==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 09-MAR-10 2X8H . COMPND 2 MOLECULE: THIOREDOXIN GLUTATHIONE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA MANSONI; . AUTHOR F.ANGELUCCI,D.DIMASTROGIOVANNI,G.BOUMIS,M.BRUNORI,A.E.MIELE, . 588 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27945.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 429 73.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 14.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 47 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 159 27.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.2 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 4 0 2 0 1 1 0 1 4 2 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 2 5 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 PARALLEL BRIDGES PER LADDER . 5 0 3 1 3 1 1 2 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 . 1 2 2 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 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 6 A G > 0 0 94 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 6.4 37.0 31.7 20.6 2 7 A T H > + 0 0 33 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.915 360.0 48.3 -65.7 -46.5 34.6 31.3 23.6 3 8 A S H > S+ 0 0 69 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.907 112.5 48.6 -60.9 -45.8 31.4 32.2 21.7 4 9 A Q H > S+ 0 0 116 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.902 111.6 50.2 -61.6 -44.6 32.3 29.8 18.8 5 10 A W H X S+ 0 0 42 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.919 112.4 45.8 -60.1 -47.6 33.0 27.0 21.3 6 11 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.895 110.3 53.8 -66.2 -41.4 29.7 27.4 23.2 7 12 A R H X S+ 0 0 134 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.922 113.0 43.7 -56.4 -47.7 27.7 27.6 20.0 8 13 A K H X S+ 0 0 128 -4,-2.1 4,-1.7 2,-0.2 5,-0.2 0.905 114.6 50.0 -63.3 -44.4 29.1 24.3 18.7 9 14 A T H X S+ 0 0 6 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.927 112.5 44.6 -64.1 -50.4 28.8 22.6 22.1 10 15 A V H < S+ 0 0 0 -4,-2.8 64,-0.7 1,-0.2 -1,-0.2 0.917 114.3 51.2 -59.9 -44.8 25.1 23.6 22.7 11 16 A D H < S+ 0 0 103 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.831 120.5 31.9 -60.8 -36.2 24.2 22.6 19.1 12 17 A S H < S+ 0 0 17 -4,-1.7 -2,-0.2 -5,-0.1 -1,-0.2 0.789 90.5 99.0-100.1 -34.1 25.8 19.2 19.3 13 18 A A < - 0 0 3 -4,-2.6 61,-0.5 -5,-0.2 60,-0.4 -0.281 54.3-155.0 -61.7 139.8 25.5 17.9 22.8 14 19 A A S S- 0 0 1 1,-0.3 59,-2.2 438,-0.2 2,-0.4 0.955 83.3 -1.3 -77.5 -56.7 22.6 15.4 23.5 15 20 A V E S+A 72 0A 3 109,-0.8 26,-2.8 437,-0.3 2,-0.4 -0.946 80.8 168.9-138.4 115.3 22.2 16.1 27.2 16 21 A I E -Ab 71 41A 2 55,-2.2 55,-2.6 -2,-0.4 2,-0.5 -0.980 20.9-156.8-136.5 141.5 24.5 18.6 28.9 17 22 A L E -Ab 70 42A 0 24,-2.5 26,-2.7 -2,-0.4 2,-0.6 -0.969 8.2-152.5-119.3 120.7 24.7 20.4 32.3 18 23 A F E +Ab 69 43A 0 51,-3.0 51,-1.9 -2,-0.5 2,-0.2 -0.842 39.8 154.7 -90.9 124.8 26.6 23.6 32.8 19 24 A S E - b 0 44A 0 24,-3.0 26,-2.9 -2,-0.6 27,-0.4 -0.731 43.2-130.8-142.2 173.5 27.6 23.6 36.5 20 25 A K > - 0 0 55 24,-0.2 3,-1.2 -2,-0.2 6,-0.2 -0.985 22.3-134.0-136.2 140.4 30.0 24.8 39.2 21 26 A T T 3 S+ 0 0 73 -2,-0.3 -1,-0.0 1,-0.3 23,-0.0 0.757 106.5 48.4 -63.4 -25.3 31.6 22.4 41.8 22 27 A T T 3 S+ 0 0 117 -3,-0.0 -1,-0.3 4,-0.0 -3,-0.0 0.505 86.6 105.3 -93.8 -7.8 30.7 24.7 44.7 23 28 A C <> - 0 0 20 -3,-1.2 4,-1.3 1,-0.1 -3,-0.2 -0.663 52.4-161.8 -85.8 122.0 27.0 25.3 43.8 24 29 A P H > S+ 0 0 73 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.765 93.3 56.7 -69.2 -28.6 24.4 23.4 45.9 25 30 A Y H > S+ 0 0 135 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.844 104.6 52.8 -71.2 -34.7 21.7 23.9 43.2 26 31 A C H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.869 107.7 51.5 -64.3 -39.0 24.0 22.2 40.7 27 32 A K H X S+ 0 0 129 -4,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.888 105.9 55.0 -65.5 -39.9 24.3 19.2 43.2 28 33 A K H X S+ 0 0 101 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.918 110.7 44.6 -58.1 -46.7 20.5 19.0 43.5 29 34 A V H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 5,-0.2 0.920 112.1 52.6 -63.8 -45.6 20.1 18.7 39.7 30 35 A K H X S+ 0 0 54 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.890 111.2 47.2 -55.7 -43.2 23.0 16.1 39.5 31 36 A D H X S+ 0 0 76 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.879 111.6 50.3 -67.8 -41.1 21.3 14.0 42.2 32 37 A V H X S+ 0 0 19 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.937 113.0 46.1 -60.3 -48.2 17.9 14.2 40.5 33 38 A L H <>S+ 0 0 1 -4,-2.8 5,-3.0 