==== 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 ELECTRON TRANSPORT 12-NOV-04 1WSW . COMPND 2 MOLECULE: FLAVODOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: DESULFOVIBRIO VULGARIS; . AUTHOR R.ARTALI,N.MARCHINI,F.MENEGHETTI,D.CAVAZZINI,G.BOMBIERI,G.L. . 147 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6979.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 111 75.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 19.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 2.0 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 . 13 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 26.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 1 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 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 2 A A 0 0 72 0, 0.0 30,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 139.5 81.8 37.1 25.4 2 3 A K E -a 31 0A 80 28,-0.2 48,-2.6 46,-0.2 49,-1.9 -0.921 360.0-169.2-108.3 133.4 78.9 34.6 25.2 3 4 A A E -ab 32 51A 0 28,-3.0 30,-2.8 -2,-0.5 2,-0.5 -0.919 10.4-155.7-119.9 144.8 78.9 31.8 22.8 4 5 A L E -ab 33 52A 0 47,-2.3 49,-3.0 -2,-0.4 2,-0.5 -0.953 6.2-169.6-119.5 124.8 76.2 29.4 21.7 5 6 A I E -ab 34 53A 0 28,-2.7 30,-3.8 -2,-0.5 2,-0.5 -0.984 5.5-175.6-112.0 122.0 77.1 26.0 20.3 6 7 A V E -ab 35 54A 0 47,-2.8 49,-3.1 -2,-0.5 2,-0.4 -0.995 9.9-174.0-122.6 126.8 74.1 24.2 18.8 7 8 A Y E -ab 36 55A 21 28,-2.3 30,-3.9 -2,-0.5 2,-0.5 -0.939 24.3-158.9-128.9 142.9 74.8 20.6 17.5 8 9 A G E + b 0 56A 0 47,-1.6 49,-1.1 -2,-0.4 2,-0.4 -0.993 31.7 160.9-110.0 129.2 73.0 17.9 15.7 9 10 A S + 0 0 13 -2,-0.5 -2,-0.1 47,-0.2 47,-0.0 -0.990 23.9 178.5-156.8 130.2 74.6 14.6 16.4 10 11 A T S S+ 0 0 88 -2,-0.4 -1,-0.1 1,-0.0 0, 0.0 0.851 89.7 26.0 -99.8 -43.1 73.4 11.1 16.1 11 12 A T S S- 0 0 95 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.345 113.3-105.7-110.1 15.0 76.2 8.8 17.0 12 13 A G S > S+ 0 0 18 4,-0.0 4,-2.2 3,-0.0 5,-0.1 0.458 89.0 113.1 79.8 1.8 77.8 11.4 19.3 13 14 A N H > S+ 0 0 45 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.918 83.7 40.7 -72.0 -45.5 80.7 12.5 17.2 14 15 A T H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.797 115.4 54.7 -68.4 -25.5 79.6 16.1 16.5 15 16 A E H > S+ 0 0 62 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.935 108.7 46.7 -71.3 -46.8 78.4 16.2 20.1 16 17 A Y H X S+ 0 0 42 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.871 112.1 51.8 -59.2 -38.5 81.9 15.3 21.2 17 18 A T H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.894 