==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 11-DEC-03 1RU3 . COMPND 2 MOLECULE: ACETYL-COA SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CARBOXYDOTHERMUS HYDROGENOFORMANS; . AUTHOR V.SVETLITCHNYI,H.DOBBEK,W.MEYER-KLAUCKE,T.MEINS,B.THIELE,P.R . 728 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31468.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 510 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 50 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 111 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 205 28.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.5 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 5 1 1 1 5 2 2 3 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 2 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 0 PARALLEL BRIDGES PER LADDER . 4 1 2 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 2 1 1 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 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 5 A I 0 0 149 0, 0.0 2,-1.1 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 93.6 -10.6 35.6 77.5 2 6 A N > - 0 0 95 1,-0.2 3,-1.7 2,-0.0 4,-0.2 -0.778 360.0-178.2-100.1 91.4 -12.0 38.7 75.7 3 7 A F G > S+ 0 0 5 -2,-1.1 3,-2.2 1,-0.3 -1,-0.2 0.895 73.9 72.5 -56.0 -33.7 -10.0 41.5 77.1 4 8 A D G > + 0 0 46 1,-0.3 3,-3.5 2,-0.2 -1,-0.3 0.624 68.6 88.2 -60.9 -14.6 -12.0 43.9 75.0 5 9 A Q G X S+ 0 0 120 -3,-1.7 3,-2.1 1,-0.3 -1,-0.3 0.805 75.3 70.4 -54.0 -28.6 -15.0 43.5 77.1 6 10 A I G < S+ 0 0 59 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.686 95.3 56.0 -65.2 -11.3 -13.6 46.3 79.2 7 11 A F G X S+ 0 0 13 -3,-3.5 3,-1.1 -4,-0.1 4,-0.3 0.262 81.6 117.7 -99.8 9.8 -14.4 48.6 76.2 8 12 A E T < S+ 0 0 166 -3,-2.1 -3,-0.0 1,-0.2 0, 0.0 -0.557 78.5 14.4 -82.8 144.2 -18.1 47.7 76.1 9 13 A G T 3 S+ 0 0 83 -2,-0.2 -1,-0.2 2,-0.2 3,-0.2 0.723 90.6 127.7 69.1 20.3 -20.6 50.4 76.7 10 14 A A S < S+ 0 0 16 -3,-1.1 2,-0.4 1,-0.3 278,-0.4 0.959 77.0 7.6 -72.5 -52.5 -17.8 52.9 76.2 11 15 A I S S- 0 0 27 -4,-0.3 -1,-0.3 276,-0.1 -2,-0.2 -0.995 89.3-105.2-137.0 129.4 -19.5 55.0 73.5 12 16 A E - 0 0 98 -2,-0.4 2,-3.4 -3,-0.2 4,-0.2 -0.000 44.4 -95.4 -46.8 152.7 -23.1 54.7 72.4 13 17 A P S S+ 0 0 143 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 -0.101 123.3 31.6 -68.3 46.0 -23.7 53.0 69.0 14 18 A G S S+ 0 0 54 -2,-3.4 2,-0.7 0, 0.0 -2,-0.0 0.261 97.2 73.8-162.5 -50.2 -23.7 56.5 67.6 15 19 A K + 0 0 33 2,-0.1 -3,-0.1 3,-0.0 0, 0.0 0.081 58.4 154.4 -70.4 27.0 -21.5 59.0 69.4 16 20 A E - 0 0 87 -2,-0.7 2,-2.2 -4,-0.2 3,-0.1 -0.413 51.7-124.9 -58.9 116.0 -18.4 57.4 67.9 17 21 A P > - 0 0 0 0, 0.0 4,-2.1 0, 0.0 5,-0.2 -0.408 32.0-178.1 -66.9 81.1 -15.9 60.3 68.0 18 22 A K T 4 S+ 0 0 116 -2,-2.2 4,-0.5 1,-0.2 