==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 19-JUL-07 2V6O . COMPND 2 MOLECULE: THIOREDOXIN GLUTATHIONE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA MANSONI; . AUTHOR A.E.MIELE,F.ANGELUCCI,G.BOUMIS,D.DIMASTROGIOVANNI, . 586 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28082.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 432 73.7 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 . 81 13.8 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 . 1 0.2 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 . 60 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 26.6 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 2 3 1 0 1 2 0 0 5 1 0 0 1 0 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 2 2 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 8 A S > 0 0 96 0, 0.0 4,-0.8 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-109.1 27.1 40.2 4.9 2 9 A Q H > + 0 0 131 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.704 360.0 68.7 -75.3 -23.1 27.8 38.4 8.2 3 10 A W H > S+ 0 0 49 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.877 96.8 51.0 -56.4 -42.2 26.7 35.3 6.2 4 11 A L H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.830 106.0 54.7 -68.0 -34.6 29.9 35.7 4.2 5 12 A R H X S+ 0 0 155 -4,-0.8 4,-1.5 1,-0.2 -1,-0.2 0.891 113.6 41.5 -63.8 -41.5 32.0 35.9 7.4 6 13 A K H X S+ 0 0 135 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.826 114.6 52.0 -75.0 -35.1 30.6 32.6 8.6 7 14 A T H X S+ 0 0 6 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.945 111.8 43.9 -66.6 -51.7 30.8 31.0 5.1 8 15 A V H < S+ 0 0 1 -4,-2.4 64,-0.9 1,-0.2 -2,-0.2 0.906 114.6 50.3 -61.1 -44.9 34.5 31.8 4.5 9 16 A D H < S+ 0 0 102 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.834 119.5 34.5 -62.3 -37.0 35.5 30.8 8.1 10 17 A S H < S+ 0 0 14 -4,-1.4 -2,-0.2 438,-0.1 -1,-0.2 0.797 92.4 96.1 -95.2 -33.6 33.7 27.4 8.0 11 18 A A < - 0 0 1 -4,-2.4 60,-0.7 -5,-0.2 61,-0.5 -0.370 56.0-156.0 -66.2 135.3 34.1 26.2 4.4 12 19 A A S S- 0 0 1 1,-0.3 59,-1.8 58,-0.2 2,-0.4 0.976 83.0 -0.2 -73.3 -61.3 37.0 23.8 3.7 13 20 A V E S+A 70 0A 3 109,-0.8 26,-2.5 437,-0.2 2,-0.4 -0.968 80.3 166.3-133.3 117.5 37.3 24.5 -0.0 14 21 A I E -Ab 69 39A 1 55,-2.3 55,-2.7 -2,-0.4 2,-0.5 -0.989 21.2-156.8-136.6 141.5 35.0 27.0 -1.7 15 22 A L E -Ab 68 40A 0 24,-2.9 26,-2.4 -2,-0.4 2,-0.6 -0.972 9.0-150.7-121.7 119.1 34.9 28.8 -5.0 16 23 A F E +Ab 67 41A 0 51,-2.8 51,-1.8 -2,-0.5 2,-0.2 -0.804 40.2 153.0 -88.6 120.4 33.0 32.1 -5.5 17 24 A S E - b 0 42A 0 24,-3.0 26,-3.1 -2,-0.6 27,-0.4 -0.789 45.0-128.9-142.2 170.7 31.9 32.2 -9.2 18 25 A K - 0 0 43 -2,-0.2 3,-0.3 24,-0.2 6,-0.1 -0.985 22.8-135.4-125.8 143.6 29.6 33.3 -11.9 19 26 A T S S+ 0 0 82 -2,-0.3 -1,-0.0 1,-0.2 23,-0.0 0.711 104.7 48.8 -71.4 -19.9 28.0 30.9 -14.4 20 27 A T S S+ 0 0 114 4,-0.0 -1,-0.2 5,-0.0 5,-0.0 0.726 85.8 103.8 -89.4 -25.8 28.8 33.1 -17.4 21 28 A C > - 0 0 23 -3,-0.3 4,-1.2 1,-0.1 -3,-0.1 -0.415 56.1-157.1 -69.1 125.9 32.4 33.9 -16.6 22 29 A P H > S+ 