==== 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/FLAVOPROTEIN 08-MAR-10 2X8C . COMPND 2 MOLECULE: THIOREDOXIN GLUTATHIONE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA MANSONI; . AUTHOR F.ANGELUCCI,D.DIMASTROGIOVANNI,G.BOUMIS,M.BRUNORI,A.E.MIELE, . 1181 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48769.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 873 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 91 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 168 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 1 0.1 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 . 111 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 136 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 308 26.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.0 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 9 2 4 1 2 1 1 3 5 3 0 0 1 1 0 0 0 0 2 0 1 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 3 10 3 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 . 11 2 5 3 6 1 2 4 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 . 3 2 4 2 2 2 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 0 107 0, 0.0 4,-1.2 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 -53.8 21.2 -25.1 23.5 2 7 A T H > + 0 0 33 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.779 360.0 71.9 -67.7 -29.5 24.2 -24.1 21.3 3 8 A S H > S+ 0 0 63 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.882 104.1 38.4 -51.9 -44.8 23.3 -27.0 18.9 4 9 A Q H > S+ 0 0 120 -3,-0.5 4,-1.4 2,-0.2 -1,-0.2 0.845 114.0 54.4 -78.9 -36.4 20.2 -25.1 17.7 5 10 A W H X S+ 0 0 50 -4,-1.2 4,-1.8 1,-0.2 3,-0.3 0.924 111.6 44.0 -61.6 -47.9 21.8 -21.6 17.7 6 11 A L H X S+ 0 0 2 -4,-2.7 4,-1.4 1,-0.2 5,-0.3 0.778 107.8 61.1 -68.2 -29.4 24.7 -22.7 15.5 7 12 A R H < S+ 0 0 164 -4,-0.9 4,-0.5 -5,-0.3 -1,-0.2 0.841 111.9 37.2 -66.9 -36.4 22.3 -24.6 13.3 8 13 A K H X S+ 0 0 150 -4,-1.4 4,-1.2 -3,-0.3 -2,-0.2 0.816 112.8 58.9 -82.2 -35.5 20.4 -21.3 12.4 9 14 A T H X S+ 0 0 8 -4,-1.8 4,-1.9 2,-0.2 3,-0.5 0.947 106.9 39.6 -64.4 -58.5 23.5 -19.1 12.3 10 15 A V H < S+ 0 0 1 -4,-1.4 64,-1.2 1,-0.2 -1,-0.2 0.837 114.1 56.1 -64.2 -35.2 25.7 -20.6 9.6 11 16 A D H 4 S+ 0 0 117 -4,-0.5 -1,-0.2 -5,-0.3 -2,-0.2 0.823 116.7 34.6 -62.9 -35.1 22.7 -21.4 7.4 12 17 A S H < S+ 0 0 11 -4,-1.2 -2,-0.2 -3,-0.5 -1,-0.2 0.634 94.1 98.0-102.3 -21.0 21.6 -17.7 7.3 13 18 A A < - 0 0 2 -4,-1.9 60,-0.7 1,-0.1 61,-0.4 -0.443 54.7-157.8 -70.4 143.3 24.9 -15.8 7.4 14 19 A A S S+ 0 0 0 110,-0.3 59,-0.6 1,-0.3 2,-0.4 0.922 83.6 4.1 -85.2 -53.8 26.2 -14.5 4.1 15 20 A V E S+A 72 0A 6 109,-0.9 26,-2.8 437,-0.3 2,-0.3 -0.872 82.5 165.7-137.7 101.2 29.9 -14.1 4.9 16 21 A I E -Ab 71 41A 2 55,-1.8 55,-2.4 -2,-0.4 2,-0.4 -0.851 20.8-161.6-122.3 152.9 30.9 -15.3 8.5 17 22 A L E -Ab 70 42A 0 24,-2.3 26,-1.1 -2,-0.3 2,-0.3 -0.897 