109.3 49.5 -62.6 -47.4 83.3 17.8 18.9 18 19 A A H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 -2,-0.2 0.890 108.6 52.8 -58.6 -40.9 81.0 20.5 20.3 19 20 A E H X S+ 0 0 99 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.816 110.4 47.9 -63.3 -35.6 82.0 19.6 23.8 20 21 A T H X S+ 0 0 10 -4,-1.4 4,-1.8 2,-0.2 -2,-0.2 0.890 113.2 47.0 -70.1 -47.5 85.7 20.0 22.9 21 22 A I H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.929 109.9 53.7 -55.8 -43.8 85.0 23.2 21.2 22 23 A A H X S+ 0 0 15 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.858 109.2 51.1 -60.5 -33.2 83.0 24.4 24.3 23 24 A R H X S+ 0 0 153 -4,-1.5 4,-2.6 1,-0.2 -1,-0.2 0.895 108.2 48.9 -79.0 -26.4 85.9 23.6 26.5 24 25 A E H X S+ 0 0 21 -4,-1.8 4,-1.1 1,-0.2 -1,-0.2 0.906 114.5 45.2 -74.2 -45.0 88.3 25.5 24.6 25 26 A L H ><>S+ 0 0 0 -4,-2.4 5,-2.6 2,-0.2 3,-0.6 0.945 115.0 47.6 -63.3 -45.1 86.2 28.5 24.4 26 27 A A H ><5S+ 0 0 51 -4,-2.5 3,-2.3 1,-0.3 -2,-0.2 0.927 108.2 55.7 -65.2 -40.7 85.3 28.3 28.2 27 28 A D H 3<5S+ 0 0 129 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.793 105.8 52.5 -56.1 -36.6 88.9 27.8 29.0 28 29 A A T <<5S- 0 0 46 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.186 130.9 -96.1 -78.6 2.8 89.5 31.1 27.1 29 30 A G T < 5S+ 0 0 56 -3,-2.3 -3,-0.2 1,-0.3 2,-0.2 0.563 76.4 140.7 95.5 1.8 86.9 32.8 29.3 30 31 A Y < - 0 0 33 -5,-2.6 2,-0.5 -6,-0.2 -1,-0.3 -0.567 54.6-126.0 -72.8 159.2 83.8 32.6 27.2 31 32 A E E -a 2 0A 122 -30,-2.2 -28,-3.0 -2,-0.2 2,-0.5 -0.886 37.4-158.6 -93.6 126.9 80.4 31.9 28.7 32 33 A V E -a 3 0A 45 -2,-0.5 2,-0.6 -30,-0.2 -28,-0.2 -0.956 23.1-170.8-122.3 126.1 79.3 28.9 26.7 33 34 A D E -a 4 0A 52 -30,-2.8 -28,-2.7 -2,-0.5 2,-0.6 -0.983 14.0-169.4-112.3 113.2 75.8 27.7 26.2 34 35 A S E -a 5 0A 49 -2,-0.6 2,-0.5 -30,-0.2 -28,-0.2 -0.919 11.4-179.7-109.1 115.0 76.1 24.2 24.4 35 36 A R E -a 6 0A 71 -30,-3.8 -28,-2.3 -2,-0.6 2,-0.5 -0.963 28.9-126.4-125.2 138.2 72.7 23.0 23.1 36 37 A D E >> -a 7 0A 44 -2,-0.5 3,-3.2 -30,-0.2 4,-0.5 -0.593 24.9-128.8 -76.0 138.7 71.6 19.9 21.3 37 38 A A G >4 S+ 0 0 4 -30,-3.9 3,-0.9 -2,-0.5 -29,-0.2 0.743 104.3 68.9 -54.4 -31.6 69.7 20.8 18.3 38 39 A A G 34 S+ 0 0 62 -31,-0.4 -1,-0.3 1,-0.2 -30,-0.1 0.768 101.7 45.6 -60.2 -21.3 66.9 18.5 19.4 39 40 A S G <4 S+ 0 0 82 -3,-3.2 -1,-0.2 2,-0.0 2,-0.2 0.537 96.2 88.9-100.8 -7.4 66.1 20.8 22.2 40 41 A V << - 0 0 20 -3,-0.9 2,-0.5 -4,-0.5 33,-0.0 -0.580 57.5-146.4-102.4 158.2 66.0 24.2 20.6 41 42 A E - 0 0 165 -2,-0.2 4,-0.1 2,-0.1 -2,-0.0 -0.950 17.1-139.5-110.7 144.5 63.5 26.3 18.9 42 43 A A > + 0 0 12 -2,-0.5 3,-2.4 2,-0.1 4,-0.3 0.835 68.7 105.1 -71.0 -33.0 64.8 28.4 16.1 43 44 A G T 3 S- 0 0 53 1,-0.3 37,-0.2 2,-0.1 -2,-0.1 -0.212 109.8 -17.8 -58.9 108.7 62.8 31.7 16.8 44 45 A G T > S+ 0 0 33 35,-3.0 3,-1.9 1,-0.1 -1,-0.3 0.576 90.1 145.8 74.0 12.0 65.3 34.1 18.2 45 46 A L T < S+ 0 0 15 -3,-2.4 -2,-0.1 1,-0.3 36,-0.1 0.786 72.1 46.1 -60.3 -32.1 67.8 31.3 19.2 46 47 A F T > S+ 0 0 0 34,-2.2 3,-2.3 -4,-0.3 -1,-0.3 0.534 79.6 131.9 -93.1 -3.4 70.9 33.5 18.6 47 48 A E T < S+ 0 0 129 -3,-1.9 3,-0.1 1,-0.3 34,-0.1 -0.159 78.2 8.1 -47.0 117.5 69.6 36.6 20.4 48 49 A G T 3 S+ 0 0 54 1,-0.2 2,-0.4 2,-0.1 -1,-0.3 0.398 95.5 124.0 97.0 -9.3 72.3 37.9 22.8 49 50 A F < - 0 0 13 -3,-2.3 -1,-0.2 1,-0.1 -46,-0.2 -0.725 47.4-158.3 -91.1 140.5 75.2 35.7 21.7 50 51 A D S S+ 0 0 87 -48,-2.6 36,-0.6 -2,-0.4 2,-0.4 0.843 84.7 19.6 -80.4 -27.3 78.4 37.1 20.6 51 52 A L E -bc 3 86A 0 -49,-1.9 -47,-2.3 34,-0.1 2,-0.4 -0.995 65.5-165.3-140.5 138.3 79.5 34.0 18.7 52 53 A V E -bc 4 87A 0 34,-2.0 36,-1.6 -2,-0.4 2,-0.5 -0.985 2.7-168.1-125.3 128.8 77.3 31.1 17.5 53 54 A L E -bc 5 88A 0 -49,-3.0 -47,-2.8 -2,-0.4 2,-0.5 -0.942 7.0-161.5-113.9 124.5 78.9 27.8 16.4 54 55 A L E -bc 6 89A 0 34,-1.9 36,-2.3 -2,-0.5 2,-0.4 -0.906 7.3-170.6-110.4 128.6 76.5 25.4 14.5 55 56 A G E +bc 7 90A 0 -49,-3.1 -47,-1.6 -2,-0.5 2,-0.3 -0.957 11.7 162.8-123.5 132.3 77.6 21.7 14.4 56 57 A C E -b 8 0A 0 34,-1.6 48,-0.2 -2,-0.4 2,-0.2 -0.950 26.9-139.4-155.9 131.1 75.9 19.1 12.2 57 58 A S - 0 0 7 -49,-1.1 10,-1.9 -2,-0.3 2,-0.4 -0.463 26.4-123.6 -81.5 169.8 76.8 15.6 10.9 58 59 A T E +F 66 0B 24 34,-1.1 2,-0.2 8,-0.2 8,-0.2 -0.913 30.3 171.2-119.4 139.3 75.9 14.5 7.4 59 60 A W E +F 65 0B 105 6,-2.4 6,-2.7 -2,-0.4 2,-0.1 -0.706 29.7 75.7-134.2 178.5 73.8 11.4 6.2 60 61 A G - 0 0 36 -2,-0.2 39,-0.2 4,-0.2 38,-0.2 0.014 56.7-128.4 100.5 163.2 72.2 10.0 3.1 61 62 A D S S+ 0 0 99 36,-0.1 37,-0.3 37,-0.1 38,-0.2 0.738 99.6 13.9-105.4 -71.4 73.9 8.2 0.2 62 63 A D S S+ 0 0 114 36,-0.1 2,-0.4 2,-0.1 -2,-0.1 0.374 126.8 49.3 -91.6 7.4 72.6 10.1 -2.9 63 64 A C S S- 0 0 72 36,-0.0 2,-0.5 2,-0.0 36,-0.1 -0.999 89.7-116.0-133.9 141.2 71.2 13.1 -1.4 64 65 A I - 0 0 76 -2,-0.4 2,-0.4 38,-0.1 -4,-0.2 -0.675 39.5-169.8 -69.8 124.1 73.1 15.3 1.2 65 66 A E E -F 59 0B 78 -6,-2.7 -6,-2.4 -2,-0.5 2,-0.2 -0.935 15.2-137.0-117.1 126.8 70.8 14.9 4.4 66 67 A L E -F 58 0B 16 -2,-0.4 -8,-0.2 -8,-0.2 5,-0.1 -0.630 44.3 -79.9 -76.9 153.0 71.5 17.1 7.5 67 68 A Q >> - 0 