267,-0.1 0.618 76.2 62.8 -57.4 -10.1 -15.1 60.2 64.3 19 23 A R T >> S+ 0 0 137 265,-1.6 3,-3.1 2,-0.2 4,-2.0 0.975 104.9 39.8 -75.3 -72.5 -12.6 63.1 65.0 20 24 A L H 3> S+ 0 0 4 264,-1.3 4,-2.2 1,-0.3 5,-0.3 0.855 113.4 58.7 -43.1 -41.2 -10.2 61.3 67.4 21 25 A F H 3X S+ 0 0 4 -4,-2.1 4,-1.3 263,-0.3 -1,-0.3 0.768 105.9 47.8 -65.9 -22.2 -10.5 58.3 65.2 22 26 A K H <> S+ 0 0 125 -3,-3.1 4,-2.4 -4,-0.5 5,-0.3 0.859 111.4 48.4 -85.2 -38.8 -9.3 60.2 62.2 23 27 A E H X S+ 0 0 18 -4,-2.0 4,-3.4 2,-0.2 5,-0.4 0.999 113.1 47.6 -60.4 -62.4 -6.3 61.7 64.0 24 28 A V H X S+ 0 0 1 -4,-2.2 4,-2.2 1,-0.2 5,-0.3 0.888 112.8 50.8 -39.7 -52.5 -5.3 58.3 65.4 25 29 A Y H X S+ 0 0 80 -4,-1.3 4,-2.5 -5,-0.3 -1,-0.2 0.947 113.7 42.4 -56.4 -51.5 -5.6 56.7 61.9 26 30 A E H X S+ 0 0 110 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.953 115.9 48.9 -61.2 -51.6 -3.5 59.3 60.2 27 31 A G H X S+ 0 0 0 -4,-3.4 4,-2.2 -5,-0.3 -1,-0.2 0.769 111.0 50.8 -60.9 -25.7 -0.9 59.4 62.9 28 32 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 -5,-0.4 -1,-0.2 0.883 109.6 49.4 -81.5 -37.2 -0.8 55.6 62.9 29 33 A I H X S+ 0 0 41 -4,-2.5 4,-1.6 -5,-0.3 -2,-0.2 0.877 113.0 51.0 -66.9 -28.6 -0.3 55.5 59.1 30 34 A T H X S+ 0 0 27 -4,-2.1 4,-2.6 -5,-0.2 -2,-0.2 0.966 107.3 48.4 -73.7 -53.0 2.4 58.1 59.7 31 35 A A H X S+ 0 0 6 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.911 114.3 49.2 -52.7 -42.0 4.4 56.3 62.5 32 36 A T H X S+ 0 0 0 -4,-1.9 4,-3.9 2,-0.2 -1,-0.2 0.879 108.4 50.7 -65.7 -43.1 4.4 53.1 60.3 33 37 A S H X S+ 0 0 40 -4,-1.6 4,-2.9 2,-0.2 5,-0.4 0.937 110.5 51.8 -65.3 -40.0 5.6 54.9 57.2 34 38 A Y H X S+ 0 0 105 -4,-2.6 4,-3.6 1,-0.2 5,-0.3 0.959 111.7 45.1 -59.7 -51.5 8.4 56.4 59.2 35 39 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.3 0.952 112.3 53.1 -59.4 -46.9 9.4 53.0 60.5 36 40 A E H X S+ 0 0 60 -4,-3.9 4,-2.5 1,-0.2 -1,-0.2 0.940 114.6 39.4 -54.3 -47.7 9.1 51.5 57.1 37 41 A I H X S+ 0 0 113 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.920 115.8 50.5 -72.3 -41.9 11.4 54.1 55.4 38 42 A L H X S+ 0 0 82 -4,-3.6 4,-1.3 -5,-0.4 -1,-0.2 0.863 112.5 48.2 -67.5 -24.2 13.8 54.2 58.2 39 43 A L H X S+ 0 0 7 -4,-2.5 4,-2.6 -5,-0.3 -2,-0.2 0.906 105.8 57.5 -76.8 -42.3 14.0 50.3 58.2 40 44 A S H X S+ 0 0 69 -4,-2.5 4,-1.6 -5,-0.3 -1,-0.2 0.875 109.8 46.1 -53.7 -36.4 14.5 50.2 54.5 41 45 A R H X S+ 0 0 169 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.845 106.2 55.2 -78.3 -34.5 17.5 52.5 55.0 42 46 A A H X S+ 0 0 8 -4,-1.3 4,-3.0 1,-0.2 5,-0.4 0.919 111.1 48.8 -64.0 -37.7 19.0 50.6 57.9 43 47 A I H X S+ 0 0 40 -4,-2.6 4,-1.6 2,-0.2 -2,-0.2 0.844 109.3 49.1 -70.9 -36.7 18.9 47.5 55.5 44 48 A E H < S+ 0 0 158 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.906 120.9 39.6 -66.4 -40.4 20.5 49.3 