1,-0.2 4,-0.3 0.890 112.7 50.1 -64.4 -40.9 19.5 13.1 37.2 34 39 A A H ><5S+ 0 0 68 -4,-2.3 3,-0.7 -5,-0.2 -1,-0.2 0.884 112.4 47.0 -64.2 -40.8 21.4 10.3 38.8 35 40 A E H 3<5S+ 0 0 137 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.869 112.3 50.0 -68.0 -37.4 18.2 9.1 40.6 36 41 A A T 3<5S- 0 0 33 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.445 113.7-121.1 -79.2 -1.6 16.3 9.3 37.3 37 42 A K T < 5 + 0 0 175 -3,-0.7 2,-0.7 -4,-0.3 -3,-0.2 0.787 58.7 154.5 63.3 31.7 19.1 7.3 35.6 38 43 A I < - 0 0 28 -5,-3.0 2,-0.2 -6,-0.2 -1,-0.2 -0.826 31.7-152.2 -94.3 111.1 19.7 10.2 33.1 39 44 A K + 0 0 63 -2,-0.7 2,-0.3 -3,-0.1 85,-0.2 -0.583 27.1 156.7 -80.8 147.0 23.2 10.2 31.8 40 45 A H - 0 0 36 83,-0.4 85,-0.3 -2,-0.2 2,-0.2 -0.983 42.1-101.8-162.5 159.6 24.7 13.6 30.7 41 46 A A E -b 16 0A 2 -26,-2.8 -24,-2.5 83,-0.6 2,-0.4 -0.642 33.8-153.2 -84.6 151.9 27.8 15.6 30.1 42 47 A T E -b 17 0A 52 -2,-0.2 2,-0.6 -26,-0.2 -24,-0.2 -0.997 10.1-166.2-131.0 129.6 28.9 18.1 32.7 43 48 A I E -b 18 0A 23 -26,-2.7 -24,-3.0 -2,-0.4 2,-0.9 -0.962 10.9-154.7-113.9 113.8 30.9 21.3 32.2 44 49 A E E > -b 19 0A 32 -2,-0.6 3,-1.4 -26,-0.2 -24,-0.2 -0.783 6.1-167.7 -90.0 105.0 32.2 22.8 35.5 45 50 A L G > S+ 0 0 2 -26,-2.9 3,-1.4 -2,-0.9 6,-0.3 0.778 82.9 61.2 -68.0 -29.7 32.7 26.5 34.7 46 51 A D G 3 S+ 0 0 67 -27,-0.4 -1,-0.3 1,-0.3 -26,-0.1 0.601 99.8 58.7 -72.2 -11.4 34.7 27.3 37.9 47 52 A Q G < S+ 0 0 140 -3,-1.4 2,-0.4 4,-0.0 -1,-0.3 0.329 96.5 77.7 -97.0 4.1 37.3 24.8 36.6 48 53 A L S X S- 0 0 73 -3,-1.4 3,-1.2 1,-0.1 4,-0.2 -0.916 74.1-139.4-117.1 143.6 37.9 26.8 33.4 49 54 A S T 3 S+ 0 0 134 -2,-0.4 3,-0.3 1,-0.3 4,-0.1 0.835 109.3 43.1 -67.4 -34.0 39.9 30.0 32.9 50 55 A N T 3> S+ 0 0 56 1,-0.2 4,-2.1 2,-0.1 -1,-0.3 0.107 80.3 116.7 -97.3 20.4 37.2 31.4 30.5 51 56 A G H <> S+ 0 0 3 -3,-1.2 4,-2.0 -6,-0.3 -1,-0.2 0.853 73.1 52.2 -56.1 -41.9 34.3 30.2 32.8 52 57 A S H > S+ 0 0 90 -3,-0.3 4,-1.5 -4,-0.2 -1,-0.2 0.872 109.8 49.4 -63.7 -39.4 33.1 33.8 33.5 53 58 A A H > S+ 0 0 41 -3,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.863 108.2 54.1 -66.1 -38.2 33.0 34.5 29.8 54 59 A I H X S+ 0 0 1 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.902 104.3 54.9 -63.2 -43.1 31.0 31.3 29.2 55 60 A Q H X S+ 0 0 35 -4,-2.0 4,-0.7 