==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 29-SEP-10 3P0R . COMPND 2 MOLECULE: AZOREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR E.V.FILIPPOVA,Z.WAWRZAK,M.KUDRITSKA,A.EDWARDS,A.SAVCHENKO, . 208 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11335.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 75.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 2.4 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 16 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 36.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 0 0 0 0 2 0 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 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 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 X 0 0 169 0, 0.0 2,-0.1 0, 0.0 36,-0.1 0.000 360.0 360.0 360.0 146.4 13.7 34.5 60.7 2 2 A T - 0 0 53 1,-0.1 36,-3.0 88,-0.1 2,-0.5 -0.442 360.0-138.1 -62.9 142.0 16.3 35.7 58.2 3 3 A K E -a 38 0A 111 34,-0.2 88,-1.8 86,-0.2 89,-1.8 -0.923 21.0-175.9-114.5 122.6 14.7 37.5 55.2 4 4 A V E -ab 39 92A 3 34,-2.6 36,-2.6 -2,-0.5 2,-0.5 -0.976 7.3-161.1-124.6 124.8 16.1 36.8 51.8 5 5 A L E -ab 40 93A 4 87,-2.7 89,-2.9 -2,-0.5 2,-0.5 -0.929 1.5-161.9-112.2 128.1 14.9 38.5 48.7 6 6 A F E -ab 41 94A 0 34,-2.8 36,-3.3 -2,-0.5 2,-0.6 -0.909 6.1-160.6-105.4 123.1 15.5 37.1 45.2 7 7 A V E -ab 42 95A 1 87,-3.4 89,-2.6 -2,-0.5 2,-0.5 -0.938 9.5-164.3-108.5 114.7 15.0 39.7 42.4 8 8 A K E +ab 43 96A 31 34,-2.7 36,-2.4 -2,-0.6 37,-0.4 -0.858 14.4 179.0-108.6 128.4 14.5 37.9 39.1 9 9 A A + 0 0 0 87,-1.9 2,-0.2 -2,-0.5 99,-0.1 -0.386 55.9 70.1-128.8 61.5 14.9 39.8 35.8 10 10 A N - 0 0 4 87,-0.1 -1,-0.1 9,-0.0 7,-0.1 -0.688 44.0-174.2-173.9 114.7 14.2 37.4 33.0 11 11 A N + 0 0 98 -2,-0.2 3,-0.1 2,-0.1 -1,-0.0 0.204 52.6 114.6-100.1 12.4 10.9 35.8 32.0 12 12 A R S S- 0 0 101 1,-0.1 5,-0.1 2,-0.0 2,-0.1 -0.464 79.9 -90.4 -73.4 156.1 12.3 33.5 29.4 13 13 A P >> - 0 0 69 0, 0.0 3,-1.8 0, 0.0 4,-1.7 -0.395 26.2-124.5 -72.0 146.7 12.1 29.9 30.1 14 14 A A T 34 S+ 0 0 21 1,-0.3 7,-0.3 2,-0.2 6,-0.1 0.753 109.2 66.8 -53.1 -32.2 15.0 28.1 32.0 15 15 A E T 34 S+ 0 0 179 1,-0.2 -1,-0.3 5,-0.1 3,-0.1 0.807 115.9 25.8 -62.2 -32.6 15.3 25.7 29.1 16 16 A Q T <4 S+ 0 0 124 -3,-1.8 2,-0.6 1,-0.2 -2,-0.2 0.556 114.5 67.0-105.3 -16.2 16.4 28.5 26.9 17 17 A A >X - 0 0 5 -4,-1.7 4,-2.2 1,-0.1 3,-0.7 -0.918 52.7-168.9-117.0 108.0 17.9 31.0 29.3 18 18 A V H 3> S+ 0 0 27 -2,-0.6 4,-2.8 1,-0.2 5,-0.2 0.845 91.6 61.8 -60.3 -30.4 21.1 30.1 31.2 19 19 A S H 3> S+ 0 0 8 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.879 106.4 44.9 -65.6 -33.6 20.6 33.1 33.4 20 20 A V H <> S+ 0 0 2 -3,-0.7 4,-2.9 2,-0.2 5,-0.2 0.903 111.0 52.0 -73.6 -44.4 17.3 31.6 34.6 21 21 A K H X S+ 0 0 91 -4,-2.2 4,-2.2 -7,-0.3 -2,-0.2 0.905 111.3 49.6 -54.8 -41.7 18.8 28.2 35.1 22 22 A L H X S+ 0 0 1 