==== 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 OXO-ACID-LYASE 04-AUG-95 1CSS . COMPND 2 MOLECULE: CITRATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; . AUTHOR K.C.USHER,S.J.REMINGTON . 435 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19841.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 308 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 0.2 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 . 10 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 215 49.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 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 0 1 2 2 2 2 1 3 1 1 0 0 0 0 1 0 1 1 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 2 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 0 0 ANTIPARALLEL 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 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 3 A S 0 0 179 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -60.8 11.1 3.8 -35.7 2 4 A T + 0 0 40 101,-0.1 2,-0.2 4,-0.0 0, 0.0 -0.728 360.0 163.1 -88.4 140.5 11.6 2.4 -32.2 3 5 A N >> - 0 0 60 -2,-0.4 4,-1.5 1,-0.1 3,-1.0 -0.715 25.1-165.0-159.2 101.5 8.4 2.1 -30.2 4 6 A L H 3> S+ 0 0 0 1,-0.3 4,-2.9 -2,-0.2 5,-0.2 0.879 92.6 60.8 -57.3 -39.0 8.2 -0.0 -27.1 5 7 A K H 3> S+ 0 0 46 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.861 104.5 48.2 -59.0 -32.1 4.5 0.1 -27.2 6 8 A D H <> S+ 0 0 109 -3,-1.0 4,-1.0 2,-0.2 -1,-0.2 0.833 110.8 52.4 -75.2 -31.6 4.5 -1.6 -30.7 7 9 A V H >X S+ 0 0 43 -4,-1.5 4,-1.7 1,-0.2 3,-0.8 0.954 108.9 48.7 -67.7 -47.0 6.9 -4.2 -29.4 8 10 A L H 3X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.877 102.7 62.6 -61.6 -39.3 4.7 -5.0 -26.5 9 11 A A H 3< S+ 0 0 51 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.796 109.6 42.0 -56.9 -29.2 1.5 -5.3 -28.8 10 12 A S H X S+ 0 0 30 -4,-1.7 4,-2.1 1,-0.1 3,-0.9 0.919 100.3 66.2 -68.6 -49.2 4.6 -9.9 -27.4 12 14 A I H 3X S+ 0 0 8 -4,-2.6 4,-2.5 1,-0.3 5,-0.2 0.868 99.0 47.0 -41.7 -58.1 1.3 -9.8 -25.4 13 15 A P H 3> S+ 0 0 66 0, 0.0 4,-1.5 0, 0.0 -1,-0.3 0.803 111.6 51.9 -63.7 -28.5 -0.9 -12.2 -27.4 14 16 A K H < S+ 0 0 96 -4,-3.5 3,-1.9 -5,-0.2 -3,-0.2 0.265 76.7 114.7-118.9 15.5 -1.2 -27.8 -15.1 27 29 A G T 3< S+ 0 0 52 -4,-1.5 -1,-0.1 1,-0.3 -3,-0.1 0.795 87.4 44.2 -56.3 -27.1 -3.5 -25.5 -13.3 28 30 A N T 3 S+ 0 0 142 -5,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.486 84.6 115.6 -98.1 1.2 -4.4 -28.1 -10.8 29 31 A T < - 0 0 70 -3,-1.9 2,-0.4 1,-0.1 -3,-0.1 -0.491 67.9-123.9 -69.8 136.2 -0.9 -29.3 -10.2 30 32 A A + 0 0 87 -2,-0.2 3,-0.1 1,-0.1 -2,-0.1 -0.704 27.4 179.7 -87.3 131.0 0.3 -28.6 -6.7 31 33 A V - 0 0 106 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.419 64.4 -24.7-106.3 -2.9 3.5 -26.6 -6.3 32 34 A G - 0 0 53 14,-0.0 2,-0.3 2,-0.0 -1,-0.2 -0.987 58.6-104.5 175.2 179.1 3.6 -26.6 -2.5 33 35 A Q - 0 0 175 -2,-0.3 2,-0.5 -3,-0.1 14,-0.1 -0.880 22.0-130.5-126.5 160.8 1.9 -26.8 0.8 34 36 A I - 