52.5 45 49 A K H < S+ 0 0 127 -4,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 0.828 131.3 20.2 -78.8 -38.0 23.3 50.5 54.9 46 50 A Y H < S- 0 0 66 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.632 105.3-107.8-109.7 -14.9 23.9 47.5 57.2 47 51 A G >< - 0 0 24 -4,-1.6 3,-1.3 -5,-0.4 28,-0.2 0.023 33.0 -88.7 98.6 146.5 22.5 44.5 55.4 48 52 A P T 3 S+ 0 0 63 0, 0.0 28,-2.7 0, 0.0 29,-0.3 0.741 123.3 51.1 -67.1 -19.8 19.3 42.5 56.2 49 53 A D T 3 S+ 0 0 112 26,-0.2 -2,-0.1 -3,-0.1 3,-0.1 0.203 80.2 126.7 -99.7 16.6 21.0 40.1 58.7 50 54 A H < - 0 0 69 -3,-1.3 25,-2.4 1,-0.1 26,-0.2 -0.513 67.3-106.4 -75.3 139.0 22.6 42.9 60.6 51 55 A P B +A 74 0A 82 0, 0.0 2,-0.3 0, 0.0 23,-0.3 -0.260 40.0 178.8 -64.7 151.3 21.8 42.7 64.3 52 56 A V + 0 0 15 21,-1.9 2,-0.3 -3,-0.1 63,-0.1 -0.987 20.0 94.2-152.1 148.1 19.4 45.1 66.0 53 57 A G - 0 0 26 61,-0.5 8,-0.1 -2,-0.3 20,-0.1 -0.959 60.2 -60.9 159.5-174.2 18.0 45.6 69.4 54 58 A Y - 0 0 20 6,-0.3 3,-0.5 -2,-0.3 2,-0.2 -0.601 48.1-108.1-100.0 156.5 18.2 47.4 72.7 55 59 A P S S+ 0 0 45 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.565 91.3 10.8 -88.5 153.8 21.0 47.3 75.2 56 60 A D S S+ 0 0 106 -2,-0.2 81,-3.1 1,-0.2 2,-0.3 0.887 95.8 114.5 57.3 45.0 20.8 45.4 78.5 57 61 A T - 0 0 33 -3,-0.5 3,-0.4 79,-0.2 -1,-0.2 -0.998 52.8-159.0-144.5 144.9 17.6 43.4 77.9 58 62 A A S S+ 0 0 65 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.520 84.1 77.9 -95.3 -0.3 16.7 39.8 77.6 59 63 A Y S S- 0 0 43 1,-0.3 6,-0.3 12,-0.0 -1,-0.2 0.051 80.5-142.9-104.1 30.8 13.5 40.6 75.8 60 64 A F S S- 0 0 61 -3,-0.4 -6,-0.3 1,-0.2 -1,-0.3 -0.279 84.2 -12.9 48.9-130.8 14.4 41.5 72.2 61 65 A L S >> S- 0 0 0 9,-0.2 4,-2.8 1,-0.2 3,-1.0 -0.857 83.0-154.3 -96.6 102.2 11.9 44.4 71.4 62 66 A P H 3> S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.745 83.2 54.6 -44.5 -46.5 9.6 44.0 74.4 63 67 A V H 3> S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.870 117.1 39.0 -60.8 -41.7 6.4 45.4 73.1 64 68 A I H <>>S+ 0 0 0 -3,-1.0 4,-2.0 2,-0.2 5,-1.5 0.902 111.2 57.5 -75.5 -42.7 6.5 43.1 70.2 65 69 A R H <5S+ 0 0 53 -4,-2.8 169,-0.7 -6,-0.3 4,-0.4 0.931 115.3 40.4 -53.3 -44.1 7.9 40.1 72.2 66 70 A A H <5S+ 0 0 0 -4,-2.7 168,-1.5 167,-0.2 -2,-0.2 0.993 117.5 39.9 -68.9 -63.5 4.8 40.4 74.4 67 71 A F H <5S+ 0 0 3 -4,-2.0 169,-0.3 -5,-0.2 -3,-0.2 0.833 140.6 2.1 -67.4 -29.7 1.9 41.1 72.2 68 72 A S T <5S- 0 0 44 -4,-2.0 -1,-0.2 -5,-0.2 -3,-0.2 0.444 92.6-125.3-134.1 -2.4 2.7 38.9 69.3 69 73 A G < + 0 0 13 -5,-1.5 -4,-0.2 -4,-0.4 -5,-0.1 0.181 50.5 147.3 88.2 -19.6 5.9 37.0 70.3 70 74 A E - 0 0 52 -6,-0.3 2,-0.7 1,-0.1 -9,-0.2 -0.138 43.3-140.2 -51.2 148.4 8.5 37.6 67.6 71 75 A E - 0 0 73 -11,-0.1 2,-0.2 162,-0.1 -11,-0.1 -0.764 20.0-153.8-112.6 81.8 12.1 37.7 69.0 72 