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.949 111.0 47.8 -61.7 -52.8 21.5 29.9 37.2 23 23 A Y H X S+ 0 0 3 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.915 112.9 49.1 -53.4 -46.4 18.9 31.8 39.2 24 24 A E H X S+ 0 0 93 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.887 111.1 49.0 -67.0 -37.8 16.9 28.6 39.8 25 25 A A H X S+ 0 0 32 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.914 112.4 47.5 -71.1 -37.5 19.9 26.6 40.9 26 26 A F H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.932 113.5 49.3 -67.1 -42.7 21.1 29.2 43.3 27 27 A L H X S+ 0 0 17 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.942 112.8 46.2 -58.0 -51.3 17.6 29.5 44.7 28 28 A A H X S+ 0 0 62 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.890 114.5 47.3 -60.4 -42.3 17.2 25.8 45.1 29 29 A S H X S+ 0 0 17 -4,-2.5 4,-2.3 -5,-0.2 5,-0.2 0.929 111.1 51.8 -68.0 -43.6 20.6 25.4 46.7 30 30 A Y H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.921 110.5 48.1 -58.6 -45.0 19.9 28.3 49.1 31 31 A K H < S+ 0 0 102 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.876 111.1 50.7 -66.2 -37.3 16.7 26.8 50.3 32 32 A E H < S+ 0 0 146 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.885 115.4 42.3 -65.7 -43.1 18.3 23.4 50.8 33 33 A A H < S+ 0 0 31 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.845 130.9 24.6 -69.5 -37.0 21.1 24.9 52.9 34 34 A H >< + 0 0 42 -4,-2.5 3,-1.6 -5,-0.2 -1,-0.2 -0.510 66.7 161.5-131.9 64.0 18.8 27.3 54.9 35 35 A P T 3 S+ 0 0 97 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.682 75.1 57.0 -64.8 -16.8 15.2 25.9 54.9 36 36 A N T 3 S+ 0 0 124 2,-0.1 2,-0.1 -5,-0.0 -5,-0.1 0.561 83.7 102.5 -87.6 -15.0 14.1 28.1 57.9 37 37 A D S < S- 0 0 33 -3,-1.6 2,-1.0 -6,-0.1 -34,-0.2 -0.447 80.4-118.8 -68.9 145.9 15.0 31.4 56.1 38 38 A T E -a 3 0A 69 -36,-3.0 -34,-2.6 -2,-0.1 2,-0.5 -0.797 35.2-169.5 -89.5 105.6 12.0 33.3 54.7 39 39 A V E -a 4 0A 30 -2,-1.0 2,-0.4 -36,-0.2 -34,-0.2 -0.871 5.7-175.7 -99.8 126.2 12.7 33.5 51.0 40 40 A V E -a 5 0A 64 -36,-2.6 -34,-2.8 -2,-0.5 2,-0.5 -0.966 13.7-146.8-119.1 136.7 10.6 35.7 48.8 41 41 A E E -a 6 0A 96 -2,-0.4 2,-0.6 -36,-0.2 -34,-0.2 -0.888 6.2-164.8-100.6 132.8 10.8 36.0 45.0 42 42 A L E -a 7 0A 10 -36,-3.3 -34,-2.7 -2,-0.5 2,-0.8 -0.958 6.5-162.8-114.2 107.3 10.2 39.3 43.2 43 43 A D E > -a 8 0A 29 -2,-0.6 3,-2.4 -36,-0.2 4,-0.4 -0.830 5.1-159.2 -95.2 109.1 9.7 38.7 39.6 44 44 A L G > S+ 0 0 2 -36,-2.4 3,-1.1 -2,-0.8 -1,-0.2 0.788 88.1 63.5 -64.7 -24.1 10.2 42.0 37.9 45 45 A Y G 3 S+ 0 0 77 -37,-0.4 -1,-0.3 1,-0.2 -36,-0.1 0.557 101.9 51.1 -75.9 -8.1 8.2 40.9 34.8 46 46 A K G < S+ 0 0 155 -3,-2.4 -1,-0.2 2,-0.0 2,-0.2 0.418 100.4 84.4 -97.6 -3.0 5.1 40.5 37.0 47 47 A E S < S- 0 0 58 -3,-1.1 2,-0.7 -4,-0.4 -5,-0.0 -0.615 80.8-119.1-100.9 157.5 5.4 44.0 38.5 48 48 A E - 0 0 160 -2,-0.2 -3,-0.1 1,-0.0 -2,-0.0 -0.897 34.0-178.3 -94.0 115.9 4.2 47.4 37.3 49 49 A L - 0 0 26 -2,-0.7 3,-0.1 -5,-0.1 61,-0.1 -0.692 8.2-163.4-120.6 76.8 7.4 49.4 37.0 50 50 A P - 0 0 61 0, 0.0 2,-0.1 0, 0.0 3,-0.0 -0.292 31.2-104.7 -58.5 141.2 6.6 52.9 35.9 51 51 A Y - 0 0 188 1,-0.1 2,-0.5 62,-0.0 5,-0.2 -0.375 31.7-106.2 -67.7 146.5 9.7 54.7 34.6 52 52 A V + 0 0 51 -2,-0.1 2,-0.2 -3,-0.1 -1,-0.1 -0.630 59.6 135.7 -72.8 120.2 11.5 57.3 36.6 53 53 A G >> - 0 0 32 -2,-0.5 4,-1.7 -3,-0.0 3,-0.5 -0.691 69.9 -51.9-144.6-159.5 10.9 60.8 35.4 54 54 A V H 3> S+ 0 0 93 1,-0.2 4,-3.0 -2,-0.2 5,-0.5 0.810 128.8 55.0 -58.4 -37.4 10.1 64.3 36.7 55 55 A D H 3> S+ 0 0 69 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.932 113.2 42.2 -64.6 -41.5 7.0 63.1 38.8 56 56 A X H <> S+ 0 0 11 -3,-0.5 4,-1.3 -5,-0.2 -1,-0.2 0.745 117.9 46.8 -74.4 -24.8 9.2 60.5 40.6 57 57 A I H X S+ 0 0 100 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.935 119.8 36.6 -83.8 -51.8 12.1 62.9 41.0 58 58 A N H X S+ 0 0 71 -4,-3.0 4,-3.0 2,-0.2 5,-0.2 0.886 117.2 56.0 -59.8 -43.4 10.1 65.9 42.3 59 59 A G H X S+ 0 0 0 -4,-2.2 4,-3.0 -5,-0.5 -3,-0.2 0.921 108.4 44.2 -56.4 -50.3 7.8 63.5 44.2 60 60 A T H X S+ 0 0 36 -4,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.889 114.1 51.8 -68.4 -37.0 10.6 61.9 46.2 61 61 A F H X S+ 0 0 129 -4,-1.8 4,-1.1 1,-0.2 -2,-0.2 0.955 114.8 41.2 -60.8 -53.4 12.2 65.3 46.8 62 62 A K H X>S+ 0 0 51 -4,-3.0 5,-2.6 2,-0.2 4,-0.8 0.884 112.6 54.7 -61.0 -41.9 8.9 66.7 48.2 63 63 A A H ><5S+ 0 0 36 -4,-3.0 3,-1.2 1,-0.2 -1,-0.2 0.924 105.1 53.5 -59.7 -46.7 8.1 63.6 50.1 64 64 A G H 3<5S+ 0 0 71 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.761 112.5 44.5 -56.7 -32.9 11.4 63.7 51.9 65 65 A K H 3<5S- 0 0 128 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.535 113.9-116.5 -88.8 -11.9 10.7 67.3 53.0 66 66 A G T <<5 + 0 0 64 -3,-1.2 -3,-0.2 -4,-0.8 2,-0.1 0.717 65.1 147.2 77.9 24.3 7.1 66.5 54.0 67 67 A F < - 0 0 123 -5,-2.6 -1,-0.2 -6,-0.1 -2,-0.1 -0.444 54.5 -84.6 -91.4 166.6 5.7 68.9 51.3 68 68 A D - 0 0 147 -2,-0.1 2,-0.3 1,-0.0 -1,-0.1 -0.312 46.0-162.1 -71.1 149.9 2.5 68.6 49.3 69 69 A L - 0 0 63 -7,-0.0 2,-0.1 -2,-0.0 -1,-0.0 -0.906 21.0-110.2-133.7 157.1 2.5 66.5 46.2 70 70 A T > - 0 0 59 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.403 41.0-107.2 -77.9 166.8 0.4 66.1 43.1 71 71 A E H > S+ 0 0 133 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.898 122.5 50.2 -63.2 -40.1 -1.5 62.9 42.8 72 72 A E H > S+ 0 0 108 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.864 110.4 49.8 -65.3 -37.1 0.8 61.6 40.1 73 73 A E H > S+ 0 0 13 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.927 111.4 49.5 -65.8 -45.5 3.9 62.5 42.3 74 74 A A H X S+ 0 0 38 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.888 110.5 49.8 -62.5 -43.7 2.3 60.7 45.3 75 75 A K H X S+ 0 0 125 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.895 