 3.5 49 55 A P H 3> S+ 0 0 1 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.843 108.1 55.1 -57.6 -32.0 33.5 46.9 1.7 50 56 A K H <> S+ 0 0 28 -3,-1.4 4,-2.6 -4,-0.4 -2,-0.2 0.838 99.2 60.1 -67.0 -35.9 30.0 48.0 0.7 51 57 A Y H X S+ 0 0 0 -4,-1.3 3,-1.9 2,-0.2 4,-0.6 0.937 114.7 54.9 -74.5 -45.2 28.2 54.4 6.1 56 62 A H H >< S+ 0 0 1 -4,-2.6 3,-1.6 1,-0.3 -2,-0.2 0.935 104.5 55.1 -53.5 -44.4 30.8 56.7 4.6 57 63 A S T 3< S+ 0 0 10 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.583 111.2 44.4 -68.4 -11.4 28.3 57.9 2.0 58 64 A R T <4 S+ 0 0 79 -3,-1.9 2,-0.4 -4,-0.3 -1,-0.3 0.343 97.0 94.9-110.2 7.1 25.8 58.9 4.8 59 65 A C << + 0 0 0 -3,-1.6 205,-0.1 -4,-0.6 127,-0.0 -0.843 41.1 178.3-114.6 129.8 28.3 60.6 7.0 60 66 A D + 0 0 116 -2,-0.4 2,-0.9 204,-0.0 -1,-0.1 0.366 55.9 107.0-106.1 1.7 29.2 64.4 7.1 61 67 A D > - 0 0 62 1,-0.2 4,-2.1 2,-0.1 5,-0.1 -0.761 57.2-161.0 -81.3 107.9 31.7 64.0 9.9 62 68 A L H > S+ 0 0 44 -2,-0.9 4,-1.8 1,-0.2 -1,-0.2 0.855 87.1 50.4 -59.7 -41.6 35.0 64.4 8.1 63 69 A E H > S+ 0 0 115 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.901 110.8 50.2 -68.4 -35.8 37.2 62.8 10.7 64 70 A A H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 -2,-0.2 0.903 106.9 54.5 -66.9 -40.0 34.9 59.8 10.9 65 71 A R H X S+ 0 0 1 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.868 104.6 54.9 -63.1 -37.1 35.0 59.4 7.1 66 72 A K H X S+ 0 0 54 -4,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.949 109.9 46.2 -60.9 -48.6 38.8 59.3 7.2 67 73 A L H X S+ 0 0 32 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.916 112.3 49.6 -60.2 -43.1 38.6 56.5 9.7 68 74 A L H X S+ 0 0 4 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.908 111.3 51.0 -61.5 -38.0 36.0 54.6 7.6 69 75 A L H X S+ 0 0 3 -4,-2.7 4,-3.0 2,-0.2 5,-0.2 0.925 104.8 56.2 -63.3 -46.5 38.2 55.2 4.5 70 76 A D H X S+ 0 0 52 -4,-2.9 4,-2.0 1,-0.2 -2,-0.2 0.956 111.3 44.2 -52.1 -48.7 41.2 53.7 6.4 71 77 A N H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.938 112.4 51.9 -60.6 -44.3 39.2 50.5 7.1 72 78 A L H X S+ 0 0 3 -4,-2.4 4,-2.0 1,-0.2 5,-0.4 0.895 108.7 50.7 -64.5 -39.4 37.9 50.4 3.5 73 79 A X H X S+ 0 0 27 -4,-3.0 4,-2.2 1,-0.2 -1,-0.2 0.926 108.1 52.1 -58.7 -49.1 41.4 50.7 2.1 74 80 A D H < S+ 0 0 55 -4,-2.0 8,-0.3 -5,-0.2 -2,-0.2 0.857 114.7 43.9 -55.2 -40.1 42.7 47.9 4.3 75 81 A E H < S+ 0 0 10 -4,-2.1 7,-1.9 -5,-0.2 8,-0.6 0.889 131.8 12.3 -72.7 -39.6 39.8 45.6 3.0 76 82 A E H < S+ 0 0 1 -4,-2.0 -3,-0.2 5,-0.2 2,-0.2 0.663 97.0 92.5-124.5 -21.4 39.9 46.4 -0.6 77 83 A N S < S+ 0 0 73 -4,-2.2 5,-0.1 -5,-0.4 2,-0.1 -0.533 77.7 12.6 -84.1 151.9 43.0 48.3 -1.9 78 84 A G S S- 0 0 45 -2,-0.2 3,-0.3 3,-0.1 202,-0.0 -0.194 93.8 -49.9 84.2 179.9 46.0 46.6 -3.2 79 85 A Y S S+ 0 0 182 1,-0.4 2,-0.1 -2,-0.1 -1,-0.1 -0.974 120.9 28.9-138.7 130.2 46.7 43.1 -4.2 80 86 A P S S+ 0 0 58 0, 0.0 -1,-0.4 0, 0.0 2,-0.1 0.516 85.9 178.7 -80.7 139.8 46.1 40.7 -2.6 81 87 A N > - 0 0 4 -3,-0.3 4,-2.7 -5,-0.1 5,-0.2 -0.385 48.8 -87.2 -92.3-177.3 43.2 42.3 -0.8 82 88 A H H > S+ 0 0 12 -7,-1.9 4,-2.4 -8,-0.3 5,-0.2 0.900 129.8 50.8 -62.8 -37.3 41.0 40.6 1.8 83 89 A I H > S+ 0 0 8 -8,-0.6 4,-2.7 1,-0.2 -1,-0.2 0.974 110.5 49.6 -60.7 -51.8 38.7 39.2 -0.9 84 90 A D H > S+ 0 0 23 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.900 110.8 50.5 -50.1 -44.0 41.7 37.8 -2.8 85 91 A L H X S+ 0 0 13 -4,-2.7 4,-2.0 1,-0.2 79,-0.4 0.889 109.2 50.3 -68.2 -37.0 43.0 36.3 0.4 86 92 A W H X S+ 0 0 2 