0 0 79 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.827 94.6 56.1 -68.0 -35.3 35.0 32.0 -18.7 23 30 A Y H > S+ 0 0 125 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.834 105.0 53.2 -65.1 -35.3 37.8 32.4 -16.1 24 31 A C H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.867 108.4 49.1 -66.5 -39.6 35.5 30.7 -13.5 25 32 A K H X S+ 0 0 148 -4,-1.2 4,-2.2 2,-0.2 5,-0.2 0.864 106.6 57.5 -66.2 -38.3 35.0 27.7 -15.9 26 33 A K H X S+ 0 0 98 -4,-1.9 4,-1.2 1,-0.2 -2,-0.2 0.879 110.5 42.6 -58.8 -42.2 38.8 27.6 -16.4 27 34 A V H X S+ 0 0 1 -4,-1.5 4,-2.3 2,-0.2 5,-0.2 0.875 110.8 57.3 -71.8 -39.3 39.2 27.1 -12.6 28 35 A K H X S+ 0 0 53 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.886 110.0 42.4 -58.7 -44.5 36.3 24.7 -12.4 29 36 A D H X S+ 0 0 84 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.793 111.7 55.2 -75.4 -29.4 37.8 22.2 -14.9 30 37 A V H X S+ 0 0 13 -4,-1.2 4,-1.8 -5,-0.2 -2,-0.2 0.896 111.4 44.3 -67.9 -41.7 41.3 22.6 -13.4 31 38 A L H <>S+ 0 0 0 -4,-2.3 5,-3.1 2,-0.2 -2,-0.2 0.800 114.3 50.9 -70.4 -31.4 39.9 21.6 -10.0 32 39 A A H <5S+ 0 0 69 -4,-1.4 3,-0.3 3,-0.2 -2,-0.2 0.853 110.9 47.3 -73.5 -37.8 37.9 18.8 -11.7 33 40 A E H <5S+ 0 0 136 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.859 113.6 47.5 -70.9 -37.7 41.0 17.4 -13.5 34 41 A A T <5S- 0 0 38 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.467 113.7-124.4 -79.7 -3.4 43.1 17.6 -10.3 35 42 A K T 5 + 0 0 173 -3,-0.3 2,-0.8 1,-0.2 -3,-0.2 0.798 54.9 156.0 62.5 34.2 40.1 15.8 -8.6 36 43 A I < - 0 0 25 -5,-3.1 -1,-0.2 -6,-0.1 2,-0.2 -0.829 33.0-146.5 -93.7 110.4 39.8 18.6 -5.9 37 44 A K + 0 0 66 -2,-0.8 2,-0.3 -3,-0.1 85,-0.2 -0.486 30.4 155.7 -75.3 146.5 36.2 18.6 -4.5 38 45 A H - 0 0 35 83,-0.5 2,-0.3 -2,-0.2 85,-0.3 -0.981 41.9-102.5-162.7 163.4 34.8 22.0 -3.5 39 46 A A E -b 14 0A 2 -26,-2.5 -24,-2.9 83,-0.6 2,-0.4 -0.732 31.9-151.4 -92.6 148.7 31.7 24.1 -2.9 40 47 A T E -b 15 0A 55 -2,-0.3 2,-0.7 -26,-0.2 -24,-0.2 -0.981 8.6-164.9-128.5 123.1 30.6 26.6 -5.5 41 48 A I E -b 16 0A 21 -26,-2.4 -24,-3.0 -2,-0.4 2,-0.8 -0.917 10.4-156.1-106.0 108.5 28.7 29.8 -4.9 42 49 A E E > -b 17 0A 27 -2,-0.7 3,-0.7 -26,-0.2 4,-0.3 -0.774 5.8-168.7 -86.5 109.8 27.3 31.3 -8.1 43 50 A L G > S+ 0 0 2 -26,-3.1 3,-0.5 -2,-0.8 6,-0.3 0.711 83.0 59.1 -76.9 -22.7 26.8 35.0 -7.4 44 51 A D G 3 S+ 0 0 67 -27,-0.4 -1,-0.2 1,-0.2 -26,-0.1 0.655 102.2 56.5 -77.2 -16.7 24.7 35.8 -10.5 45 52 A Q G < S+ 0 0 141 -3,-0.7 2,-0.3 4,-0.1 -1,-0.2 0.524 97.8 80.0 -88.5 -9.2 22.2 33.2 -9.3 46 53 A L S X S- 0 0 73 -3,-0.5 3,-0.8 -4,-0.3 4,-0.2 -0.747 74.7-138.7-102.7 148.8 21.8 35.1 -6.0 47 54 A S T 3 S+ 0 0 126 -2,-0.3 3,-0.3 1,-0.2 -1,-0.1 0.845 108.6 38.4 -70.5 -36.7 19.7 38.2 -5.4 48 55 A N T >> S+ 0 0 71 1,-0.2 4,-1.6 2,-0.1 3,-0.5 0.085 81.7 118.4-101.0 21.7 22.3 39.8 -3.2 49 56 A G H <> S+ 0 0 1 -3,-0.8 4,-1.8 -6,-0.3 -1,-0.2 0.779 72.4 53.2 -60.3 -33.3 25.2 38.6 -5.3 50 57 A S H 3> S+ 0 0 93 -3,-0.3 4,-1.1 2,-0.2 -1,-0.2 0.822 108.8 50.3 -70.7 -33.6 26.4 42.1 -6.2 51 58 A