==== 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 07-MAY-90 3CSC . COMPND 2 MOLECULE: CITRATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; . AUTHOR M.KARPUSAS,D.HOLLAND,S.J.REMINGTON . 429 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19672.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 298 69.5 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 . 10 2.3 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 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 209 48.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.3 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 1 1 2 1 3 1 2 4 0 0 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 . 3 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 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 1 A A 0 0 159 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-171.5 9.1 0.8 -42.1 2 2 A S - 0 0 132 2,-0.0 2,-0.1 0, 0.0 0, 0.0 0.423 360.0 -99.2 33.7-167.3 9.4 3.1 -39.1 3 3 A S - 0 0 104 1,-0.1 2,-0.2 0, 0.0 0, 0.0 -0.249 56.2 -18.4-126.7-157.6 11.5 3.2 -35.9 4 4 A T + 0 0 31 -2,-0.1 2,-0.2 101,-0.1 -1,-0.1 -0.382 51.6 153.6 -68.3 133.2 11.6 2.5 -32.0 5 5 A N >> - 0 0 58 -2,-0.2 4,-2.0 1,-0.1 3,-1.4 -0.663 27.7-166.1-166.0 97.6 8.4 2.0 -30.0 6 6 A L H 3> S+ 0 0 0 1,-0.3 4,-4.0 2,-0.2 5,-0.2 0.885 94.7 58.6 -46.8 -42.6 8.2 -0.1 -26.8 7 7 A K H 3> S+ 0 0 53 1,-0.3 4,-1.9 2,-0.2 -1,-0.3 0.843 105.7 46.1 -61.8 -37.1 4.5 0.0 -27.1 8 8 A D H <> S+ 0 0 113 -3,-1.4 4,-0.7 2,-0.2 -1,-0.3 0.746 113.8 50.4 -76.7 -27.8 4.5 -1.6 -30.6 9 9 A V H >X S+ 0 0 49 -4,-2.0 4,-2.1 2,-0.2 3,-1.8 0.973 109.6 49.4 -72.4 -50.5 6.9 -4.2 -29.3 10 10 A L H 3X S+ 0 0 0 -4,-4.0 4,-2.7 1,-0.3 -2,-0.2 0.855 104.9 60.4 -50.2 -41.9 4.7 -4.8 -26.4 11 11 A A H 3< S+ 0 0 51 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.756 108.5 43.1 -59.4 -26.6 1.7 -5.2 -28.7 12 12 A A H S+ 0 0 67 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.923 112.7 50.1 -51.1 -50.2 -1.0 -12.2 -27.3 16 16 A K H X S+ 0 0 159 -4,-0.8 4,-3.0 1,-0.2 -2,-0.2 0.938 113.6 45.0 -54.0 -48.0 1.9 -14.7 -27.5 17 17 A E H X S+ 0 0 34 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.897 112.7 51.7 -64.2 -45.1 2.4 -14.6 -23.7 18 18 A Q H X S+ 0 0 92 -4,-3.0 4,-2.0 -5,-0.2 -1,-0.2 0.947 113.0 44.1 -51.7 -55.6 -1.3 -14.8 -23.1 19 19 A A H X S+ 0 0 54 -4,-2.7 4,-2.0 1,-0.2 5,-0.3 0.918 112.2 53.4 -55.8 -48.1 -1.7 -17.8 -25.3 20 20 A R H X S+ 0 0 166 -4,-3.0 4,-1.0 -5,-0.3 -1,-0.2 0.855 110.1 46.3 -61.2 -34.7 1.4 -19.3 -23.8 21 21 A I H X S+ 0 0 32 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.747 107.8 62.2 -81.2 -25.9 -0.0 -18.9 -20.2 22 22 A K H X S+ 0 0 139 -4,-2.0 4,-2.4 -5,-0.2 5,-0.2 0.983 106.9 38.0 -61.0 -57.8 -3.3 -20.3 -21.4 23 23 A T H X S+ 0 0 84 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.834 112.5 59.9 -62.4 -35.2 -2.2 -23.8 -22.4 24 24 A F H X S+ 0 0 130 -4,-1.0 4,-1.7 -5,-0.3 -1,-0.2 0.929 110.6 41.1 -59.1 -43.7 0.1 -23.9 -19.5 25 25 A R H X S+ 0 0 165 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.826 108.1 60.5 -72.9 -33.8 -2.7 -23.5 -17.2 26 26 A Q H < S+ 0 0 154 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.800 116.4 35.1 -64.3 -24.6 -4.9 -25.8 -19.2 27 27 A Q H < S+ 0 0 133 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.707 135.6 16.7-100.7 -26.9 -2.4 -28.4 -18.5 28 28 A H H >< S+ 0 0 82 -4,-1.7 3,-2.1 -5,-0.1 -3,-0.2 0.297 77.7 116.0-132.0 9.9 -1.2 -27.6 -15.0 29 29 A G T 3< S+ 0 0 61 -4,-2.8 -3,-0.1 1,-0.3 -4,-0.1 0.788 88.3 44.7 -47.2 -28.8 -3.6 -25.3 -13.4 30 30 A G T 3 S+ 0 0 81 -5,-0.2 -1,-0.3 -4,-0.1 2,-0.2 0.435 82.3 117.2 -98.1 -7.6 -4.3 -28.1 -10.8 31 31 A T < - 0 0 76 -3,-2.1 2,-0.2 1,-0.1 -3,-0.1 -0.433 69.8-121.1 -64.5 128.8 -0.7 -29.1 -10.2 32 32 A A - 0 0 86 -2,-0.2 3,-0.1 1,-0.1 -1,-0.1 -0.549 24.9-170.4 -75.8 139.1 0.1 -28.5 -6.6 33 33 A L - 0 0 112 1,-0.4 2,-0.3 -2,-0.2 -1,-0.1 0.549 58.4 -44.6 -99.8 -21.9 2.9 -26.2 -6.1 34 34 A G - 0 0 57 14,-0.0 -1,-0.4 2,-0.0 2,-0.3 -0.966 60.7 -91.4 173.4-174.2 3.6 -26.5 -2.6 35 35 A Q - 0 0 171 -2,-0.3 2,-0.5 -3,-0.1 14,-0.2 -0.864 21.7-132.9-126.3 163.4 1.9 -26.7 0.8 36 36 A I - 0 0 114 -2,-0.3 2,-0.2 12,-0.1 11,-0.0 -0.981 22.9-170.0-118.3 130.4 1.0 -24.2 3.4 37 37 A T > - 0 0 74 -2,-0.5 4,-1.4 1,-0.1 3,-0.1 -0.626 36.1-108.9-113.3 170.5 1.7 -24.8 7.1 38 38 A V H >> S+ 0 0 76 1,-0.2 4,-2.2 2,-0.2 3,-0.7 0.958 119.3 53.5 -58.9 -50.3 0.7 -23.0 10.3 39 39 A D H 3> S+ 0 0 131 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.801 105.0 53.2 -55.2 -37.6 4.1 -21.6 10.8 40 40 A M H 34>S+ 0 0 33 2,-0.2 5,-1.9 1,-0.2 6,-0.6 0.856 109.8 49.9 -67.2 -33.3 4.1 -20.2 7.3 41 41 A S H X<5S+ 0 0 76 -4,-1.4 3,-0.6 -3,-0.7 -2,-0.2 0.850 116.0 40.1 -70.3 -40.9 0.8 -18.4 8.1 42 42 A Y H 3<5S+ 0 0 129 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.683 111.0 64.4 -79.3 -21.5 2.1 -17.0 11.3 43 43 A G T ><5S- 0 0 30 -4,-1.3 3,-0.7 -5,-0.3 -1,-0.2 0.034 118.2 -97.1 -98.2 29.8 5.4 -16.3 9.7 44 44 A G T < 5S- 0 0 49 -3,-0.6 -3,-0.2 1,-0.2 3,-0.2 0.886 77.0 -59.7 61.5 45.6 4.5 -13.8 7.1 45 45 A M T > -A 63 0A 55 4,-1.9 4,-2.0 -2,-0.6 263,-0.2 -0.853 15.3-139.2 -93.4 126.9 17.6 -17.2 -6.2 60 60 A P T 4 S+ 0 0 48 0, 0.0 262,-3.4 0, 0.0 263,-0.4 0.682 100.2 25.9 -51.7 -27.4 18.2 -17.8 -2.5 61 61 A D T 4 S+ 0 0 78 260,-0.2 260,-0.0 2,-0.2 -2,-0.0 0.816 130.3 33.7-104.9 -51.7 21.8 -18.7 -3.2 62 62 A E T 4 S- 0 0 121 1,-0.3 2,-0.2 263,-0.0 259,-0.0 0.679 101.1-138.0 -82.8 -23.3 22.9 -16.9 -6.4 63 63 A G E < -A 59 0A 0 -4,-2.0 -4,-1.9 262,-0.1 -1,-0.3 -0.542 45.3 -1.9 94.5-173.1 20.8 -13.8 -5.9 64 64 A I E -A 58 0A 3 -6,-0.2 7,-0.6 -2,-0.2 2,-0.3 -0.240 50.3-169.3 -62.9 150.4 18.6 -11.7 -8.2 65 65 A R E -AB 57 70A 76 -8,-1.1 -8,-2.2 5,-0.2 5,-0.2 -0.987 13.9-161.9-139.6 131.1 18.1 -12.2 -11.9 66 66 A F S S- 0 0 6 3,-2.3 -1,-0.1 -2,-0.3 4,-0.1 0.933 91.5 -14.1 -82.0 -65.6 16.5 -9.8 -14.4 67 67 A R S S- 0 0 149 2,-0.1 -10,-0.3 -11,-0.1 -2,-0.1 0.466 125.2 -55.6 -86.4 -89.5 15.8 -12.2 -17.2 68 68 A G S S+ 0 0 46 -12,-0.1 2,-0.6 2,-0.1 -12,-0.0 -0.125 115.4 130.2-120.1 18.3 17.9 -15.0 -16.3 69 69 A F - 0 0 26 4,-0.1 -3,-2.3 3,-0.0 -2,-0.1 -0.691 49.3-147.7 -87.7 123.6 20.4 -12.1 -16.3 70 70 A S B > -B 65 0A 18 -2,-0.6 4,-3.5 -5,-0.2 5,-0.3 -0.377 29.1-104.6 -81.6 161.6 22.6 -11.7 -13.3 71 71 A I H > S+ 0 0 11 -7,-0.6 4,-2.7 1,-0.2 5,-0.2 0.927 123.3 48.1 -49.1 -51.5 23.9 -8.4 -12.1 72 72 A P H > S+ 0 0 82 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.899 112.0 52.5 -57.4 -40.2 27.4 -9.1 -13.5 73 73 A E H > S+ 0 0 60 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.938 108.6 47.4 -61.1 -49.9 25.8 -10.1 -16.7 74 74 A C H X S+ 0 0 5 -4,-3.5 4,-2.7 1,-0.2 -1,-0.2 0.938 107.0 59.9 -54.9 -43.0 23.7 -6.9 -17.0 75 75 A Q H < S+ 0 0 49 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.906 113.5 36.7 -50.6 -43.9 26.9 -5.0 -16.2 76 76 A K H < S+ 0 0 152 -4,-1.8 -1,-0.2 -3,-0.2 -2,-0.2 0.857 124.0 37.4 -76.7 -47.1 28.4 -6.5 -19.3 77 77 A L H < S+ 0 0 79 -4,-2.9 -2,-0.2 -5,-0.1 -3,-0.2 0.546 92.8 86.7 -86.3 -24.4 25.4 -6.5 -21.7 78 78 A L S < S- 0 0 3 -4,-2.7 25,-0.1 -5,-0.3 26,-0.0 -0.671 86.4 -99.4 -79.8 146.1 23.4 -3.3 -21.0 79 79 A P - 0 0 29 0, 0.0 9,-2.3 0, 0.0 12,-0.3 -0.334 38.1-146.4 -68.4 143.7 24.4 -0.1 -22.9 80 80 A K B -C 87 0B 62 7,-0.2 -5,-0.0 2,-0.2 5,-0.0 -0.583 29.0 -99.5-103.7 170.2 26.6 2.4 -21.0 81 81 A G 0 0 42 5,-0.8 -1,-0.1 -2,-0.2 145,-0.0 0.892 360.0 360.0 -54.2 -45.4 26.7 6.1 -21.1 82 82 A G 0 0 86 4,-0.1 -2,-0.2 -3,-0.0 -1,-0.0 -0.458 360.0 360.0 175.6 360.0 29.7 5.9 -23.3 83 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 84 84 A G 0 0 55 0, 0.0 -4,-0.1 0, 0.0 142,-0.0 0.000 360.0 360.0 360.0 -6.0 31.1 5.2 -19.9 85 85 A G + 0 0 34 2,-0.1 141,-0.0 -5,-0.0 -5,-0.0 0.679 360.0 75.3-117.3 -35.3 31.3 2.3 -17.5 86 86 A E S S- 0 0 25 1,-0.1 -5,-0.8 0, 0.0 2,-0.2 -0.512 80.4-108.6 -87.9 153.2 27.9 1.9 -15.8 87 87 A P B -C 80 0B 3 0, 0.0 -7,-0.2 0, 0.0 146,-0.2 -0.573 32.5-116.1 -80.6 140.2 24.8 0.4 -17.2 88 88 A L > - 0 0 13 -9,-2.3 4,-1.5 -2,-0.2 3,-0.4 -0.547 8.5-141.9 -74.5 129.0 21.9 2.7 -18.0 89 89 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.862 102.9 68.8 -60.9 -26.2 18.8 2.1 -16.0 90 90 A E H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.932 99.7 45.7 -52.1 -51.9 17.1 2.8 -19.3 91 91 A G H > S+ 0 0 0 -3,-0.4 4,-3.4 -12,-0.3 -1,-0.2 0.839 108.9 55.1 -64.1 -39.1 18.4 -0.4 -20.8 92 92 A L H X S+ 0 0 0 -4,-1.5 4,-3.5 1,-0.2 -1,-0.2 0.927 107.8 52.2 -54.8 -47.8 17.5 -2.4 -17.6 93 93 A F H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.3 5,-0.2 0.933 108.6 46.7 -56.7 -53.2 14.0 -1.1 -18.1 94 94 A W H X S+ 0 0 3 -4,-1.9 4,-2.6 1,-0.2 6,-0.4 0.974 114.2 51.5 -53.9 -46.3 13.8 -2.2 -21.7 95 95 A L H X S+ 0 0 2 -4,-3.4 4,-2.4 1,-0.2 -2,-0.3 0.913 109.3 48.4 -56.1 -46.2 15.1 -5.5 -20.5 96 96 A L H < S+ 0 0 9 -4,-3.5 -1,-0.2 1,-0.2 -2,-0.2 0.843 116.3 42.7 -64.6 -37.3 12.5 -5.9 -17.8 97 97 A V H < S+ 0 0 2 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.915 127.0 26.1 -72.5 -46.9 9.6 -5.1 -20.0 98 98 A T H < S- 0 0 7 -4,-2.6 -2,-0.2 2,-0.2 -3,-0.2 0.412 91.6-125.9 -98.8 -11.8 10.6 -7.1 -23.0 99 99 A G S < S+ 0 0 29 -4,-2.4 2,-0.4 -5,-0.3 -4,-0.1 0.416 78.1 103.0 77.7 -4.3 12.8 -9.9 -21.8 100 100 A Q S S- 0 0 105 -6,-0.4 -2,-0.2 -5,-0.2 -1,-0.2 -0.869 79.1-109.9-118.9 154.0 15.4 -8.9 -24.3 101 101 A I - 0 0 52 -2,-0.4 2,-0.1 -3,-0.1 -9,-0.1 -0.496 43.2-134.4 -71.7 123.2 18.7 -7.0 -24.2 102 102 A P - 0 0 5 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.475 7.1-118.8 -79.4 162.6 18.2 -3.7 -25.9 103 103 A T > - 0 0 76 -2,-0.1 4,-2.5 1,-0.1 3,-0.2 -0.509 31.7-110.8 -88.2 155.1 20.3 -2.0 -28.4 104 104 A G H > S+ 0 0 41 1,-0.2 4,-4.3 2,-0.2 5,-0.2 0.894 122.6 58.6 -55.7 -35.0 21.9 1.5 -27.5 105 105 A A H > S+ 0 0 71 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.925 107.1 44.9 -64.9 -35.7 19.5 2.9 -30.1 106 106 A Q H > S+ 0 0 35 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.874 113.1 52.3 -69.5 -37.4 16.6 1.4 -28.1 107 107 A V H X S+ 0 0 3 -4,-2.5 4,-1.5 1,-0.2 3,-0.3 0.953 102.6 55.8 -64.7 -40.5 18.1 2.7 -25.1 108 108 A S H X S+ 0 0 72 -4,-4.3 4,-2.2 1,-0.2 -1,-0.2 0.845 102.6 60.4 -58.9 -28.3 18.4 6.2 -26.5 109 109 A W H X S+ 0 0 25 -4,-1.3 4,-2.7 -5,-0.2 5,-0.3 0.941 100.3 50.0 -64.8 -48.7 14.7 6.1 -27.1 110 110 A L H X S+ 0 0 0 -4,-1.4 4,-3.7 -3,-0.3 5,-0.3 0.904 109.3 57.8 -56.2 -37.8 13.6 5.6 -23.4 111 111 A S H X S+ 0 0 11 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.988 111.2 36.7 -56.9 -63.0 15.9 8.5 -22.7 112 112 A K H X S+ 0 0 105 -4,-2.2 4,-3.6 2,-0.2 5,-0.2 0.947 119.2 52.1 -51.7 -49.0 14.2 11.0 -25.0 113 113 A E H X S+ 0 0 25 -4,-2.7 4,-1.9 1,-0.3 -1,-0.2 0.908 111.5 44.4 -55.3 -51.3 10.8 9.6 -24.1 114 114 A W H < S+ 0 0 2 -4,-3.7 4,-0.4 -5,-0.3 -1,-0.3 0.824 114.9 51.5 -68.0 -25.7 11.4 9.8 -20.5 115 115 A A H >< S+ 0 0 13 -4,-2.4 3,-0.9 -5,-0.3 -2,-0.3 