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.930 107.3 53.9 -65.1 -42.3 39.7 34.7 1.1 87 93 A K H X S+ 0 0 58 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.884 106.8 53.2 -58.2 -36.9 39.6 33.2 -2.4 88 94 A Q H X S+ 0 0 70 -4,-2.0 4,-2.6 -5,-0.2 -1,-0.2 0.903 107.2 50.7 -64.3 -43.3 43.0 31.7 -1.7 89 95 A F H X S+ 0 0 1 -4,-2.0 4,-0.8 2,-0.2 -2,-0.2 0.915 110.4 48.8 -61.5 -44.1 41.7 30.1 1.4 90 96 A V H ><>S+ 0 0 0 -4,-2.4 5,-1.5 2,-0.2 3,-1.4 0.965 112.2 49.2 -58.1 -48.4 38.8 28.6 -0.4 91 97 A F H ><5S+ 0 0 71 -4,-2.6 3,-2.0 1,-0.3 -2,-0.2 0.912 106.3 56.3 -60.5 -38.2 41.1 27.3 -3.2 92 98 A A H 3<5S+ 0 0 35 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.683 98.8 62.2 -69.3 -17.4 43.4 25.8 -0.6 93 99 A L T <<5S- 0 0 22 -3,-1.4 -1,-0.3 -4,-0.8 -2,-0.2 0.423 125.0-102.0 -81.3 -1.8 40.4 23.9 0.7 94 100 A G T < 5S+ 0 0 54 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.437 80.1 133.7 95.4 -1.0 40.2 22.1 -2.7 95 101 A V < - 0 0 3 -5,-1.5 -1,-0.3 1,-0.0 -2,-0.1 -0.655 52.6-130.5 -80.3 138.0 37.3 24.1 -4.0 96 102 A T > - 0 0 58 -2,-0.3 4,-2.3 1,-0.1 5,-0.1 -0.532 17.1-113.3 -90.8 158.1 38.0 25.3 -7.6 97 103 A P H > S+ 0 0 77 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.869 118.2 52.1 -50.9 -42.5 37.5 28.9 -8.8 98 104 A E H > S+ 0 0 143 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.956 108.5 48.8 -64.9 -53.1 34.7 27.8 -11.0 99 105 A E H > S+ 0 0 97 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.865 110.5 53.3 -51.6 -39.3 32.9 26.1 -8.2 100 106 A L H < S+ 0 0 3 -4,-2.3 3,-0.4 1,-0.2 -2,-0.2 0.958 110.7 44.7 -66.1 -45.0 33.4 29.2 -6.1 101 107 A E H < S+ 0 0 109 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.725 114.1 51.4 -68.2 -20.8 31.8 31.5 -8.8 102 108 A A H < S+ 0 0 69 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.688 80.9 113.1 -90.9 -23.4 28.9 29.0 -9.3 103 109 A H < - 0 0 57 -4,-1.4 -3,-0.0 -3,-0.4 -4,-0.0 -0.328 61.9-141.9 -51.8 123.8 28.0 28.7 -5.6 104 110 A E - 0 0 141 -2,-0.0 -1,-0.1 1,-0.0 -2,-0.1 -0.869 27.8-114.4 -88.2 116.2 24.5 30.2 -4.9 105 111 A P - 0 0 30 0, 0.0 -65,-0.1 0, 0.0 -64,-0.0 -0.236 35.3-111.5 -51.6 133.9 24.7 31.9 -1.6 106 112 A S >> - 0 0 34 1,-0.1 4,-2.3 -66,-0.1 3,-0.6 -0.257 22.5-110.7 -64.7 158.2 22.4 30.1 0.9 107 113 A E H 3> S+ 0 0 150 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.858 121.0 57.1 -57.6 -33.8 19.3 31.9 2.2 108 114 A A H 3> S+ 0 0 31 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.834 107.9 45.7 -66.2 -34.9 21.0 32.1 5.6 109 115 A A H <> S+ 0 0 0 -3,-0.6 4,-2.5 2,-0.2 5,-0.2 0.865 110.9 52.8 -69.6 -44.0 24.0 34.0 4.1 110 116 A K H X S+ 0 0 77 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.869 111.1 47.8 -62.2 -35.3 21.6 36.3 2.2 111 117 A A H X S+ 0 0 51 -4,-1.9 4,-1.8 -5,-0.2 -1,-0.2 0.840 110.3 50.9 -74.3 -35.0 19.9 37.1 5.5 112 118 A K H X S+ 0 0 0 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.948 112.9 45.7 -66.0 -48.0 23.1 37.7 7.4 113 119 A V H X S+ 0 0 17 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.892 111.2 52.2 -62.2 -39.9 24.3 40.1 4.7 114 120 A A H X S+ 0 0 42 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.844 106.1 55.9 -69.7 -32.1 21.0 41.9 4.5 115 121 A T H X S+ 0 0 10 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.968 109.4 45.2 -61.4 -52.7 21.1 42.3 8.3 116 122 A F H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.937 115.6 47.5 -54.5 -44.5 24.4 44.1 8.0 117 123 A X H X S+ 0 0 39 