A H <> S+ 0 0 53 -3,-0.5 4,-1.2 2,-0.2 -2,-0.2 0.798 108.8 52.0 -73.4 -31.6 26.6 42.9 -2.5 52 59 A I H X S+ 0 0 2 -4,-1.6 4,-1.4 2,-0.2 -2,-0.2 0.911 103.6 57.5 -70.3 -44.2 28.6 39.8 -1.7 53 60 A Q H X S+ 0 0 44 -4,-1.8 4,-0.5 1,-0.2 3,-0.2 0.866 108.2 47.5 -50.2 -43.0 31.1 40.7 -4.5 54 61 A K H >< S+ 0 0 148 -4,-1.1 3,-0.6 1,-0.2 -1,-0.2 0.834 111.1 51.0 -68.8 -35.3 31.8 44.0 -2.7 55 62 A C H >< S+ 0 0 45 -4,-1.2 3,-1.1 1,-0.2 -2,-0.2 0.619 92.9 74.4 -80.4 -14.5 32.1 42.2 0.7 56 63 A L H >X S+ 0 0 0 -4,-1.4 3,-2.4 -3,-0.2 4,-2.2 0.827 82.6 69.8 -63.8 -32.1 34.6 39.7 -0.7 57 64 A A H S-AC 13 73A 7 3,-2.7 3,-1.4 -2,-0.4 -57,-0.2 -0.949 71.0 -32.6-127.4 111.6 40.7 27.3 1.7 71 78 A R T 3 S- 0 0 51 -59,-1.8 -59,-0.2 -60,-0.7 -62,-0.1 0.853 127.3 -36.0 51.5 49.6 39.7 27.0 5.4 72 79 A G T 3 S+ 0 0 28 -64,-0.9 2,-0.4 -61,-0.5 -1,-0.3 0.282 119.2 99.9 95.6 -8.8 39.2 30.7 6.2 73 80 A K E < S-C 70 0A 134 -3,-1.4 -3,-2.7 -65,-0.1 2,-0.4 -0.908 73.8-118.5-118.5 138.5 42.0 32.0 3.9 74 81 A F E -C 69 0A 64 -15,-0.4 -5,-0.2 -2,-0.4 3,-0.1 -0.584 28.1-177.7 -71.6 126.9 41.9 33.6 0.4 75 82 A I E - 0 0 22 -7,-3.1 2,-0.3 -2,-0.4 -6,-0.2 0.847 45.6 -76.6 -98.3 -43.5 44.0 31.4 -1.9 76 83 A G E -C 68 0A 0 -8,-1.2 -8,-2.2 4,-0.0 -1,-0.3 -0.881 32.2 -93.2 160.9 170.4 43.8 33.3 -5.2 77 84 A D > - 0 0 56 -2,-0.3 4,-1.6 -10,-0.2 5,-0.2 0.198 68.6 -63.5 -84.5-150.8 42.0 34.4 -8.4 78 85 A S H > S+ 0 0 15 -12,-0.2 4,-1.6 2,-0.2 5,-0.1 0.920 134.5 41.9 -68.8 -46.6 42.1 32.8 -11.8 79 86 A Q H > S+ 0 0 166 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.851 113.3 53.5 -70.3 -36.7 45.8 33.3 -12.5 80 87 A T H > S+ 0 0 46 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.889 109.3 47.0 -67.8 -42.6 46.9 32.4 -8.9 81 88 A V H X S+ 0 0 1 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.908 113.3 48.8 -65.2 -43.4 45.1 29.0 -8.9 82 89 A L H X S+ 0 0 65 -4,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.765 107.3 57.3 -66.3 -27.0 46.5 28.2 -12.4 83 90 A K H X S+ 0 0 92 -4,-1.4 4,-1.5 2,-0.2 -1,-0.2 0.893 107.4 46.9 -67.2 -43.1 49.9 29.2 -11.0 84 91 A Y H <>S+ 0 0 45 -4,-1.7 5,-3.2 1,-0.2 6,-1.9 0.845 113.3 50.0 -65.3 -36.0 49.6 26.6 -8.2 85 92 A Y H ><5S+ 0 0 79 -4,-1.7 3,-0.7 4,-0.2 -2,-0.2 0.871 110.5 47.1 -72.8 -40.4 48.4 23.9 -10.7 86 93 A S H 3<5S+ 0 0 82 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.800 115.4 46.1 -71.7 -31.1 51.3 24.5 -13.2 87 94 A N T 3<5S- 0 0 95 -4,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.323 111.9-119.2 -92.4 6.2 53.9 24.4 -10.4 88 95 A D T < 5S+ 0 0 148 -3,-0.7 -3,-0.2 -4,-0.1 4,-0.2 0.824 84.9 114.6 55.8 37.2 52.3 21.3 -8.8 89 96 A E >>< + 0 0 77 -5,-3.2 4,-1.6 -6,-0.2 3,-0.6 0.626 47.6 84.4-103.6 -21.3 51.7 23.3 -5.6 90 97 A L H 3> S+ 0 0 3 -6,-1.9 4,-2.3 1,-0.2 5,-0.2 0.814 85.7 55.2 -55.8 -40.1 47.9 23.2 -5.7 91 98 A A H 3> S+ 0 0 60 -7,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.866 110.6 45.4 -62.9 -39.4 47.6 19.8 -4.0 92 99 A G H <4 S+ 0 0 52 -3,-0.6 4,-0.4 2,-0.2 -1,-0.2 0.777 111.9 53.0 -73.8 -29.5 49.6 20.9 -1.0 93 100 A I H >< S+ 0 0 38 -4,-1.6 3,-0.5 2,-0.2 -2,-0.2 0.904 110.7 44.8 -71.8 -44.2 47.7 24.2 -0.8 94 101 A V H 3< S+ 0 0 7 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.682 113.6 51.0 -75.9 -19.6 44.2 22.6 -0.7 95 102 A N T 3< S+ 0 0 116 -4,-0.9 2,-0.3 -5,-0.2 -1,-0.2 0.528 80.5 119.3 -92.2 -9.6 45.4 19.9 1.8 96 103 A E < + 0 0 110 -3,-0.5 2,-0.3 -4,-0.4 3,-0.1 -0.431 39.4 151.3 -62.4 118.1 46.8 22.6 4.2 97 104 A S - 0 0 46 -2,-0.3 -2,-0.0 1,-0.1 5,-0.0 -0.993 54.5-135.6-151.0 151.6 45.0 22.3 7.5 98 105 A K S S+ 0 0 182 -2,-0.3 2,-0.2 3,-0.0 -1,-0.1 0.780 94.8 42.4 -72.3 -30.1 45.5 22.9 11.3 99 106 A Y S S- 0 0 47 2,-0.1 144,-0.2 1,-0.1 3,-0.1 -0.645 87.6-111.7-117.3 169.3 43.8 19.6 12.0 100 107 A D S S+ 0 0 76 142,-0.4 2,-0.3 -2,-0.2 143,-0.2 0.824 102.5 19.0 -67.7 -33.8 43.8 16.0 10.6 101 108 A Y E -d 243 0B 31 141,-1.7 143,-1.9 1,-0.1 25,-0.2 -0.956 59.9-141.0-137.2 154.0 40.2 16.4 9.4 102 109 A D E S+ 0 0 2 23,-2.0 143,-2.6 -2,-0.3 2,-0.4 0.809 98.7 19.9 -77.1 -34.6 37.8 19.2 8.5 103 110 A L E -de 245 126B 0 22,-2.1 24,-2.2 141,-0.2 2,-0.5 -0.991 61.7-169.5-140.4 129.5 35.0 17.1 10.0 104 111 A I E -de 246 127B 0 141,-2.3 143,-2.2 -2,-0.4 2,-0.6 -0.978 12.0-161.4-115.4 117.9 35.0 14.2 12.4 105 112 A V E -de 247 128B 0 22,-2.7 24,-3.4 -2,-0.5 2,-0.9 -0.887 4.3-156.7-101.4 116.8 31.6 12.5 12.8 106 113 A I E S+de 248 129B 6 141,-2.5 143,-2.8 -2,-0.6 24,-0.1 -0.822 71.1 39.8 -94.1 102.5 31.3 10.3 15.9 107 114 A G - 0 0 9 22,-3.1 2,-0.8 -2,-0.9 23,-0.2 0.257 65.3-144.9 121.5 110.9 28.5 7.8 15.1 108 115 A G + 0 0 0 4,-0.1 36,-1.4 20,-0.1 22,-0.1 -0.481 63.5 103.2-100.1 61.0 28.1 6.0 11.8 109 116 A G S > S- 0 0 12 -2,-0.8 4,-2.0 140,-0.4 5,-0.3 -0.096 88.6 -49.0-115.5-147.1 24.3 5.8 11.7 110 117 A S H > S+ 0 0 23 2,-0.2 4,-1.1 1,-0.2 5,-0.1 0.968 136.3 26.2 -57.4 -60.9 21.4 7.6 10.0 111 118 A G H > S+ 0 0 5 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.881 120.5 56.8 -71.5 -41.3 22.4 11.2 10.7 112 119 A G H > S+ 0 0 0 137,-0.3 4,-1.8 1,-0.2 -2,-0.2 0.885 110.1 41.4 -60.7 -46.7 26.2 10.5 10.9 113 120 A L H X S+ 0 0 11 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.827 114.5 53.1 -71.5 -34.0 26.6 8.9 7.5 114 121 A A H X S+ 0 0 12 -4,-1.1 4,-1.4 -5,-0.3 -2,-0.2 0.862 112.6 44.0 -68.0 -38.5 24.3 11.5 5.9 115 122 A A H X S+ 0 0 0 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.840 114.2 51.2 -72.8 -36.1 26.4 14.3 7.4 116 123 A G H X S+ 0 0 0 -4,-1.8 4,-1.5 -5,-0.2 -2,-0.2 0.891 111.9 43.9 -69.4 -44.0 29.7 12.6 6.4 117 124 A K H X S+ 0 0 86 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.896 114.5 49.7 -68.4 -43.1 28.9 11.9 2.8 118 125 A E H X S+ 0 0 11 -4,-1.4 4,-0.5 -5,-0.2 3,-0.2 0.853 110.0 50.9 -65.4 -37.9 27.4 15.4 2.2 119 126 A A H ><>S+ 0 0 0 -4,-1.6 5,-1.6 1,-0.2 3,-1.1 0.886 105.7 54.6 -67.8 -41.2 30.4 17.2 3.8 120 127 A A H ><5S+ 0 0 2 -4,-1.5 3,-1.3 1,-0.2 -1,-0.2 0.728 96.1 68.7 -65.5 -24.0 32.9 15.3 1.6 121 128 A K H 3<5S+ 0 0 94 -4,-0.9 -83,-0.5 1,-0.3 -1,-0.2 0.787 100.6 