0 0 119 -2,-0.3 2,-0.3 12,-0.1 11,-0.0 -0.946 24.3-168.7-112.3 130.1 0.9 -24.3 3.5 35 37 A T >> - 0 0 76 -2,-0.5 4,-1.5 1,-0.1 3,-0.7 -0.746 36.6-109.0-115.7 166.6 1.7 -24.9 7.1 36 38 A V H 3> S+ 0 0 71 1,-0.3 4,-2.0 -2,-0.3 3,-0.3 0.912 119.6 54.1 -54.9 -44.9 0.6 -23.2 10.3 37 39 A D H 3> S+ 0 0 131 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.796 103.2 54.7 -64.2 -29.1 4.1 -21.8 10.7 38 40 A M H <4>S+ 0 0 29 -3,-0.7 5,-2.0 2,-0.2 6,-0.5 0.853 108.8 49.4 -72.0 -32.3 4.0 -20.3 7.3 39 41 A S H ><5S+ 0 0 74 -4,-1.5 3,-0.6 -3,-0.3 -2,-0.2 0.867 116.8 40.1 -69.7 -40.4 0.7 -18.4 8.1 40 42 A Y H 3<5S+ 0 0 126 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.796 110.8 64.0 -77.6 -29.6 2.1 -17.1 11.4 41 43 A G T ><5S- 0 0 33 -4,-1.6 3,-0.9 -5,-0.3 -1,-0.2 -0.029 119.4 -96.2 -86.7 24.6 5.5 -16.4 9.7 42 44 A G T < 5S- 0 0 53 -3,-0.6 -3,-0.2 1,-0.2 3,-0.1 0.850 77.6 -63.9 62.2 37.2 4.5 -13.8 7.1 43 45 A M T > -A 61 0A 59 4,-2.0 4,-2.5 -2,-0.5 263,-0.1 -0.866 19.0-135.4 -99.9 129.8 17.6 -17.4 -6.1 58 60 A P T 4 S+ 0 0 50 0, 0.0 264,-3.5 0, 0.0 265,-0.7 0.771 102.8 29.5 -57.6 -26.5 18.3 -17.7 -2.4 59 61 A D T 4 S+ 0 0 86 262,-0.2 262,-0.0 263,-0.2 -3,-0.0 0.809 128.5 36.1-100.6 -41.3 21.9 -18.6 -3.1 60 62 A E T 4 S- 0 0 134 1,-0.3 2,-0.1 265,-0.0 261,-0.0 0.608 97.4-137.6 -91.9 -15.0 22.8 -16.8 -6.3 61 63 A G E < -A 57 0A 0 -4,-2.5 -4,-2.0 264,-0.1 -1,-0.3 -0.446 48.4 -6.4 92.5-169.6 20.8 -13.7 -5.9 62 64 A I E -A 56 0A 3 -6,-0.2 7,-0.5 -2,-0.1 2,-0.4 -0.383 46.8-167.3 -75.7 143.0 18.7 -11.8 -8.4 63 65 A R E -AB 55 68A 85 -8,-1.9 -8,-2.1 5,-0.2 2,-0.8 -0.992 13.1-148.1-125.7 130.1 18.2 -12.4 -12.1 64 66 A F E > S-AB 54 67A 1 3,-3.1 3,-2.4 -2,-0.4 -10,-0.2 -0.886 83.4 -28.7-100.3 108.7 16.6 -9.9 -14.3 65 67 A R T 3 S- 0 0 65 -12,-1.2 -1,-0.2 -2,-0.8 -11,-0.1 0.879 132.4 -42.4 52.3 39.2 14.7 -11.7 -17.1 66 68 A G T 3 S+ 0 0 48 1,-0.2 2,-0.5 -3,-0.2 -1,-0.3 0.261 118.5 110.0 95.9 -19.9 17.3 -14.4 -16.7 67 69 A F E < -B 64 0A 55 -3,-2.4 -3,-3.1 4,-0.0 -1,-0.2 -0.788 56.0-141.8-102.0 136.4 20.4 -12.2 -16.4 68 70 A S E > -B 63 0A 19 -2,-0.5 4,-2.8 -5,-0.2 5,-0.2 -0.314 34.8 -98.7 -81.5 169.1 22.5 -11.7 -13.3 69 71 A I H > S+ 0 0 8 -7,-0.5 4,-2.9 1,-0.2 5,-0.3 0.930 123.1 51.2 -55.6 -48.2 24.0 -8.4 -12.4 70 72 A P H > S+ 0 0 81 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.908 111.5 50.9 -57.6 -39.0 27.5 -9.1 -13.7 71 73 A E H > S+ 0 0 71 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.886 110.9 47.2 -65.1 -43.1 25.8 -10.1 -17.0 72 74 A C H X S+ 0 0 3 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.927 108.6 55.3 -66.0 -38.4 23.8 -6.9 -17.1 73 75 A Q H < S+ 0 0 38 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.903 115.9 39.4 -58.3 -38.6 26.9 -4.9 -16.4 74 76 A K H < S+ 0 0 165 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.932 123.5 35.7 -79.1 -42.2 28.4 -6.5 -19.3 75 77 A L H < S+ 0 0 77 -4,-3.1 -3,-0.2 -5,-0.1 -2,-0.2 0.767 92.9 90.4 -83.7 -32.9 25.5 -6.6 -21.8 76 78 A L S < S- 0 0 0 -4,-2.8 25,-0.1 -5,-0.3 14,-0.0 -0.405 84.5-100.6 -72.3 144.1 23.6 -3.4 -21.2 77 79 A P - 0 0 19 0, 0.0 9,-2.2 0, 0.0 12,-0.2 -0.240 39.3-153.5 -59.7 148.1 24.4 -0.3 -23.1 78 80 A K B -C 85 0B 71 7,-0.2 2,-0.1 4,-0.1 3,-0.1 -0.638 24.6 -88.7-115.3 170.3 26.5 2.3 -21.3 79 81 A A > - 0 0 16 5,-0.6 3,-3.3 -2,-0.2 2,-0.5 -0.384 62.7 -76.6 -76.6 160.3 26.8 6.1 -21.6 80 82 A G T 3 S+ 0 0 92 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.425 125.6 3.0 -61.8 114.9 29.3 7.5 -24.0 81 83 A G T 3 S+ 0 0 92 -2,-0.5 -1,-0.3 1,-0.3 2,-0.1 0.457 111.3 128.9 86.5 2.4 32.6 7.0 -22.1 82 84 A G < - 0 0 21 -3,-3.3 -1,-0.3 1,-0.1 -4,-0.1 -0.283 47.3-166.6 -86.6 172.8 30.7 5.3 -19.3 83 85 A E + 0 0 126 -3,-0.1 -1,-0.1 -2,-0.1 -2,-0.0 0.569 66.9 80.5-126.1 -29.4 31.3 2.0 -17.6 84 86 A E S S- 0 0 11 1,-0.1 -5,-0.6 -10,-0.0 -2,-0.1 -0.638 86.0-104.7 -89.7 142.3 27.9 1.6 -15.6 85 87 A P B -C 78 0B 3 0, 0.0 -7,-0.2 0, 0.0 146,-0.2 -0.279 32.8-117.8 -63.2 145.4 24.8 0.3 -17.3 86 88 A L >> - 0 0 12 -9,-2.2 4,-1.3 1,-0.1 3,-0.8 -0.682 13.9-137.1 -83.6 133.8 22.1 2.9 -18.1 87 89 A P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.785 101.6 69.3 -63.8 -22.9 18.8 2.1 -16.2 88 90 A E H 3> S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.895 100.4 47.3 -57.5 -41.3 16.9 2.9 -19.4 89 91 A G H <> S+ 0 0 0 -3,-0.8 4,-2.3 -12,-0.2 -1,-0.2 0.859 107.8 54.8 -69.9 -38.0 18.3 -0.3 -20.9 90 92 A L H X S+ 0 0 0 -4,-1.3 4,-2.6 2,-0.2 5,-0.2 0.938 106.0 53.3 -64.9 -37.9 17.5 -2.3 -17.8 91 93 A F H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.3 0.960 108.0 49.7 -61.6 -46.5 13.9 -1.1 -18.1 92 94 A W H X>S+ 0 0 0 -4,-1.9 4,-3.0 1,-0.2 6,-0.5 0.943 111.0 50.1 -57.4 -42.8 13.7 -2.3 -21.8 93 95 A L H X5S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.930 111.4 47.7 -61.8 -43.4 15.1 -5.7 -20.7 94 96 A L H <5S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.912 116.6 43.0 -65.7 -42.1 12.5 -6.0 -17.9 95 97 A V H <5S+ 0 0 0 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.912 130.3 21.7 -72.4 -43.7 9.6 -5.1 -20.0 96 98 A T H <5S- 0 0 8 -4,-3.0 -3,-0.2 2,-0.3 -2,-0.2 0.625 92.1-127.7 -98.7 -18.5 10.5 -7.1 -23.2 97 99 A G S < - 0 0 57 1,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.440 30.6-112.1 -87.0 164.4 20.2 -1.9 -28.6 102 104 A P H > S+ 0 0 78 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.853 120.8 57.5 -68.1 -27.1 21.8 1.4 -27.8 103 105 A E H > S+ 0 0 127 1,-0.2 4,-1.2 2,-0.2 -101,-0.1 0.942 107.0 45.9 -66.1 -43.1 19.5 2.9 -30.3 104 106 A Q H > S+ 0 0 42 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.876 109.9 56.5 -65.0 -35.9 16.5 1.6 -28.4 105 107 A V H X S+ 0 0 6 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.922 104.9 50.5 -64.7 -44.1 18.1 2.8 -25.2 106 108 A S H X S+ 0 0 52 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.851 104.3 58.7 -67.7 -21.8 18.3 6.4 -26.4 107 109 A W H X S+ 0 0 32 -4,-1.2 