0.912 107.7 50.9 -78.0 -32.3 12.8 13.3 -21.1 116 116 A K H 3< S+ 0 0 154 -4,-3.6 -2,-0.2 1,-0.2 -1,-0.2 0.833 109.4 50.9 -67.0 -38.0 9.7 14.3 -23.1 117 117 A R T 3< S+ 0 0 45 -4,-1.9 2,-0.7 -5,-0.2 -1,-0.2 0.413 78.8 117.1 -81.1 -6.2 7.3 13.2 -20.4 118 118 A A < + 0 0 21 -3,-0.9 2,-0.3 -4,-0.4 85,-0.1 -0.539 38.2 124.6 -73.9 109.7 8.9 15.0 -17.5 119 119 A A - 0 0 57 -2,-0.7 65,-0.0 58,-0.3 -2,-0.0 -0.973 43.8-144.4-167.4 143.0 6.6 17.5 -16.1 120 120 A L - 0 0 43 -2,-0.3 2,-0.2 64,-0.1 -2,-0.0 -0.969 20.4-125.6-115.4 137.2 5.0 18.5 -13.0 121 121 A P > - 0 0 19 0, 0.0 4,-2.1 0, 0.0 3,-0.4 -0.506 26.3-116.2 -75.9 145.8 1.6 19.9 -12.5 122 122 A S H > S+ 0 0 98 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.809 110.9 55.6 -49.2 -42.3 1.2 23.1 -10.6 123 123 A H H > S+ 0 0 84 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.920 108.5 49.1 -65.1 -37.5 -0.7 21.6 -7.6 124 124 A V H > S+ 0 0 0 -3,-0.4 4,-2.0 2,-0.2 -2,-0.2 0.927 109.5 49.7 -66.2 -45.6 2.0 19.1 -7.0 125 125 A V H X S+ 0 0 41 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.939 110.1 55.1 -54.9 -44.6 4.7 21.7 -7.0 126 126 A T H X S+ 0 0 71 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.884 106.4 47.5 -53.7 -56.1 2.7 23.7 -4.7 127 127 A M H < S+ 0 0 58 -4,-2.3 4,-0.4 2,-0.2 -1,-0.2 0.850 110.9 51.4 -55.6 -43.1 2.3 21.0 -2.1 128 128 A L H >< S+ 0 0 2 -4,-2.0 3,-1.9 1,-0.2 -2,-0.2 0.988 109.5 51.0 -62.9 -49.6 6.0 20.1 -2.2 129 129 A D H 3< S+ 0 0 86 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.794 112.3 46.9 -58.1 -30.2 6.9 23.9 -1.6 130 130 A N T 3< S+ 0 0 128 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.444 86.7 113.8 -93.2 -0.6 4.5 24.2 1.4 131 131 A F S < S- 0 0 48 -3,-1.9 2,-0.0 -4,-0.4 -3,-0.0 -0.526 70.1-112.0 -72.8 147.9 5.6 21.0 3.1 132 132 A P > - 0 0 66 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.332 16.1-124.8 -75.5 153.9 7.4 21.2 6.5 133 133 A T T 3 S+ 0 0 115 1,-0.3 -2,-0.0 59,-0.0 60,-0.0 0.536 110.0 62.1 -76.3 -4.3 11.1 20.3 6.8 134 134 A N T 3 S+ 0 0 141 2,-0.1 2,-0.6 3,-0.0 -1,-0.3 0.456 79.4 102.5 -96.8 1.7 10.2 17.8 9.6 135 135 A L S < S- 0 0 48 -3,-1.4 5,-0.1 1,-0.1 -4,-0.0 -0.748 85.1-113.3 -84.8 115.2 8.1 15.8 7.1 136 136 A H > - 0 0 46 -2,-0.6 4,-2.3 1,-0.1 3,-0.5 -0.170 17.5-119.5 -50.8 146.3 10.2 12.9 6.1 137 137 A P H > S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.840 114.7 51.6 -57.2 -36.2 11.5 12.7 2.5 138 138 A M H > S+ 0 0 5 251,-0.3 4,-2.6 2,-0.2 5,-0.2 0.864 109.2 52.6 -70.9 -33.2 9.6 9.4 1.9 139 139 A S H > S+ 0 0 57 -3,-0.5 4,-2.8 1,-0.2 5,-0.3 0.934 109.7 46.8 -64.0 -51.9 6.4 11.0 3.2 140 140 A Q H X S+ 0 0 4 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.873 113.3 49.7 -59.0 -38.9 6.7 13.9 0.9 