0 2 -10,-1.9 4,-1.2 -2,-0.2 3,-1.1 -0.273 49.1-120.3 -44.8 133.9 71.4 15.3 10.9 68 69 A D T 34 S+ 0 0 113 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.804 107.6 54.7 -60.9 -28.6 67.7 15.1 11.7 69 70 A D T 34 S+ 0 0 62 1,-0.3 4,-0.5 2,-0.2 -1,-0.3 0.812 111.0 48.8 -77.7 -25.4 67.7 17.1 14.9 70 71 A F T <> S+ 0 0 0 -3,-1.1 4,-3.0 1,-0.2 3,-0.4 0.700 89.0 83.1 -83.0 -19.2 69.3 19.8 13.1 71 72 A I H X S+ 0 0 37 -4,-1.2 4,-2.6 1,-0.3 5,-0.2 0.920 90.9 48.4 -62.2 -37.0 66.9 19.9 10.1 72 73 A P H > S+ 0 0 82 0, 0.0 4,-1.0 0, 0.0 -1,-0.3 0.908 111.4 49.9 -72.4 -26.4 64.2 22.0 11.8 73 74 A L H 4 S+ 0 0 6 -4,-0.5 3,-0.4 -3,-0.4 -2,-0.2 0.934 113.4 47.3 -70.4 -43.9 66.8 24.6 13.0 74 75 A F H >< S+ 0 0 39 -4,-3.0 3,-1.8 1,-0.2 4,-0.2 0.943 108.0 54.8 -58.0 -42.7 68.2 24.7 9.5 75 76 A D H 3< S+ 0 0 92 -4,-2.6 -1,-0.2 1,-0.3 3,-0.2 0.727 117.3 37.9 -67.8 -15.9 64.8 25.0 7.9 76 77 A S T >< S+ 0 0 35 -4,-1.0 3,-2.0 -3,-0.4 -1,-0.3 0.027 74.3 123.4-124.0 27.7 64.1 28.0 10.0 77 78 A L G X + 0 0 0 -3,-1.8 3,-1.6 1,-0.3 5,-0.5 0.775 65.9 69.8 -59.4 -25.4 67.5 29.7 10.1 78 79 A E G 3 S+ 0 0 104 1,-0.2 -1,-0.3 -4,-0.2 3,-0.1 0.583 99.5 50.4 -64.0 -12.4 66.1 32.9 8.8 79 80 A E G < S+ 0 0 97 -3,-2.0 -35,-3.0 1,-0.1 -1,-0.2 0.284 89.9 83.8-105.8 9.8 64.3 33.3 12.2 80 81 A T S < S- 0 0 0 -3,-1.6 -34,-2.2 -37,-0.2 -33,-0.2 0.642 103.5-104.3 -93.1 -15.2 67.3 32.8 14.4 81 82 A G + 0 0 22 -4,-0.3 -3,-0.1 -35,-0.1 -2,-0.1 0.800 66.9 146.4 100.2 30.5 68.9 36.2 14.5 82 83 A A > + 0 0 5 -5,-0.5 3,-2.5 2,-0.1 35,-0.3 0.627 25.0 115.7 -80.0 -13.3 71.7 35.6 12.1 83 84 A Q T 3 S- 0 0 172 1,-0.3 33,-0.2 33,-0.1 32,-0.2 -0.421 99.5 -7.9 -56.9 124.2 72.0 39.0 10.4 84 85 A G T 3 S+ 0 0 61 31,-3.1 -1,-0.3 1,-0.2 2,-0.3 0.528 100.5 143.0 74.4 3.9 75.4 40.4 11.3 85 86 A R < - 0 0 41 -3,-2.5 32,-2.3 1,-0.0 2,-0.3 -0.649 54.5-124.2 -84.3 137.6 76.0 37.5 13.8 86 87 A K E +cd 51 117A 61 -36,-0.6 -34,-2.0 -2,-0.3 2,-0.3 -0.670 48.6 159.7 -77.5 127.0 79.6 36.1 14.0 87 88 A V E -cd 52 118A 0 30,-2.6 32,-2.9 -2,-0.3 33,-0.4 -0.944 26.7-175.7-145.3 161.6 79.3 32.4 13.3 88 89 A A E -c 53 0A 0 -36,-1.6 -34,-1.9 -2,-0.3 2,-0.3 -0.954 16.6-143.7-154.6 156.9 81.3 29.3 12.3 89 90 A C E +c 54 0A 0 31,-0.4 34,-1.5 -2,-0.3 2,-0.3 -0.863 15.7 176.4-125.4 160.9 80.2 25.8 11.5 90 91 A F E +ce 55 123A 0 -36,-2.3 -34,-1.6 -2,-0.3 2,-0.3 -0.912 6.0 173.1-155.2 168.0 81.7 22.4 12.1 91 92 A G E - e 0 124A 0 32,-1.6 34,-2.4 -2,-0.3 2,-0.3 -0.930 28.9-119.0-175.3 154.3 80.4 18.9 11.5 92 93 A C E + e 0 125A 6 -2,-0.3 -34,-1.1 32,-0.2 2,-0.2 -0.785 44.4 144.1-104.9 148.4 81.5 15.3 11.6 93 94 A G E - e 0 126A 15 32,-3.1 34,-2.1 -2,-0.3 2,-0.4 -0.818 40.7-108.8-160.5-161.7 81.4 13.1 8.4 94 95 A D > - 0 0 68 -2,-0.2 3,-1.9 32,-0.2 5,-0.1 -0.916 8.1-147.2-154.2 123.1 83.1 10.4 6.5 95 96 A S T 3 S+ 0 0 70 -2,-0.4 5,-0.1 1,-0.3 -1,-0.1 0.519 92.4 75.3 -75.3 -3.0 85.0 10.7 3.3 96 97 A S T 3 S+ 0 0 94 3,-0.1 -1,-0.3 -3,-0.0 2,-0.1 0.589 88.1 73.4 -83.2 0.2 83.9 7.2 2.2 97 98 A Y S < S- 0 0 145 -3,-1.9 3,-0.3 1,-0.1 -36,-0.1 -0.421 94.9-108.0-100.2 178.7 80.5 8.7 1.4 98 99 A E S S+ 0 0 132 -37,-0.3 2,-0.6 1,-0.3 -37,-0.1 0.840 104.2 43.2 -83.0 -30.7 79.7 10.9 -1.6 99 100 A Y S > S- 0 0 94 -39,-0.2 3,-1.7 -38,-0.2 -1,-0.3 -0.786 80.7-146.7-124.1 96.1 79.2 14.2 0.0 100 101 A F T 3 S- 0 0 72 -2,-0.6 -5,-0.1 1,-0.3 -7,-0.1 -0.299 76.8 -26.6 -65.7 118.4 81.8 14.8 2.6 101 102 A C T >> S+ 0 0 1 -2,-0.2 3,-1.7 1,-0.1 4,-1.1 0.829 82.5 163.4 46.7 37.9 80.4 16.9 5.5 102 103 A G H <> + 0 0 4 -3,-1.7 4,-2.4 1,-0.3 5,-0.2 0.845 65.9 67.0 -58.0 -27.1 77.9 18.3 3.0 103 104 A A H 3> S+ 0 0 0 -38,-0.2 4,-2.6 -4,-0.2 -1,-0.3 0.890 95.0 58.5 -60.2 -35.1 75.8 19.6 6.0 104 105 A V H <> S+ 0 0 0 -3,-1.7 4,-2.4 1,-0.2 5,-0.2 0.946 109.7 42.3 -60.1 -43.9 78.7 22.1 6.9 105 106 A D H X S+ 0 0 82 -4,-1.1 4,-2.6 1,-0.2 5,-0.3 0.909 112.6 53.8 -68.9 -39.7 78.5 23.7 3.5 106 107 A A H X S+ 0 0 27 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.930 112.3 41.7 -59.2 -52.1 74.8 23.7 3.5 107 108 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.855 114.6 53.5 -62.2 -43.5 74.5 25.5 6.8 108 109 A E H X S+ 0 0 25 -4,-2.4 4,-2.9 -5,-0.3 -2,-0.2 0.958 109.0 48.3 -55.8 -42.5 77.4 27.9 5.9 109 110 A E H X S+ 0 0 130 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.908 112.4 49.0 -69.8 -35.1 75.7 29.0 2.6 110 111 A K H X S+ 0 0 41 -4,-1.9 4,-1.3 -5,-0.3 -1,-0.2 0.900 110.0 49.6 -68.8 -35.9 72.5 29.5 4.4 111 112 A L H <>S+ 0 0 0 -4,-2.3 5,-2.6 2,-0.2 -2,-0.2 0.884 113.5 48.4 -70.3 -35.5 74.1 31.7 7.2 112 113 A K H ><5S+ 0 0 125 -4,-2.9 3,-2.4 1,-0.2 -2,-0.2 0.965 108.3 51.4 -66.1 -43.9 75.8 33.7 4.4 113 114 A N H 3<5S+ 0 0 128 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.761 112.5 51.9 -62.4 -29.9 72.5 34.2 2.4 114 115 A L T 3<5S- 0 0 47 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.466 123.2-100.3 -93.2 6.8 71.1 35.4 5.8 115 116 A G T < 5 + 0 0 39 -3,-2.4 -31,-3.1 1,-0.3 -3,-0.2 0.454 67.7 149.6 90.6 10.8 73.8 38.0 6.7 116 117 A A < - 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