4,-2.9 -5,-0.2 -1,-0.2 0.966 105.2 49.7 -69.1 -40.1 14.7 6.3 -27.5 108 110 A V H X S+ 0 0 0 -4,-1.7 4,-2.9 1,-0.2 5,-0.3 0.944 109.3 53.1 -58.7 -46.9 13.8 5.5 -23.9 109 111 A S H X S+ 0 0 14 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.880 111.7 43.8 -56.4 -43.7 15.9 8.4 -22.7 110 112 A K H X S+ 0 0 75 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.913 111.8 53.5 -70.8 -38.2 14.2 10.8 -25.1 111 113 A E H X S+ 0 0 30 -4,-2.9 4,-1.6 1,-0.2 -2,-0.2 0.921 111.0 46.7 -60.8 -44.0 10.7 9.5 -24.2 112 114 A W H X S+ 0 0 3 -4,-2.9 4,-0.6 -5,-0.2 -1,-0.2 0.833 112.2 49.6 -69.3 -29.0 11.4 10.0 -20.5 113 115 A A H >< S+ 0 0 14 -4,-1.5 3,-0.6 -5,-0.3 -1,-0.2 0.896 110.3 52.6 -75.7 -32.9 12.8 13.5 -21.1 114 116 A K H 3< S+ 0 0 118 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.804 110.8 45.7 -67.6 -34.9 9.7 14.4 -23.2 115 117 A R H 3< S+ 0 0 42 -4,-1.6 2,-0.8 -5,-0.2 -1,-0.2 0.476 81.5 111.2 -90.2 -4.4 7.3 13.3 -20.5 116 118 A A << + 0 0 20 -3,-0.6 2,-0.3 -4,-0.6 85,-0.2 -0.634 39.4 124.3 -78.2 106.3 8.8 15.0 -17.5 117 119 A A - 0 0 62 -2,-0.8 62,-0.1 58,-0.2 61,-0.0 -0.904 45.0-143.8-162.4 130.9 6.6 17.8 -16.4 118 120 A L - 0 0 43 -2,-0.3 2,-0.1 64,-0.0 -2,-0.0 -0.863 17.5-124.5-106.7 138.4 4.9 18.5 -13.1 119 121 A P >> - 0 0 21 0, 0.0 4,-1.9 0, 0.0 3,-1.0 -0.379 27.1-117.3 -72.4 149.1 1.5 19.9 -12.5 120 122 A S H 3> S+ 0 0 95 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.818 109.9 62.0 -61.6 -29.4 1.3 23.1 -10.4 121 123 A H H 3> S+ 0 0 81 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.878 106.5 46.6 -65.7 -30.8 -0.7 21.6 -7.7 122 124 A V H <> S+ 0 0 0 -3,-1.0 4,-2.0 2,-0.2 5,-0.2 0.885 110.7 52.3 -75.5 -37.4 2.1 19.1 -7.0 123 125 A V H X S+ 0 0 42 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.944 110.1 48.9 -60.8 -45.2 4.7 21.8 -7.1 124 126 A T H X S+ 0 0 73 -4,-2.7 4,-1.2 1,-0.2 -1,-0.2 0.915 108.7 52.7 -61.1 -44.1 2.8 23.9 -4.6 125 127 A M H X S+ 0 0 45 -4,-1.7 4,-0.8 -5,-0.2 3,-0.3 0.916 110.4 47.4 -60.3 -44.8 2.3 21.1 -2.2 126 128 A L H >< S+ 0 0 2 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.942 110.6 51.5 -63.0 -43.4 6.0 20.2 -2.1 127 129 A D H 3< S+ 0 0 83 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.748 110.6 49.7 -66.1 -22.6 6.9 23.8 -1.6 128 130 A N H 3< S+ 0 0 128 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.563 84.8 111.3 -95.1 -6.8 4.5 24.1 1.3 129 131 A F S << S- 0 0 45 -3,-0.9 2,-0.1 -4,-0.8 -3,-0.0 -0.352 71.1-114.4 -68.1 142.9 5.6 20.9 3.2 130 132 A P > - 0 0 70 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.417 18.9-119.3 -77.1 157.1 7.4 21.4 6.5 131 133 A T T 3 S+ 0 0 117 1,-0.3 -2,-0.1 -2,-0.1 60,-0.0 0.671 110.1 61.6 -70.4 -14.9 11.1 20.4 6.9 132 134 A N T 3 S+ 0 0 140 2,-0.1 2,-0.6 3,-0.0 -1,-0.3 0.399 77.6 102.0 -92.5 9.8 10.3 17.9 9.6 133 135 A L S < S- 0 0 52 -3,-1.6 5,-0.1 1,-0.1 -4,-0.0 -0.818 86.3-110.1 -90.4 120.3 8.1 15.8 7.2 134 136 A H >> - 0 0 48 -2,-0.6 4,-2.4 1,-0.1 