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.866 104.4 59.1 -70.7 -34.7 23.2 46.2 5.1 118 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0.938 111.6 45.4 -56.7 -43.0 26.3 67.4 -23.8 224 16 B I H >< S+ 0 0 6 -4,-1.5 3,-1.3 1,-0.2 -2,-0.2 0.938 111.8 50.4 -68.0 -48.6 29.1 68.6 -21.6 225 17 B Q H >< S+ 0 0 109 -4,-2.7 3,-0.8 1,-0.3 -1,-0.2 0.857 110.2 51.2 -54.9 -40.0 30.7 70.6 -24.3 226 18 B N H 3< S+ 0 0 126 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.539 122.3 30.8 -80.9 -6.5 27.5 72.3 -25.2 227 19 B K T << S+ 0 0 61 -3,-1.3 -1,-0.3 -4,-0.5 2,-0.3 -0.370 86.3 155.9-143.7 60.5 26.8 73.3 -21.6 228 20 B H X - 0 0 10 -3,-0.8 3,-1.3 1,-0.1 4,-0.2 -0.624 49.0-125.2 -92.7 146.8 30.3 73.7 -20.3 229 21 B X G > S+ 0 0 0 -2,-0.3 3,-1.8 1,-0.3 6,-0.4 0.796 104.3 65.5 -63.9 -30.5 31.1 75.9 -17.3 230 22 B L G 3 S+ 0 0 23 1,-0.3 -1,-0.3 5,-0.1 9,-0.1 0.732 99.3 54.5 -67.5 -20.3 33.7 78.0 -19.0 231 23 B E G < S+ 0 0 126 -3,-1.3 -1,-0.3 4,-0.1 2,-0.2 0.405 83.6 107.3 -91.5 5.2 31.0 79.3 -21.3 232 24 B H S X> S- 0 0 7 -3,-1.8 4,-2.1 -4,-0.2 3,-1.4 -0.570 85.4-114.8 -76.1 146.4 28.8 80.5 -18.4 233 25 B T H 3> S+ 0 0 80 1,-0.3 4,-2.8 -2,-0.2 5,-0.2 0.852 114.7 65.1 -49.1 -34.6 28.7 84.2 -18.0 234 26 B F H 3> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.878 109.8 35.8 -59.0 -38.9 30.4 83.7 -14.6 235 27 B Y H <> S+ 0 0 2 -3,-1.4 4,-2.4 -6,-0.4 -1,-0.2 0.763 109.7 60.7 -87.4 -26.5 33.6 82.4 -16.3 236 28 B V H X S+ 0 0 52 -4,-2.1 4,-0.9 2,-0.2 3,-0.2 0.979 111.8 43.1 -58.7 -49.9 33.4 84.6 -19.3 237 29 B K H ><>S+ 0 0 45 -4,-2.8 5,-2.7 1,-0.2 3,-1.0 0.932 111.4 54.9 -54.5 -50.5 33.7 87.4 -16.7 238 30 B W H ><5S+ 0 0 0 -4,-1.8 3,-1.3 1,-0.2 -1,-0.2 0.890 105.8 51.6 -45.7 -46.7 36.4 85.4 -14.9 239 31 B S H 3<5S+ 0 0 37 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.671 111.5 45.7 -78.0 -18.9 38.5 85.2 -18.0 240 32 B K T <<5S- 0 0 122 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.253 116.6-112.4-100.0 5.9 38.4 88.9 -18.6 241 33 B G T < 5S+ 0 0 24 -3,-1.3 -3,-0.2 -4,-0.4 -2,-0.1 0.708 74.5 136.1 72.6 24.5 39.1 89.7 -15.0 242 34 B E < + 0 0 93 -5,-2.7 2,-0.4 -6,-0.2 -4,-0.2 0.022 34.7 98.4 -99.9 26.0 35.6 91.2 -14.4 243 35 B L - 0 0 11 -6,-0.3 2,-0.1 -5,-0.2 -9,-0.0 -0.870 68.8-124.9-109.5 148.6 34.7 89.6 -11.0 244 36 B T > - 0 0 65 -2,-0.4 4,-1.8 1,-0.1 5,-0.1 -0.467 25.1-113.1 -82.7 160.0 35.0 91.3 -7.7 245 37 B K H > S+ 0 0 96 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.924 119.4 57.4 -55.4 -41.5 37.0 89.9 -4.9 246 38 B E H > S+ 0 0 132 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.870 105.4 47.7 -57.8 -44.0 33.6 89.5 -3.1 247 39 B Q H > S+ 0 0 46 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.848 112.9 51.5 -63.2 -36.5 32.1 87.4 -5.9 248 40 B L H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.938 111.5 44.5 -66.6 -46.5 35.3 85.3 -5.8 249 41 B Q H X S+ 0 0 48 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.822 113.6 52.3 -66.1 -34.5 35.1 84.8 -2.0 250 42 B A H X S+ 0 0 34 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.931 109.8 47.7 -66.5 -50.5 31.4 84.0 -2.2 251 43 B Y H X S+ 0 0 0 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.914 111.9 50.1 -54.4 -46.9 31.9 81.4 -4.9 252 44 B A H < S+ 0 0 0 -4,-2.1 3,-0.5 1,-0.2 4,-0.4 0.935 113.1 45.4 -64.6 -45.7 34.7 79.7 -3.0 253 45 B K H >< S+ 0 0 46 -4,-2.1 3,-1.1 1,-0.2 4,-0.3 0.902 112.1 51.6 -60.2 -42.2 32.7 79.5 0.2 254 46 B D H 3< S+ 0 0 7 -4,-2.5 3,-0.4 1,-0.3 4,-0.3 0.692 