76 A V + 0 0 2 -2,-0.7 3,-0.1 1,-0.2 -11,-0.1 -0.437 36.3 147.0 -60.1 125.4 13.5 40.6 66.8 73 77 A R + 0 0 139 1,-0.4 -21,-1.9 -2,-0.2 2,-0.3 0.429 61.8 29.1-132.9 -26.9 17.3 40.1 66.6 74 78 A T B > S-A 51 0A 21 -23,-0.3 3,-2.4 1,-0.1 4,-0.4 -0.986 83.9-103.7-140.7 157.2 18.1 41.3 63.1 75 79 A L G >> S+ 0 0 0 -25,-2.4 3,-1.7 -2,-0.3 4,-0.7 0.795 114.4 62.2 -46.4 -44.8 16.8 43.9 60.6 76 80 A K G >4 S+ 0 0 104 -28,-2.7 3,-0.6 1,-0.3 -1,-0.3 0.798 93.7 67.9 -59.8 -23.3 15.1 41.4 58.3 77 81 A D G <> S+ 0 0 34 -3,-2.4 4,-0.7 -29,-0.3 -1,-0.3 0.826 93.4 56.7 -67.8 -25.2 12.9 40.4 61.3 78 82 A M H <> S+ 0 0 0 -3,-1.7 4,-2.6 -4,-0.4 5,-0.2 0.769 89.4 76.3 -76.7 -25.7 11.1 43.8 61.3 79 83 A V H S+ 0 0 75 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.844 114.7 57.0 -65.7 -26.2 7.0 41.0 58.0 81 85 A I H X S+ 0 0 2 -4,-0.7 4,-2.8 2,-0.2 5,-0.2 0.977 107.1 45.5 -69.0 -47.3 6.0 42.7 61.3 82 86 A L H X S+ 0 0 4 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.921 111.4 55.3 -60.0 -38.8 5.6 46.2 59.7 83 87 A N H X S+ 0 0 105 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.939 110.6 44.8 -55.4 -47.9 3.7 44.6 56.8 84 88 A R H X S+ 0 0 98 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.906 112.3 49.5 -66.6 -44.0 1.3 43.1 59.3 85 89 A M H >< S+ 0 0 6 -4,-2.8 3,-1.3 2,-0.2 4,-0.3 0.928 110.0 52.6 -61.5 -39.6 0.9 46.2 61.4 86 90 A R H >< S+ 0 0 86 -4,-2.8 3,-2.2 1,-0.3 -2,-0.2 0.971 106.4 53.3 -58.4 -51.2 0.2 48.2 58.2 87 91 A A H 3< S+ 0 0 73 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.633 104.8 57.7 -62.1 -10.1 -2.5 45.7 57.2 88 92 A Q T << S+ 0 0 34 -3,-1.3 2,-0.8 -4,-0.6 -1,-0.3 0.397 79.0 93.3-102.7 6.5 -4.1 46.2 60.5 89 93 A I < - 0 0 13 -3,-2.2 2,-0.3 -4,-0.3 9,-0.1 -0.867 64.8-171.6 -95.8 113.6 -4.6 50.0 60.3 90 94 A K - 0 0 107 -2,-0.8 4,-0.1 7,-0.3 11,-0.1 -0.845 31.1-137.0-116.4 152.7 -8.1 50.2 59.0 91 95 A S S S+ 0 0 86 -2,-0.3 2,-0.2 2,-0.1 -1,-0.1 0.760 73.6 101.0 -75.7 -30.2 -10.3 53.1 57.7 92 96 A E S S- 0 0 145 1,-0.1 2,-2.2 5,-0.0 5,-0.2 -0.427 80.0-128.2 -58.7 122.1 -13.6 52.2 59.3 93 97 A L + 0 0 30 -2,-0.2 2,-0.2 4,-0.1 -1,-0.1 -0.339 53.8 144.6 -75.5 64.0 -13.6 54.6 62.2 94 98 A T > - 0 0 40 -2,-2.2 4,-2.8 -4,-0.1 5,-0.1 -0.684 62.9-119.6-100.7 156.0 -14.4 52.1 65.1 95 99 A F H > S+ 0 0 18 -2,-0.2 4,-2.4 1,-0.2 -1,-0.1 0.806 119.2 54.0 -57.3 -28.7 -13.0 52.2 68.7 96 100 A E H > S+ 0 0 99 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.950 107.7 44.5 -69.6 -55.6 -11.6 48.9 67.7 97 101 A N H > S+ 0 0 20 2,-0.2 4,-1.3 1,-0.2 -7,-0.3 0.856 113.1 54.4 -60.5 -34.9 -9.7 50.0 64.5 98 102 A A H >X S+ 0 0 6 -4,-2.8 4,-2.4 2,-0.2 3,-2.3 0.999 109.7 44.5 -58.4 -66.9 -8.6 52.9 66.5 99 103 A R H 3X S+ 0 0 22 -4,-2.4 4,-2.0 1,-0.3 -2,-0.2 0.838 111.9 53.6 -43.5 -44.2 -7.1 50.6 69.3 100 104 A L H 3X S+ 0 0 28 -4,-2.8 4,-1.9 2,-0.2 -1,-0.3 0.776 110.1 48.3 -61.3 -31.3 -5.6 48.3 66.7 101 105 A A H < S+ 0 0 0 -4,-2.5 3,-1.1 1,-0.2 -61,-0.5 0.921 109.8 54.3 -64.0 -39.0 15.5 50.0 68.1 115 119 A L H >< S+ 0 0 16 -4,-3.0 3,-1.0 1,-0.3 -1,-0.2 0.848 105.8 55.1 -59.7 -31.9 16.7 51.2 64.7 116 120 A R H >< S+ 0 0 69 -4,-1.9 3,-1.0 -5,-0.2 -1,-0.3 0.689 96.2 62.7 -74.6 -21.9 18.0 54.2 66.5 117 121 A Y G X< S+ 0 0 17 -3,-1.1 3,-1.9 -4,-1.0 -1,-0.2 0.520 77.0 90.7 -84.8 0.8 20.1 52.1 68.8 118 122 A L G < S+ 0 0 33 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.1 0.660 89.9 47.3 -63.9 -19.8 22.0 50.8 65.9 119 123 A K G < S+ 0 0 142 -3,-1.0 2,-0.3 -4,-0.1 -1,-0.3 0.123 93.9 108.6-108.8 18.1 24.4 53.8 66.5 120 124 A H < + 0 0 46 -3,-1.9 -3,-0.0 5,-0.1 3,-0.0 -0.736 32.4 156.7-102.1 147.1 24.6 53.1 70.1 121 125 A T - 0 0 44 -2,-0.3 3,-0.4 3,-0.2 -2,-0.0 -0.920 51.2-114.3-153.9 155.9 27.6 51.8 72.0 122 126 A P S S+ 0 0 121 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 0.772 122.1 47.7 -68.8 -22.5 28.4 52.3 75.7 123 127 A E S S+ 0 0 146 1,-0.2 -3,-0.0 -3,-0.0 0, 0.0 0.618 126.2 28.6 -88.9 -18.0 31.4 54.3 74.7 124 128 A N S S- 0 0 100 -3,-0.4 -3,-0.2 4,-0.0 -1,-0.2 -0.409 85.8-175.8-142.8 61.0 29.3 56.4 72.2 125 129 A P - 0 0 55 0, 0.0 3,-0.3 0, 0.0 -5,-0.1 -0.222 17.9-147.3 -59.9 144.8 25.7 56.4 73.7 126 130 A I S S+ 0 0 52 1,-0.3 2,-0.8 -9,-0.1 7,-0.1 0.926 88.2 29.8 -85.5 -51.3 22.9 58.0 71.8 127 131 A V S S- 0 0 34 5,-0.1 -1,-0.3 7,-0.1 7,-0.0 -0.811 83.3-179.2-114.7 88.4 20.5 59.4 74.3 128 132 A V > - 0 0 82 -2,-0.8 3,-0.6 -3,-0.3 4,-0.1 -0.487 31.7 -27.6 -81.8 156.5 22.9 60.2 77.2 129 133 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.196 112.7 44.2 -39.5 160.8 21.7 61.8 80.5 130 134 A P T 3 S+ 0 0 63 0, 0.0 -3,-0.0 0, 0.0 69,-0.0 -0.939 118.4 61.1 -60.8 -30.2 19.7 63.5 81.9 131 135 A W < - 0 0 73 -3,-0.6 77,-0.2 1,-0.1 78,-0.1 0.001 66.5-154.3 -56.1 160.4 17.4 61.3 79.6 132 136 A T - 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0 0 31 -2,-0.3 4,-0.4 1,-0.1 -2,-0.0 -0.840 42.4-110.6-128.3 166.8 -7.7 25.5 116.2 496 500 A D S > S+ 0 0 1 -2,-0.3 3,-1.0 1,-0.2 -1,-0.1 0.918 119.6 48.3 -59.5 -49.8 -8.4 24.3 112.7 497 501 A E T 3 S+ 0 0 122 1,-0.2 -1,-0.2 3,-0.1 -3,-0.0 0.875 102.0 64.9 -59.4 -39.3 -11.5 22.4 113.9 498 502 A A T 3 S+ 0 0 72 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 0.574 102.4 50.0 -63.5 -11.8 -12.9 25.5 115.8 499 503 A V < - 0 0 22 -3,-1.0 3,-0.1 -4,-0.4 21,-0.0 -0.816 60.1-160.6-124.1 163.6 -13.3 27.6 112.7 500 504 A D S S+ 0 0 110 -2,-0.3 52,-2.3 1,-0.1 2,-0.4 0.237 74.6 64.4-131.7 15.5 -15.0 26.8 109.4 501 505 A T E -N 551 0F 31 50,-0.3 2,-0.3 48,-0.0 -1,-0.1 -1.000 58.2-171.1-137.9 129.9 -13.4 29.4 