==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXO-ACID-LYASE 04-AUG-95 1CSR . 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) . 19833.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 311 71.5 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 . 11 2.5 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 . 13 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 214 49.2 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 0 2 1 2 3 1 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 . 3 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 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,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -35.6 11.1 3.8 -35.6 2 4 A T + 0 0 41 101,-0.1 2,-0.2 4,-0.0 3,-0.1 -0.825 360.0 160.4 -94.7 133.4 11.6 2.5 -32.1 3 5 A N > - 0 0 58 -2,-0.5 4,-1.5 1,-0.1 3,-0.5 -0.774 25.8-167.8-155.4 103.1 8.4 2.1 -30.2 4 6 A L H > S+ 0 0 0 -2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.841 91.7 62.5 -60.5 -35.2 8.2 -0.1 -27.1 5 7 A K H > S+ 0 0 50 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.905 104.2 46.4 -56.3 -43.2 4.4 0.1 -27.3 6 8 A D H > S+ 0 0 104 -3,-0.5 4,-1.0 2,-0.2 -1,-0.2 0.853 111.6 52.5 -68.5 -35.5 4.4 -1.7 -30.7 7 9 A V H >X S+ 0 0 43 -4,-1.5 4,-2.2 1,-0.2 3,-0.7 0.949 109.7 47.4 -65.2 -48.2 6.9 -4.3 -29.4 8 10 A L H 3X S+ 0 0 0 -4,-3.1 4,-3.2 1,-0.2 -2,-0.2 0.922 102.9 64.3 -58.0 -43.1 4.7 -5.1 -26.5 9 11 A A H 3< S+ 0 0 50 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.821 110.2 39.0 -51.5 -31.3 1.6 -5.3 -28.8 10 12 A S H X S+ 0 0 33 -4,-2.2 4,-1.8 1,-0.2 3,-1.0 0.930 99.5 65.0 -62.9 -50.6 4.6 -9.8 -27.3 12 14 A I H 3X S+ 0 0 8 -4,-3.2 4,-2.5 1,-0.3 5,-0.2 0.879 99.0 49.0 -42.3 -55.2 1.3 -9.8 -25.3 13 15 A P H 3> S+ 0 0 64 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.845 108.5 53.1 -62.9 -31.8 -0.7 -12.2 -27.4 14 16 A K H < S+ 0 0 100 -4,-3.7 3,-2.5 -5,-0.2 -3,-0.2 0.325 77.6 114.0-123.9 11.0 -1.2 -27.8 -15.1 27 29 A G T 3< S+ 0 0 54 -4,-2.1 -1,-0.1 1,-0.3 -3,-0.1 0.786 87.1 47.2 -52.9 -27.6 -3.4 -25.3 -13.3 28 30 A N T 3 S+ 0 0 142 -5,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.444 84.9 115.6 -95.7 2.2 -4.3 -28.0 -10.8 29 31 A T < - 0 0 72 -3,-2.5 2,-0.4 1,-0.1 -3,-0.1 -0.520 67.3-126.6 -73.8 133.9 -0.8 -29.1 -10.2 30 32 A A + 0 0 89 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 -0.710 26.8 178.9 -87.7 130.5 0.3 -28.5 -6.7 31 33 A V - 0 0 109 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.392 66.1 -19.2-103.8 -7.8 3.6 -26.5 -6.3 32 34 A G - 0 0 49 14,-0.1 2,-0.3 15,-0.0 -1,-0.2 -0.986 58.9-107.7 180.0-178.6 3.6 -26.5 -2.5 33 35 A Q - 0 0 170 -2,-0.3 2,-0.4 -3,-0.1 14,-0.1 -0.936 22.8-131.5-130.8 151.7 1.8 -26.9 0.8 34 36 A I - 0 0 117 -2,-0.3 2,-0.3 12,-0.1 3,-0.0 -0.920 24.9-170.9-108.7 131.2 0.8 -24.3 3.5 35 37 A T >> - 0 0 72 -2,-0.4 4,-1.6 1,-0.1 3,-0.5 -0.770 37.5-107.0-117.2 165.4 1.7 -25.0 7.2 36 38 A V H 3> S+ 0 0 73 -2,-0.3 4,-1.9 1,-0.3 3,-0.4 0.921 118.3 54.7 -54.7 -46.8 0.7 -23.3 10.3 37 39 A D H 3> S+ 0 0 131 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.835 102.7 55.0 -62.1 -31.5 4.1 -21.8 10.7 38 40 A M H <4>S+ 0 0 40 -3,-0.5 5,-1.8 1,-0.2 6,-0.5 0.870 108.4 49.7 -69.6 -32.2 4.1 -20.2 7.3 39 41 A S H ><5S+ 0 0 72 -4,-1.6 3,-0.6 -3,-0.4 -1,-0.2 0.849 113.8 44.1 -69.0 -37.4 0.9 -18.5 8.1 40 42 A Y H 3<5S+ 0 0 128 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.715 109.9 62.4 -76.6 -24.7 2.1 -17.1 11.3 41 43 A G T ><5S- 0 0 31 -4,-1.4 3,-1.4 -5,-0.3 -1,-0.2 -0.142 120.0 -93.0 -99.4 37.0 5.4 -16.2 9.7 42 44 A G T < 5S- 0 0 55 -3,-0.6 -3,-0.2 1,-0.3 3,-0.1 0.840 80.8 -63.8 56.4 37.7 4.5 -13.6 7.1 43 45 A M T > -A 61 0A 61 4,-1.7 4,-2.1 -2,-0.5 265,-0.2 -0.840 16.5-138.4 -97.7 127.3 17.7 -17.3 -6.1 58 60 A P T 4 S+ 0 0 50 0, 0.0 264,-3.9 0, 0.0 265,-0.7 0.802 103.3 27.9 -58.3 -28.6 18.4 -17.8 -2.3 59 61 A D T 4 S+ 0 0 87 262,-0.2 262,-0.0 263,-0.2 -3,-0.0 0.819 130.0 36.3 -95.6 -50.9 22.0 -18.7 -3.1 60 62 A E T 4 S- 0 0 134 1,-0.2 2,-0.1 265,-0.1 261,-0.0 0.672 98.0-136.9 -83.0 -21.0 22.7 -16.9 -6.4 61 63 A G E < -A 57 0A 0 -4,-2.1 -4,-1.7 264,-0.1 -1,-0.2 -0.444 49.1 -8.5 94.0-175.1 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 -0.293 49.0-166.2 -68.1 142.6 18.6 -11.8 -8.3 63 65 A R E -A 55 0A 87 -8,-1.8 -8,-2.1 5,-0.2 2,-0.8 -0.994 11.6-149.1-126.0 128.4 18.2 -12.5 -12.0 64 66 A F E > S-AB 54 67A 1 3,-2.9 3,-2.1 -2,-0.4 -10,-0.2 -0.893 83.1 -27.6-100.9 106.2 16.5 -9.9 -14.2 65 67 A R T 3 S- 0 0 65 -12,-1.0 -1,-0.2 -2,-0.8 -11,-0.1 0.864 131.9 -44.3 54.9 37.3 14.8 -11.7 -17.0 66 68 A G T 3 S+ 0 0 46 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.338 117.1 112.4 93.4 -10.7 17.3 -14.5 -16.6 67 69 A F B < -B 64 0A 56 -3,-2.1 -3,-2.9 4,-0.0 -1,-0.2 -0.874 55.7-142.2-107.0 131.8 20.5 -12.3 -16.3 68 70 