==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 19-MAR-01 1IOM . COMPND 2 MOLECULE: CITRATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR E.KANAMORI,T.KOUYAMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS IN . 374 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17892.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 69.0 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 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 1 0.3 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 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 183 48.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.1 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 0 0 2 0 0 3 1 1 3 2 1 0 1 0 0 0 0 0 1 0 0 1 0 0 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 . 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 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 V 0 0 131 0, 0.0 2,-1.4 0, 0.0 357,-0.0 0.000 360.0 360.0 360.0 121.1 -41.4 -38.5 -7.6 2 4 A A > - 0 0 54 3,-0.0 3,-2.5 2,-0.0 6,-0.1 -0.670 360.0-146.4 -91.8 82.2 -41.7 -36.4 -4.5 3 5 A R G > S- 0 0 206 -2,-1.4 3,-2.1 1,-0.3 0, 0.0 -0.204 79.7 -1.6 -51.1 131.0 -41.6 -32.9 -6.1 4 6 A G G 3 S- 0 0 82 1,-0.3 -1,-0.3 3,-0.1 3,-0.1 0.632 115.3 -86.5 60.7 14.4 -39.9 -30.3 -4.0 5 7 A L G X S+ 0 0 87 -3,-2.5 3,-1.9 1,-0.2 -1,-0.3 0.735 74.3 177.1 57.3 22.6 -39.4 -33.1 -1.4 6 8 A E T < + 0 0 76 -3,-2.1 -1,-0.2 1,-0.3 3,-0.1 -0.364 64.8 5.6 -61.0 129.0 -42.9 -32.1 -0.2 7 9 A G T 3 S+ 0 0 82 1,-0.3 2,-0.4 -3,-0.1 -1,-0.3 0.386 97.2 133.6 79.0 -5.0 -44.1 -34.3 2.6 8 10 A V < - 0 0 65 -3,-1.9 2,-0.6 -6,-0.1 -1,-0.3 -0.666 40.5-161.9 -83.8 129.1 -40.7 -36.1 2.8 9 11 A L + 0 0 165 -2,-0.4 3,-0.1 1,-0.1 -3,-0.0 -0.957 15.3 170.4-109.1 121.5 -39.3 -36.6 6.2 10 12 A F + 0 0 73 -2,-0.6 2,-0.3 1,-0.1 -1,-0.1 0.563 60.0 5.6-109.8 -10.8 -35.5 -37.4 6.0 11 13 A T S S- 0 0 33 339,-0.0 2,-0.3 2,-0.0 -1,-0.1 -0.910 71.4-103.0-157.1-179.9 -34.4 -37.2 9.6 12 14 A E - 0 0 163 -2,-0.3 2,-0.3 334,-0.1 337,-0.1 -0.890 33.6-177.2-115.7 149.1 -35.6 -36.8 13.3 13 15 A S - 0 0 51 -2,-0.3 329,-0.0 1,-0.1 -2,-0.0 -0.993 29.7-172.0-147.4 152.2 -35.3 -33.7 15.4 14 16 A R S S+ 0 0 143 -2,-0.3 14,-0.2 3,-0.0 3,-0.1 0.382 74.7 83.9-116.5 -5.7 -36.0 -32.4 18.9 15 17 A M S S+ 0 0 1 1,-0.2 13,-3.4 13,-0.1 2,-0.5 0.956 90.0 23.5 -67.3 -58.1 -35.2 -28.7 18.1 16 18 A C E -A 27 0A 27 11,-0.2 2,-0.6 12,-0.1 -1,-0.2 -0.944 53.0-168.4-127.4 122.6 -38.3 -27.1 16.6 17 19 A Y E -A 26 0A 121 9,-1.2 9,-2.3 -2,-0.5 2,-0.5 -0.910 14.1-175.4-104.3 123.5 -41.9 -28.0 16.9 18 20 A I E +A 25 0A 60 -2,-0.6 2,-0.5 7,-0.2 7,-0.2 -0.980 16.0 174.9-124.0 123.6 -44.2 -26.1 14.5 19 21 A D E >> +A 24 0A 25 5,-2.7 5,-2.2 -2,-0.5 4,-1.1 -0.822 5.5 176.4-124.2 86.5 -48.0 -26.4 14.4 20 22 A G T 45S+ 0 0 10 -2,-0.5 240,-1.1 