1,-0.2 -1,-0.2 0.909 110.6 45.6 -54.2 -46.7 28.4 32.3 31.8 56 61 A K H >< S+ 0 0 143 -4,-1.5 3,-0.7 1,-0.2 4,-0.3 0.898 113.1 49.9 -64.4 -42.7 27.9 35.6 29.9 57 62 A C H >< S+ 0 0 35 -4,-2.2 3,-1.5 1,-0.2 4,-0.2 0.790 98.1 67.9 -67.0 -30.8 27.7 33.8 26.6 58 63 A L H >X S+ 0 0 0 -4,-2.2 3,-2.2 1,-0.3 4,-2.1 0.794 85.3 71.1 -60.2 -29.6 25.2 31.3 27.9 59 64 A A H S-AC 15 75A 9 3,-2.7 3,-1.6 -2,-0.4 -57,-0.2 -0.976 73.1 -29.0-127.6 118.5 18.8 18.9 25.6 73 78 A R T 3 S- 0 0 49 -59,-2.2 -59,-0.2 -2,-0.4 -62,-0.1 0.864 129.1 -37.2 44.2 53.6 19.7 18.6 21.9 74 79 A G T 3 S+ 0 0 33 -64,-0.7 2,-0.4 -61,-0.5 -1,-0.3 0.354 118.4 102.4 91.3 -4.2 20.3 22.3 21.3 75 80 A K E < S-C 72 0A 152 -3,-1.6 -3,-2.7 -65,-0.1 2,-0.4 -0.941 71.2-124.3-120.3 132.3 17.6 23.7 23.5 76 81 A F E +C 71 0A 54 -15,-0.4 -5,-0.3 -2,-0.4 3,-0.1 -0.581 28.5 179.1 -64.4 124.5 17.8 25.2 27.0 77 82 A I E - 0 0 14 -7,-2.9 2,-0.2 -2,-0.4 -6,-0.2 0.672 47.5 -65.2-106.6 -22.1 15.4 23.2 29.2 78 83 A G E -C 70 0A 2 -8,-1.3 -8,-2.2 4,-0.1 -1,-0.3 -0.809 33.7 -93.3 158.0 165.0 15.8 24.9 32.6 79 84 A D > - 0 0 57 -2,-0.2 4,-2.2 -10,-0.2 5,-0.2 -0.102 69.1 -72.2 -83.2-166.5 17.6 26.1 35.7 80 85 A S H > S+ 0 0 20 -12,-0.3 4,-2.1 1,-0.2 5,-0.2 0.907 132.9 46.7 -63.0 -45.4 17.5 24.1 39.0 81 86 A Q H > S+ 0 0 155 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.899 113.0 50.9 -62.7 -40.2 13.8 24.8 39.9 82 87 A T H > S+ 0 0 49 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.903 109.6 48.4 -65.9 -43.4 12.7 24.0 36.3 83 88 A V H X S+ 0 0 1 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.926 112.5 48.8 -63.0 -44.1 14.5 20.7 36.2 84 89 A L H X S+ 0 0 60 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.804 106.9 57.8 -65.4 -30.6 13.0 19.7 39.6 85 90 A K H X S+ 0 0 94 -4,-1.7 4,-1.3 2,-0.2 -2,-0.2 0.942 107.2 46.4 -61.0 -50.6 9.6 20.8 38.3 86 91 A Y H <>S+ 0 0 44 -4,-2.0 5,-3.2 1,-0.2 6,-1.2 0.891 113.6 50.9 -57.6 -41.5 9.9 18.3 35.4 87 92 A Y H ><5S+ 0 0 74 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.932 109.6 47.2 -64.1 -48.6 11.0 15.6 37.8 88 93 A S H 3<5S+ 0 0 88 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.711 114.0 49.4 -67.7 -21.2 8.2 16.1 40.3 89 94 A N T 3<5S- 0 0 88 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.288 112.5-115.1-100.4 