A S > - 0 0 17 -2,-0.5 4,-2.4 -5,-0.2 5,-0.2 -0.212 35.9 -96.2 -75.6 167.3 22.5 -11.8 -13.2 69 71 A I H > S+ 0 0 10 -7,-0.5 4,-2.7 1,-0.2 5,-0.2 0.897 123.8 50.5 -52.5 -46.2 24.0 -8.5 -12.3 70 72 A P H > S+ 0 0 82 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.935 109.2 53.3 -62.1 -42.1 27.4 -9.1 -13.8 71 73 A E H > S+ 0 0 70 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.924 110.3 47.2 -58.6 -43.1 25.7 -10.2 -17.0 72 74 A C H X S+ 0 0 3 -4,-2.4 4,-3.0 2,-0.2 -1,-0.2 0.940 108.5 53.9 -63.9 -43.3 23.8 -6.9 -17.1 73 75 A Q H < S+ 0 0 43 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.910 116.5 41.3 -56.0 -39.6 26.9 -4.9 -16.4 74 76 A K H < S+ 0 0 163 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.860 123.2 33.8 -80.4 -34.7 28.4 -6.6 -19.3 75 77 A L H < S+ 0 0 77 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.783 93.2 92.1 -95.6 -26.6 25.5 -6.6 -21.7 76 78 A L S < S- 0 0 0 -4,-3.0 25,-0.1 -5,-0.3 14,-0.0 -0.446 83.3-101.4 -73.3 141.4 23.6 -3.4 -21.1 77 79 A P - 0 0 17 0, 0.0 9,-2.2 0, 0.0 2,-0.3 -0.185 39.8-152.8 -55.7 145.5 24.4 -0.2 -23.0 78 80 A K B -C 85 0B 72 7,-0.2 3,-0.1 1,-0.1 5,-0.0 -0.762 22.8 -88.0-118.8 168.5 26.5 2.3 -21.2 79 81 A A > - 0 0 15 5,-0.8 3,-2.5 -2,-0.3 2,-0.5 -0.231 62.1 -76.1 -68.4 161.9 26.8 6.0 -21.4 80 82 A G T 3 S+ 0 0 92 1,-0.3 -1,-0.2 3,-0.0 3,-0.1 -0.476 125.2 0.3 -64.7 114.5 29.3 7.5 -23.8 81 83 A G T 3 S+ 0 0 92 -2,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.365 112.8 132.6 86.4 -2.2 32.6 6.9 -22.1 82 84 A G < - 0 0 22 -3,-2.5 -1,-0.3 1,-0.1 -4,-0.1 -0.236 47.9-167.4 -80.2 167.7 30.7 5.2 -19.3 83 85 A E + 0 0 127 -3,-0.1 -1,-0.1 2,-0.1 -3,-0.0 0.513 66.4 84.0-122.6 -27.0 31.3 2.0 -17.5 84 86 A E S S- 0 0 15 1,-0.1 -5,-0.8 147,-0.0 2,-0.1 -0.663 84.1-107.7 -89.9 142.2 27.9 1.7 -15.6 85 87 A P B -C 78 0B 3 0, 0.0 -7,-0.2 0, 0.0 146,-0.2 -0.368 33.3-117.8 -66.5 139.2 24.8 0.3 -17.2 86 88 A L >> - 0 0 14 -9,-2.2 4,-1.1 1,-0.1 3,-0.8 -0.624 12.5-137.3 -78.7 135.9 22.1 2.8 -18.1 87 89 A P H 3> S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.824 100.6 69.0 -62.6 -28.3 18.8 2.2 -16.2 88 90 A E H 3> S+ 0 0 0 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.867 100.4 46.8 -55.1 -42.4 16.9 2.9 -19.3 89 91 A G H <> S+ 0 0 1 -3,-0.8 4,-2.6 2,-0.2 -1,-0.3 0.858 106.3 56.8 -74.6 -30.7 18.2 -0.3 -20.8 90 92 A L H X S+ 0 0 0 -4,-1.1 4,-2.7 2,-0.2 5,-0.2 0.971 106.7 