109.9 50.6 -64.2 -41.8 1.7 57.6 43.2 76 76 A A H X S+ 0 0 18 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.953 111.3 48.0 -60.1 -46.6 5.2 57.6 41.8 77 77 A V H X S+ 0 0 10 -4,-2.4 4,-3.2 1,-0.2 -2,-0.2 0.884 109.5 54.1 -59.3 -39.3 6.7 57.8 45.4 78 78 A A H X S+ 0 0 59 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.880 107.9 48.8 -67.8 -41.7 4.4 55.0 46.6 79 79 A V H X S+ 0 0 32 -4,-2.0 4,-1.4 2,-0.2 3,-0.3 0.969 115.6 43.9 -57.1 -58.4 5.6 52.6 43.8 80 80 A A H X S+ 0 0 1 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.921 112.2 54.1 -53.4 -45.5 9.3 53.4 44.6 81 81 A D H X S+ 0 0 46 -4,-3.2 4,-2.7 1,-0.2 -1,-0.2 0.840 102.5 57.2 -59.9 -41.7 8.6 53.1 48.4 82 82 A K H X S+ 0 0 114 -4,-1.9 4,-1.6 -3,-0.3 -1,-0.2 0.946 115.1 36.0 -54.4 -53.2 7.1 49.6 48.1 83 83 A Y H X S+ 0 0 0 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.931 116.9 52.9 -68.9 -45.3 10.2 48.2 46.4 84 84 A L H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.912 109.4 49.1 -57.8 -45.5 12.6 50.2 48.5 85 85 A N H X S+ 0 0 61 -4,-2.7 4,-2.3 -5,-0.2 -1,-0.2 0.910 111.0 49.2 -64.0 -39.9 11.1 49.1 51.8 86 86 A Q H X S+ 0 0 59 -4,-1.6 4,-1.2 -5,-0.2 -1,-0.2 0.894 112.9 48.5 -64.3 -42.4 11.1 45.5 50.8 87 87 A F H < S+ 0 0 0 -4,-2.5 3,-0.2 2,-0.2 -2,-0.2 0.906 112.5 47.5 -63.3 -46.7 14.8 45.8 49.7 88 88 A L H < S+ 0 0 49 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.862 109.9 53.3 -61.9 -37.3 15.7 47.6 53.0 89 89 A E H < S+ 0 0 119 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.780 90.2 94.8 -73.9 -23.3 13.9 45.0 55.1 90 90 A A < - 0 0 5 -4,-1.2 -86,-0.2 -3,-0.2 3,-0.1 -0.460 60.3-158.2 -70.9 131.5 15.7 42.1 53.5 91 91 A D S S+ 0 0 80 -88,-1.8 46,-1.9 1,-0.2 2,-0.3 0.804 85.0 20.5 -69.5 -36.6 18.8 40.8 55.3 92 92 A K E -bc 4 137A 20 -89,-1.8 -87,-2.7 44,-0.2 2,-0.4 -0.991 69.1-164.6-136.1 145.8 20.1 39.3 52.0 93 93 A V E -bc 5 138A 0 44,-2.3 46,-2.2 -2,-0.3 2,-0.5 -0.999 1.8-163.7-135.0 132.9 19.3 40.1 48.3 94 94 A V E -bc 6 139A 0 -89,-2.9 -87,-3.4 -2,-0.4 2,-0.5 -0.980 5.8-159.8-118.3 122.0 20.0 38.0 45.3 95 95 A F E -bc 7 140A 0 44,-2.7 46,-3.0 -2,-0.5 2,-0.5 -0.895 5.2-170.4-100.8 127.9 19.9 39.5 41.8 96 96 A G E +bc 8 141A 4 -89,-2.6 -87,-1.9 -2,-0.5 46,-0.2 -0.958 23.8 145.1-119.8 119.3 19.5 37.2 38.8 97 97 A F E - c 0 142A 0 44,-2.7 46,-0.9 -2,-0.5 -87,-0.1 -1.000 38.2-129.9-152.9 151.9 19.9 38.7 35.4 98 98 A P E - c 0 143A 4 0, 0.0 2,-0.6 0, 0.0 46,-0.2 -0.379 30.1-113.1 -82.6 173.0 21.1 38.2 31.9 99 99 A L + 0 0 21 44,-1.1 2,-0.4 5,-0.1 46,-0.3 -0.965 43.6 170.0-102.9 114.0 23.4 40.5 29.8 100 100 A W B > -E 103 0B 86 3,-3.0 3,-1.7 -2,-0.6 44,-0.0 -0.994 68.9 -6.1-125.8 127.9 21.3 41.8 27.0 101 101 A N T 3 S- 0 0 157 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.959 131.4 -56.2 53.3 48.5 22.5 44.6 24.7 102 102 A L T 3 S+ 0 0 68 -3,-0.2 56,-2.1 1,-0.2 -1,-0.3 0.371 124.4 52.5 71.3 -2.1 25.6 45.0 27.0 103 103 A T B < S-Ef 100 158B 49 -3,-1.7 -3,-3.0 54,-0.1 56,-0.3 -0.725 92.2 -62.8-148.0-170.8 23.6 45.6 30.2 104 104 A I - 0 0 6 54,-0.6 -5,-0.1 -2,-0.2 -1,-0.1 -0.399 66.2 -81.7 -77.5 158.3 20.9 44.5 32.5 105 105 A P >> - 0 0 5 0, 0.0 4,-1.7 0, 0.0 3,-1.0 -0.338 40.5-118.5 -55.9 138.7 17.2 44.3 31.4 106 106 A A H 3> S+ 0 0 57 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.835 113.0 64.9 -54.1 -30.3 15.6 47.7 31.6 107 107 A V H 3> S+ 0 0 31 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.907 105.7 43.6 -57.2 -40.7 13.1 46.3 34.2 108 108 A L H <> S+ 0 0 1 -3,-1.0 4,-2.3 2,-0.2 -1,-0.2 0.840 108.6 58.1 -74.8 -30.9 16.1 45.8 36.6 109 109 A H H X S+ 0 0 85 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.961 109.3 44.6 -60.5 -48.1 17.4 49.2 35.6 110 110 A T H X S+ 0 0 6 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.925 111.0 54.5 -62.4 -43.7 14.1 50.8 36.8 111 111 A Y H X S+ 0 0 0 -4,-2.1 4,-1.1 -5,-0.2 -1,-0.2 0.928 109.9 46.3 -54.5 -46.5 14.1 48.7 39.9 112 112 A I H >X S+ 0 0 0 -4,-2.3 4,-1.1 1,-0.2 3,-0.5 0.896 106.4 58.7 -67.6 -39.2 17.6 50.0 40.8 113 113 A D H >< S+ 0 0 56 -4,-2.4 3,-0.8 1,-0.2 -1,-0.2 0.910 103.5 53.6 -52.9 -42.1 16.5 53.5 40.0 114 114 A Y H 3< S+ 0 0 3 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.827 102.1 58.8 -61.6 -33.8 13.8 53.1 42.7 115 115 A L H << S+ 0 0 0 -4,-1.1 2,-1.0 -3,-0.5 -1,-0.2 0.717 80.5 94.2 -74.4 -20.2 16.5 52.0 45.3 116 116 A N << + 0 0 71 -4,-1.1 2,-0.4 -3,-0.8 -1,-0.1 -0.611 53.5 146.2 -76.0 102.6 18.5 55.3 45.0 117 117 A R >>> - 0 0 31 -2,-1.0 4,-2.3 -33,-0.0 3,-2.3 -0.948 48.8-123.5-148.6 114.6 17.0 57.4 47.9 118 118 A A B 345S+g 122 0C 53 -2,-0.4 5,-0.2 1,-0.3 -2,-0.0 -0.308 101.5 20.4 -55.0 132.9 18.7 59.9 50.1 119 119 A G T 345S+ 0 0 54 3,-3.0 -1,-0.3 1,-0.1 4,-0.2 0.257 126.7 55.3 89.2 -7.7 18.2 59.0 53.8 120 120 A K T <45S+ 0 0 84 -3,-2.3 -2,-0.2 2,-0.5 3,-0.1 0.742 122.3 10.6-121.8 -59.1 17.5 55.3 52.9 121 121 A T T <5S+ 0 0 0 -4,-2.3 11,-2.6 1,-0.3 12,-0.6 0.616 137.0 2.1-102.2 -14.3 20.2 53.8 50.8 122 122 A F E < -gH 118 131C 9 -5,-1.1 -3,-3.0 9,-0.3 -2,-0.5 -0.961 64.0-142.3-156.0 167.4 22.8 56.6 51.2 123 123 A K E - H 0 130C 105 7,-2.0 7,-2.3 -2,-0.3 2,-0.2 -0.995 18.7-121.8-133.9 145.0 23.1 59.9 53.0 124 124 A Y + 0 0 173 -2,-0.3 -2,-0.0 5,-0.2 0, 0.0 -0.582 33.1 178.3 -75.8 142.1 24.7 63.2 52.1 125 125 A T > - 0 0 39 -2,-0.2 3,-1.8 1,-0.0 -2,-0.0 -0.941 46.6-102.0-135.2 166.6 27.4 64.5 54.3 126 126 A P T 3 S+ 0 0 123 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 0.684 124.9 44.8 -64.1 -10.7 29.6 67.5 54.1 127 127 A E T 3 S- 0 0 167 1,-0.4 -3,-0.0 0, 0.0 0, 0.0 0.248 127.9 -75.2-115.7 14.3 32.5 65.3 52.9 128 128 A G < - 0 0 28 -3,-1.8 -1,-0.4 2,-0.0 -5,-0.1 -0.426 69.2 -36.4 116.1 167.7 30.4 63.3 50.3 