1,-0.2 241,-0.8 0.867 77.1 57.4 -59.6 -38.9 -49.0 -23.8 11.8 21 23 A Q T 45S+ 0 0 124 1,-0.2 -1,-0.2 238,-0.2 241,-0.1 0.873 118.4 31.3 -60.8 -39.0 -52.7 -24.7 12.0 22 24 A Q T 45S- 0 0 111 -3,-0.3 -1,-0.2 2,-0.1 -2,-0.2 0.413 110.7-114.5-101.6 0.8 -52.8 -24.0 15.8 23 25 A G T <5 + 0 0 1 -4,-1.1 2,-0.4 -3,-0.4 -3,-0.2 0.903 62.6 146.6 69.7 42.8 -50.2 -21.2 15.9 24 26 A K E < +A 19 0A 68 -5,-2.2 -5,-2.7 7,-0.0 2,-0.3 -0.928 19.9 170.4-116.9 137.7 -47.5 -23.0 18.0 25 27 A L E -A 18 0A 0 -2,-0.4 7,-2.8 -7,-0.2 2,-0.3 -0.946 9.6-178.1-144.4 118.1 -43.8 -22.7 17.7 26 28 A Y E -AB 17 31A 62 -9,-2.3 -9,-1.2 -2,-0.3 2,-0.6 -0.902 22.0-151.1-120.5 151.2 -41.4 -24.2 20.3 27 29 A Y E > S-AB 16 30A 0 3,-2.3 3,-2.1 -2,-0.3 -11,-0.2 -0.984 92.9 -22.0-117.5 112.2 -37.6 -24.2 20.7 28 30 A Y T 3 S- 0 0 47 -13,-3.4 -1,-0.1 -2,-0.6 -12,-0.1 0.879 131.3 -48.7 48.8 43.8 -36.7 -27.4 22.5 29 31 A G T 3 S+ 0 0 52 -14,-0.3 -1,-0.3 1,-0.2 -13,-0.1 0.255 113.3 117.0 86.3 -11.9 -40.3 -27.6 23.8 30 32 A I E < S-B 27 0A 43 -3,-2.1 -3,-2.3 1,-0.1 -1,-0.2 -0.771 71.2-110.7 -94.9 129.8 -40.5 -24.0 25.1 31 33 A P E >> -B 26 0A 45 0, 0.0 4,-1.6 0, 0.0 3,-0.7 -0.292 18.4-133.2 -58.1 135.1 -43.1 -21.7 23.5 32 34 A I H 3> S+ 0 0 0 -7,-2.8 4,-3.0 1,-0.2 5,-0.3 0.831 103.7 62.1 -59.1 -33.2 -41.5 -18.9 21.4 33 35 A Q H 3> S+ 0 0 65 -8,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.887 104.2 48.8 -61.6 -37.5 -43.8 -16.3 23.0 34 36 A E H <> S+ 0 0 86 -3,-0.7 4,-2.9 2,-0.2 5,-0.4 0.921 113.9 45.2 -66.8 -45.6 -42.2 -17.0 26.4 35 37 A L H X S+ 0 0 7 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.927 111.6 51.1 -65.0 -46.5 -38.6 -16.8 25.1 36 38 A A H < S+ 0 0 0 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.884 119.3 37.6 -60.1 -37.8 -39.2 -13.6 23.1 37 39 A E H < S+ 0 0 119 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.907 132.9 20.2 -81.4 -43.6 -40.7 -11.9 26.1 38 40 A K H < S+ 0 0 135 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.642 110.9 67.8-104.5 -17.9 -38.5 -13.3 28.9 39 41 A S < - 0 0 9 -4,-2.4 2,-0.3 -5,-0.4 138,-0.1 -0.047 65.7-131.5 -92.3-166.1 -35.3 -14.6 27.4 40 42 A S > - 0 0 29 1,-0.1 4,-2.9 137,-0.0 5,-0.3 -0.929 31.3-106.3-141.0 161.1 -32.3 -13.0 25.6 41 43 A F H > S+ 0 0 0 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.904 122.5 52.0 -59.7 -37.0 -30.6 -13.9 22.4 42 44 A E H > S+ 0 0 10 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.940 112.8 42.7 -63.1 -47.8 -27.7 -15.3 24.4 43 45 A E H > S+ 0 0 45 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.895 115.4 48.5 -66.3 -41.5 -30.0 -17.5 26.6 44 46 A T H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.864 110.5 52.4 -67.0 -34.8 -32.1 -18.6 23.6 45 47 A T H X S+ 0 0 0 -4,-2.2 4,-1.7 -5,-0.3 5,-0.2 0.927 107.3 51.7 -66.3 -42.3 -28.9 -19.4 21.7 46 48 A