51.3 -62.0 -45.0 17.4 -2.3 -17.7 91 93 A F H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 0.948 108.5 51.0 -53.3 -50.9 13.8 -1.1 -18.1 92 94 A W H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 6,-0.5 0.941 110.3 49.2 -54.6 -44.4 13.7 -2.3 -21.7 93 95 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.914 111.8 48.3 -63.5 -41.4 15.1 -5.7 -20.7 94 96 A L H < S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.907 116.0 44.4 -63.3 -44.2 12.5 -6.1 -17.9 95 97 A V H < S+ 0 0 1 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.887 129.8 20.9 -68.4 -45.4 9.7 -5.1 -20.1 96 98 A T H < S- 0 0 7 -4,-2.9 -2,-0.2 2,-0.3 -3,-0.2 0.634 91.4-128.3-101.8 -18.3 10.5 -7.1 -23.2 97 99 A G S < S+ 0 0 30 -4,-2.7 2,-0.4 -5,-0.5 -4,-0.2 0.524 76.9 107.9 80.9 4.6 12.8 -9.7 -21.8 98 100 A Q S S- 0 0 100 -6,-0.5 -1,-0.3 -5,-0.1 -2,-0.3 -0.929 77.1-112.5-119.8 148.0 15.3 -8.8 -24.5 99 101 A I - 0 0 54 -2,-0.4 2,-0.2 -3,-0.1 -9,-0.1 -0.527 43.2-131.6 -71.7 130.5 18.6 -6.9 -24.3 100 102 A P - 0 0 7 0, 0.0 -1,-0.1 0, 0.0 -11,-0.0 -0.501 6.4-118.1 -89.8 165.1 18.2 -3.6 -26.0 101 103 A T > - 0 0 56 -2,-0.2 4,-2.7 1,-0.1 5,-0.2 -0.352 30.4-111.1 -87.4 166.4 20.3 -1.8 -28.5 102 104 A P H > S+ 0 0 78 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.849 121.4 55.7 -71.3 -24.8 21.8 1.5 -27.8 103 105 A E H > S+ 0 0 125 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.911 108.1 47.3 -69.5 -41.2 19.5 3.0 -30.2 104 106 A Q H >> S+ 0 0 44 1,-0.2 4,-2.0 2,-0.2 3,-0.5 0.950 111.2 53.0 -61.9 -45.0 16.5 1.5 -28.3 105 107 A V H 3X S+ 0 0 3 -4,-2.7 4,-2.2 1,-0.3 -2,-0.2 0.903 105.7 51.9 -59.4 -44.4 18.1 2.8 -25.1 106 108 A S H 3X S+ 0 0 57 -4,-2.5 4,-2.1 1,-0.2 -1,-0.3 0.839 104.7 57.8 -69.1 -19.5 18.4 6.3 -26.4 107 109 A W H < S+ 0 0 12 -4,-1.8 3,-0.7 -5,-0.3 -2,-0.2 0.924 111.0 51.1 -75.0 -36.9 12.8 13.5 -21.1 114 116 A K H 3< S+ 0 0 117 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.843 111.4 47.3 -62.7 -39.1 9.8 14.4 -23.3 115 117 A R H 3< S+ 0 0 44 -4,-2.1 2,-0.5 -5,-0.2 -1,-0.2 0.455 81.3 111.2 -82.7 -8.7 7.3 13.2 -20.6 116 118 A A << + 0 0 20 -3,-0.7 2,-0.3 -4,-0.6 85,-0.1 -0.574 38.5 124.8 -74.1 116.1 8.8 14.9 -17.6 117 119 A A - 0 0 60 -2,-0.5 62,-0.0 58,-0.2 65,-0.0 -0.880 43.5-143.1-170.9 135.8 6.5 17.8 -16.3 118 120 A L - 0 0 43 -2,-0.3 2,-0.2 64,-0.0 -2,-0.0 -0.907 17.4-126.0-112.7 141.1 4.9 18.6 -13.0 119 121 A P >> - 0 0 21 0, 