107.3 502 506 A Y E -N 550 0F 3 48,-3.7 48,-3.2 -2,-0.4 2,-0.4 -0.740 22.5-121.8-112.2 175.0 -9.8 29.7 106.3 503 507 A Y E -NO 549 519F 17 16,-2.2 16,-3.6 -2,-0.3 2,-0.1 -0.955 12.8-143.8-121.9 134.1 -8.3 32.6 104.5 504 508 A S E - O 0 518F 0 44,-2.9 2,-0.3 -2,-0.4 14,-0.2 -0.342 9.3-152.7 -83.6 169.3 -6.4 32.7 101.2 505 509 A C E + O 0 517F 12 12,-1.6 12,-2.0 42,-0.2 42,-0.2 -0.929 21.1 169.4-145.6 121.8 -3.4 35.0 100.5 506 510 A L > + 0 0 27 40,-2.2 3,-2.6 -2,-0.3 4,-0.3 0.317 45.4 113.6-112.5 3.5 -2.6 36.2 97.0 507 511 A L G > S+ 0 0 95 39,-0.4 3,-0.9 1,-0.3 -1,-0.1 0.833 76.3 49.6 -47.1 -41.3 -0.0 38.8 98.0 508 512 A C G >> S+ 0 0 34 1,-0.2 4,-3.0 2,-0.2 3,-1.9 0.443 77.8 94.9 -84.6 3.7 2.9 36.9 96.4 509 513 A Q G <4 S+ 0 0 31 -3,-2.6 -1,-0.2 1,-0.3 -2,-0.1 0.646 70.4 79.7 -64.7 -7.9 1.2 36.4 93.1 510 514 A S G <4 S+ 0 0 6 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.2 0.879 116.5 9.9 -64.5 -38.0 3.1 39.6 92.3 511 515 A F T <4 S+ 0 0 84 -3,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.596 139.5 41.7-116.7 -11.3 6.2 37.4 91.9 512 516 A A >< - 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0 0 36 -3,-1.3 3,-0.7 -4,-0.4 -3,-0.2 0.280 60.2-132.8 119.4 -10.2 3.5 11.4 111.2 662 666 A G G > < - 0 0 8 -5,-2.0 3,-2.2 1,-0.2 4,-0.3 -0.189 68.3 -9.8 65.2-151.2 4.1 15.0 112.4 663 667 A L G > S+ 0 0 2 1,-0.3 3,-2.5 -10,-0.2 -1,-0.2 0.811 125.7 68.3 -50.5 -38.5 7.0 16.1 114.5 664 668 A A G < S+ 0 0 8 -3,-0.7 57,-0.5 1,-0.3 -1,-0.3 0.662 91.9 64.7 -59.6 -16.8 8.2 12.5 115.1 665 669 A R G < S+ 0 0 11 -3,-2.2 -55,-2.4 -4,-0.1 2,-0.7 0.652 77.2 101.6 -82.3 -14.4 9.0 12.4 111.5 666 670 A V E < +t 610 0I 0 -3,-2.5 -55,-0.2 -4,-0.3 55,-0.1 -0.614 35.7 164.1 -88.7 119.0 11.8 15.0 111.7 667 671 A V E + 0 0 0 -57,-2.3 32,-1.9 -2,-0.7 2,-0.3 0.476 60.6 24.8-103.2 -11.6 15.2 13.6 111.7 668 672 A W E +tu 611 699I 0 -58,-1.1 -56,-1.8 30,-0.2 32,-0.2 -0.964 53.6 151.1-159.9 141.1 17.5 16.5 110.9 669 673 A M - 0 0 1 30,-1.6 32,-0.2 -2,-0.3 -56,-0.2 -0.936 54.1 -79.7-163.3 150.6 17.5 20.3 111.3 670 674 A P > - 0 0 0 0, 0.0 4,-2.9 0, 0.0 5,-0.3 -0.287 41.1-120.6 -58.1 145.3 20.3 22.9 111.7 671 675 A K H > S+ 0 0 91 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.901 110.6 52.3 -53.5 -43.5 21.5 23.2 115.3 672 676 A D H > S+ 0 0 121 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.925 110.7 45.9 -62.2 -42.5 20.6 26.8 115.5 673 677 A L H > S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.918 110.5 53.5 -64.7 -44.6 17.0 26.3 114.4 674 678 A K H < S+ 0 0 18 -4,-2.9 3,-0.4 1,-0.2 -1,-0.2 0.936 113.4 44.1 -56.7 -41.7 16.5 23.4 116.6 675 679 A E H >< S+ 0 0 89 -4,-2.4 3,-1.5 -5,-0.3 4,-0.3 0.887 107.5 57.8 -69.2 -40.3 17.7 25.6 119.6 676 680 A Q H 3< S+ 0 0 110 