102.8 59.5 -76.9 -15.3 29.6 78.3 -1.5 255 47 B Y T >X S+ 0 0 2 -4,-1.3 4,-2.2 -3,-0.5 3,-0.5 0.597 83.7 85.6 -78.2 -13.6 31.5 75.5 -3.3 256 48 B Y H <> S+ 0 0 10 -3,-1.1 4,-2.5 -4,-0.4 5,-0.2 0.837 80.6 57.7 -67.5 -33.0 32.6 74.0 -0.0 257 49 B L H 3> S+ 0 0 46 -3,-0.4 4,-1.4 -4,-0.3 -1,-0.3 0.888 110.6 43.8 -62.3 -43.4 29.4 71.9 0.5 258 50 B H H <> S+ 0 0 0 -3,-0.5 4,-2.4 -4,-0.3 -1,-0.2 0.872 111.0 54.4 -69.6 -41.2 30.0 70.1 -2.8 259 51 B I H < S+ 0 0 9 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.918 112.6 43.3 -60.4 -44.4 33.7 69.7 -2.1 260 52 B K H < S+ 0 0 53 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.787 116.0 49.6 -70.4 -30.2 33.0 68.0 1.2 261 53 B A H >X S+ 0 0 5 -4,-1.4 3,-1.7 -5,-0.2 4,-1.5 0.800 87.4 86.1 -78.5 -28.7 30.2 65.9 -0.4 262 54 B F H >X S+ 0 0 12 -4,-2.4 4,-1.5 1,-0.3 3,-1.1 0.847 85.5 52.0 -46.5 -50.7 32.2 64.7 -3.3 263 55 B P H 3> S+ 0 0 2 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.850 107.9 55.4 -55.7 -30.7 33.8 61.6 -1.5 264 56 B K H <> S+ 0 0 27 -3,-1.7 4,-2.2 -4,-0.3 -2,-0.2 0.820 98.7 59.4 -70.6 -34.6 30.2 60.7 -0.6 265 57 B Y H < S+ 0 0 1 -4,-1.2 3,-2.1 -3,-0.4 4,-0.4 0.941 114.6 54.6 -77.7 -45.9 28.1 54.3 -5.9 270 62 B H H >< S+ 0 0 1 -4,-2.9 3,-2.1 1,-0.3 -2,-0.2 0.945 104.3 55.4 -51.5 -46.4 30.7 52.0 -4.4 271 63 B S T 3< S+ 0 0 9 -4,-3.5 -1,-0.3 1,-0.3 -2,-0.2 0.583 110.9 44.5 -68.0 -10.8 28.2 50.9 -1.8 272 64 B R T < S+ 0 0 77 -3,-2.1 2,-0.4 -4,-0.3 -1,-0.3 0.248 96.8 94.5-110.2 10.0 25.7 49.8 -4.5 273 65 B C < + 0 0 1 -3,-2.1 -223,-0.1 -4,-0.4 127,-0.0 -0.890 40.9 179.1-117.1 127.3 28.1 48.0 -6.8 274 66 B D + 0 0 114 -2,-0.4 2,-1.0 -224,-0.0 -1,-0.1 0.327 56.2 106.7-103.1 1.0 28.9 44.3 -6.9 275 67 B D > - 0 0 61 1,-0.2 4,-2.2 2,-0.1 5,-0.2 -0.772 57.9-160.4 -81.2 106.4 31.4 44.6 -9.8 276 68 B L H > S+ 0 0 42 -2,-1.0 4,-1.7 1,-0.2 -1,-0.2 0.838 87.3 50.1 -59.1 -41.1 34.7 44.1 -8.0 277 69 B E H > S+ 0 0 115 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 110.5 51.0 -68.2 -38.2 36.9 45.7 -10.6 278 70 B A H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.913 107.1 53.8 -65.5 -38.6 34.6 48.7 -10.8 279 71 B R H X S+ 0 0 1 -4,-2.2 4,-2.9 2,-0.2 -1,-0.2 0.880 104.5 55.3 -63.0 -38.8 34.8 49.1 -7.0 280 72 B K H X S+ 0 0 52 -4,-1.7 4,-2.8 2,-0.2 -1,-0.2 0.944 110.1 45.8 -59.0 -48.1 38.6 49.2 -7.2 281 73 B L H X S+ 0 0 31 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.917 112.4 49.9 -62.0 -40.8 38.5 52.0 -9.6 282 74 B L H X S+ 0 0 3 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.946 111.4 50.4 -62.5 -40.7 35.9 53.9 -7.5 283 75 B L H X S+ 0 0 3 -4,-2.9 4,-3.1 1,-0.2 -2,-0.2 0.926 105.3 56.3 -59.8 -47.5 38.2 53.3 -4.5 284 76 B D H X S+ 0 0 53 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.940 110.8 44.3 -51.4 -47.9 41.1 54.7 -6.5 285 77 B N H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.942 112.3 52.4 -63.1 -44.6 39.2 57.9 -7.1 286 78 B L H X S+ 0 0 4 -4,-2.8 4,-2.3 1,-0.2 5,-0.4 0.921 107.9 51.4 -60.3 -42.7 38.0 58.1 -3.5 287 79 B X H X S+ 0 0 28 -4,-3.1 4,-2.7 1,-0.2 -1,-0.2 0.919 108.2 51.2 -57.8 -48.0 41.6 57.7 -2.2 288 80 B D H < S+ 0 0 53 -4,-2.0 8,-0.3 -5,-0.2 -1,-0.2 0.832 114.8 44.6 -55.8 -40.3 42.9 60.5 -4.3 289 81 B E H < S+ 0 0 9 -4,-2.0 7,-2.1 -5,-0.2 8,-0.6 0.892 131.9 11.3 -72.7 -40.1 40.1 62.8 -3.1 290 82 B E H < S+ 0 0 2 -4,-2.3 2,-0.2 5,-0.2 -3,-0.2 0.608 97.3 92.3-125.7 -19.6 40.2 62.1 0.6 291 83 B N S < S+ 0 0 77 -4,-2.7 5,-0.1 -5,-0.4 2,-0.1 -0.584 78.1 12.5 -84.3 150.2 43.2 60.0 1.8 292 84 B G S S- 0 0 45 -2,-0.2 3,-0.3 3,-0.1 -226,-0.0 -0.288 94.2 -48.8 89.0-176.2 46.4 61.6 3.1 293 85 B Y S S+ 0 0 182 1,-0.4 2,-0.1 -2,-0.1 -1,-0.1 -0.967 120.6 28.3-140.6 131.8 47.2 65.2 4.0 294 86 B P S S+ 0 0 60 0, 0.0 -1,-0.4 0, 0.0 2,-0.1 0.612 85.5 179.0 -81.1 141.8 46.6 67.5 2.4 295 87 B N > - 0 0 4 -3,-0.3 4,-2.7 -5,-0.1 5,-0.2 -0.380 48.4 -87.5 -93.1-177.1 43.6 66.0 0.7 296 88 B H H > S+ 0 0 11 -7,-2.1 4,-2.1 -8,-0.3 5,-0.2 0.892 129.8 50.6 -63.9 -36.6 41.4 67.7 -1.8 297 89 B I H > S+ 0 0 9 -8,-0.6 4,-2.4 1,-0.2 3,-0.2 0.968 110.8 49.4 -62.9 -50.3 39.1 69.2 0.9 298 90 B D H > S+ 0 0 22 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.876 110.4 51.3 -50.7 -43.1 42.2 70.5 2.7 299 91 B L H X S+ 0 0 13 -4,-2.7 4,-1.7 1,-0.2 79,-0.4 0.883 108.9 50.2 -68.7 -34.1 43.5 72.0 -0.5 300 92 B W H X S+ 0 0 2 -4,-2.1 4,-2.3 -3,-0.2 -1,-0.2 0.888 107.0 54.3 -70.4 -36.7 40.2 73.8 -1.1 301 93 B K H X S+ 0 0 57 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.932 106.7 52.9 -59.4 -40.8 40.3 75.2 2.4 302 94 B Q H X S+ 0 0 66 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.880 107.6 50.9 -63.3 -41.1 43.7 76.6 1.6 303 95 B F H X S+ 0 0 2 -4,-1.7 4,-1.0 2,-0.2 -1,-0.2 0.917 110.4 48.4 -61.6 -45.2 42.4 78.3 -1.5 304 96 B V H ><>S+ 0 0 0 -4,-2.3 5,-1.5 1,-0.2 3,-0.9 0.931 112.4 49.2 -59.8 -45.3 39.5 79.8 0.4 305 97 B F H ><5S+ 0 0 72 -4,-2.8 3,-1.9 1,-0.3 -2,-0.2 0.908 106.1 56.5 -63.7 -36.9 42.0 81.0 3.1 306 98 B A H 3<5S+ 0 0 32 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.678 99.2 61.6 -68.5 -18.1 44.3 82.4 0.4 307 99 B L T <<5S- 0 0 1 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.455 124.9-100.8 -79.8 -4.7 41.3 84.5 -0.8 308 100 B G T < 5S+ 0 0 56 -3,-1.9 2,-0.3 1,-0.4 -3,-0.2 0.492 79.8 133.7 94.7 5.1 41.1 86.3 2.6 309 101 B V < - 0 0 3 -5,-1.5 -1,-0.4 4,-0.0 -2,-0.1 -0.724 52.7-130.0 -82.9 137.9 38.2 84.4 4.1 310 102 B T > - 0 0 57 -2,-0.3 4,-2.3 1,-0.1 5,-0.1 -0.534 16.8-113.7 -89.4 157.8 38.9 83.3 7.6 311 103 B P H > S+ 0 0 78 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.869 118.3 52.0 -51.5 -42.1 38.4 79.7 8.9 312 104 B E H > S+ 0 0 143 1,-0.2 4,-1.5 2,-0.2 5,-0.2 0.948 108.5 49.2 -64.1 -50.6 35.6 80.8 11.1 313 105 B E H > S+ 0 0 96 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.846 110.5 53.0 -53.1 -39.0 33.8 82.5 8.2 314 106 B L H < S+ 0 0 2 -4,-2.3 3,-0.5 1,-0.2 -2,-0.2 0.949 110.6 44.9 -66.2 -45.6 34.2 79.4 6.2 315 107 B E H < S+ 0 0 112 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.696 114.0 51.8 -68.6 -18.9 32.7 77.2 8.9 316 108 B A H < S+ 0 0 67 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.669 80.3 113.2 -92.5 -21.1 29.9 79.7 9.4 317 109 B H < - 0 0 55 -4,-1.2 -3,-0.0 -3,-0.5 -4,-0.0 -0.328 61.3-142.2 -53.6 126.0 28.8 80.0 5.8 318 110 B E - 0 0 142 1,-0.0 -1,-0.1 -2,-0.0 -2,-0.1 -0.881 28.0-114.8 -88.6 117.2 25.3 78.6 5.2 319 111 B P - 0 0 30 0, 0.0 -65,-0.1 0, 0.0 -64,-0.1 -0.256 35.1-111.3 -50.1 134.3 25.4 76.9 1.8 320 112 B S > - 0 0 34 1,-0.1 4,-2.3 -66,-0.1 3,-0.3 -0.228 22.7-110.8 -62.8 158.9 23.1 78.7 -0.7 321 113 B E H > S+ 0 0 147 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.884 121.4 57.2 -58.7 -35.1 19.9 77.0 -1.9 322 114 B A H > S+ 0 0 30 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.856 107.7 46.1 -64.1 -37.0 21.6 76.8 -5.3 323 115 B A H > S+ 0 0 1 -3,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.900 110.8 52.2 -69.6 -43.6 24.5 74.8 -3.8 