0.0 4,-1.8 0, 0.0 3,-0.8 -0.522 27.3-116.6 -78.9 146.3 1.5 20.1 -12.5 120 122 A S H 3> S+ 0 0 95 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.788 111.1 61.7 -54.8 -36.8 1.3 23.2 -10.3 121 123 A H H 3> S+ 0 0 80 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.925 106.4 46.8 -61.3 -39.6 -0.7 21.7 -7.6 122 124 A V H <> S+ 0 0 0 -3,-0.8 4,-2.1 1,-0.2 -2,-0.2 0.921 112.1 49.5 -68.7 -38.6 2.0 19.2 -7.0 123 125 A V H X S+ 0 0 44 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.939 110.8 50.4 -61.3 -43.0 4.7 21.9 -7.0 124 126 A T H X S+ 0 0 74 -4,-3.0 4,-0.8 1,-0.2 -1,-0.2 0.897 107.9 53.9 -59.3 -42.7 2.7 23.9 -4.6 125 127 A M H >X S+ 0 0 46 -4,-2.0 4,-1.1 -5,-0.2 3,-0.6 0.907 109.1 46.9 -59.8 -46.1 2.3 21.0 -2.3 126 128 A L H >< S+ 0 0 2 -4,-2.1 3,-0.7 1,-0.3 -1,-0.2 0.949 109.9 52.7 -65.8 -42.9 6.0 20.3 -2.1 127 129 A D H 3< S+ 0 0 82 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.671 110.2 49.4 -67.4 -15.5 6.9 23.8 -1.5 128 130 A N H << S+ 0 0 130 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.627 84.6 109.5-100.5 -13.3 4.5 24.1 1.4 129 131 A F S << S- 0 0 48 -4,-1.1 2,-0.1 -3,-0.7 -3,-0.0 -0.231 74.1-110.3 -60.8 146.6 5.5 20.9 3.2 130 132 A P > - 0 0 62 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.490 18.7-121.6 -78.1 152.3 7.3 21.4 6.5 131 133 A T T 3 S+ 0 0 116 1,-0.3 -2,-0.1 -2,-0.1 60,-0.0 0.769 110.6 61.6 -64.0 -26.0 11.0 20.5 6.8 132 134 A N T 3 S+ 0 0 143 2,-0.1 2,-0.6 3,-0.0 -1,-0.3 0.440 78.8 102.2 -81.2 2.6 10.3 18.0 9.5 133 135 A L S < S- 0 0 53 -3,-1.7 5,-0.1 1,-0.1 -4,-0.0 -0.779 84.9-110.8 -87.2 123.2 8.1 15.9 7.2 134 136 A H >> - 0 0 49 -2,-0.6 4,-2.7 1,-0.1 3,-0.8 -0.169 17.2-121.3 -55.0 141.7 10.2 12.9 6.1 135 137 A P H 3> S+ 0 0 5 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.853 112.4 52.3 -52.1 -41.7 11.4 12.7 2.5 136 138 A M H 3> S+ 0 0 2 253,-0.3 4,-2.6 1,-0.2 5,-0.2 0.826 109.9 50.2 -65.5 -32.0 9.7 9.4 1.9 137 139 A S H <> S+ 0 0 55 -3,-0.8 4,-2.4 2,-0.2 5,-0.2 0.900 110.0 48.5 -72.1 -44.3 6.4 10.9 3.2 138 140 A Q H X S+ 0 0 4 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.890 113.3 50.2 -62.9 -35.2 6.7 13.9 1.0 139 141 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.3 -2,-0.2 0.967 111.5 45.2 -65.2 -54.5 7.5 11.6 -2.0 140 142 A S H X S+ 0 0 5 -4,-2.6 4,-2.1 1,-0.2 5,-0.2 0.923 113.4 50.5 -56.0 -46.8 4.5 9.3 -1.4 141 143 A A H X S+ 0 0 38 