3,-0.5 -0.184 19.0-120.4 -51.3 142.6 10.3 12.8 6.2 135 137 A P H 3> S+ 0 0 6 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.841 112.5 53.8 -53.4 -37.5 11.4 12.8 2.5 136 138 A M H 3> S+ 0 0 3 253,-0.3 4,-2.6 1,-0.2 5,-0.2 0.899 109.4 47.1 -67.5 -35.4 9.7 9.5 1.9 137 139 A S H <> S+ 0 0 56 -3,-0.5 4,-2.3 2,-0.2 5,-0.2 0.887 110.9 52.1 -71.4 -36.9 6.4 10.8 3.1 138 140 A Q H X S+ 0 0 1 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.939 112.9 47.0 -62.4 -43.1 6.9 13.9 1.0 139 141 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 -5,-0.2 5,-0.2 0.945 112.3 46.6 -61.2 -50.3 7.5 11.6 -1.9 140 142 A S H X S+ 0 0 6 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.946 112.5 50.1 -62.6 -46.8 4.5 9.2 -1.4 141 143 A A H X S+ 0 0 40 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.925 111.3 49.4 -59.3 -42.6 2.0 12.2 -0.8 142 144 A A H X S+ 0 0 0 -4,-2.2 4,-1.0 -5,-0.2 -1,-0.2 0.906 111.5 48.2 -65.8 -38.4 3.3 13.9 -4.1 143 145 A I H < S+ 0 0 0 -4,-2.1 4,-0.4 2,-0.2 3,-0.3 0.904 111.2 51.0 -66.5 -40.2 2.9 10.7 -6.2 144 146 A T H >< S+ 0 0 62 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.971 109.2 51.3 -59.0 -52.1 -0.6 10.2 -4.7 145 147 A A H >< S+ 0 0 26 -4,-2.6 3,-1.0 1,-0.3 -1,-0.2 0.696 98.8 66.5 -59.1 -21.7 -1.5 13.8 -5.7 146 148 A L G >< S+ 0 0 1 -4,-1.0 3,-2.4 -3,-0.3 -1,-0.3 0.650 74.0 91.4 -76.2 -10.9 -0.3 13.2 -9.3 147 149 A N G X + 0 0 52 -3,-2.0 3,-1.9 -4,-0.4 -1,-0.2 0.679 65.0 78.2 -60.5 -13.3 -3.1 10.8 -9.8 148 150 A S G < S+ 0 0 67 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.1 0.732 94.3 52.5 -66.3 -16.6 -5.3 13.6 -11.1 149 151 A E G < S+ 0 0 72 -3,-2.4 -1,-0.3 -4,-0.1 -2,-0.2 0.475 79.9 137.1 -96.8 -1.0 -3.2 13.2 -14.3 150 152 A S <> - 0 0 4 -3,-1.9 4,-1.5 -4,-0.2 5,-0.1 -0.228 37.3-168.6 -53.9 120.4 -3.8 9.4 -14.6 151 153 A N H > S+ 0 0 39 17,-0.2 4,-2.4 2,-0.2 5,-0.2 0.866 91.4 51.0 -75.8 -30.6 -4.6 8.3 -18.1 152 154 A F H > S+ 0 0 4 16,-0.4 4,-2.9 2,-0.2 5,-0.2 0.948 108.1 50.0 -68.3 -47.0 -5.6 4.9 -16.8 153 155 A A H > S+ 0 0 35 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.911 113.3 49.5 -56.7 -41.8 -8.0 6.3 -14.2 154 156 A R H X S+ 0 0 126 -4,-1.5 4,-1.3 2,-0.2 -2,-0.2 0.913 111.9 44.8 -65.2 -47.1 -9.5 8.4 -17.0 155 157 A A H X>S+ 0 0 9 -4,-2.4 5,-1.9 2,-0.2 4,-0.5 0.892 110.8 55.0 -66.7 -38.5 -10.0 5.6 -19.4 156 158 A Y H ><5S+ 0 0 124 -4,-2.9 3,-2.0 1,-0.2 -2,-0.2 0.959 107.6 50.0 -56.5 -51.9 -11.4 3.4 -16.6 157 159 A A H 3<5S+ 0 0 83 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.805 106.3 56.9 -57.9 -29.8 -14.0 6.1 -15.9 158 160 A E H 3<5S- 0 0 161 -4,-1.3 -1,-0.3 -3,-0.1 -2,-0.2 0.569 120.3-108.2 -81.0 -8.8 -14.9 6.3 -19.6 159 161 A G T <<5 - 0 0 61 -3,-2.0 -3,-0.2 -4,-0.5 -2,-0.1 0.748 47.1-176.2 91.4 24.9 -15.7 2.6 -19.6 160 162 A I < - 0 0 51 -5,-1.9 -1,-0.1 1,-0.1 2,-0.1 -0.182 34.8-102.5 -56.4 143.6 -12.9 1.2 -21.6 161 163 A N > - 0 0 104 1,-0.1 3,-2.1 3,-0.1 4,-0.2 -0.489 31.3-118.6 -66.5 