8.4-153.2-139.9 105.3 34.2 -16.0 10.2 18 23 A F E +Ab 69 43A 0 51,-1.8 51,-1.6 -2,-0.4 2,-0.3 -0.598 38.5 148.3 -76.2 140.5 34.5 -18.1 13.4 19 24 A S E - b 0 44A 0 24,-1.5 26,-3.0 -2,-0.3 27,-0.4 -0.939 44.0-128.4-161.6 167.2 37.6 -17.1 15.3 20 25 A K - 0 0 56 -2,-0.3 3,-0.2 3,-0.2 6,-0.1 -0.956 14.1-147.1-124.0 151.1 39.6 -16.5 18.5 21 26 A T S S+ 0 0 89 -2,-0.3 6,-0.1 1,-0.2 -1,-0.1 0.771 107.0 58.8 -75.2 -29.7 41.4 -13.4 19.5 22 27 A T S S+ 0 0 106 -3,-0.1 -1,-0.2 4,-0.0 -3,-0.0 0.486 90.4 84.1 -76.6 -8.4 43.8 -15.9 21.1 23 28 A C > - 0 0 15 -3,-0.2 4,-1.0 1,-0.1 3,-0.3 -0.896 64.5-157.2-103.6 123.7 44.5 -17.6 17.8 24 29 A P H > S+ 0 0 98 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.850 91.3 56.3 -69.7 -38.8 47.2 -16.1 15.5 25 30 A Y H > S+ 0 0 151 1,-0.2 4,-1.2 2,-0.2 -2,-0.0 0.827 103.3 57.8 -58.5 -36.0 46.0 -17.6 12.2 26 31 A C H > S+ 0 0 0 -3,-0.3 4,-1.1 1,-0.2 -1,-0.2 0.851 107.1 44.5 -67.6 -39.2 42.6 -16.0 12.8 27 32 A K H X S+ 0 0 121 -4,-1.0 4,-1.1 -3,-0.2 -1,-0.2 0.807 107.5 60.2 -76.4 -29.6 43.9 -12.4 13.1 28 33 A K H X S+ 0 0 152 -4,-1.6 4,-0.9 1,-0.2 -2,-0.2 0.825 105.2 48.7 -63.8 -34.4 46.2 -12.9 10.0 29 34 A V H X S+ 0 0 2 -4,-1.2 4,-2.4 2,-0.2 5,-0.3 0.835 103.6 59.5 -74.4 -36.6 43.1 -13.6 7.8 30 35 A K H X S+ 0 0 41 -4,-1.1 4,-1.0 1,-0.2 -1,-0.2 0.815 103.8 53.6 -60.2 -32.6 41.2 -10.6 9.1 31 36 A D H X S+ 0 0 94 -4,-1.1 4,-1.7 2,-0.2 -1,-0.2 0.879 109.4 47.6 -66.5 -40.9 44.1 -8.5 7.8 32 37 A V H X S+ 0 0 24 -4,-0.9 4,-0.9 1,-0.2 -2,-0.2 0.937 110.3 48.5 -70.4 -49.8 43.8 -10.1 4.3 33 38 A L H <>S+ 0 0 0 -4,-2.4 5,-3.5 1,-0.2 -1,-0.2 0.754 109.3 57.5 -63.4 -25.7 40.0 -9.7 3.9 34 39 A A H ><5S+ 0 0 59 -4,-1.0 3,-1.9 -5,-0.3 -1,-0.2 0.966 109.6 39.9 -67.3 -56.4 40.3 -6.1 5.0 35 40 A E H 3<5S+ 0 0 164 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.557 113.7 58.0 -72.4 -7.5 42.8 -5.1 2.2 36 41 A A T 3<5S- 0 0 26 -4,-0.9 -1,-0.3 -5,-0.1 -2,-0.2 0.328 113.2-125.4 -95.8 1.9 40.6 -7.3 -0.1 37 42 A K T < 5 + 0 0 170 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.823 55.6 153.8 57.0 38.3 37.7 -5.0 0.9 38 43 A I < - 0 0 25 -5,-3.5 2,-0.5 -6,-0.1 -1,-0.2 -0.869 36.5-146.5 -99.9 122.0 35.6 -8.0 2.1 39 44 A K + 0 0 58 -2,-0.6 2,-0.3 86,-0.2 85,-0.1 -0.787 30.3 167.2 -88.7 124.4 32.9 -7.2 4.7 40 45 A H - 0 0 31 -2,-0.5 2,-0.4 83,-0.3 85,-0.2 -0.960 37.4-114.6-138.0 155.1 32.4 -10.2 7.0 41 46 A A E -b 16 0A 1 -26,-2.8 -24,-2.3 83,-0.7 2,-0.7 -0.771 28.7-151.0 -89.2 132.1 30.8 -11.1 10.4 42 47 A T E -b 17 0A 58 -2,-0.4 2,-0.6 -26,-0.2 -24,-0.2 -0.870 11.0-171.5-114.1 102.9 33.2 -12.0 13.2 43 48 A I E -b 18 0A 24 -26,-1.1 -24,-1.5 -2,-0.7 2,-0.8 -0.828 14.8-152.2 -87.1 121.1 32.1 -14.4 15.9 44 49 A E E > -b 19 0A 36 -2,-0.6 3,-1.2 -26,-0.2 -24,-0.2 -0.841 11.0-171.7-101.9 104.5 34.7 -14.4 18.6 45 50 A L G > S+ 0 0 11 -26,-3.0 3,-1.0 -2,-0.8 6,-0.2 0.719 81.4 