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.951 109.9 50.6 -58.3 -47.5 2.1 12.2 -0.9 142 144 A A H X S+ 0 0 0 -4,-2.1 4,-0.9 -5,-0.2 -1,-0.2 0.881 109.6 49.4 -59.7 -39.2 3.3 13.8 -4.1 143 145 A I H < S+ 0 0 0 -4,-2.1 4,-0.3 2,-0.2 -1,-0.2 0.860 112.1 48.6 -66.6 -37.1 2.8 10.7 -6.2 144 146 A T H >< S+ 0 0 64 -4,-2.1 3,-2.2 1,-0.2 -2,-0.2 0.950 108.3 54.6 -64.9 -49.1 -0.7 10.2 -4.8 145 147 A A H >< S+ 0 0 26 -4,-2.9 3,-0.9 1,-0.3 -1,-0.2 0.734 100.5 62.7 -58.8 -22.8 -1.4 13.9 -5.6 146 148 A L G >< S+ 0 0 0 -4,-0.9 3,-2.4 1,-0.2 -1,-0.3 0.649 74.8 90.8 -79.8 -12.3 -0.3 13.2 -9.2 147 149 A N G X + 0 0 50 -3,-2.2 3,-1.9 -4,-0.3 -1,-0.2 0.703 64.8 80.7 -60.4 -11.5 -3.1 10.8 -9.8 148 150 A S G < S+ 0 0 70 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.1 0.746 95.1 49.5 -64.1 -15.2 -5.2 13.6 -11.0 149 151 A E G < S+ 0 0 72 -3,-2.4 -1,-0.3 -4,-0.1 -2,-0.2 0.484 79.8 138.4 -98.5 -3.2 -3.3 13.1 -14.3 150 152 A S <> - 0 0 3 -3,-1.9 4,-1.2 -4,-0.2 -3,-0.0 -0.160 37.5-165.9 -51.1 128.6 -3.8 9.4 -14.5 151 153 A N H > S+ 0 0 38 17,-0.2 4,-2.6 2,-0.2 5,-0.2 0.849 92.4 50.8 -81.8 -36.1 -4.5 8.3 -18.1 152 154 A F H > S+ 0 0 4 16,-0.4 4,-2.3 2,-0.2 5,-0.3 0.938 107.8 50.5 -67.1 -47.7 -5.6 4.9 -16.7 153 155 A A H > S+ 0 0 34 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.946 113.1 48.8 -54.7 -46.9 -7.9 6.3 -14.1 154 156 A R H X S+ 0 0 127 -4,-1.2 4,-0.9 1,-0.2 -2,-0.2 0.911 111.7 46.3 -63.2 -43.8 -9.5 8.5 -16.9 155 157 A A H <>S+ 0 0 10 -4,-2.6 5,-2.4 2,-0.2 4,-0.2 0.842 111.4 52.9 -70.4 -29.9 -10.0 5.6 -19.4 156 158 A Y H ><5S+ 0 0 127 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.947 107.3 50.7 -65.9 -48.1 -11.4 3.4 -16.7 157 159 A A H 3<5S+ 0 0 82 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.746 106.0 58.3 -60.3 -23.5 -13.9 6.0 -15.8 158 160 A E T 3<5S- 0 0 157 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.442 120.6-106.2 -85.7 -3.7 -14.8 6.2 -19.6 159 161 A G T < 5 - 0 0 60 -3,-2.0 -3,-0.2 -4,-0.2 -2,-0.1 0.696 49.4-176.0 89.2 19.0 -15.7 2.6 -19.7 160 162 A I < - 0 0 50 -5,-2.4 -1,-0.2 1,-0.1 2,-0.1 -0.081 35.3-102.7 -49.4 140.8 -12.7 1.2 -21.5 161 163 A N > - 0 0 103 1,-0.1 3,-1.9 3,-0.1 4,-0.2 -0.417 30.6-119.4 -64.0 142.5 -13.0 -2.5 -22.3 162 164 A R G > S+ 0 0 186 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.776 107.6 70.9 -55.4 -29.5 -10.8 -4.5 -19.9 163 165 A T G 3 S+ 0 0 107 1,-0.3 -1,-0.3 2,-0.1 3,-0.3 