139.9 -13.0 -2.6 -22.3 162 164 A R G > S+ 0 0 184 1,-0.3 3,-1.5 2,-0.2 4,-0.3 0.706 106.2 72.9 -54.4 -26.1 -10.8 -4.5 -20.0 163 165 A T G 3 S+ 0 0 107 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.781 97.6 51.1 -64.3 -19.5 -8.6 -5.9 -22.8 164 166 A K G X> S+ 0 0 68 -3,-2.1 3,-1.3 1,-0.2 4,-0.9 0.445 74.4 104.6 -99.0 2.5 -7.1 -2.4 -23.3 165 167 A Y H X> S+ 0 0 31 -3,-1.5 4,-2.2 1,-0.2 3,-0.9 0.903 75.7 59.5 -45.7 -52.7 -6.1 -1.8 -19.7 166 168 A W H 3> S+ 0 0 21 -4,-0.3 4,-2.3 245,-0.3 -1,-0.2 0.815 97.1 60.1 -48.9 -34.9 -2.4 -2.4 -20.4 167 169 A E H <> S+ 0 0 52 -3,-1.3 4,-1.3 1,-0.2 -1,-0.2 0.912 110.9 39.8 -64.2 -41.0 -2.2 0.4 -23.0 168 170 A F H X S+ 0 0 21 -4,-1.8 4,-2.1 1,-0.2 3,-1.1 0.790 92.3 85.5 -82.1 -27.5 8.4 12.6 -13.5 180 182 A L H 3X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.3 5,-0.3 0.850 87.6 50.9 -43.5 -50.3 9.9 10.8 -10.6 181 183 A P H 3> S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.823 108.9 52.2 -62.5 -29.8 13.3 12.5 -10.7 182 184 A C H <> S+ 0 0 8 -3,-1.1 4,-2.0 -4,-0.4 -2,-0.2 0.873 112.4 45.4 -74.7 -36.6 11.7 15.9 -10.8 183 185 A V H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.933 115.1 46.1 -69.4 -46.6 9.7 15.2 -7.8 184 186 A A H X S+ 0 0 0 -4,-3.0 4,-1.8 -5,-0.2 -2,-0.2 0.886 113.8 49.4 -63.0 -39.4 12.5 13.7 -5.9 185 187 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.3 -1,-0.2 0.863 106.2 55.5 -69.2 -35.3 14.9 16.5 -6.9 186 188 A K H X S+ 0 0 25 -4,-2.0 4,-2.6 1,-0.2 5,-0.3 0.881 108.7 48.9 -63.4 -40.4 12.4 19.2 -5.8 187 189 A I H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 5,-0.3 0.945 110.7 50.4 -63.7 -42.8 12.2 17.6 -2.4 188 190 A Y H X S+ 0 0 0 -4,-1.8 4,-3.0 1,-0.2 5,-0.3 0.934 114.3 43.9 -59.0 -49.4 16.0 17.5 -2.2 189 191 A R H X S+ 0 0 36 -4,-2.4 4,-2.6 3,-0.2 7,-0.3 0.912 113.3 50.6 -62.7 -46.0 16.4 21.2 -3.1 190 192 A N H < S+ 0 0 40 -4,-2.6 4,-0.2 -5,-0.2 -1,-0.2 0.887 119.7 35.6 -62.9 -40.0 13.6 22.3 -0.8 191 193 A L H < S+ 0 0 30 -4,-2.3 -2,-0.2 -5,-0.3 3,-0.2 0.898 135.2 17.5 -83.9 -42.8 14.9 20.6 2.2 192 194 A Y H < S+ 0 0 66 -4,-3.0 -3,-0.2 -5,-0.3 -2,-0.2 0.495 129.9 36.1-113.2 -3.0 18.6 20.9 1.7 193 195 A R S >< S- 0 0 91 -4,-2.6 3,-1.8 -5,-0.3 -1,-0.1 -0.221 79.3-169.2-140.2 45.0 19.3 23.7 -0.8 194 196 A A T 3 + 0 0 88 1,-0.2 -4,-0.1 -4,-0.2 3,-0.1 -0.087 69.5 24.1 -43.2 128.8 16.5 26.2 0.1 195 197 A G T 3 S+ 0 0 90 1,-0.4 -1,-0.2 -5,-0.0 2,-0.2 0.195 100.3 103.3 95.1 -7.5 16.1 29.1 -2.4 196 198 A S < - 0 0 48 -3,-1.8 -1,-0.4 -7,-0.3 2,-0.3 -0.517 63.1-130.0 -98.4 173.3 17.6 27.2 -5.4 197 199 A S - 0 0 80 -2,-0.2 3,-0.1 -3,-0.1 -11,-0.0 -0.924 11.4-132.0-124.2 143.7 15.8 25.6 -8.5 198 200 A I - 0 0 29 -2,-0.3 2,-0.2 1,-0.2 18,-0.1 0.755 47.3-151.9 -70.4 -22.0 16.0 22.1 -10.1 199 201 A G - 0 0 47 2,-0.0 2,-0.3 15,-0.0 -1,-0.2 -0.532 24.7 -43.4 89.3-159.7 16.3 23.5 -13.4 200 202 A A - 0 0 88 -2,-0.2 2,-0.3 -3,-0.1 -3,-0.0 -0.783 49.3-105.4-117.5 160.0 15.2 22.0 -16.7 201 203 A