47.2 -65.7 -29.0 31.1 16.4 -1.5 122 129 A Y T <<5S- 0 0 51 -3,-1.1 -109,-0.8 -4,-0.5 -83,-0.6 0.131 129.1 -92.7-101.9 18.7 32.2 20.0 -0.9 123 130 A G T < 5S+ 0 0 16 -3,-1.3 2,-0.5 -85,-0.3 -3,-0.2 0.568 73.9 148.6 86.9 11.1 35.9 19.1 -0.2 124 131 A A < - 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K 0 242C 78 -3,-0.4 -3,-1.4 14,-0.2 -4,-0.6 -0.772 50.3-171.1 -96.1 129.9 40.6 16.2 19.8 229 236 A V E -IK 223 241C 0 12,-3.0 12,-2.7 -2,-0.4 2,-0.5 -0.978 14.5-145.1-119.9 119.3 38.8 12.9 19.4 230 237 A Q E -IK 222 240C 58 -8,-3.8 -8,-1.6 -2,-0.5 2,-0.4 -0.709 18.7-161.8 -82.6 127.1 40.3 9.8 21.2 231 238 A I E -IK 221 239C 18 8,-3.1 8,-2.1 -2,-0.5 2,-0.5 -0.932 13.2-169.1-117.1 133.6 39.9 6.6 19.2 232 239 A T E -IK 220 238C 24 -12,-1.5 -12,-2.4 -2,-0.4 6,-0.2 -0.981 17.0-160.1-119.2 117.6 40.1 3.0 20.4 233 240 A D > - 0 0 48 4,-1.7 3,-1.4 -2,-0.5 -14,-0.1 -0.022 39.8 -81.7 -85.2-169.8 40.2 0.4 17.6 234 241 A K T 3 S+ 0 0 170 -16,-0.3 -15,-0.1 1,-0.3 -1,-0.0 0.748 129.3 54.7 -65.7 -26.4 39.5 -3.4 17.6 235 242 A N T 3 S- 0 0 124 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.323 117.9-111.6 -88.7 6.1 42.9 -4.1 19.0 236 243 A Q < + 0 0 146 -3,-1.4 2,-0.4 1,-0.3 -2,-0.1 0.683 64.6 156.3 65.6 22.2 42.4 -1.8 21.9 237 244 A K - 0 0 139 1,-0.0 -4,-1.7 2,-0.0 2,-0.5 -0.673 31.2-148.1 -79.6 127.8 45.0 0.6 20.5 238 245 A V E +K 232 0C 88 -2,-0.4 2,-0.3 -6,-0.2 -6,-0.2 -0.862 29.2 148.2-106.8 126.9 44.4 4.2 21.7 239 246 A S E -K 231 0C 47 -8,-2.1 -8,-3.1 -2,-0.5 2,-0.4 -0.932 36.8-118.0-147.6 170.2 45.3 7.3 19.7 240 247 A T E -K 230 0C 70 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.953 19.7-172.4-121.1 130.8 44.1 10.9 19.1 241 248 A I E -K 229 0C 19 -12,-2.7 -12,-3.0 -2,-0.4 2,-0.3 -0.951 15.3-140.6-119.2 143.1 42.8 12.5 15.9 242 249 A T E +K 228 0C 32 -2,-0.4 -141,-1.7 -14,-0.2 -142,-0.4 -0.808 19.9 176.3-107.9 142.9 42.0 16.2 15.4 243 250 A G E -d 101 0B 0 -16,-2.3 -141,-0.2 -2,-0.3 -140,-0.1 -0.998 30.2-143.7-146.9 141.1 39.1 17.8 13.6 244 251 A N E S+ 0 0 34 -143,-1.9 2,-0.4 -2,-0.3 -141,-0.2 0.970 93.8 30.6 -64.7 -58.1 37.9 21.4 12.9 245 252 A K E S-d 103 0B 30 -143,-2.6 -141,-2.3 -144,-0.1 2,-0.5 -0.862 73.9-158.6-105.4 139.4 34.2 20.6 13.1 246 253 A I E -dg 104 421B 0 174,-2.5 176,-3.3 -2,-0.4 2,-0.6 -0.977 3.1-165.0-120.9 125.1 32.8 17.8 15.2 247 254 A I E -dg 105 422B 0 -143,-2.2 -141,-2.5 -2,-0.5 2,-0.6 -0.945 8.0-155.2-110.4 115.7 29.4 16.1 14.6 248 255 A L E +dg 106 423B 0 174,-4.0 176,-2.3 -2,-0.6 -141,-0.2 -0.814 31.9 149.1 -88.4 117.8 28.0 14.0 17.5 249 256 A A + 0 0 14 -143,-2.8 -140,-0.4 -2,-0.6 -137,-0.3 -0.329 15.7 136.3-144.1 55.2 25.6 11.4 16.2 250 257 A T - 0 0 49 1,-0.2 -143,-0.1 -143,-0.1 -142,-0.1 0.609 43.2-162.7 -84.6 -15.2 26.0 8.5 18.6 251 258 A G - 0 0 20 173,-0.3 138,-0.6 -144,-0.1 2,-0.3 -0.147 21.3 -64.4 67.6-158.7 22.3 7.8 19.0 252 259 A E E -L 388 0D 5 136,-0.2 175,-0.0 137,-0.0 174,-0.0 -0.790 29.3-144.3-128.3 166.3 20.6 5.8 21.7 253 260 A R E -L 387 0D 42 134,-2.1 134,-2.4 -2,-0.3 -2,-0.0 -0.974 