129 129 A P - 0 0 71 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.292 45.5-157.7 -61.2 144.2 27.8 60.5 50.2 130 130 A V E -H 123 0C 68 -7,-2.3 -7,-2.0 40,-0.0 2,-0.1 -0.998 20.0-125.5-123.9 121.2 27.9 57.5 52.7 131 131 A G E -H 122 0C 24 -2,-0.4 -9,-0.3 -9,-0.2 3,-0.3 -0.436 14.6-159.4 -65.5 142.4 26.2 54.3 51.7 132 132 A L S S+ 0 0 69 -11,-2.6 3,-0.3 38,-0.2 39,-0.2 0.448 74.3 74.9-106.5 -0.2 23.7 53.0 54.3 133 133 A I > + 0 0 2 37,-2.9 3,-2.1 -12,-0.6 40,-0.2 0.056 50.3 128.6-103.0 28.0 23.4 49.2 53.4 134 134 A G T 3 S+ 0 0 44 -3,-0.3 39,-0.3 1,-0.3 -1,-0.2 0.759 73.9 52.0 -47.7 -32.5 26.7 48.1 54.8 135 135 A D T 3 S+ 0 0 140 -3,-0.3 2,-0.3 37,-0.1 -1,-0.3 0.604 89.1 97.3 -83.8 -11.6 25.0 45.3 56.8 136 136 A K < - 0 0 11 -3,-2.1 2,-0.4 -44,-0.0 37,-0.4 -0.639 66.7-140.5 -87.4 132.5 23.1 43.8 53.8 137 137 A K E -c 92 0A 111 -46,-1.9 -44,-2.3 -2,-0.3 2,-0.4 -0.787 21.1-166.8 -92.2 133.6 24.6 40.8 51.9 138 138 A I E -c 93 0A 0 -2,-0.4 38,-2.2 35,-0.3 2,-0.4 -0.941 11.3-168.4-124.0 138.8 24.2 40.9 48.1 139 139 A A E -cd 94 176A 0 -46,-2.2 -44,-2.7 -2,-0.4 2,-0.5 -0.989 7.0-158.7-121.4 137.3 24.7 38.2 45.5 140 140 A L E -cd 95 177A 0 36,-2.5 38,-2.6 -2,-0.4 2,-0.5 -0.971 6.8-170.8-114.6 124.5 24.8 38.9 41.8 141 141 A L E +cd 96 178A 2 -46,-3.0 -44,-2.7 -2,-0.5 2,-0.4 -0.953 13.8 168.0-119.1 115.9 24.1 36.1 39.4 142 142 A N E -cd 97 179A 0 36,-2.5 38,-2.3 -2,-0.5 2,-0.4 -0.970 17.9-172.0-130.9 138.8 24.7 36.7 35.7 143 143 A A E +cd 98 180A 5 -46,-0.9 -44,-1.1 -2,-0.4 2,-0.3 -0.973 11.2 174.8-121.7 145.1 24.9 34.5 32.6 144 144 A R E - d 0 181A 19 36,-2.0 38,-1.3 -2,-0.4 39,-0.5 -0.984 31.9-136.8-150.2 137.4 26.0 35.9 29.2 145 145 A G S S+ 0 0 17 -2,-0.3 40,-2.0 -46,-0.3 39,-1.6 0.833 87.3 49.7 -70.2 -32.8 26.6 34.0 26.0 146 146 A G S S- 0 0 20 38,-0.2 36,-0.7 37,-0.1 2,-0.5 -0.467 93.8 -98.0 -97.1 172.0 29.9 35.7 25.1 147 147 A V + 0 0 23 34,-0.2 6,-0.4 35,-0.2 -2,-0.1 -0.805 39.4 166.8 -94.5 131.6 33.0 36.3 27.2 148 148 A Y + 0 0 41 -2,-0.5 9,-0.2 -4,-0.1 -1,-0.1 0.333 62.6 77.7-123.0 4.3 33.3 39.7 28.8 149 149 A S S S+ 0 0 79 1,-0.1 2,-0.3 6,-0.0 -1,-0.1 0.626 111.7 3.1 -89.3 -12.5 36.2 39.1 31.3 150 150 A E S S+ 0 0 141 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 -0.938 101.3 45.0-158.2 170.4 38.8 39.3 28.5 151 151 A G S > S- 0 0 52 -2,-0.3 3,-1.9 1,-0.2 4,-0.3 -0.211 105.5 -33.3 81.6-171.6 38.9 40.0 24.7 152 152 A P T 3 S+ 0 0 142 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.719 135.6 50.9 -61.5 -21.8 37.3 42.6 22.6 153 153 A A T > S+ 0 0 27 -3,-0.4 3,-1.5 -6,-0.4 4,-0.2 0.471 81.4 95.6 -91.0 -2.4 34.1 42.8 24.7 154 154 A A G X S+ 0 0 27 -3,-1.9 3,-0.8 1,-0.3 -1,-0.2 0.847 82.5 50.9 -63.2 -34.5 35.9 43.3 28.0 155 155 A E G 3 S+ 0 0 169 -4,-0.3 -1,-0.3 -3,-0.3 -2,-0.1 0.590 107.9 53.8 -80.8 -8.5 35.5 47.1 28.0 156 156 A V G < + 0 0 56 -3,-1.5 