62.1 -71.3 -24.6 34.7 -17.8 20.4 46 51 A D G 3 S+ 0 0 66 -27,-0.4 -1,-0.3 1,-0.2 -26,-0.1 0.641 101.4 55.3 -74.5 -16.0 37.2 -16.8 23.2 47 52 A Q G < S+ 0 0 155 -3,-1.2 2,-0.3 4,-0.0 -1,-0.2 -0.086 100.3 72.9-106.0 32.1 34.7 -14.1 24.3 48 53 A L X - 0 0 73 -3,-1.0 3,-0.6 1,-0.0 4,-0.2 -0.978 58.9-156.5-149.6 134.2 31.7 -16.5 24.8 49 54 A S T 3 S+ 0 0 127 -2,-0.3 -4,-0.0 1,-0.2 -3,-0.0 0.291 99.0 61.9 -92.1 7.4 30.9 -19.2 27.4 50 55 A N T > S+ 0 0 94 1,-0.1 3,-0.7 -5,-0.1 -1,-0.2 0.427 90.4 76.4 -95.2 -7.4 28.6 -21.0 24.9 51 56 A G G X> + 0 0 5 -3,-0.6 3,-2.5 -6,-0.2 4,-0.6 0.687 61.7 89.5 -81.2 -23.5 31.8 -21.4 22.8 52 57 A S G 34 S+ 0 0 119 1,-0.3 -1,-0.2 -4,-0.2 4,-0.2 0.789 99.8 37.3 -42.0 -33.0 33.4 -24.3 24.8 53 58 A A G <4 S+ 0 0 56 -3,-0.7 4,-0.3 1,-0.1 -1,-0.3 -0.053 94.1 87.4-116.1 31.5 31.4 -26.7 22.5 54 59 A I T <> S+ 0 0 1 -3,-2.5 4,-0.7 2,-0.2 5,-0.2 0.880 84.3 50.1 -94.2 -48.1 31.6 -24.9 19.1 55 60 A Q T < S+ 0 0 44 -4,-0.6 3,-0.4 1,-0.2 -2,-0.1 0.845 114.8 48.8 -58.9 -35.3 34.8 -26.2 17.5 56 61 A K T >4 S+ 0 0 113 1,-0.2 3,-0.7 -4,-0.2 -1,-0.2 0.823 112.8 47.4 -70.6 -34.1 33.6 -29.7 18.5 57 62 A C T 34 S+ 0 0 39 -4,-0.3 3,-0.4 1,-0.2 -2,-0.2 0.380 96.8 70.8 -92.8 2.5 30.2 -28.9 16.9 58 63 A L T >X S+ 0 0 0 -4,-0.7 4,-1.6 -3,-0.4 3,-0.7 0.398 78.1 82.1 -92.2 -0.4 31.7 -27.4 13.7 59 64 A A H <> S+ 0 0 38 -3,-0.7 4,-0.7 4,-0.2 -1,-0.2 0.700 84.4 59.4 -69.3 -23.5 32.7 -31.0 12.9 60 65 A S H 34 S+ 0 0 101 -3,-0.4 -1,-0.2 1,-0.1 -2,-0.1 0.591 112.3 38.0 -80.1 -12.1 29.2 -31.5 11.6 61 66 A F H <4 S+ 0 0 77 -3,-0.7 15,-0.4 3,-0.2 -2,-0.2 0.718 138.2 5.9-112.1 -30.6 29.6 -28.7 9.0 62 67 A S H < S- 0 0 24 -4,-1.6 -3,-0.2 2,-0.3 -2,-0.1 0.352 90.8-117.3-134.7 -0.3 33.2 -29.0 7.7 63 68 A K S < S+ 0 0 192 -4,-0.7 -4,-0.2 -5,-0.4 2,-0.2 0.634 84.4 96.2 60.7 19.8 34.5 -32.2 9.3 64 69 A I - 0 0 53 -6,-0.7 -2,-0.3 2,-0.1 -1,-0.2 -0.705 55.9-162.0-126.8-178.8 37.2 -30.1 11.2 65 70 A E + 0 0 112 -2,-0.2 2,-0.3 -3,-0.1 -6,-0.1 0.273 55.5 106.7-148.4 4.8 37.7 -28.4 14.6 66 71 A T - 0 0 84 2,-0.1 -2,-0.1 -8,-0.1 0, 0.0 -0.645 66.9 -93.5 -91.7 150.1 40.6 -25.9 14.0 67 72 A V S S+ 0 0 16 -2,-0.3 -42,-0.2 12,-0.0 2,-0.1 -0.839 90.2 53.4-105.4 148.1 40.1 -22.1 13.9 68 73 A P + 0 0 2 0, 0.0 2,-0.3 0, 0.0 12,-0.2 0.503 60.7 173.2 -78.1 163.5 39.7 -20.0 11.7 69 74 A Q E -A 18 0A 0 -51,-1.6 -51,-1.8 -2,-0.1 2,-0.4 -0.799 11.6-164.6-141.9 97.7 36.7 -21.3 9.8 70 75 A M E -AC 17 78A 3 8,-1.1 7,-1.8 -2,-0.3 8,-1.3 -0.666 8.1-171.5 -84.1 129.3 35.2 -19.0 7.1 71 76 A F E -AC 16 76A 1 -55,-2.4 -55,-1.8 -2,-0.4 2,-0.3 -0.879 12.2-161.4-117.6 154.0 31.7 -19.9 5.8 72 77 A V E > S-AC 15 75A 12 3,-2.4 3,-0.8 -2,-0.3 -57,-0.2 -0.856 74.7 -25.0-139.1 100.3 29.8 -18.3 2.9 73 78 A R T 3 S- 0 0 46 -60,-0.7 2,-0.2 -59,-0.6 -59,-0.2 0.915 122.5 -47.9 65.3 51.0 26.0 -18.9 2.9 74 79 A G T 3 S+ 0 0 17 -64,-1.2 2,-0.3 -61,-0.4 -1,-0.2 -0.037 120.6 96.2 87.7 -34.0 25.7 -22.1 4.9 75 80 A K E < S-C 72 0A 168 -3,-0.8 -3,-2.4 -2,-0.2 -1,-0.2 -0.743 76.1-117.5 -96.1 139.7 28.5 -23.9 3.0 76 81 A F E +C 71 0A 63 -15,-0.4 -5,-0.2 -2,-0.3 -1,-0.1 -0.349 28.7 175.6 -71.7 149.7 32.1 -24.0 4.2 77 82 A I E - 0 0 30 -7,-1.8 2,-0.2 1,-0.1 -6,-0.2 0.605 47.6 -79.0-125.9 -31.4 35.0 -22.5 2.1 78 83 A G E -C 70 0A 2 -8,-1.3 -8,-1.1 4,-0.0 -1,-0.1 -0.589 28.6 -96.0 144.9 160.0 38.2 -22.8 4.1 79 84 A D S >> S- 0 0 40 -10,-0.2 4,-2.6 -2,-0.2 3,-0.9 -0.079 70.0 -57.3 -89.0-169.8 40.7 -21.9 6.9 80 85 A S H 3> S+ 0 0 7 1,-0.3 4,-1.6 -12,-0.2 5,-0.1 0.771 136.1 49.7 -37.3 -41.5 43.9 -19.7 6.8 81 86 A Q H 3> S+ 0 0 148 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.889 114.7 39.4 -72.1 -45.4 45.4 -22.0 4.1 82 87 A T H <> S+ 0 0 29 -3,-0.9 4,-1.6 2,-0.2 -2,-0.2 0.721 113.1 56.3 -81.6 -24.9 42.4 -22.0 1.7 83 88 A V H < S+ 0 0 1 -4,-2.6 4,-0.4 2,-0.2 -2,-0.2 0.935 111.1 43.1 -68.7 -48.4 41.6 -18.3 2.2 84 89 A L H >X S+ 0 0 87 -4,-1.6 4,-1.9 -5,-0.3 3,-0.6 0.841 111.0 56.1 -65.6 -37.1 45.2 -17.3 1.2 85 90 A K H 3< S+ 0 0 107 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.904 110.1 45.4 -57.8 -44.8 45.1 -19.8 -1.7 86 91 A Y T 3< S+ 0 0 57 -4,-1.6 6,-0.6 1,-0.2 5,-0.4 0.536 112.6 55.4 -76.3 -7.2 42.0 -18.1 -3.0 87 92 A Y T X4 S+ 0 0 82 -3,-0.6 3,-1.6 -4,-0.4 -2,-0.2 0.846 91.4 64.3 -93.8 -39.4 43.6 -14.7 -2.4 88 93 A S T 3< S+ 0 0 114 -4,-1.9 -1,-0.1 1,-0.3 -2,-0.1 0.326 108.5 43.3 -76.5 10.9 46.8 -14.9 -4.4 89 94 A N T 3 S- 0 0 95 -3,-0.2 -1,-0.3 -4,-0.1 -2,-0.1 0.251 114.8-104.3-132.4 11.0 44.9 -15.1 -7.7 90 95 A D S < S+ 0 0 149 -3,-1.6 4,-0.4 1,-0.0 3,-0.3 0.535 87.2 124.8 70.8 11.3 42.1 -12.5 -7.3 91 96 A E > + 0 0 94 -5,-0.4 4,-1.3 1,-0.2 -4,-0.2 0.540 51.5 73.8 -78.4 -10.0 39.7 -15.5 -6.7 92 97 A L H > S+ 0 0 4 -6,-0.6 4,-2.4 2,-0.2 5,-0.3 0.923 92.8 51.1 -73.9 -45.5 38.5 -14.2 -3.3 93 98 A A H > S+ 0 0 67 -3,-0.3 4,-0.5 1,-0.2 -1,-0.2 0.716 114.1 48.6 -61.4 -22.8 36.2 -11.4 -4.7 94 99 A G H 4 S+ 0 0 52 -4,-0.4 4,-0.4 2,-0.1 -1,-0.2 0.755 111.2 47.3 -86.6 -29.9 34.8 -14.1 -7.0 95 100 A I H < S+ 0 0 23 -4,-1.3 3,-0.5 -3,-0.2 -2,-0.2 0.874 110.8 49.1 -81.9 -39.8 34.1 -16.7 -4.2 96 101 A V H < S+ 0 0 15 -4,-2.4 -1,-0.1 1,-0.2 -3,-0.1 0.857 109.0 55.1 -64.0 -36.6 32.5 -14.3 -1.7 97 102 A N S < S+ 0 0 94 -4,-0.5 -1,-0.2 -5,-0.3 -2,-0.2 0.675 78.5 115.4 -72.6 -20.0 30.1 -13.0 -4.4 98 103 A E + 0 0 131 -3,-0.5 2,-0.4 -4,-0.4 3,-0.1 -0.347 47.7 175.6 -55.4 121.7 29.0 -16.6 -5.3 99 104 A S - 0 0 37 -2,-0.1 -2,-0.1 1,-0.1 -26,-0.0 -0.993 45.0-147.1-142.5 136.6 25.2 -16.6 -4.4 100 105 A K S S+ 0 0 184 -2,-0.4 2,-0.2 -27,-0.1 -1,-0.1 0.815 95.5 28.5 -67.3 -32.0 22.2 -18.9 -4.6 101 106 A Y S S- 0 0 54 1,-0.1 144,-0.1 -3,-0.1 3,-0.1 -0.655 92.9-102.1-116.2 176.9 20.0 -15.8 -5.2 102 107 A D S S+ 0 0 79 -2,-0.2 2,-0.3 