38.0 -89.4-131.3 147.9 20.5 2.2 23.2 254 261 A P E -L 386 0D 17 0, 0.0 132,-0.3 0, 0.0 2,-0.2 -0.186 41.4-125.0 -59.0 144.0 17.5 0.3 24.7 255 262 A K - 0 0 80 130,-2.8 129,-0.6 127,-0.0 130,-0.1 -0.603 13.8-148.0 -89.7 148.8 16.8 0.7 28.4 256 263 A Y - 0 0 54 -2,-0.2 2,-0.2 127,-0.1 7,-0.1 -0.930 21.6-117.8-110.7 140.1 16.4 -2.2 30.9 257 264 A P - 0 0 22 0, 0.0 2,-2.4 0, 0.0 5,-0.2 -0.573 32.4-111.8 -72.2 141.6 14.2 -2.1 34.0 258 265 A E S S+ 0 0 206 -2,-0.2 0, 0.0 4,-0.1 0, 0.0 -0.429 75.4 121.8 -77.0 70.4 16.1 -2.3 37.3 259 266 A I S > S- 0 0 34 -2,-2.4 3,-1.6 86,-0.0 4,-0.4 -0.960 71.9 -89.3-131.7 148.1 14.8 -5.8 38.2 260 267 A P T 3 S+ 0 0 91 0, 0.0 85,-3.2 0, 0.0 83,-0.0 -0.377 110.2 14.0 -60.5 126.0 16.6 -9.1 38.9 261 268 A G T 3>>S+ 0 0 6 83,-0.2 4,-1.6 -2,-0.1 5,-0.7 0.441 92.2 110.4 92.6 2.8 17.1 -11.2 35.8 262 269 A A H <>5S+ 0 0 0 -3,-1.6 4,-1.0 3,-0.2 120,-0.1 0.936 85.1 34.4 -73.5 -50.1 16.3 -8.4 33.2 263 270 A V H 45S+ 0 0 66 -4,-0.4 -1,-0.1 1,-0.1 -5,-0.0 0.849 123.3 46.9 -72.4 -36.7 19.8 -8.0 31.8 264 271 A E H 45S+ 0 0 121 1,-0.1 -2,-0.2 81,-0.1 -1,-0.1 0.893 129.5 13.9 -75.0 -43.9 20.7 -11.7 32.2 265 272 A Y H <5S+ 0 0 87 -4,-1.6 115,-0.4 80,-0.1 -3,-0.2 0.699 109.7 77.3-113.0 -27.0 17.7 -13.4 30.7 266 273 A G << - 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0 0 69 -2,-0.3 11,-0.1 12,-0.1 2,-0.1 -0.993 24.7-125.5-126.1 123.5 -13.1 -0.0 4.6 500 507 A P >> - 0 0 2 0, 0.0 3,-1.4 0, 0.0 4,-0.5 -0.409 20.0-126.7 -61.2 141.1 -10.4 -0.9 2.1 501 508 A L H >> S+ 0 0 103 1,-0.3 3,-0.8 2,-0.2 4,-0.7 0.807 111.6 62.2 -59.2 -30.1 -11.8 -2.5 -1.1 502 509 A E H 3> S+ 0 0 106 1,-0.2 4,-0.8 2,-0.2 -1,-0.3 0.760 98.7 56.1 -63.6 -28.5 -9.3 -5.3 -0.5 503 510 A W H <4>S+ 0 0 20 -3,-1.4 5,-2.9 1,-0.2 4,-0.3 0.633 92.8 71.7 -80.5 -16.9 -11.1 -6.1 2.8 504 511 A T H X<5S+ 0 0 54 -3,-0.8 3,-0.8 -4,-0.5 -2,-0.2 0.955 105.8 31.6 -69.4 -55.6 -14.5 -6.6 1.2 505 512 A V H 3<5S+ 0 0 66 -4,-0.7 -1,-0.2 1,-0.2 -2,-0.1 0.800 116.3 61.0 -71.4 -29.6 -14.0 -9.9 -0.6 506 513 A A T 3<5S- 0 0 6 -4,-0.8 -1,-0.2 -332,-0.1 -2,-0.2 0.528 109.4-127.1 -73.3 -7.2 -11.6 -10.9 2.2 507 514 A H T < 5 + 0 0 149 -3,-0.8 -3,-0.2 -4,-0.3 2,-0.1 0.855 54.3 154.1 60.1 41.1 -14.5 -10.6 4.7 508 515 A R < - 0 0 35 -5,-2.9 -1,-0.1 1,-0.2 -5,-0.0 -0.345 46.0 -56.1 -93.4 179.1 -12.5 -8.3 7.0 509 516 A E - 0 0 42 -2,-0.1 3,-0.4 1,-0.1 4,-0.3 -0.162 38.1-144.8 -70.2 142.8 -13.9 -5.7 9.4 510 517 A D S S+ 0 0 101 1,-0.2 -11,-0.1 2,-0.1 -1,-0.1 -0.572 83.0 14.1 -83.8 159.6 -16.2 -2.8 8.8 511 518 A N S S+ 0 0 56 -2,-0.2 -1,-0.2 1,-0.1 -12,-0.1 0.689 97.5 100.1 48.9 32.0 -15.8 0.5 10.7 512 519 A V + 0 0 42 -14,-0.4 2,-0.3 -3,-0.4 -1,-0.1 0.752 60.3 76.0-109.9 -46.7 -12.3 -0.3 12.1 513 520 A C E S-X 498 0I 0 -15,-0.7 -15,-2.5 -4,-0.3 2,-0.3 -0.551 72.1-176.5 -67.0 131.1 -10.1 1.6 9.8 514 521 A Y E -XZ 497 533I 1 19,-0.9 19,-3.9 -2,-0.3 2,-0.3 -0.972 19.7-177.6-142.4 142.9 -10.4 5.3 10.9 515 522 A M E +XZ 496 532I 0 -19,-1.7 -19,-2.1 -2,-0.3 2,-0.3 -0.997 4.9 179.5-143.8 148.7 -9.2 