2,-0.7 -4,-0.1 -1,-0.2 0.156 67.1 127.4-113.3 20.9 31.8 47.1 27.3 157 157 A E < + 0 0 21 -3,-0.8 -54,-0.1 -9,-0.2 -3,-0.0 -0.673 21.4 156.4 -75.5 112.4 30.5 44.8 30.1 158 158 A X B +f 103 0B 88 -56,-2.1 -54,-0.6 -2,-0.7 -1,-0.1 0.010 52.3 70.7-128.6 25.3 27.8 47.0 31.6 159 159 A A S > S+ 0 0 0 -56,-0.3 4,-2.3 3,-0.1 5,-0.2 0.772 109.3 23.7-103.3 -71.7 25.5 44.5 33.3 160 160 A V H > S+ 0 0 19 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.925 125.8 54.3 -55.7 -49.4 27.4 43.1 36.4 161 161 A K H > S+ 0 0 128 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.887 108.2 50.1 -55.2 -38.8 29.5 46.2 36.4 162 162 A Y H > S+ 0 0 69 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.975 114.8 40.9 -63.7 -54.4 26.3 48.3 36.6 163 163 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.924 115.9 50.6 -63.7 -44.8 24.7 46.5 39.4 164 164 A A H X S+ 0 0 27 -4,-3.3 4,-2.5 -5,-0.2 -1,-0.2 0.882 109.6 51.9 -58.6 -41.7 27.9 46.1 41.3 165 165 A S H X S+ 0 0 71 -4,-2.1 4,-2.1 -5,-0.3 -1,-0.2 0.909 112.4 42.8 -64.6 -45.3 28.6 49.9 41.0 166 166 A X H X S+ 0 0 32 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.914 114.3 50.8 -68.7 -43.3 25.2 51.0 42.3 167 167 A X H <>S+ 0 0 0 -4,-2.7 5,-2.4 -5,-0.2 4,-0.4 0.923 111.0 50.4 -60.4 -40.7 25.3 48.4 45.2 168 168 A G H ><5S+ 0 0 38 -4,-2.5 3,-1.4 -5,-0.2 -2,-0.2 0.920 106.8 53.4 -62.9 -41.2 28.8 49.7 46.1 169 169 A F H 3<5S+ 0 0 74 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.882 104.9 55.2 -57.9 -38.4 27.5 53.2 46.1 170 170 A F T 3<5S- 0 0 0 -4,-2.0 -37,-2.9 -39,-0.2 -1,-0.3 0.539 127.9-102.6 -73.7 -4.3 24.8 52.1 48.5 171 171 A G T < 5 + 0 0 19 -3,-1.4 2,-0.2 -4,-0.4 -3,-0.2 0.567 65.9 156.9 94.8 12.0 27.6 50.8 50.7 172 172 A A < - 0 0 8 -5,-2.4 2,-0.3 -6,-0.2 -1,-0.3 -0.503 17.4-175.2 -69.3 139.0 27.4 47.1 50.0 173 173 A T + 0 0 85 -37,-0.4 -35,-0.3 -39,-0.3 -1,-0.0 -0.894 55.1 21.8-130.9 160.7 30.6 45.1 50.7 174 174 A N S S+ 0 0 157 -2,-0.3 -1,-0.2 1,-0.1 2,-0.1 0.901 77.7 178.4 51.6 43.9 31.9 41.6 50.2 175 175 A X - 0 0 51 -3,-0.2 2,-0.4 -38,-0.1 -36,-0.2 -0.431 24.6-129.3 -73.5 152.9 29.3 40.9 47.6 176 176 A E E -d 139 0A 75 -38,-2.2 -36,-2.5 -2,-0.1 2,-0.4 -0.853 22.5-168.8-102.0 139.9 29.2 37.5 45.9 177 177 A T E -d 140 0A 61 -2,-0.4 2,-0.4 -38,-0.2 -36,-0.2 -0.996 8.2-173.4-130.2 133.0 29.2 37.3 42.1 178 178 A V E -d 141 0A 3 -38,-2.6 -36,-2.5 -2,-0.4 2,-0.5 -0.989 11.6-177.9-123.1 119.3 28.6 34.2 40.1 179 179 A V E -d 142 0A 50 -2,-0.4 2,-0.5 -38,-0.2 -36,-0.2 -0.973 15.0-168.6-119.7 129.8 29.1 34.6 36.3 180 180 A I E +d 143 0A 3 -38,-2.3 -36,-2.0 -2,-0.5 2,-0.3 -0.985 28.6 163.6-110.0 119.6 28.5 32.0 33.7 181 181 A E E +d 144 0A 38 -2,-0.5 -36,-0.2 -38,-0.2 -34,-0.2 -0.977 38.2 31.5-140.8 149.8 30.0 33.2 30.4 182 182 A G > + 0 0 0 -38,-1.3 4,-2.9 -36,-0.7 -35,-0.2 0.276 66.9 122.1 100.2 -8.1 31.0 32.0 26.9 183 183 A