0.736 97.4 53.5 -61.6 -20.7 -8.6 -5.9 -22.8 164 166 A K G X> S+ 0 0 69 -3,-1.9 4,-0.9 1,-0.2 3,-0.7 0.380 74.4 103.2 -96.4 5.0 -7.1 -2.4 -23.2 165 167 A Y H X> S+ 0 0 32 -3,-1.6 4,-2.2 1,-0.2 3,-1.8 0.936 73.5 59.8 -51.0 -50.9 -6.0 -1.7 -19.7 166 168 A W H 3> S+ 0 0 23 245,-0.3 4,-3.0 1,-0.3 -1,-0.2 0.831 98.2 61.3 -47.1 -37.2 -2.3 -2.4 -20.4 167 169 A E H <> S+ 0 0 47 -3,-0.7 4,-1.1 1,-0.2 -1,-0.3 0.823 109.4 39.2 -62.7 -35.8 -2.2 0.4 -22.9 168 170 A F H X S+ 0 0 20 -4,-1.7 4,-2.0 1,-0.2 3,-0.9 0.799 90.7 84.6 -84.8 -24.0 8.4 12.5 -13.5 180 182 A L H 3X S+ 0 0 0 -4,-2.3 4,-3.5 1,-0.3 5,-0.3 0.859 87.9 51.2 -42.9 -52.2 10.0 10.8 -10.6 181 183 A P H 3> S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.840 109.0 51.2 -60.6 -34.8 13.3 12.5 -10.7 182 184 A C H <> S+ 0 0 7 -3,-0.9 4,-1.9 -4,-0.4 -2,-0.2 0.866 113.7 44.6 -71.2 -37.7 11.7 15.9 -10.8 183 185 A V H X S+ 0 0 1 -4,-2.0 4,-1.8 2,-0.2 5,-0.2 0.978 115.5 47.1 -65.7 -55.9 9.7 15.2 -7.8 184 186 A A H X S+ 0 0 0 -4,-3.5 4,-2.0 1,-0.2 -2,-0.2 0.909 114.5 47.4 -53.1 -44.3 12.6 13.6 -6.0 185 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 -5,-0.3 -1,-0.2 0.866 105.3 57.3 -70.9 -32.4 14.8 16.4 -6.8 186 188 A K H X S+ 0 0 25 -4,-1.9 4,-2.3 1,-0.2 5,-0.2 0.872 107.8 49.4 -64.8 -35.3 12.4 19.1 -5.8 187 189 A I H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 5,-0.4 0.944 109.1 52.4 -65.8 -45.6 12.3 17.6 -2.4 188 190 A Y H X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 5,-0.4 0.947 114.3 42.0 -56.6 -47.1 16.0 17.5 -2.1 189 191 A R H X S+ 0 0 38 -4,-2.2 4,-1.8 3,-0.2 7,-0.3 0.878 112.9 51.6 -70.2 -38.5 16.4 21.1 -3.0 190 192 A N H < S+ 0 0 41 -4,-2.3 4,-0.2 -5,-0.2 -1,-0.2 0.899 120.7 35.5 -67.8 -34.9 13.5 22.3 -0.9 191 193 A L H < S+ 0 0 33 -4,-2.4 -2,-0.2 -5,-0.2 3,-0.2 0.913 135.3 17.8 -85.6 -43.2 14.9 20.5 2.1 192 194 A Y H < S+ 0 0 65 -4,-3.1 -3,-0.2 -5,-0.4 -2,-0.2 0.602 130.1 35.3-110.3 -10.0 18.6 20.9 1.6 193 195 A R S >< S- 0 0 88 -4,-1.8 3,-2.0 -5,-0.4 -1,-0.1 -0.237 78.7-170.0-137.1 43.3 19.3 23.7 -0.9 194 196 A A T 3 + 0 0 85 1,-0.2 -4,-0.1 -4,-0.2 3,-0.1 -0.059 68.4 25.0 -41.5 121.2 16.5 26.1 0.0 195 197 A G T 3 S+ 0 0 88 1,-0.5 -1,-0.2 -6,-0.1 2,-0.2 0.193 100.1 101.0 105.3 -12.4 16.1 29.0 -2.4 196 198 A S < - 0 0 47 -3,-2.0 -1,-0.5 -7,-0.3 2,-0.3 -0.567 64.4-128.8 -98.3 167.0 17.6 27.2 -5.4 197 199 A S - 0 0 78 -2,-0.2 3,-0.1 -3,-0.1 -11,-0.0 -0.813 