8.8 9.9 516 523 A K E -XZ 495 531I 0 15,-2.5 15,-2.1 -2,-0.3 2,-0.5 -0.998 20.2-146.8-148.7 148.2 -9.6 12.3 11.3 517 524 A L E -XZ 494 530I 0 -23,-3.1 -23,-2.0 -2,-0.3 2,-0.7 -0.968 14.6-152.8-116.2 115.1 -8.6 15.9 10.6 518 525 A V E -XZ 493 529I 0 11,-2.9 10,-2.6 -2,-0.5 11,-1.7 -0.792 26.7-176.5 -87.6 115.2 -8.0 18.1 13.7 519 526 A C E -XZ 492 527I 0 -27,-2.7 -27,-2.5 -2,-0.7 2,-0.6 -0.831 28.9-128.0-121.1 152.2 -8.7 21.7 12.6 520 527 A R E > > -XZ 491 526I 69 6,-1.9 6,-1.2 -2,-0.3 5,-1.0 -0.882 14.8-157.0-100.7 116.9 -8.6 25.2 14.1 521 528 A K T 3 5S+ 0 0 81 -31,-2.5 4,-0.4 -2,-0.6 3,-0.4 0.862 90.0 48.2 -60.3 -43.8 -11.9 27.1 13.6 522 529 A S T 3 5S+ 0 0 80 -32,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.689 103.6 63.4 -74.7 -20.1 -10.4 30.6 14.0 523 530 A D T X 5S- 0 0 53 -3,-0.6 3,-0.7 -33,-0.2 -1,-0.2 -0.451 129.4 -82.7-104.9 57.8 -7.6 30.0 11.5 524 531 A N T 3 5S- 0 0 129 -2,-0.5 31,-0.4 -3,-0.4 30,-0.4 0.796 86.3 -60.6 48.4 37.6 -9.7 29.3 8.3 525 532 A M T 3 S- 0 0 0 -63,-2.9 3,-0.8 -2,-0.5 -63,-0.2 -0.936 80.7 -42.7 163.8 175.6 -5.4 1.5 8.0 535 542 A P T 3 S+ 0 0 28 0, 0.0 32,-0.1 0, 0.0 5,-0.1 -0.385 119.6 13.1 -67.7 144.8 -3.2 -0.5 5.5 536 543 A N T 3> S+ 0 0 99 1,-0.1 4,-1.9 3,-0.1 3,-0.5 0.831 76.7 159.2 57.1 38.5 -0.3 1.4 3.9 537 544 A A H <> + 0 0 0 -3,-0.8 4,-2.7 1,-0.2 5,-0.2 0.795 68.7 56.3 -61.6 -31.8 -0.7 4.3 6.3 538 545 A G H > S+ 0 0 18 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.853 108.8 45.7 -67.3 -37.8 2.9 5.5 5.6 539 546 A E H > S+ 0 0 141 -3,-0.5 4,-0.6 2,-0.2 -2,-0.2 0.827 115.6 48.3 -73.2 -34.2 2.2 5.8 1.9 540 547 A I H X S+ 0 0 16 -4,-1.9 4,-0.5 1,-0.1 3,-0.3 0.950 114.1 43.6 -67.6 -52.3 -1.2 7.6 2.7 541 548 A T H >X S+ 0 0 1 -4,-2.7 4,-1.1 1,-0.2 3,-1.0 0.847 97.6 73.6 -66.4 -40.0 0.2 10.1 5.2 542 549 A Q H >X S+ 0 0 128 -4,-1.5 3,-0.8 1,-0.3 4,-0.6 0.834 94.6 48.8 -46.9 -52.9 3.4 11.2 3.4 543 550 A G H >X S+ 0 0 51 -4,-0.6 4,-0.9 -3,-0.3 3,-0.6 0.807 107.8 55.5 -61.1 -33.6 1.8 13.3 0.6 544 551 A Y H < S+ 0 0 9 -4,-2.8 3,-1.0 1,-0.2 -1,-0.2 0.844 107.1 56.5 -64.9 -35.5 0.3 20.6 6.0 549 556 A K H 3< S+ 0 0 90 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.846 107.2 49.3 -60.8 -36.1 3.8 22.1 5.7 550 557 A M T 3< S- 0 0 158 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 0.461 130.3 -98.1 -82.6 -3.1 2.2 24.7 3.3 551 558 A G < - 0 0 24 -3,-1.0 -3,-0.2 -4,-0.2 2,-0.2 0.954 48.1-157.1 83.0 61.5 -0.6 25.4 5.7 552 559 A A - 0 0 5 -5,-0.5 -25,-2.8 -25,-0.2 2,-0.2 -0.460 5.8-160.2 -73.3 137.7 -3.4 23.2 4.5 553 560 A T B > -A 526 0I 15 -27,-0.3 4,-1.2 -2,-0.2 3,-0.3 -0.617 34.7-105.1-106.7 171.7 -7.0 24.0 5.4 554 561 A K H > S+ 0 0 9 -29,-1.9 4,-1.6 -30,-0.4 -29,-0.1 0.834 122.0 58.5 -64.1 -33.4 -10.1 21.9 5.3 555 562 A A H > S+ 0 0 58 -31,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.825 101.0 54.9 -64.2 -34.8 -11.2 23.7 2.1 556 563 A D H > S+ 0 0 45 -3,-0.3 4,-0.6 1,-0.2 -1,-0.2 0.840 108.9 47.8 -67.2 -36.1 -8.0 22.6 0.4 557 564 A F H < S+ 0 0 10 -4,-1.2 -2,-0.2 2,-0.2 -1,-0.2 