1,-0.2 143,-0.2 0.913 106.0 14.8 -59.9 -43.8 20.5 -12.4 -6.6 103 108 A Y E -d 245 0B 30 141,-1.4 143,-2.0 1,-0.1 -1,-0.2 -0.973 59.4-139.8-139.5 146.5 20.7 -10.9 -3.1 104 109 A D E S+ 0 0 0 23,-1.8 143,-2.0 -2,-0.3 2,-0.3 0.827 98.2 14.9 -69.4 -34.6 21.2 -12.1 0.5 105 110 A L E -de 247 128B 0 22,-1.2 24,-2.4 141,-0.2 2,-0.5 -0.993 62.0-164.0-144.6 133.8 18.6 -9.6 1.6 106 111 A I E -de 248 129B 0 141,-2.1 143,-2.2 -2,-0.3 2,-0.6 -0.992 11.6-159.2-115.9 123.6 16.0 -7.6 -0.1 107 112 A V E -de 249 130B 0 22,-3.4 24,-3.4 -2,-0.5 2,-0.8 -0.923 4.6-154.0-104.8 114.2 14.6 -4.7 1.9 108 113 A I E S+de 250 131B 6 141,-2.4 143,-2.6 -2,-0.6 24,-0.1 -0.799 70.5 28.3 -88.1 106.3 11.2 -3.5 0.7 109 114 A G - 0 0 10 22,-3.1 23,-0.2 -2,-0.8 2,-0.2 0.235 66.6-137.7 109.8 126.2 10.9 0.2 1.7 110 115 A G + 0 0 0 4,-0.2 36,-1.3 142,-0.1 22,-0.1 -0.365 62.5 111.7-111.0 51.0 13.6 2.7 2.3 111 116 A G S > S- 0 0 13 140,-0.6 4,-1.8 -2,-0.2 5,-0.4 0.024 86.3 -56.5-101.3-149.5 12.4 4.4 5.4 112 117 A S H > S+ 0 0 26 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.965 136.4 30.0 -63.1 -55.9 13.7 4.5 9.0 113 118 A G H > S+ 0 0 5 2,-0.2 4,-2.4 3,-0.1 -1,-0.2 0.899 119.9 55.9 -68.4 -42.5 13.7 0.8 9.7 114 119 A G H >> S+ 0 0 0 137,-0.3 4,-2.2 2,-0.2 3,-0.6 0.980 112.1 38.9 -52.1 -70.1 14.4 -0.2 6.1 115 120 A L H 3X S+ 0 0 8 -4,-1.8 4,-2.3 1,-0.2 5,-0.2 0.888 114.4 55.0 -48.9 -51.1 17.6 1.8 5.6 116 121 A A H 3X S+ 0 0 12 -4,-1.7 4,-0.9 -5,-0.4 -1,-0.2 0.880 110.9 46.1 -49.2 -45.5 18.8 1.0 9.1 117 122 A A H XX S+ 0 0 0 -4,-2.4 4,-2.5 -3,-0.6 3,-0.8 0.960 112.2 48.1 -65.8 -55.2 18.5 -2.7 8.4 118 123 A G H 3X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.3 -2,-0.2 0.860 110.6 52.9 -54.6 -40.9 20.1 -2.7 4.9 119 124 A K H 3< S+ 0 0 54 -4,-2.3 4,-0.4 -5,-0.2 -1,-0.3 0.748 112.2 44.1 -64.7 -32.9 23.1 -0.7 6.2 120 125 A E H XX S+ 0 0 8 -4,-0.9 3,-1.1 -3,-0.8 4,-0.7 0.921 110.3 52.5 -81.5 -48.4 23.8 -3.0 9.0 121 126 A A H ><>S+ 0 0 0 -4,-2.5 3,-1.7 1,-0.3 5,-0.8 0.913 105.4 56.2 -52.1 -48.0 23.4 -6.3 7.0 122 127 A A G ><5S+ 0 0 2 -4,-1.9 3,-1.4 1,-0.3 -1,-0.3 0.769 96.3 66.8 -55.9 -29.0 25.9 -5.0 4.4 123 128 A K G <45S+ 0 0 91 -3,-1.1 -83,-0.3 -4,-0.4 -1,-0.3 0.775 104.2 43.5 -64.4 -28.7 28.4 -4.5 7.2 124 129 A Y G <<5S- 0 0 43 -3,-1.7 -109,-0.9 -4,-0.7 -83,-0.7 0.056 130.6 -87.0-108.9 23.3 28.6 -8.3 7.8 125 130 A G T < 5S+ 0 0 21 -3,-1.4 -3,-0.2 1,-0.3 -86,-0.2 -0.185 74.0 143.3 113.4 -43.1 28.8 -9.3 4.1 126 131 A A < - 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0 0 7 4,-1.4 3,-2.2 1,-0.1 132,-0.0 -0.390 40.2 -93.0 -71.4 161.1 -0.5 11.9 -2.6 138 143 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.1 0, 0.0 131,-0.1 0.839 130.7 47.3 -38.6 -47.6 -3.9 12.6 -4.2 139 144 A I T 3 S- 0 0 86 129,-0.1 127,-0.0 1,-0.0 130,-0.0 0.490 127.7 -98.2 -79.2 -11.1 -2.8 16.2 -5.0 140 145 A G < + 0 0 45 -3,-2.2 