8.9 5.6 16.1 37.5 90 95 A D T < 5S+ 0 0 156 -3,-1.4 4,-0.2 -4,-0.1 -3,-0.2 0.820 88.1 113.1 57.6 35.1 6.9 12.9 35.8 91 96 A E >< + 0 0 72 -5,-3.2 4,-2.0 -6,-0.2 -4,-0.2 0.605 47.2 81.8-105.9 -18.8 7.9 15.0 32.8 92 97 A L H > S+ 0 0 4 -6,-1.2 4,-2.5 1,-0.2 5,-0.2 0.869 88.3 51.9 -62.6 -44.2 11.7 14.8 32.9 93 98 A A H 4 S+ 0 0 65 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.909 111.9 47.6 -59.3 -44.8 12.1 11.4 31.2 94 99 A G H >> S+ 0 0 43 -4,-0.2 4,-0.9 1,-0.2 3,-0.7 0.885 112.4 49.3 -62.7 -42.2 9.9 12.5 28.2 95 100 A I H >< S+ 0 0 46 -4,-2.0 3,-0.8 1,-0.2 -2,-0.2 0.932 110.7 47.2 -65.4 -49.1 11.8 15.8 27.8 96 101 A V T 3< S+ 0 0 8 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.427 114.6 51.9 -73.7 2.5 15.3 14.3 27.9 97 102 A N T <4 S+ 0 0 96 -3,-0.7 -1,-0.2 -5,-0.2 -2,-0.2 0.555 78.6 114.4-111.7 -16.0 14.0 11.7 25.4 98 103 A E << + 0 0 144 -4,-0.9 2,-0.3 -3,-0.8 3,-0.1 -0.387 40.8 155.9 -61.6 126.3 12.5 14.1 22.8 99 104 A S - 0 0 34 -2,-0.2 5,-0.0 1,-0.1 -2,-0.0 -0.994 52.4-136.5-153.4 149.4 14.4 13.9 19.5 100 105 A K S S+ 0 0 175 -2,-0.3 2,-0.2 3,-0.0 -1,-0.1 0.759 95.6 44.9 -69.0 -27.6 13.9 14.6 15.8 101 106 A Y S S- 0 0 39 1,-0.1 144,-0.1 -3,-0.1 3,-0.1 -0.736 86.1-115.2-121.0 162.9 15.7 11.2 15.2 102 107 A D S S+ 0 0 81 -2,-0.2 2,-0.3 142,-0.2 143,-0.2 0.899 102.1 16.7 -59.9 -42.7 15.7 7.6 16.5 103 108 A Y E -d 245 0B 42 141,-1.9 143,-2.0 1,-0.1 25,-0.2 -0.939 59.7-140.6-132.9 151.9 19.2 8.0 17.7 104 109 A D E S+ 0 0 2 23,-1.9 143,-2.8 -2,-0.3 2,-0.4 0.789 99.1 21.5 -73.5 -31.8 21.7 10.9 18.5 105 110 A L E -de 247 128B 0 22,-2.0 24,-2.2 141,-0.2 2,-0.5 -0.991 61.1-169.9-142.1 129.0 24.4 8.7 17.0 106 111 A I E -de 248 129B 0 141,-2.1 143,-2.5 -2,-0.4 2,-0.6 -0.989 12.5-161.2-114.4 121.6 24.4 5.7 14.7 107 112 A V E -de 249 130B 0 22,-3.2 24,-3.1 -2,-0.5 2,-0.8 -0.909 3.8-157.3-100.2 121.4 27.8 4.0 14.4 108 113 A I E +de 250 131B 6 141,-2.7 143,-2.6 -2,-0.6 24,-0.1 -0.893 69.7 39.7 -98.7 105.5 28.1 1.8 11.2 109 114 A G - 0 0 7 22,-3.0 23,-0.2 -2,-0.8 2,-0.2 0.182 63.7-144.9 119.9 119.0 30.8 -0.7 12.1 110 115 A G + 0 0 0 4,-0.1 36,-1.6 20,-0.1 37,-0.1 -0.366 62.9 106.9-107.8 50.9 31.4 -2.6 15.4 111 116 A G S > S- 0 0 12 140,-0.5 4,-2.7 -2,-0.2 5,-0.4 -0.220 90.0 -57.5-107.4-159.0 35.2 -2.7 15.3 112 