11.4-132.5-115.1 153.6 15.8 25.5 -8.4 198 200 A I - 0 0 26 -2,-0.3 18,-0.2 1,-0.2 2,-0.1 0.690 47.5-155.9 -80.3 -17.1 16.1 22.1 -10.0 199 201 A G - 0 0 49 2,-0.0 2,-0.2 15,-0.0 -1,-0.2 -0.393 25.8 -35.2 79.6-156.0 16.2 23.6 -13.4 200 202 A A - 0 0 87 -2,-0.1 2,-0.3 -3,-0.1 13,-0.0 -0.696 49.2-109.4-110.9 158.6 15.3 22.0 -16.7 201 203 A I - 0 0 49 -2,-0.2 2,-0.7 -85,-0.1 -2,-0.0 -0.640 24.5-141.5 -84.6 137.1 15.5 18.6 -18.3 202 204 A D > - 0 0 73 -2,-0.3 3,-2.2 4,-0.1 8,-0.1 -0.913 2.9-153.0-102.4 108.8 18.0 18.3 -21.2 203 205 A S T 3 S+ 0 0 68 -2,-0.7 -90,-0.2 1,-0.3 -1,-0.1 0.587 92.3 64.3 -59.1 -7.0 16.3 16.1 -23.8 204 206 A K T 3 S+ 0 0 144 -91,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.649 90.4 74.0 -94.3 -14.4 19.9 15.2 -24.7 205 207 A L S < S- 0 0 38 -3,-2.2 -92,-0.1 1,-0.1 2,-0.1 -0.545 82.5-102.8-100.0 166.9 21.0 13.4 -21.6 206 208 A D > - 0 0 18 -2,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.331 40.7-103.3 -77.6 165.2 20.2 10.1 -20.0 207 209 A W H > S+ 0 0 15 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.898 118.9 49.9 -55.4 -52.1 17.8 9.9 -17.1 208 210 A S H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.910 111.2 51.4 -56.8 -43.9 20.4 9.4 -14.4 209 211 A H H > S+ 0 0 51 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.919 108.2 48.2 -63.9 -44.8 22.3 12.4 -15.7 210 212 A N H X S+ 0 0 9 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.930 112.0 54.4 -62.7 -34.2 19.3 14.8 -15.8 211 213 A F H X S+ 0 0 1 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.965 107.4 46.3 -60.3 -54.3 18.6 13.5 -12.2 212 214 A T H X>S+ 0 0 0 -4,-2.7 5,-2.5 1,-0.2 4,-0.7 0.819 111.6 53.2 -60.7 -33.2 22.1 14.3 -10.8 213 215 A N H <5S+ 0 0 71 -4,-1.9 3,-0.3 -5,-0.2 -1,-0.2 0.896 109.5 47.1 -68.7 -41.7 22.0 17.7 -12.5 214 216 A M H <5S+ 0 0 3 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.871 110.6 53.1 -67.3 -30.4 18.7 18.5 -10.9 215 217 A L H <5S- 0 0 0 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.613 119.3-118.0 -74.3 -18.9 20.2 17.2 -7.5 216 218 A G T <5 + 0 0 45 -4,-0.7 2,-0.5 -3,-0.3 -3,-0.2 0.719 63.1 143.2 88.0 24.9 23.0 19.7 -8.2 217 219 A Y < + 0 0 24 -5,-2.5 -1,-0.2 1,-0.1 -2,-0.1 -0.841 25.8 179.6-102.2 128.4 26.0 17.3 -8.4 218 220 A T + 0 0 137 -2,-0.5 -1,-0.1 4,-0.0 5,-0.1 0.763 44.9 109.6 -97.2 -31.0 28.8 17.9 -10.9 219 221 A D >> - 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