2,-0.2 1,-0.2 -1,-0.0 0.458 64.3 155.8 116.2 6.9 0.6 15.0 -6.4 141 146 A T + 0 0 21 -6,-0.1 -4,-1.4 -5,-0.0 2,-0.3 -0.411 10.2 163.1 -76.0 134.4 3.3 15.3 -3.7 142 147 A T - 0 0 79 -6,-0.2 2,-0.3 -2,-0.2 -7,-0.1 -0.893 11.7-171.0-140.0 176.0 6.5 13.2 -3.7 143 148 A W - 0 0 45 -2,-0.3 -9,-0.1 1,-0.1 3,-0.1 -0.967 22.8 -91.5-163.8 168.2 9.9 13.1 -2.1 144 149 A G > - 0 0 24 -2,-0.3 3,-0.6 1,-0.2 7,-0.1 0.013 61.3 -50.6 -84.5-173.0 13.3 11.4 -2.0 145 150 A L T 3 S+ 0 0 1 1,-0.2 -1,-0.2 59,-0.2 62,-0.2 -0.178 97.6 74.9 -58.9 147.5 14.9 8.6 -0.1 146 151 A G T 3> S- 0 0 1 -36,-1.3 4,-0.6 -3,-0.1 3,-0.2 0.058 81.8-126.5 137.0 -25.5 14.6 8.5 3.7 147 152 A G H <> - 0 0 10 -3,-0.6 4,-1.7 -36,-0.2 5,-0.3 -0.402 54.7 -32.8 86.0-160.9 11.0 7.4 4.3 148 153 A T H > S+ 0 0 42 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.931 131.3 47.8 -64.3 -53.5 8.3 9.1 6.5 149 154 A a H > S+ 0 0 6 -3,-0.2 6,-1.8 1,-0.2 4,-1.1 0.928 114.8 44.9 -59.1 -50.9 10.3 10.6 9.3 150 155 A V H < S+ 0 0 4 -4,-0.6 -1,-0.2 2,-0.2 -2,-0.2 0.901 128.0 24.0 -56.7 -48.1 13.0 12.2 7.0 151 156 A N H < S+ 0 0 5 -4,-1.7 -2,-0.2 -7,-0.1 -3,-0.2 0.814 142.9 4.8 -96.3 -37.1 10.6 13.7 4.4 152 157 A V H < S+ 0 0 7 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 -0.089 120.8 53.1-143.6 30.3 7.1 14.2 6.0 153 158 A G S X S- 0 0 13 -4,-1.1 4,-2.9 -5,-0.2 5,-0.2 -0.158 106.3 -9.1-136.4-130.9 7.7 13.3 9.6 154 159 A a H > S+ 0 0 20 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.801 124.2 55.4 -48.5 -42.2 9.8 14.1 12.6 155 160 A I H > S+ 0 0 13 -6,-1.8 4,-2.3 2,-0.2 5,-0.3 0.994 117.2 29.5 -65.9 -65.8 12.3 16.1 10.7 156 161 A P H > S+ 0 0 0 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.941 119.4 59.1 -58.9 -42.0 10.0 18.7 9.1 157 162 A K H X S+ 0 0 17 -4,-2.9 4,-2.3 -8,-0.2 -2,-0.2 0.908 111.5 39.0 -49.3 -50.7 7.6 18.4 12.1 158 163 A K H X S+ 0 0 8 -4,-2.8 4,-2.6 -5,-0.2 -1,-0.2 0.861 113.1 53.2 -76.8 -35.7 10.3 19.5 14.6 159 164 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 -5,-0.3 -1,-0.2 0.929 114.0 45.2 -61.0 -40.4 12.0 22.1 12.4 160 165 A M H X S+ 0 0 0 -4,-2.9 4,-2.5 -5,-0.3 -2,-0.2 0.913 110.6 52.9 -70.2 -38.0 8.5 23.6 12.0 161 166 A H H X S+ 0 0 6 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.915 109.5 51.5 -56.0 -40.1 8.0 23.2 15.7 162 167 A Q H X S+ 0 0 26 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.910 105.6 51.4 -67.3 -44.5 11.2 25.1 16.1 163 168 A A H X S+ 0 0 0 -4,-2.5 4,-0.6 1,-0.2 -1,-0.2 0.948 112.6 49.7 -55.4 -45.8 10.1 27.9 13.9 164 169 A G H >< S+ 0 0 1 -4,-2.5 3,-0.7 1,-0.2 4,-0.4 0.832 107.7 51.2 -60.5 -40.1 7.1 28.1 16.1 165 170 A L H >X S+ 0 0 53 -4,-2.1 3,-1.4 1,-0.2 4,-1.1 0.855 103.3 59.7 -68.2 -33.1 9.0 28.1 19.4 166 171 A L H 3X S+ 0 0 7 -4,-2.0 4,-2.1 1,-0.3 -1,-0.2 0.649 89.9 72.7 -71.4 -17.8 11.1 30.9 18.2 167 172 A S H S+ 0 0 46 -3,-1.4 4,-2.1 -4,-0.4 -2,-0.2 