324 116 B K H X S+ 0 0 78 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.880 110.7 48.9 -60.2 -37.3 22.2 72.6 -1.9 325 117 B A H X S+ 0 0 51 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.852 110.2 50.8 -70.3 -36.6 20.3 71.8 -5.2 326 118 B K H X S+ 0 0 0 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.965 112.7 45.5 -65.3 -49.9 23.5 71.1 -7.1 327 119 B V H X S+ 0 0 17 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.903 112.0 51.8 -62.2 -40.3 24.7 68.7 -4.4 328 120 B A H X S+ 0 0 44 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.845 106.2 55.0 -67.4 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53.6-175.5-104.6 112.6 21.8 53.2 -12.5 339 131 B L H > S+ 0 0 40 -2,-0.7 4,-2.2 61,-0.2 5,-0.2 0.905 89.6 52.9 -65.8 -38.6 25.4 52.9 -11.4 340 132 B A H > S+ 0 0 0 60,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.892 108.6 48.2 -64.7 -42.0 26.5 54.0 -14.9 341 133 B A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.820 107.3 58.9 -64.4 -33.3 24.3 57.1 -14.7 342 134 B G H X S+ 0 0 0 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.955 109.0 42.8 -58.2 -47.8 25.8 57.8 -11.2 343 135 B V H X S+ 0 0 2 -4,-2.2 4,-3.2 1,-0.2 -2,-0.2 0.853 110.1 56.7 -69.3 -34.5 29.3 57.9 -12.7 344 136 B A H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 -1,-0.2 0.878 102.3 56.2 -64.8 -37.9 28.2 60.0 -15.6 345 137 B A H < S+ 0 0 0 -4,-2.1 4,-0.4 2,-0.2 -1,-0.2 0.958 113.7 39.5 -57.1 -49.4 26.8 62.5 -13.2 346 138 B L H >X S+ 0 0 1 -4,-1.6 4,-2.5 1,-0.2 3,-1.4 0.896 114.1 54.6 -66.5 -39.4 30.3 62.8 -11.7 347 139 B Y H 3X S+ 0 0 14 -4,-3.2 4,-2.8 1,-0.3 5,-0.3 0.882 98.5 63.1 -60.5 -36.8 32.0 62.6 -15.1 348 140 B S H 3< S+ 0 0 0 -4,-2.8 -1,-0.3 2,-0.2 -2,-0.2 0.652 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40 C L H X S+ 0 0 0 -4,-1.2 4,-2.5 2,-0.2 -2,-0.2 0.894 110.2 46.3 -85.0 -42.9 28.2 107.3 -37.2 464 41 C Q H X S+ 0 0 46 -4,-2.5 4,-3.3 2,-0.2 5,-0.3 0.963 113.0 51.7 -55.7 -52.6 25.5 107.3 -39.9 465 42 C A H X S+ 0 0 30 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.917 109.5 49.5 -52.4 -47.5 25.0 103.5 -39.2 466 43 C Y H X S+ 0 0 2 -4,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.962 113.4 46.4 -56.7 -49.1 24.7 104.2 -35.5 467 44 C A H X S+ 0 0 0 -4,-2.5 4,-0.5 1,-0.2 -2,-0.2 0.905 113.9 46.9 -63.4 -43.6 22.1 106.9 -36.2 468 45 C K H >< S+ 0 0 43 -4,-3.3 3,-1.1 1,-0.2 4,-0.3 0.941 113.9 49.0 -58.7 -43.1 20.1 104.8 -38.7 469 46 C D H >< S+ 0 0 5 -4,-2.6 3,-0.8 -5,-0.3 4,-0.4 0.825 102.5 58.6 -77.9 -35.0 20.1 101.8 -36.4 470 47 C Y H >X S+ 0 0 5 -4,-2.2 4,-2.4 -5,-0.2 3,-0.7 0.665 84.7 88.9 -55.1 -23.6 18.9 103.7 -33.2 471 48 C Y H S+ 0 0 46 -3,-0.8 4,-1.1 -4,-0.3 -1,-0.3 0.898 111.5 45.7 -52.5 -47.8 13.9 101.6 -34.1 473 50 C H H <> S+ 0 0 0 -3,-0.7 4,-2.0 -4,-0.4 -2,-0.2 0.911 111.3 50.6 -63.2 -45.2 14.6 102.5 -30.5 474 51 C I H < S+ 0 0 10 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.818 112.3 47.2 -66.1 -31.8 13.7 106.1 -30.8 475 52 C K H < S+ 0 0 85 -4,-2.1 4,-0.4 -5,-0.2 -1,-0.2 0.756 114.4 49.0 -78.8 -26.5 10.3 105.3 -32.5 476 53 C A H >X S+ 0 0 6 -4,-1.1 4,-1.8 -5,-0.2 3,-0.7 0.792 85.9 86.5 -85.9 -27.6 9.6 102.7 -29.8 477 54 C F H 3X S+ 0 0 7 -4,-2.0 4,-1.5 1,-0.3 3,-0.4 0.882 89.2 49.0 -45.7 -51.9 10.3 104.8 -26.8 478 55 C P H >> S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 3,-0.6 0.938 108.7 56.2 -50.4 -43.2 6.8 106.3 -26.6 479 56 C K H <> S+ 0 0 121 -3,-0.7 4,-1.4 -4,-0.4 -2,-0.2 0.885 101.8 