H T 4 S+ 0 0 11 -39,-0.5 7,-0.3 1,-0.2 -38,-0.1 0.742 82.3 40.0 -64.3 -26.7 28.7 29.1 26.4 184 184 A N T 4 S+ 0 0 123 -39,-1.6 -1,-0.2 -40,-0.2 -38,-0.2 0.817 117.2 48.5 -86.9 -35.2 27.2 30.6 23.1 185 185 A Q T 4 S+ 0 0 111 -40,-2.0 -2,-0.2 1,-0.3 -39,-0.1 0.840 123.3 32.9 -73.2 -35.5 30.5 31.9 21.8 186 186 A F S >< S+ 0 0 102 -4,-2.9 3,-2.3 -41,-0.4 4,-0.3 -0.657 74.2 172.6-118.1 72.5 32.3 28.6 22.5 187 187 A P G > S+ 0 0 83 0, 0.0 3,-1.4 0, 0.0 4,-0.4 0.779 72.9 62.7 -57.3 -29.7 29.5 26.2 21.8 188 188 A D G 3 S+ 0 0 162 1,-0.3 4,-0.2 2,-0.1 3,-0.1 0.668 110.7 41.2 -70.9 -12.3 31.7 23.0 22.1 189 189 A K G <> S+ 0 0 111 -3,-2.3 4,-2.9 -7,-0.2 -1,-0.3 0.305 83.9 105.4-113.1 9.1 32.4 24.0 25.7 190 190 A A H <> S+ 0 0 23 -3,-1.4 4,-2.6 -4,-0.3 5,-0.3 0.927 80.5 47.2 -60.3 -49.6 28.8 25.1 26.6 191 191 A E H > S+ 0 0 162 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.901 115.4 45.9 -59.8 -42.8 28.0 22.0 28.7 192 192 A E H > S+ 0 0 129 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.916 113.5 49.5 -65.0 -45.2 31.3 22.2 30.6 193 193 A I H X S+ 0 0 39 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.928 115.2 42.3 -61.9 -47.8 31.0 26.0 31.2 194 194 A I H X S+ 0 0 32 -4,-2.6 4,-2.7 -5,-0.2 5,-0.2 0.925 112.8 53.1 -68.3 -43.4 27.4 25.8 32.5 195 195 A T H X S+ 0 0 68 -4,-2.2 4,-1.8 -5,-0.3 -2,-0.2 0.947 111.1 46.3 -57.9 -48.6 28.0 22.7 34.7 196 196 A A H X S+ 0 0 60 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.906 113.0 51.4 -58.4 -44.5 31.0 24.4 36.3 197 197 A G H X S+ 0 0 7 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.885 108.0 49.8 -60.6 -42.4 28.9 27.6 36.8 198 198 A L H X S+ 0 0 43 -4,-2.7 4,-1.7 2,-0.2 -1,-0.2 0.831 110.6 51.0 -68.1 -31.4 26.0 25.8 38.4 199 199 A E H X S+ 0 0 114 -4,-1.8 4,-2.3 -5,-0.2 -2,-0.2 0.916 110.5 49.1 -69.7 -42.2 28.4 24.0 40.8 200 200 A E H X S+ 0 0 91 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.910 108.2 55.2 -62.3 -42.5 29.9 27.4 41.7 201 201 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.901 108.1 47.8 -56.5 -42.9 26.4 28.7 42.3 202 202 A A H X S+ 0 0 37 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.904 111.0 50.5 -69.3 -38.8 25.7 25.9 44.8 203 203 A K H X S+ 0 0 134 -4,-2.3 4,-0.8 2,-0.2 -2,-0.2 0.937 113.9 44.2 -59.9 -47.7 28.9 26.5 46.7 204 204 A V H >X S+ 0 0 10 -4,-2.4 4,-2.3 1,-0.2 3,-0.9 0.905 111.4 54.3 -65.6 -43.0 28.3 30.3 47.0 205 205 A A H 3< S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.847 103.9 56.4 -61.2 -35.2 24.7 29.7 47.9 206 206 A N H 3< S+ 0 0 77 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.755 116.6 33.9 -70.9 -22.7 25.8 27.4 50.7 207 207 A K H << 0 0 190 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.654 360.0 360.0 -97.7 -23.7 27.9 30.1 52.3 208 208 A F < 0 0 13 -4,-2.3 -2,-0.1 -5,-0.1 -3,-0.1 0.876 360.0 360.0 -58.8 360.0 25.8 33.1 51.4