0.644 108.1 62.7 -99.1 -19.6 7.8 33.2 21.6 169 174 A A H X S+ 0 0 21 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.912 103.7 51.4 -65.6 -41.7 11.6 33.5 22.0 170 175 A L H X S+ 0 0 0 -4,-2.1 4,-1.0 1,-0.2 -2,-0.2 0.932 110.7 48.7 -58.3 -44.4 11.2 36.8 20.0 171 176 A E H X S+ 0 0 80 -4,-0.9 4,-0.7 1,-0.2 3,-0.3 0.897 112.8 46.9 -59.8 -42.0 8.4 37.8 22.5 172 177 A D H X S+ 0 0 14 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.805 98.2 72.1 -74.1 -31.5 10.6 36.9 25.5 173 178 A A H <>S+ 0 0 0 -4,-2.4 5,-1.9 1,-0.2 -1,-0.2 0.850 91.2 57.5 -50.0 -50.3 13.6 38.7 24.1 174 179 A E H ><5S+ 0 0 75 -4,-1.0 3,-2.5 -3,-0.3 -1,-0.2 0.969 105.2 49.4 -44.6 -57.8 12.1 42.0 24.7 175 180 A H H 3<5S+ 0 0 75 -4,-0.7 609,-0.2 1,-0.3 -2,-0.2 0.793 107.2 57.4 -56.0 -29.3 11.7 41.2 28.6 176 181 A F T 3<5S- 0 0 1 -4,-1.4 -1,-0.3 -3,-0.2 605,-0.2 0.271 130.9 -92.6 -89.0 9.8 15.4 40.1 28.7 177 182 A G T < 5S+ 0 0 3 -3,-2.5 600,-2.8 1,-0.3 2,-0.2 0.113 78.1 140.9 110.1 -20.3 16.4 43.5 27.4 178 183 A W E < -I 776 0C 13 -5,-1.9 2,-1.5 598,-0.2 -1,-0.3 -0.376 49.2-136.0 -65.1 122.5 16.6 43.0 23.6 179 184 A S E +I 775 0C 61 596,-3.2 596,-0.6 -2,-0.2 2,-0.3 -0.657 55.9 123.6 -86.6 89.4 15.3 46.1 21.8 180 185 A L - 0 0 19 -2,-1.5 2,-0.8 594,-0.1 3,-0.1 -0.988 59.1-124.7-144.0 144.7 13.1 44.6 19.1 181 186 A D >> - 0 0 86 -2,-0.3 4,-0.7 1,-0.2 3,-0.6 -0.803 17.6-172.5 -96.4 106.7 9.4 45.1 18.2 182 187 A R T 34 S+ 0 0 47 -2,-0.8 3,-0.2 1,-0.2 -1,-0.2 0.763 85.2 60.6 -66.7 -26.7 7.5 41.8 18.2 183 188 A S T 34 S+ 0 0 97 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.844 105.4 46.8 -67.0 -36.7 4.4 43.5 16.9 184 189 A K T <4 S+ 0 0 164 -3,-0.6 2,-0.3 2,-0.0 -1,-0.2 0.583 95.8 93.3 -83.7 -14.7 6.3 44.7 13.7 185 190 A I < + 0 0 15 -4,-0.7 2,-0.2 -3,-0.2 584,-0.1 -0.652 52.7 179.0 -86.7 135.8 7.8 41.2 13.1 186 191 A S - 0 0 72 -2,-0.3 582,-2.9 582,-0.2 2,-0.4 -0.806 24.0-113.1-128.6 172.7 6.1 38.6 10.8 187 192 A H B -J 767 0D 31 -2,-0.2 2,-0.8 580,-0.2 580,-0.3 -0.889 10.3-150.5-113.4 136.4 6.7 35.1 9.5 188 193 A N > - 0 0 77 578,-4.3 4,-2.3 -2,-0.4 3,-0.2 -0.808 9.0-173.8-104.8 92.7 7.5 34.0 5.9 189 194 A W H > S+ 0 0 7 -2,-0.8 4,-3.0 1,-0.2 5,-0.2 0.916 86.6 55.7 -42.2 -54.3 6.1 30.5 5.5 190 195 A S H > S+ 0 0 49 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.912 106.8 48.3 -51.2 -50.3 7.7 30.3 2.0 191 196 A T H > S+ 0 0 62 -3,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.953 112.9 49.8 -54.4 -50.7 11.2 31.2 3.4 192 197 A M H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.923 107.3 51.7 -57.4 -51.6 10.8 28.5 6.1 193 198 A V H X S+ 0 0 9 -4,-3.0 4,-3.9 1,-0.2 5,-0.3 0.906 107.4 53.8 -54.6 -44.5 9.7 25.7 3.7 194 199 A E H X S+ 0 0 138 -4,-2.1 4,-2.5 -5,-0.2 -1,-0.2 0.933 110.7 48.1 -50.5 -49.3 12.8 26.4 1.5 195 200 A G H X S+ 0 0 22 -4,-2.0 4,-1.1 2,-0.2 -2,-0.2 0.924 116.4 41.8 -58.0 -47.3 14.9 26.0 4.6 196 201 A V H >X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 3,-0.6 0.939 115.8 48.4 -68.6 -48.4 13.2 22.8 5.6 197 202 A Q H 3X S+ 0 0 57 -4,-3.9 4,-3.5 1,-0.2 -1,-0.2 0.858 107.1 57.3 -60.2 -37.7 13.0 21.3 2.1 198 203 A S H 3X S+ 0 0 84 -4,-2.5 4,-1.6 -5,-0.3 -1,-0.2 0.815 108.9 45.7 -63.5 -33.7 16.7 22.1 1.6 199 204 A H H X S+ 0 0 1 -4,-2.4 4,-2.7 2,-0.2 3,-0.6 0.937 110.1 57.4 -52.7 -49.9 15.4 17.2 3.7 201 206 A G H 3X S+ 0 0 23 -4,-3.5 4,-1.3 1,-0.3 -2,-0.2 0.904 108.6 44.6 -47.5 -49.4 16.8 17.5 0.1 202 207 A S H 3X S+ 0 0 47 -4,-1.6 4,-2.2 1,-0.2 -1,-0.3 0.731 110.0 56.0 -72.7 -22.9 20.3 17.0 1.5 203 208 A L H <>S+ 0 0 1 -4,-2.5 5,-2.3 -3,-0.2 3,-1.6 0.921 110.2 50.6 -66.5 -44.5 24.0 3.1 0.5 212 217 A R H ><5S+ 0 0 169 -4,-1.5 3,-1.6 -5,-0.3 -2,-0.2 0.938 106.6 56.4 -52.1 -48.1 26.5 3.4 -2.4 213 218 A D T 3<5S+ 0 0 110 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.315 108.9 48.0 -71.6 11.6 29.3 3.7 0.3 214 219 A N T < 5S- 0 0 26 -3,-1.6 -1,-0.3 2,-0.2 -2,-0.2 0.120 114.0-107.9-134.5 20.7 28.2 0.3 1.7 215 220 A Q T < 5S+ 0 0 140 -3,-1.6 -87,-0.6 1,-0.2 2,-0.5 0.924 71.6 148.0 40.1 49.9 27.9 -1.9 -1.4 216 221 A V E < -f 128 0B 6 -5,-2.3 2,-0.8 -89,-0.1 -1,-0.2 -0.976 48.5-133.6-112.0 122.2 24.2 -1.7 -0.9 217 222 A T E -f 129 0B 55 -89,-2.4 -87,-1.4 -2,-0.5 2,-0.5 -0.654 23.0-160.6 -81.6 107.2 22.3 -1.7 -4.2 218 223 A Y E -f 130 0B 51 -2,-0.8 2,-0.5 -89,-0.2 -87,-0.2 -0.797 9.7-176.5 -92.2 125.9 19.7 1.0 -4.0 219 224 A L E -f 131 0B 53 -89,-2.2 -87,-1.9 -2,-0.5 2,-1.8 -0.987 26.4-146.2-124.9 125.2 16.8 0.8 -6.4 220 225 A N + 0 0 98 -2,-0.5 2,-0.4 -89,-0.2 16,-0.2 -0.607 60.5 130.6 -79.1 73.6 14.1 3.5 -6.8 221 226 A A - 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0 0 18 -3,-1.9 -3,-0.2 1,-0.1 -2,-0.2 0.869 50.2-156.7 76.5 42.1 25.1 1.6 38.5 1143 559 B A < - 0 0 0 -5,-1.4 -25,-3.6 -4,-0.1 2,-0.3 -0.166 5.4-155.5 -58.2 137.5 24.4 1.7 34.8 1144 560 B T B >> -B 1117 0T 16 -27,-0.3 3,-1.4 1,-0.1 4,-1.2 -0.755 32.5-111.8-104.6 155.1 26.2 -0.3 32.2 1145 561 B K H 3> S+ 0 0 6 -29,-2.2 4,-2.9 -30,-0.3 5,-0.2 0.846 119.7 65.8 -49.7 -36.4 26.7 0.5 28.5 1146 562 B A H 3> S+ 0 0 35 -31,-0.5 4,-2.4 1,-0.2 -1,-0.3 0.895 99.0 52.7 -51.2 -41.8 24.4 -2.5 27.9 1147 563 B D H <> S+ 0 0 26 -3,-1.4 4,-1.4 2,-0.2 -1,-0.2 0.889 109.4 45.6 -65.0 -44.8 21.7 -0.4 29.6 1148 564 B F H < S+ 0 0 0 -4,-1.2 -2,-0.2 2,-0.2 -1,-0.2 0.915 112.8 52.5 -62.5 -43.9 22.1 2.6 27.3 1149 565 B D H < S+ 0 0 53 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.920 107.9 50.4 -57.8 -47.0 22.2 0.3 24.3 1150 566 B R H < S+ 0 0 85 -4,-2.4 -690,-0.3 -5,-0.2 -1,-0.2 0.824 94.3 88.8 -58.3 -38.8 18.9 -1.4 25.4 1151 567 B T S < S- 0 0 5 -4,-1.4 2,-0.2 -3,-0.1 -603,-0.1 -0.452 78.2-128.5 -71.7 129.6 17.1 2.0 25.8 1152 568 B I - 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