56.0 -60.8 -38.0 5.4 102.7 -26.9 480 57 C Y H 3X S+ 0 0 0 -4,-1.8 4,-1.3 -3,-0.4 -1,-0.3 0.879 109.9 45.5 -57.2 -40.8 7.5 101.7 -23.9 481 58 C L H < S+ 0 0 0 -4,-1.3 3,-1.5 1,-0.2 -2,-0.2 0.908 117.5 52.6 -69.7 -42.4 3.6 100.7 -18.5 485 62 C H H >< S+ 0 0 60 -4,-2.5 3,-1.5 1,-0.3 -2,-0.2 0.920 103.8 56.2 -63.1 -36.2 0.9 103.3 -18.5 486 63 C S T 3< S+ 0 0 80 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.609 112.9 43.8 -68.8 -10.0 -1.6 100.8 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74 C L H X S+ 0 0 4 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.911 112.9 49.7 -46.6 -43.1 4.3 108.5 -17.2 498 75 C L H X S+ 0 0 69 -4,-2.4 4,-2.9 -5,-0.2 -1,-0.2 0.898 105.8 54.5 -70.4 -42.6 2.0 110.8 -19.3 499 76 C D H X S+ 0 0 80 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.950 111.1 46.7 -54.0 -51.7 4.2 113.9 -18.7 500 77 C N H X S+ 0 0 7 -4,-2.5 4,-1.9 1,-0.2 3,-0.3 0.949 112.0 50.7 -54.3 -49.8 7.2 111.9 -20.0 501 78 C L H X S+ 0 0 31 -4,-2.6 4,-2.0 1,-0.3 5,-0.5 0.890 108.0 51.6 -61.8 -40.1 5.2 110.7 -22.9 502 79 C X H X S+ 0 0 74 -4,-2.9 4,-1.5 1,-0.2 -1,-0.3 0.886 106.8 55.2 -62.4 -36.4 4.0 114.2 -23.9 503 80 C D H < S+ 0 0 57 -4,-2.0 8,-0.3 -3,-0.3 -2,-0.2 0.898 113.2 42.0 -62.6 -39.6 7.7 115.3 -23.7 504 81 C E H < S+ 0 0 11 -4,-1.9 7,-2.2 -5,-0.2 8,-0.7 0.849 132.4 11.5 -73.4 -39.8 8.7 112.6 -26.3 505 82 C E H < S+ 0 0 98 -4,-2.0 -3,-0.2 5,-0.2 5,-0.2 0.656 93.3 99.0-126.7 -21.7 5.8 112.7 -28.8 506 83 C N S < S- 0 0 127 -4,-1.5 5,-0.1 -5,-0.5 -4,-0.0 -0.459 82.7 -1.3 -75.1 144.3 3.5 115.7 -28.4 507 84 C G S S- 0 0 52 -2,-0.1 3,-0.4 3,-0.1 -4,-0.0 -0.159 96.5 -43.1 77.6-172.8 4.0 118.7 -30.8 508 85 C Y S S+ 0 0 184 1,-0.3 3,-0.0 2,-0.1 -1,-0.0 -0.985 119.8 30.2-142.5 136.7 6.6 119.3 -33.4 509 86 C P S S+ 0 0 57 0, 0.0 -1,-0.3 0, 0.0 -3,-0.1 0.448 83.8 177.5 -81.3 129.7 9.5 118.7 -33.5 510 87 C N > - 0 0 19 -3,-0.4 4,-3.0 -5,-0.2 -5,-0.2 -0.213 50.3 -88.5 -80.0-176.6 9.0 115.8 -31.1 511 88 C H H > S+ 0 0 9 -7,-2.2 4,-2.5 -8,-0.3 5,-0.2 0.906 130.2 50.2 -68.7 -37.4 11.9 113.8 -30.0 512 89 C I H > S+ 0 0 25 -8,-0.7 4,-2.3 2,-0.2 5,-0.2 0.975 112.2 49.1 -56.8 -54.1 11.5 111.4 -33.0 513 90 C D H > S+ 0 0 36 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.920 111.1 49.5 -50.2 -49.5 11.4 114.4 -35.3 514 91 C L H X S+ 0 0 13 -4,-3.0 4,-1.5 1,-0.2 79,-0.4 0.895 109.0 52.8 -58.4 -43.1 14.5 115.8 -33.7 515 92 C W H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.848 106.4 52.4 -61.6 -37.1 16.3 112.5 -34.1 516 93 C K H X S+ 0 0 67 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.879 104.6 57.3 -64.7 -33.8 15.5 112.5 -37.8 517 94 C Q H X S+ 0 0 65 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.852 108.5 46.5 -66.1 -36.9 17.0 116.0 -38.1 518 95 C F H X S+ 0 0 1 -4,-1.5 4,-1.5 2,-0.2 -1,-0.2 0.953 109.5 52.7 -67.7 -52.3 20.2 114.6 -36.7 519 96 C V H <>S+ 0 0 0 -4,-2.4 5,-1.6 1,-0.2 -2,-0.2 0.878 114.4 44.2 -49.9 -38.5 20.1 111.6 -39.1 520 97 C F H ><5S+ 0 0 69 -4,-2.2 3,-1.8 1,-0.2 -1,-0.2 0.859 105.7 59.0 -79.4 -34.0 19.7 114.0 -42.0 521 98 C A H 3<5S+ 0 0 28 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.728 101.1 58.8 -64.6 -22.1 22.3 116.4 -40.8 522 99 C L T 3<5S- 0 0 0 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.434 125.8-100.5 -81.9 -1.7 24.8 113.5 -41.0 523 100 C G T < 5S+ 0 0 49 -3,-1.8 2,-0.4 1,-0.4 -3,-0.2 0.630 78.9 134.0 86.3 15.9 24.0 113.0 -44.8 524 101 C V < - 0 0 6 -5,-1.6 -1,-0.4 -60,-0.0 -2,-0.1 -0.780 