I - 0 0 49 -2,-0.3 2,-0.7 -85,-0.2 -2,-0.0 -0.621 23.5-143.3 -83.9 139.4 15.5 18.7 -18.5 202 204 A D > - 0 0 70 -2,-0.3 3,-1.9 4,-0.1 8,-0.1 -0.933 4.2-152.7-105.7 113.5 17.9 18.3 -21.3 203 205 A S T 3 S+ 0 0 66 -2,-0.7 -90,-0.2 1,-0.3 -89,-0.1 0.644 91.0 63.8 -62.5 -13.2 16.4 16.1 -23.8 204 206 A K T 3 S+ 0 0 150 -91,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.452 90.6 77.6 -90.4 -5.0 19.8 15.1 -24.9 205 207 A L S < S- 0 0 34 -3,-1.9 -92,-0.1 -96,-0.1 2,-0.1 -0.696 83.6-101.6-108.7 165.2 20.9 13.4 -21.7 206 208 A D > - 0 0 18 -2,-0.2 4,-2.4 1,-0.1 5,-0.3 -0.300 40.4-106.3 -74.0 158.2 20.2 10.1 -20.0 207 209 A W H > S+ 0 0 12 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.881 119.1 51.7 -54.5 -46.2 17.7 10.0 -17.2 208 210 A S H > S+ 0 0 0 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.877 109.6 50.9 -59.8 -41.9 20.4 9.5 -14.5 209 211 A H H > S+ 0 0 53 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.918 110.2 47.3 -65.2 -44.2 22.4 12.5 -15.8 210 212 A N H X S+ 0 0 9 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.945 113.3 51.6 -63.6 -39.5 19.3 14.8 -15.8 211 213 A F H X S+ 0 0 0 -4,-2.2 4,-1.5 -5,-0.3 -2,-0.2 0.948 110.2 46.0 -60.2 -50.8 18.5 13.5 -12.3 212 214 A T H X>S+ 0 0 0 -4,-3.1 5,-2.4 1,-0.2 4,-0.9 0.844 112.1 52.3 -63.3 -34.7 22.1 14.3 -10.9 213 215 A N H <5S+ 0 0 70 -4,-2.2 3,-0.2 3,-0.2 -1,-0.2 0.914 109.3 49.2 -67.6 -39.2 22.0 17.7 -12.5 214 216 A M H <5S+ 0 0 4 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.842 110.2 50.5 -67.1 -30.6 18.7 18.5 -10.9 215 217 A L H <5S- 0 0 0 -4,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.618 120.1-117.6 -75.8 -21.4 20.2 17.2 -7.4 216 218 A G T <5 + 0 0 43 -4,-0.9 2,-0.4 1,-0.2 -3,-0.2 0.709 62.4 144.2 90.8 26.1 23.0 19.6 -8.2 217 219 A Y < - 0 0 25 -5,-2.4 -1,-0.2 1,-0.1 -2,-0.1 -0.807 25.5-179.2-100.8 136.0 26.0 17.3 -8.5 218 220 A T + 0 0 134 -2,-0.4 -1,-0.1 4,-0.0 5,-0.1 0.782 44.1 111.7 -99.0 -31.0 28.8 17.9 -10.9 219 221 A D > - 0 0 73 164,-0.2 4,-1.1 1,-0.2 3,-0.3 -0.188 57.1-148.3 -50.8 124.0 31.2 15.0 -10.3 220 222 A P H > S+ 0 0 92 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.768 98.6 56.0 -66.6 -28.6 31.2 12.6 -13.3 221 223 A Q H > S+ 0 0 54 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.801 102.3 57.6 -74.1 -26.4 31.9 9.6 -11.1 222 224 A F H > S+ 0 0 0 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.870 103.3 51.7 -67.8 -37.7 28.8 10.5 -9.2 223 225 A T H X S+ 0 0 10 -4,-1.1 4,-2.2 2,-0.2 -2,-0.2 0.900 110.5 50.1 -63.8 -41.1 26.7 10.3 -12.4 224 226 A E H X S+ 0 0 12 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.896 109.5 50.7 -63.9 -42.2 28.3 6.8 -12.9 225 227 A L H X S+ 0 0 1 -4,-2.3 4,-3.5 1,-0.2 -2,-0.2 0.938 109.1 51.5 -63.0 -43.4 27.4 5.8 -9.4 226 228 A M H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 5,-0.3 0.921 107.3 52.3 -60.0 -43.9 23.8 7.0 -10.0 227 229 A R H X S+ 0 0 20 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.926 