0.821 112.4 51.2 -69.1 -34.3 -8.8 19.0 1.2 558 565 A D H < S+ 0 0 83 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.857 108.1 48.3 -74.1 -39.6 -12.4 19.6 -0.1 559 566 A R H < S+ 0 0 185 -4,-2.1 2,-0.4 -5,-0.1 -1,-0.2 0.632 92.8 93.9 -78.9 -14.4 -11.5 21.1 -3.5 560 567 A T S < S- 0 0 81 -4,-0.6 2,-0.3 -5,-0.2 -4,-0.0 -0.691 77.8-129.7 -81.7 126.7 -8.9 18.3 -4.2 561 568 A I - 0 0 148 -2,-0.4 -2,-0.1 1,-0.1 -3,-0.0 -0.568 23.5-125.0 -79.0 136.7 -10.4 15.4 -6.2 562 569 A G - 0 0 30 -2,-0.3 2,-0.5 7,-0.1 -1,-0.1 -0.189 11.7-120.9 -75.6 167.6 -9.9 11.9 -4.8 563 570 A I > - 0 0 124 -2,-0.0 3,-0.6 0, 0.0 6,-0.3 -0.968 40.0-113.0-110.9 124.9 -8.4 8.8 -6.5 564 571 A H T 3 S+ 0 0 153 -2,-0.5 3,-0.1 1,-0.3 0, 0.0 -0.886 89.2 17.5-115.3 139.5 -10.7 5.8 -6.7 565 572 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.3 0, 0.0 2,-0.3 0.319 95.8 114.5 -94.4 119.6 -10.5 3.2 -5.4 566 573 A T < - 0 0 59 -3,-0.6 4,-0.1 1,-0.1 -4,-0.0 -0.886 63.6-129.4-133.1 167.1 -8.0 4.1 -2.6 567 574 A C S > S+ 0 0 16 -2,-0.3 3,-0.9 1,-0.1 4,-0.2 0.759 107.3 59.9 -81.3 -28.7 -8.0 4.3 1.2 568 575 A S G > S+ 0 0 27 1,-0.2 3,-1.2 2,-0.1 4,-0.2 0.636 85.7 75.4 -77.5 -16.9 -6.5 7.8 1.0 569 576 A E G >> S+ 0 0 41 -6,-0.3 3,-1.1 1,-0.2 4,-0.6 0.639 78.0 75.7 -70.7 -15.6 -9.4 9.4 -1.0 570 577 A T G <4 S+ 0 0 28 -3,-0.9 3,-0.5 1,-0.2 -1,-0.2 0.746 84.0 66.2 -68.7 -23.8 -11.6 9.4 2.2 571 578 A F G X4 S+ 0 0 0 -3,-1.2 3,-0.5 1,-0.2 -1,-0.2 0.741 97.0 55.6 -64.9 -25.3 -9.6 12.4 3.4 572 579 A T T <4 S+ 0 0 16 -3,-1.1 -1,-0.2 -4,-0.2 -2,-0.2 0.729 109.8 42.8 -82.6 -23.4 -11.1 14.5 0.5 573 580 A T T 3< S+ 0 0 98 -4,-0.6 2,-0.2 -3,-0.5 -1,-0.2 0.000 76.2 143.2-115.3 27.5 -14.8 13.8 1.3 574 581 A L < + 0 0 4 -3,-0.5 -78,-0.1 1,-0.2 -80,-0.1 -0.497 4.1 143.7 -71.8 134.5 -14.8 14.3 5.1 575 582 A H + 0 0 141 -80,-0.3 2,-0.5 -2,-0.2 -1,-0.2 0.520 34.9 99.6-142.5 -29.1 -17.9 16.0 6.5 576 583 A V - 0 0 16 -81,-0.3 -81,-2.8 8,-0.1 2,-0.2 -0.593 55.6-157.8 -76.3 118.2 -18.9 14.4 9.8 577 584 A T B >> -Y 494 0I 22 -2,-0.5 4,-0.5 -83,-0.2 5,-0.5 -0.612 21.0-131.7 -91.4 155.5 -17.7 16.6 12.8 578 585 A K T 45S+ 0 0 60 -85,-1.7 3,-0.4 -2,-0.2 -1,-0.1 0.777 105.9 59.8 -74.2 -28.6 -17.2 15.3 16.3 579 586 A K T 45S+ 0 0 121 1,-0.2 -1,-0.2 -86,-0.2 -3,-0.0 0.721 96.3 61.3 -72.8 -23.8 -19.2 18.1 17.8 580 587 A S T 45S- 0 0 66 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.779 99.3-135.4 -72.6 -28.8 -22.3 17.1 15.9 581 588 A G T <5 + 0 0 67 -4,-0.5 2,-0.2 -3,-0.4 -3,-0.1 0.473 51.9 148.3 84.4 3.4 -22.5 13.7 17.6 582 589 A V < - 0 0 86 -5,-0.5 -1,-0.3 1,-0.1 -2,-0.1 -0.526 56.0-105.1 -72.3 134.6 -23.2 12.0 14.3 583 590 A S - 0 0 69 -2,-0.2 -1,-0.1 1,-0.1 -7,-0.0 -0.395 17.9-144.1 -65.2 132.0 -21.7 8.5 14.1 584 591 A P + 0 0 26 0, 0.0 -87,-2.7 0, 0.0 -1,-0.1 0.461 60.7 122.5 -76.3 -1.4 -18.5 8.2 11.9 585 592 A I 0 0 97 -89,-0.2 -75,-0.0 1,-0.1 -2,-0.0 -0.213 360.0 360.0 -65.0 150.1 -19.6 4.7 10.7 586 593 A V 0 0 129 -90,-0.0 -1,-0.1 -88,-0.0 -88,-0.1 -0.640 360.0 360.0 -81.1 360.0 -20.0 3.9 7.0