141 141 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.977 113.1 46.1 -65.3 -51.7 7.5 11.6 -2.1 142 142 A S H X S+ 0 0 10 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.935 112.9 47.6 -57.1 -53.8 4.5 9.3 -1.4 143 143 A A H X S+ 0 0 35 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.925 112.9 52.7 -58.1 -36.7 2.0 12.2 -0.8 144 144 A A H X S+ 0 0 0 -4,-1.9 4,-0.8 -5,-0.3 -2,-0.2 0.893 110.6 44.1 -65.3 -42.6 3.3 13.8 -4.0 145 145 A I H >< S+ 0 0 0 -4,-2.3 3,-0.6 2,-0.2 4,-0.3 0.908 112.9 51.2 -70.6 -42.6 2.8 10.7 -6.2 146 146 A T H >< S+ 0 0 63 -4,-2.8 3,-1.7 1,-0.2 -2,-0.2 0.931 109.2 53.1 -54.6 -42.4 -0.6 10.0 -4.7 147 147 A A H >< S+ 0 0 25 -4,-2.3 3,-0.9 -5,-0.3 -1,-0.2 0.760 98.8 64.2 -68.6 -16.9 -1.4 13.6 -5.6 148 148 A L G X< S+ 0 0 0 -4,-0.8 3,-2.0 -3,-0.6 -1,-0.3 0.566 75.1 91.7 -79.3 -4.8 -0.3 13.1 -9.3 149 149 A N G X + 0 0 51 -3,-1.7 3,-2.6 1,-0.3 -1,-0.2 0.756 64.9 77.4 -68.3 -16.0 -3.1 10.6 -9.8 150 150 A S G < S+ 0 0 78 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.1 0.620 95.8 53.4 -60.5 -11.9 -5.4 13.5 -11.1 151 151 A E G < S+ 0 0 87 -3,-2.0 -1,-0.3 -4,-0.1 -2,-0.2 0.431 80.4 138.0-104.1 -0.7 -3.3 13.1 -14.2 152 152 A S <> - 0 0 5 -3,-2.6 4,-1.5 1,-0.1 5,-0.2 -0.289 38.3-166.3 -56.4 125.7 -3.9 9.4 -14.6 153 153 A N H > S+ 0 0 67 17,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.793 95.5 46.9 -81.4 -25.7 -4.5 8.1 -18.1 154 154 A F H > S+ 0 0 4 16,-0.4 4,-2.7 2,-0.2 5,-0.2 0.925 110.2 52.8 -80.9 -37.6 -5.7 4.8 -16.8 155 155 A A H > S+ 0 0 38 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.903 114.6 43.3 -62.2 -39.1 -8.0 6.5 -14.2 156 156 A R H X S+ 0 0 181 -4,-1.5 4,-1.3 2,-0.2 -1,-0.2 0.897 113.2 49.2 -72.8 -45.0 -9.5 8.5 -16.9 157 157 A A H X>S+ 0 0 8 -4,-1.7 5,-1.6 2,-0.2 4,-0.6 0.938 109.9 52.8 -61.8 -42.4 -9.9 5.7 -19.3 158 158 A Y H ><5S+ 0 0 122 -4,-2.7 3,-2.6 1,-0.3 -2,-0.2 0.963 107.2 51.3 -55.3 -60.1 -11.5 3.5 -16.6 159 159 A A H 3<5S+ 0 0 85 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.736 105.2 57.8 -50.7 -27.5 -14.1 6.1 -15.8 160 160 A E H 3<5S- 0 0 150 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.718 118.4-114.7 -79.9 -13.5 -14.8 6.3 -19.5 161 161 A G T <<5 - 0 0 61 -3,-2.6 -3,-0.2 -4,-0.6 -2,-0.1 0.716 43.6-177.4 96.0 20.8 -15.6 2.6 -19.5 162 162 A I < - 0 0 49 -5,-1.6 -1,-0.1 1,-0.1 5,-0.1 -0.194 37.1 -96.6 -55.2 148.5 -12.9 1.0 -21.7 163 163 A L > - 0 0 109 1,-0.1 3,-1.8 3,-0.1 4,-0.2 -0.277 34.1-117.2 -55.6 138.6 -13.1 -2.6 -22.4 164 164 A R G > S+ 0 0 186 1,-0.2 3,-1.7 2,-0.2 4,-0.3 0.808 106.9 72.0 -56.5 -23.3 -10.8 -4.6 -20.0 165 165 A T G 3 S+ 0 0 96 1,-0.3 -1,-0.2 2,-0.1 3,-0.2 0.784 96.0 52.6 -62.6 -24.4 -8.5 -5.9 -22.9 166 166 A K G X> S+ 0 0 95 -3,-1.8 4,-0.8 1,-0.2 3,-0.6 0.365 76.3 100.9 -93.0 3.2 -7.1 -2.5 -23.3 167 167 A Y H X> S+ 0 0 28 -3,-1.7 4,-2.0 -4,-0.2 3,-1.8 0.962 76.1 60.2 -50.9 -57.3 -6.0 -1.8 -19.6 168 168 A W H 3> S+ 0 0 21 -4,-0.3 4,-2.2 243,-0.3 -1,-0.2 0.840 98.4 61.1 -42.0 -35.9 -2.4 -2.6 -20.3 169 169 A E H <> S+ 0 0 51 -3,-0.6 4,-1.1 1,-0.2 -1,-0.3 0.874 109.1 38.3 -63.2 -36.0 -2.3 0.2 -22.8 170 170 A M H X S+ 0 0 15 -4,-1.7 4,-1.8 1,-0.2 3,-0.8 0.815 92.4 85.6 -81.1 -32.4 8.3 12.5 -13.5 182 182 A L H 3X S+ 0 0 0 -4,-2.5 4,-3.3 1,-0.3 5,-0.3 0.853 87.3 49.6 -40.4 -55.7 9.9 10.8 -10.6 183 183 A P H 3> S+ 0 0 2 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.907 108.8 53.2 -59.9 -34.0 13.3 12.5 -10.7 184 184 A C H <> S+ 0 0 10 -3,-0.8 4,-1.9 -4,-0.4 -2,-0.2 0.937 113.3 43.5 -62.9 -48.4 11.7 15.9 -10.9 185 185 A V H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.899 116.3 47.6 -58.6 -51.5 9.7 15.2 -7.8 186 186 A A H X S+ 0 0 0 -4,-3.3 4,-1.7 -5,-0.2 -2,-0.2 0.922 113.7 45.5 -60.2 -48.5 12.6 13.6 -6.0 187 187 A A H X S+ 0 0 0 -4,-2.9 4,-2.4 -5,-0.3 5,-0.2 0.876 108.4 58.3 -63.0 -36.1 15.0 16.4 -6.8 188 188 A K H X S+ 0 0 30 -4,-1.9 4,-2.5 -5,-0.3 -2,-0.2 0.907 107.3 47.6 -64.4 -36.2 12.4 19.0 -5.9 189 189 A I H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.892 113.1 48.2 -64.4 -45.5 12.2 17.5 -2.4 190 190 A Y H X>S+ 0 0 0 -4,-1.7 4,-3.2 2,-0.2 5,-0.6 0.876 113.3 47.3 -60.8 -46.7 16.0 17.4 -2.1 191 191 A R H X5S+ 0 0 43 -4,-2.4 4,-2.0 3,-0.2 7,-0.3 0.934 113.5 46.6 -66.7 -45.8 16.4 20.9 -3.2 192 192 A N H <5S+ 0 0 48 -4,-2.5 4,-0.2 -5,-0.2 -2,-0.2 0.859 122.3 36.3 -67.3 -37.3 13.6 22.3 -0.9 193 193 A L H <5S+ 0 0 32 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.793 135.6 18.0 -86.5 -37.7 15.0 20.4 2.1 194 194 A Y H <5S+ 0 0 67 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.650 131.0 36.8-112.7 -19.5 18.7 20.7 1.5 195 195 A R S >< - 0 0 53 -2,-0.1 3,-3.0 4,-0.1 8,-0.1 -0.962 3.0-148.8-108.7 107.6 17.7 18.1 -21.1 205 205 A S T 3 S+ 0 0 71 -2,-0.6 -90,-0.2 1,-0.3 -89,-0.1 0.687 94.4 60.3 -47.0 -25.1 16.4 16.0 -23.8 206 206 A K T 3 S+ 0 0 164 -91,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.636 90.7 80.1 -88.0 -10.4 19.8 15.0 -24.7 207 207 A L S < S- 0 0 36 -3,-3.0 2,-0.2 -96,-0.1 -92,-0.1 -0.504 82.6-107.1 -92.2 169.7 20.8 13.4 -21.5 208 208 A D > - 0 0 20 -2,-0.2 4,-2.6 1,-0.1 3,-0.3 -0.578 40.4-103.1 -82.4 149.7 20.2 10.1 -20.1 209 209 A W H > S+ 0 0 11 -2,-0.2 4,-1.5 1,-0.2 -1,-0.1 0.820 119.1 50.2 -38.8 -48.6 17.7 9.9 -17.2 210 210 A S H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.909 110.0 49.1 -62.1 -48.8 20.5 9.4 -14.5 211 211 A H H > S+ 0 0 49 -3,-0.3 4,-1.9 1,-0.2 -2,-0.2 0.908 110.3 50.1 -64.4 -37.9 22.5 12.4 -15.7 