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.780 116.8 35.8 -60.7 -26.9 15.6 28.5 118.5 677 681 A L T 3X S+ 0 0 19 -4,-1.6 4,-2.7 -3,-0.4 5,-0.3 0.163 81.6 122.5-112.1 15.5 12.5 26.2 118.7 678 682 A R H <> S+ 0 0 69 -3,-1.5 4,-2.5 1,-0.2 5,-0.2 0.918 74.9 44.9 -41.0 -58.5 13.7 24.2 121.8 679 683 A S H > S+ 0 0 88 -4,-0.3 4,-2.2 1,-0.2 5,-0.2 0.924 114.5 44.5 -62.6 -44.6 10.7 25.0 123.9 680 684 A I H > S+ 0 0 65 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.914 115.2 49.4 -71.4 -28.6 8.0 24.5 121.4 681 685 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.877 110.7 51.0 -72.4 -33.4 9.5 21.3 120.2 682 686 A E H X S+ 0 0 70 -4,-2.5 4,-1.4 -5,-0.3 -2,-0.2 0.937 113.4 43.6 -68.8 -42.8 9.9 20.0 123.8 683 687 A E H X S+ 0 0 103 -4,-2.2 4,-2.5 -5,-0.2 5,-0.2 0.932 116.9 46.5 -66.5 -47.6 6.3 20.7 124.6 684 688 A R H X S+ 0 0 17 -4,-2.5 4,-2.2 -5,-0.2 6,-0.2 0.910 111.3 51.3 -60.5 -46.0 5.0 19.3 121.4 685 689 A A H <>S+ 0 0 0 -4,-2.5 5,-2.8 -5,-0.2 6,-1.3 0.814 110.5 51.7 -61.3 -30.6 7.2 16.2 121.7 686 690 A E H ><5S+ 0 0 125 -4,-1.4 3,-1.2 4,-0.2 -2,-0.2 0.945 111.4 43.7 -71.6 -51.5 5.8 15.8 125.2 687 691 A E H 3<5S+ 0 0 91 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.807 111.5 56.2 -62.3 -32.8 2.2 15.9 124.1 688 692 A E T 3<5S- 0 0 90 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.561 114.2-117.2 -78.1 -10.6 2.9 13.7 121.2 689 693 A G T < 5S+ 0 0 64 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.728 83.0 119.7 81.6 22.0 4.3 11.0 123.5 690 694 A L S - 0 0 28 -6,-1.3 3,-2.8 -5,-0.2 4,-0.3 0.251 22.7 -79.3 99.6 142.7 9.3 12.2 125.3 692 696 A R T 3 S+ 0 0 205 1,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.828 128.3 45.5 -39.0 -45.1 10.8 15.1 127.0 693 697 A D T > S+ 0 0 92 1,-0.2 3,-1.5 2,-0.1 4,-0.5 0.161 70.3 115.1 -94.6 20.5 14.1 14.4 125.2 694 698 A F G X> S+ 0 0 0 -3,-2.8 3,-2.5 1,-0.3 4,-0.8 0.902 71.9 67.1 -50.9 -40.7 12.9 13.8 121.6 695 699 A I G >4 S+ 0 0 2 -3,-0.4 3,-0.6 -4,-0.3 -1,-0.3 0.800 93.1 58.1 -51.2 -33.7 14.9 17.0 120.6 696 700 A D G <4 S+ 0 0 78 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.679 99.4 57.7 -76.6 -12.2 18.1 15.2 121.4 697 701 A K G <4 S+ 0 0 49 -3,-2.5 2,-0.6 -4,-0.5 -1,-0.2 0.674 83.2 96.4 -87.5 -18.9 17.3 12.5 118.9 698 702 A I S << S- 0 0 1 -4,-0.8 -30,-0.2 -3,-0.6 -31,-0.1 -0.604 74.7-135.7 -73.9 115.4 17.0 14.9 116.0 699 703 A A B -u 668 0I 0 -32,-1.9 -30,-1.6 -2,-0.6 2,-0.2 -0.238 24.5-175.8 -66.8 164.4 20.3 15.0 114.2 700 704 A D >> - 0 0 9 -32,-0.2 4,-2.6 -30,-0.0 3,-1.6 -0.807 47.0 -76.2-145.8-177.3 21.9 18.3 113.0 701 705 A E T 34 S+ 0 0 58 1,-0.3 4,-0.1 -2,-0.2 -81,-0.1 0.658 126.1 61.5 -63.8 -18.5 25.0 19.4 111.1 702 706 A T T 34 S+ 0 0 94 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.693 109.5 43.4 -79.4 -19.6 27.3 18.7 114.0 703 707 A V T <4 S- 0 0 39 -3,-1.6 2,-0.3 1,-0.3 -2,-0.2 0.868 133.0 -65.5 -84.3 -45.5 26.1 15.1 113.7 704 708 A G < - 0 0 3 -4,-2.6 -1,-0.3 1,-0.1 -2,-0.1 -0.965 20.9-131.1 172.9 169.1 26.5 15.2 109.9 705 709 A T S S+ 0 0 42 -2,-0.3 -81,-0.4 -84,-0.1 2,-0.3 0.242 86.9 64.2-123.4 8.0 25.4 16.6 106.6 706 710 A T S > S- 0 0 56 1,-0.1 4,-1.5 -83,-0.1 5,-0.1 -0.904 84.8-117.6-126.7 159.0 25.0 13.3 104.6 707 711 A V H > S+ 0 0 29 -85,-0.5 4,-2.5 -2,-0.3 3,-0.2 0.921 114.3 54.2 -66.8 -39.6 22.5 10.4 105.2 708 712 A D H 4 S+ 0 0 139 1,-0.2 -1,-0.2 2,-0.2 -4,-0.0 0.858 110.1 47.6 -59.3 -38.2 25.3 7.9 105.9 709 713 A E H 4 S+ 0 0 97 1,-0.2 4,-0.5 2,-0.1 -1,-0.2 0.831 116.6 44.9 -73.5 -28.5 26.7 10.2 108.6 710 714 A V H X S+ 0 0 0 -4,-1.5 4,-1.7 -3,-0.2 -2,-0.2 0.786 96.5 68.8 -87.9 -28.2 23.3 10.7 110.1 711 715 A L H X S+ 0 0 46 -4,-2.5 4,-2.6 1,-0.2 3,-0.3 0.932 95.0 56.0 -58.3 -49.2 21.8 7.1 110.2 712 716 A P H > S+ 0 0 68 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.887 109.0 48.4 -48.0 -46.3 24.2 5.8 112.9 713 717 A F H > S+ 0 0 42 -4,-0.5 4,-2.3 1,-0.2 -2,-0.2 0.870 110.8 49.1 -65.1 -40.9 23.1 8.6 115.3 714 718 A L H <>S+ 0 0 0 -4,-1.7 5,-3.0 -3,-0.3 4,-0.3 0.886 113.5 47.5 -68.3 -38.8 19.4 8.1 114.7 715 719 A E H ><5S+ 0 0 112 -4,-2.6 3,-3.6 3,-0.2 -2,-0.2 0.997 112.3 48.8 -60.6 -66.6 19.9 4.3 115.3 716 720 A E H 3<5S+ 0 0 157 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.843 116.7 42.8 -40.7 -47.5 21.9 4.9 118.5 717 721 A K T 3<5S- 0 0 82 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.505 108.3-126.1 -80.3 -4.2 19.3 7.4 119.8 718 722 A G T < 5 - 0 0 46 -3,-3.6 -3,-0.2 -4,-0.3 -2,-0.1 0.944 29.9-157.4 59.5 45.7 16.5 5.2 118.7 719 723 A H > < - 0 0 2 -5,-3.0 3,-1.4 -22,-0.2 4,-0.3 -0.310 14.4-133.0 -54.8 130.0 14.8 8.0 116.7 720 724 A P G > S+ 0 0 31 0, 0.0 3,-2.6 0, 0.0 4,-0.4 0.849 98.2 70.5 -58.9 -32.0 11.2 7.1 116.3 721 725 A A G > S+ 0 0 0 -57,-0.5 3,-1.5 1,-0.3 -56,-0.1 0.825 87.1 68.5 -54.8 -27.5 11.0 7.8 112.6 722 726 A L G < S+ 0 0 62 -3,-1.4 -1,-0.3 1,-0.3 -3,-0.1 0.746 102.5 44.4 -67.0 -16.8 13.1 4.7 112.1 723 727 A S G < S+ 0 0 109 -3,-2.6 -1,-0.3 -4,-0.3 -2,-0.2 0.367 95.1 95.4-105.9 4.6 10.1 2.6 113.3 724 728 A M S < S- 0 0 49 -3,-1.5 3,-0.1 -4,-0.4 -63,-0.0 -0.412 87.9 -87.0 -90.5 167.8 7.3 4.3 111.3 725 729 A E - 0 0 151 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.1 -0.454 52.9-100.6 -68.8 148.6 6.0 3.1 108.0 726 730 A P - 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -117,-0.0 -0.391 22.3-150.4 -68.6 151.1 7.9 4.5 105.1 727 731 A L 0 0 43 1,-0.2 -2,-0.0 -3,-0.1 -124,-0.0 0.610 360.0 360.0 -92.5 -15.5 6.2 7.5 103.4 728 732 A L 0 0 158 -123,-0.1 -1,-0.2 -124,-0.1 -125,-0.0 -0.043 360.0 360.0 38.1 360.0 7.7 6.6 100.1