117 A S H > S+ 0 0 27 34,-0.2 4,-1.4 1,-0.2 5,-0.1 0.915 135.1 34.3 -49.9 -56.0 38.0 -0.9 17.3 113 118 A G H > S+ 0 0 6 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.927 119.1 50.1 -68.1 -47.7 36.9 2.7 16.3 114 119 A G H > S+ 0 0 0 137,-0.4 4,-2.6 1,-0.2 -2,-0.2 0.899 111.9 45.2 -61.6 -47.5 33.2 2.1 16.2 115 120 A L H X S+ 0 0 5 -4,-2.7 4,-2.4 2,-0.2 5,-0.3 0.888 113.7 51.2 -64.5 -39.1 32.8 0.4 19.6 116 121 A A H X S+ 0 0 7 -4,-1.4 4,-1.8 -5,-0.4 -2,-0.2 0.926 113.7 43.7 -63.6 -46.3 35.1 3.0 21.2 117 122 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.919 114.8 49.3 -64.4 -46.1 33.0 5.9 19.8 118 123 A G H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.919 112.8 45.1 -61.6 -48.8 29.7 4.3 20.6 119 124 A K H X S+ 0 0 50 -4,-2.4 4,-1.1 1,-0.2 -1,-0.2 0.893 114.0 50.0 -62.2 -41.7 30.5 3.5 24.2 120 125 A E H X S+ 0 0 13 -4,-1.8 4,-0.5 -5,-0.3 3,-0.3 0.902 109.8 49.9 -67.4 -41.8 32.0 6.9 24.8 121 126 A A H ><>S+ 0 0 0 -4,-2.4 5,-1.6 1,-0.2 3,-1.5 0.901 105.0 57.4 -61.8 -43.1 29.0 8.8 23.4 122 127 A A H ><5S+ 0 0 2 -4,-1.9 3,-1.8 1,-0.3 -1,-0.2 0.811 94.6 67.9 -59.0 -32.6 26.5 6.8 25.5 123 128 A K H 3<5S+ 0 0 100 -4,-1.1 -83,-0.4 -3,-0.3 -1,-0.3 0.786 101.6 46.7 -55.3 -32.8 28.4 8.0 28.6 124 129 A Y T <<5S- 0 0 38 -3,-1.5 -109,-0.8 -4,-0.5 -83,-0.6 0.165 128.0 -95.5-101.3 15.8 27.1 11.5 28.0 125 130 A G T < 5S+ 0 0 15 -3,-1.8 2,-0.5 1,-0.3 -3,-0.2 0.599 70.5 152.4 84.8 12.5 23.5 10.5 27.3 126 131 A A < - 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0 0 46 1,-0.2 -143,-0.1 -143,-0.1 -142,-0.1 0.504 43.4-160.1 -91.6 -7.7 33.5 0.0 8.5 253 258 A G - 0 0 16 173,-0.4 138,-0.6 -144,-0.1 2,-0.2 -0.076 20.3 -70.3 66.5-159.6 37.2 -0.8 8.1 254 259 A E E -L 390 0D 5 136,-0.2 -106,-0.1 137,-0.1 174,-0.1 -0.785 29.5-144.5-129.9 168.4 38.8 -2.7 5.3 255 260 A R E -L 389 0D 40 134,-2.1 134,-2.6 -2,-0.2 -2,-0.0 -0.948 38.5 -82.0-132.5 157.5 39.1 -6.3 4.0 256 261 A P E -L 388 0D 15 0, 0.0 132,-0.3 0, 0.0 2,-0.2 -0.233 41.3-129.9 -58.9 143.0 42.0 -8.3 2.4 257 262 A K - 0 0 85 130,-2.8 129,-0.5 127,-0.0 130,-0.1 -0.575 14.2-148.9 -84.0 155.1 42.7 -7.8 -1.3 258 263 A Y - 0 0 55 -2,-0.2 2,-0.1 127,-0.1 7,-0.1 -0.970 21.3-114.6-118.6 142.1 43.2 -10.7 -3.7 259 264 A P - 0 0 31 0, 0.0 2,-2.1 0, 0.0 6,-0.1 -0.499 32.2-112.2 -70.2 147.5 45.4 -10.6 -6.8 260 265 A E S S+ 0 0 204 -2,-0.1 0, 0.0 4,-0.1 0, 0.0 -0.483 75.2 121.2 -80.6 69.2 43.5 -10.9 -10.1 261 266 A I S > S- 0 0 32 -2,-2.1 3,-1.7 86,-0.0 4,-0.4 -0.961 72.0 -91.1-130.0 149.8 44.9 -14.3 -11.0 262 267 A P T 3 S+ 0 0 90 0, 0.0 85,-2.3 0, 0.0 -2,-0.0 -0.358 111.2 18.3 -60.3 135.1 43.0 -17.6 -11.7 263 268 A G T 3>>S+ 0 0 8 83,-0.2 4,-2.5 -2,-0.0 5,-0.8 0.225 92.0 111.1 92.6 -12.7 42.6 -19.8 -8.6 264 269 A A H <>5S+ 0 0 0 -3,-1.7 4,-1.6 1,-0.2 120,-0.1 0.953 84.8 31.5 -61.1 -56.0 43.2 -16.9 -6.2 265 270 A V H 45S+ 0 0 67 -4,-0.4 -1,-0.2 1,-0.2 -5,-0.0 0.843 123.4 49.2 -72.0 -35.2 39.7 -16.5 -4.7 266 271 A E H 45S+ 0 0 118 1,-0.1 -2,-0.2 81,-0.1 -1,-0.2 0.873 128.9 13.4 -72.4 -40.8 38.8 -20.3 -5.1 267 272 A Y H <5S+ 0 0 84 -4,-2.5 115,-0.4 80,-0.1 -3,-0.2 0.654 106.6 82.0-118.3 -24.0 41.9 -21.8 -3.5 268 273 A G << - 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0 0 22 -3,-1.6 -3,-0.2 -4,-0.2 -2,-0.1 0.872 48.3-163.2 86.2 41.9 60.0 17.0 21.6 554 559 A A < - 0 0 4 -5,-1.7 -25,-2.9 -8,-0.2 2,-0.2 -0.221 1.7-158.9 -54.9 140.6 62.9 14.9 23.0 555 560 A T B > -A 528 0I 16 -27,-0.3 4,-1.4 -34,-0.1 3,-0.5 -0.711 36.2-101.0-110.4 168.8 66.5 15.7 21.9 556 561 A K H > S+ 0 0 8 -29,-2.1 4,-2.5 -30,-0.3 5,-0.1 0.870 123.6 60.5 -54.8 -38.7 69.6 13.5 22.0 557 562 A A H > S+ 0 0 31 -31,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.872 100.1 54.0 -57.1 -40.3 70.6 15.4 25.2 558 563 A D H > S+ 0 0 77 -3,-0.5 4,-1.1 1,-0.2 -1,-0.2 0.886 110.5 46.3 -62.8 -39.5 67.3 14.2 26.9 559 564 A F H < S+ 0 0 10 -4,-1.4 -2,-0.2 2,-0.2 3,-0.2 0.905 112.4 51.4 -65.8 -42.7 68.2 10.6 26.1 560 565 A D H < S+ 0 0 78 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.885 108.9 49.1 -63.2 -42.7 71.8 11.2 27.3 561 566 A R H < S+ 0 0 191 -4,-2.5 2,-0.2 -5,-0.1 -1,-0.2 0.740 93.7 90.3 -70.7 -26.6 70.8 12.7 30.7 562 567 A T S < S- 0 0 85 -4,-1.1 2,-0.3 -3,-0.2 0, 0.0 -0.542 78.0-128.6 -75.0 136.4 68.4 9.9 31.5 563 568 A I - 0 0 146 -2,-0.2 -2,-0.1 1,-0.1 -1,-0.1 -0.662 21.5-119.2 -89.1 139.9 69.9 6.9 33.3 564 569 A G - 0 0 27 -2,-0.3 2,-0.5 7,-0.1 -1,-0.1 -0.268 13.3-127.0 -70.1 157.1 69.4 3.3 32.1 565 570 A I - 0 0 128 -2,-0.0 3,-0.5 0, 0.0 6,-0.4 -0.951 42.2-112.5-100.3 129.7 67.7 0.5 33.9 566 571 A H S S+ 0 0 150 -2,-0.5 3,-0.1 1,-0.3 0, 0.0 -0.923 88.5 19.3-121.9 139.9 70.1 -2.5 34.1 567 572 A P S S+ 0 0 76 0, 0.0 -1,-0.3 0, 0.0 2,-0.3 0.391 96.1 111.2 -91.4 123.0 69.9 -5.2 32.8 568 573 A T - 0 0 58 -3,-0.5 4,-0.1 1,-0.1 -4,-0.0 -0.929 64.6-129.6-137.7 165.7 67.4 -4.3 30.0 569 574 A C S > S+ 0 0 22 -2,-0.3 3,-1.7 1,-0.1 4,-0.3 0.851 105.8 62.9 -77.1 -39.9 67.6 -4.0 26.3 570 575 A S G > S+ 0 0 27 1,-0.3 3,-1.9 2,-0.2 4,-0.3 0.797 85.5 73.4 -59.0 -31.9 65.9 -0.6 26.4 571 576 A E G > S+ 0 0 43 -6,-0.4 3,-2.1 1,-0.3 4,-0.4 0.731 77.9 77.6 -55.4 -23.9 68.8 1.0 28.4 572 577 A T G X S+ 0 0 27 -3,-1.7 3,-1.2 1,-0.3 -1,-0.3 0.818 84.5 63.7 -58.3 -30.3 70.9 0.9 25.2 573 578 A F G < S+ 0 0 0 -3,-1.9 3,-0.5 -4,-0.3 -1,-0.3 0.707 96.1 59.8 -62.2 -21.5 69.0 4.0 24.0 574 579 A T G < S+ 0 0 15 -3,-2.1 -1,-0.2 -4,-0.3 -2,-0.2 0.571 110.1 37.6 -87.4 -10.2 70.4 6.0 27.0 575 580 A T S < S+ 0 0 98 -3,-1.2 -1,-0.2 -4,-0.4 -2,-0.2 0.046 75.7 145.3-131.8 26.4 74.1 5.6 26.0 576 581 A L + 0 0 6 -3,-0.5 -78,-0.1 1,-0.1 3,-0.1 -0.442 3.6 146.3 -70.0 139.2 74.2 5.8 22.2 577 582 A H + 0 0 145 -80,-0.4 2,-0.5 -2,-0.1 -1,-0.1 0.503 34.6 100.6-145.5 -27.1 77.3 7.5 20.8 578 583 A V - 0 0 17 -81,-0.4 -81,-2.6 8,-0.1 2,-0.3 -0.589 55.1-157.6 -75.2 120.9 78.3 6.0 17.5 579 584 A T B > -Y 496 0I 23 -2,-0.5 5,-0.6 -83,-0.2 4,-0.5 -0.692 21.0-132.0 -96.0 152.4 77.2 8.1 14.5 580 585 A K T > 5S+ 0 0 59 -85,-2.1 3,-1.0 -2,-0.3 -1,-0.1 0.868 106.7 57.7 -67.7 -37.9 76.7 6.8 11.0 581 586 A K T 3 5S+ 0 0 113 1,-0.2 -1,-0.2 -86,-0.2 -3,-0.0 0.800 96.9 62.3 -62.8 -31.3 78.8 9.7 9.5 582 587 A S T 3 5S- 0 0 65 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.734 99.3-137.7 -66.9 -23.6 81.8 8.7 11.6 583 588 A G T < 5 + 0 0 66 -3,-1.0 2,-0.2 -4,-0.5 -3,-0.1 0.534 51.5 147.1 75.6 7.1 81.9 5.3 9.8 584 589 A V < - 0 0 85 -5,-0.6 -1,-0.3 1,-0.1 -2,-0.1 -0.547 56.0-104.4 -74.5 138.1 82.6 3.6 13.1 585 590 A S - 0 0 66 -2,-0.2 -1,-0.1 1,-0.1 -6,-0.0 -0.383 16.9-145.2 -64.4 137.6 81.1 0.1 13.4 586 591 A P + 0 0 27 0, 0.0 -87,-2.6 0, 0.0 -1,-0.1 0.433 59.9 123.5 -82.2 0.8 78.0 -0.3 15.5 587 592 A I 0 0 103 -89,-0.2 -2,-0.0 1,-0.1 -75,-0.0 -0.205 360.0 360.0 -64.1 151.0 79.0 -3.8 16.7 588 593 A V 0 0 121 -88,-0.1 -88,-0.1 -90,-0.0 -1,-0.1 -0.585 360.0 360.0-129.1 360.0 79.5 -4.6 20.4