212 212 A N H X S+ 0 0 5 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.868 110.6 52.7 -69.4 -28.9 19.4 14.6 -15.7 213 213 A F H X S+ 0 0 1 -4,-1.5 4,-1.4 -5,-0.3 -2,-0.2 0.951 108.7 47.7 -65.5 -50.3 18.6 13.4 -12.2 214 214 A T H X>S+ 0 0 0 -4,-2.7 5,-2.5 1,-0.2 4,-1.0 0.871 111.6 50.8 -57.3 -41.4 22.2 14.3 -10.9 215 215 A N H <5S+ 0 0 70 -4,-1.9 3,-0.5 1,-0.2 -1,-0.2 0.921 110.1 48.5 -61.4 -50.3 22.0 17.7 -12.5 216 216 A M H <5S+ 0 0 4 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.756 112.5 50.4 -61.8 -24.9 18.6 18.4 -10.9 217 217 A L H <5S- 0 0 1 -4,-1.4 -1,-0.2 2,-0.1 -2,-0.2 0.620 118.0-119.6 -85.5 -19.1 20.2 17.2 -7.6 218 218 A G T <5 + 0 0 44 -4,-1.0 2,-0.5 -3,-0.5 -3,-0.2 0.595 62.5 142.0 94.2 12.1 23.0 19.6 -8.2 219 219 A Y < + 0 0 27 -5,-2.5 -1,-0.3 1,-0.1 -2,-0.1 -0.766 23.6 176.9 -91.7 132.8 25.9 17.2 -8.4 220 220 A T + 0 0 133 -2,-0.5 2,-0.2 -5,-0.0 -1,-0.1 0.686 39.7 118.8-104.1 -21.9 28.7 17.8 -10.9 221 221 A D >> - 0 0 77 1,-0.2 4,-1.3 162,-0.1 3,-1.0 -0.253 57.0-147.0 -54.6 118.4 31.1 15.0 -10.1 222 222 A A H 3> S+ 0 0 76 1,-0.3 4,-0.9 2,-0.2 3,-0.3 0.827 98.3 50.0 -51.8 -41.7 31.4 12.9 -13.2 223 223 A Q H 3> S+ 0 0 57 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.763 101.6 64.1 -74.4 -24.8 31.9 9.7 -11.1 224 224 A F H <> S+ 0 0 0 -3,-1.0 4,-2.7 2,-0.2 -1,-0.2 0.859 98.7 53.8 -62.9 -39.7 28.9 10.6 -9.1 225 225 A T H X S+ 0 0 10 -4,-1.3 4,-2.0 -3,-0.3 -1,-0.2 0.856 107.4 51.2 -59.7 -36.9 26.8 10.2 -12.3 226 226 A E H X S+ 0 0 15 -4,-0.9 4,-2.1 2,-0.2 5,-0.3 0.931 107.6 51.9 -67.9 -43.3 28.3 6.8 -12.7 227 227 A L H X S+ 0 0 2 -4,-2.1 4,-2.9 1,-0.2 -2,-0.2 0.938 109.4 50.2 -55.4 -55.6 27.3 5.9 -9.2 228 228 A M H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 5,-0.3 0.832 107.6 53.6 -49.3 -49.6 23.7 7.0 -9.9 229 229 A R H X S+ 0 0 23 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.901 114.8 40.2 -56.9 -43.6 23.5 4.9 -13.1 230 230 A L H X S+ 0 0 3 -4,-2.1 4,-3.6 2,-0.2 5,-0.3 0.913 115.6 53.1 -68.9 -47.7 24.5 1.7 -11.3 231 231 A Y H X S+ 0 0 3 -4,-2.9 4,-1.7 -5,-0.3 -2,-0.2 0.955 110.5 44.4 -52.7 -52.7 22.5 2.6 -8.2 232 232 A L H < S+ 0 0 0 -4,-3.0 4,-0.5 1,-0.2 -1,-0.2 0.800 116.2 49.6 -68.4 -29.0 19.3 3.1 -10.1 233 233 A T H >< S+ 0 0 3 -4,-1.2 3,-1.0 -5,-0.3 4,-0.3 0.955 112.3 43.5 -72.6 -53.7 19.9 0.0 -12.1 234 234 A I H 3< S+ 0 0 3 -4,-3.6 -2,-0.2 1,-0.2 3,-0.2 0.711 112.5 52.4 -70.4 -18.9 20.7 -2.4 -9.2 235 235 A H T 3< S+ 0 0 0 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.578 83.4 104.6 -86.8 -13.1 17.8 -1.1 -7.0 236 236 A S S < S- 0 0 0 -3,-1.0 166,-1.5 -4,-0.5 167,-0.4 0.786 88.1 -19.6 -26.0 -68.4 15.3 -1.7 -10.0 237 237 A D - 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