114.5 42.7 -60.0 -44.4 23.5 4.9 -13.1 228 230 A L H X S+ 0 0 3 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.955 114.2 51.0 -68.5 -45.6 24.6 1.8 -11.2 229 231 A Y H X S+ 0 0 2 -4,-3.5 4,-1.9 1,-0.2 -2,-0.2 0.943 111.3 46.7 -54.7 -53.3 22.5 2.6 -8.2 230 232 A L H < S+ 0 0 0 -4,-2.9 4,-0.3 1,-0.2 -1,-0.2 0.780 113.1 49.9 -64.2 -27.4 19.4 3.1 -10.2 231 233 A T H >< S+ 0 0 3 -4,-1.3 3,-0.9 -5,-0.3 4,-0.2 0.960 113.1 43.8 -76.9 -46.3 19.9 -0.1 -12.2 232 234 A I H 3< S+ 0 0 2 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.719 111.5 50.9 -72.3 -23.7 20.6 -2.4 -9.2 233 235 A H T 3< S+ 0 0 0 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.1 0.435 85.1 102.5 -91.0 -0.0 17.8 -1.2 -7.0 234 236 A S S < S- 0 0 0 -3,-0.9 168,-1.6 -4,-0.3 169,-0.5 0.749 88.6 -12.0 -51.1 -45.9 15.3 -1.7 -9.8 235 237 A D - 0 0 0 -3,-0.3 -1,-0.1 -4,-0.2 3,-0.1 -0.983 41.7-172.9-156.4 157.0 13.5 -4.9 -9.0 236 238 A H - 0 0 6 1,-0.8 4,-0.3 -2,-0.3 3,-0.2 -0.274 61.3 -82.0-151.8 54.5 13.9 -7.8 -6.6 237 239 A E - 0 0 54 1,-0.2 -1,-0.8 -174,-0.1 3,-0.3 -0.080 61.4 -71.3 67.7-176.4 11.2 -10.3 -7.7 238 240 A G S S+ 0 0 2 -184,-0.3 9,-0.2 -187,-0.2 -1,-0.2 0.649 112.4 66.1 -92.3 -16.3 7.6 -10.0 -6.5 239 241 A G + 0 0 43 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.1 0.484 68.7 108.6 -88.6 -1.7 7.4 -10.8 -2.9 240 242 A N S > S- 0 0 27 -4,-0.3 4,-3.2 -3,-0.3 5,-0.3 -0.387 84.0-106.6 -71.0 152.6 9.4 -8.0 -1.4 241 243 A V H > S+ 0 0 80 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.843 114.4 44.6 -48.0 -51.5 7.2 -5.5 0.5 242 244 A S H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.942 118.9 41.2 -64.2 -54.4 7.3 -2.7 -2.1 243 245 A A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.933 115.2 49.9 -63.1 -43.1 6.7 -4.8 -5.1 244 246 A H H X S+ 0 0 43 -4,-3.2 4,-2.9 1,-0.2 5,-0.2 0.905 110.7 52.7 -60.0 -41.4 4.1 -7.0 -3.5 245 247 A T H X S+ 0 0 36 -4,-2.2 4,-2.6 -5,-0.3 5,-0.3 0.936 109.8 46.5 -60.6 -47.3 2.3 -3.8 -2.3 246 248 A S H X S+ 0 0 4 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.905 114.5 50.0 -63.4 -34.2 2.2 -2.3 -5.9 247 249 A H H X S+ 0 0 21 -4,-2.1 4,-1.6 -5,-0.2 -2,-0.2 0.940 112.9 43.8 -67.2 -49.6 1.0 -5.7 -7.2 248 250 A L H X S+ 0 0 68 -4,-2.9 4,-0.5 2,-0.2 170,-0.4 0.934 117.4 44.3 -64.1 -45.6 -1.8 -6.0 -4.7 249 251 A V H ><>S+ 0 0 37 -4,-2.6 3,-1.3 -5,-0.2 5,-1.1 0.926 113.1 51.4 -67.8 -41.2 -3.0 -2.4 -4.9 250 252 A G H ><5S+ 0 0 2 -4,-2.4 3,-2.0 -5,-0.3 -1,-0.2 0.803 98.0 68.9 -64.2 -28.4 -2.8 -2.5 -8.7 251 253 A S H 3<5S+ 0 0 8 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.698 93.7 57.1 -63.3 -22.8 -4.9 -5.7 -8.6 252 254 A A T <<5S- 0 0 60 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.345 124.2-104.5 -87.3 2.7 -7.9 -3.7 -7.5 253 255 A L T < 5 + 0 0 53 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.594 67.9 154.3 83.7 10.1 -7.6 -1.5 -10.6 254 256 A S < - 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