50.6-130.9 -89.1 143.6 21.6 110.1 -44.6 525 102 C T > - 0 0 59 -2,-0.4 4,-3.1 1,-0.1 5,-0.2 -0.682 18.2-113.2 -95.8 151.9 18.5 110.6 -46.7 526 103 C P H > S+ 0 0 67 0, 0.0 4,-3.6 0, 0.0 5,-0.2 0.885 121.1 48.6 -42.6 -46.2 14.9 110.2 -45.7 527 104 C E H > S+ 0 0 135 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.956 109.7 49.6 -64.3 -54.4 14.7 107.2 -48.1 528 105 C E H > S+ 0 0 89 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.890 116.5 44.4 -47.5 -45.2 17.9 105.7 -46.8 529 106 C L H >< S+ 0 0 4 -4,-3.1 3,-0.7 2,-0.2 -2,-0.2 0.953 113.0 48.4 -68.3 -52.7 16.5 106.1 -43.3 530 107 C E H 3< S+ 0 0 121 -4,-3.6 -1,-0.2 -5,-0.2 -2,-0.2 0.773 117.8 44.6 -55.9 -29.0 13.0 104.8 -44.1 531 108 C A H 3< S+ 0 0 81 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.598 84.2 112.9 -94.1 -16.4 14.6 101.9 -45.9 532 109 C H << - 0 0 54 -4,-1.2 -3,-0.0 -3,-0.7 -4,-0.0 -0.306 61.2-137.2 -64.0 142.6 17.3 100.9 -43.3 533 110 C E - 0 0 71 1,-0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.905 23.9-113.6-104.0 121.7 16.7 97.5 -41.7 534 111 C P - 0 0 26 0, 0.0 -65,-0.1 0, 0.0 -64,-0.1 -0.238 34.9-113.2 -55.7 135.7 17.3 97.5 -37.9 535 112 C S > - 0 0 31 1,-0.1 4,-2.4 102,-0.0 5,-0.2 -0.190 25.0-109.6 -62.9 161.9 20.3 95.3 -37.0 536 113 C E H > S+ 0 0 153 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.842 124.5 54.3 -60.3 -35.8 19.6 92.1 -35.0 537 114 C A H > S+ 0 0 29 2,-0.2 4,-0.9 3,-0.2 -1,-0.2 0.804 106.8 51.6 -71.1 -26.9 21.3 93.9 -32.1 538 115 C A H >> S+ 0 0 0 2,-0.2 4,-2.5 -3,-0.1 3,-1.3 0.989 111.6 46.1 -64.4 -61.5 18.8 96.8 -32.6 539 116 C K H 3X S+ 0 0 97 -4,-2.4 4,-2.5 1,-0.3 -2,-0.2 0.866 112.8 50.2 -45.0 -43.8 15.9 94.4 -32.5 540 117 C A H 3X S+ 0 0 50 -4,-2.5 4,-1.1 2,-0.2 -1,-0.3 0.762 109.8 51.1 -73.8 -21.4 17.3 92.6 -29.4 541 118 C K H < S+ 0 0 26 -4,-1.2 3,-1.0 -3,-0.5 9,-0.4 0.865 110.7 54.7 -75.7 -35.8 10.1 94.8 -19.1 549 126 C C H 3< S+ 0 0 1 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.699 115.8 38.1 -72.0 -20.3 7.4 97.4 -20.1 550 127 C T T 3< S+ 0 0 63 -4,-1.3 -1,-0.2 7,-0.0 -2,-0.2 0.136 101.3 114.0-107.1 13.4 4.9 94.4 -20.7 551 128 C G S < S- 0 0 24 -3,-1.0 -3,-0.1 2,-0.3 6,-0.0 -0.116 85.3-103.9 -76.7 177.8 6.2 92.5 -17.7 552 129 C D S S+ 0 0 162 1,-0.1 2,-0.6 2,-0.0 -1,-0.1 0.641 107.1 67.2 -72.9 -23.2 4.5 91.7 -14.5 553 130 C S > - 0 0 3 -5,-0.2 4,-1.2 1,-0.1 -2,-0.3 -0.935 56.7-175.1-108.8 115.4 6.5 94.4 -12.7 554 131 C L H > S+ 0 0 36 -2,-0.6 4,-2.1 2,-0.2 5,-0.2 0.820 88.3 57.0 -60.5 -43.9 5.8 98.1 -13.7 555 132 C A H > S+ 0 0 0 60,-0.4 4,-0.8 1,-0.2 -1,-0.2 0.739 107.6 48.4 -66.0 -27.1 8.6 99.4 -11.5 556 133 C A H > S+ 0 0 0 2,-0.2 4,-2.0 -8,-0.2 -1,-0.2 0.822 107.5 54.4 -78.8 -36.4 11.0 97.2 -13.4 557 134 C G H X S+ 0 0 0 -4,-1.2 4,-1.0 -9,-0.4 -8,-0.2 0.872 112.0 45.7 -64.3 -35.4 9.6 98.4 -16.7 558 135 C V H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.796 108.7 56.1 -72.6 -31.8 10.3 101.9 -15.5 559 136 C A H X S+ 0 0 0 -4,-0.8 4,-1.7 1,-0.2 -2,-0.2 0.866 103.2 54.8 -72.2 -31.7 13.8 100.9 -14.3 560 137 C A H X S+ 0 0 0 -4,-2.0 4,-0.5 2,-0.2 -1,-0.2 0.872 109.7 46.1 -68.3 -37.2 14.7 99.7 -17.7 561 138 C L H >X S+ 0 0 2 -4,-1.0 4,-3.3 1,-0.2 3,-1.2 0.920 112.1 51.1 -69.7 -44.1 13.8 103.1 -19.3 562 139 C Y H 3X S+ 0 0 13 -4,-2.3 4,-2.3 1,-0.2 5,-0.3 0.794 99.8 64.9 -59.1 -30.8 15.7 104.8 -16.5 563 140 C S H 3< S+ 0 0 0 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 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