F H X S+ 0 0 8 -4,-2.3 4,-3.0 1,-0.2 3,-0.4 0.943 110.1 50.4 -57.4 -45.7 -27.7 -21.5 24.7 47 49 A L H X S+ 0 0 1 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.908 109.3 50.1 -57.8 -45.4 -31.0 -23.4 24.5 48 50 A L H < S+ 0 0 1 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.751 118.9 37.7 -67.7 -24.7 -30.7 -24.0 20.8 49 51 A L H < S+ 0 0 7 -4,-1.7 -2,-0.2 -3,-0.4 -1,-0.2 0.784 127.3 31.6 -96.2 -32.2 -27.2 -25.4 21.2 50 52 A H H < S- 0 0 78 -4,-3.0 -3,-0.2 2,-0.3 -2,-0.2 0.579 96.8-124.8-102.9 -14.6 -27.5 -27.3 24.4 51 53 A G S < S+ 0 0 29 -4,-2.2 2,-0.3 -5,-0.4 -4,-0.2 0.515 82.9 60.3 83.4 3.8 -31.1 -28.4 24.4 52 54 A R S S- 0 0 101 -6,-0.4 -2,-0.3 -5,-0.1 -1,-0.2 -0.978 91.6 -87.5-155.6 162.4 -32.0 -26.9 27.7 53 55 A L - 0 0 79 -2,-0.3 2,-0.2 1,-0.1 -9,-0.1 -0.470 49.8-114.8 -73.0 146.8 -32.1 -23.5 29.5 54 56 A P - 0 0 16 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.485 20.9-117.6 -83.0 152.2 -28.8 -22.5 31.2 55 57 A R > - 0 0 157 -2,-0.2 4,-2.7 1,-0.1 5,-0.2 -0.415 41.7 -94.9 -78.8 165.6 -28.3 -22.1 34.9 56 58 A R H > S+ 0 0 205 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.911 125.9 43.8 -48.0 -54.0 -27.4 -18.6 36.1 57 59 A Q H > S+ 0 0 69 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.901 113.2 52.3 -61.6 -41.6 -23.6 -19.3 36.2 58 60 A E H > S+ 0 0 40 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.910 110.3 48.4 -60.7 -43.6 -23.7 -21.0 32.8 59 61 A L H X S+ 0 0 38 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.911 109.9 51.1 -64.6 -43.6 -25.6 -18.1 31.2 60 62 A E H X S+ 0 0 119 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.938 115.4 42.1 -59.4 -47.2 -23.1 -15.5 32.6 61 63 A E H X S+ 0 0 131 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.880 114.5 51.4 -67.6 -38.5 -20.2 -17.5 31.2 62 64 A F H X S+ 0 0 10 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.924 110.7 47.4 -64.6 -46.4 -21.9 -18.2 27.9 63 65 A S H X S+ 0 0 29 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.877 113.8 48.5 -63.1 -37.2 -22.8 -14.6 27.3 64 66 A A H X S+ 0 0 30 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.874 107.9 54.8 -70.2 -37.4 -19.2 -13.6 28.2 65 67 A A H X S+ 0 0 16 -4,-2.3 4,-0.8 2,-0.2 -2,-0.2 0.911 111.3 44.5 -62.4 -43.2 -17.8 -16.2 25.9 66 68 A L H >< S+ 0 0 0 -4,-2.1 3,-1.0 1,-0.2 4,-0.4 0.931 110.7 54.9 -66.5 -44.3 -19.8 -14.8 23.0 67 69 A A H >< S+ 0 0 7 -4,-2.3 3,-1.2 1,-0.3 4,-0.4 0.886 105.0 52.4 -56.2 -42.3 -18.9 -11.2 23.9 68 70 A R H 3< S+ 0 0 161 -4,-2.3 -1,-0.3 1,-0.2 3,-0.2 0.731 109.5 51.5 -66.8 -22.3 -15.2 -12.0 23.8 69 71 A R T << S+ 0 0 72 -3,-1.0 -1,-0.2 -4,-0.8 -2,-0.2 0.399 81.8 92.6 -96.5 1.8 -15.6 -13.5 20.3 70 72 A R < + 0 0 4 -3,-1.2 -1,-0.2 -4,-0.4 58,-0.1 0.889 64.2 90.1 -63.4 -41.3 -17.5 -10.6 18.7 71 73 A A S S- 0 0 55 -4,-0.4 54,-0.1 -3,-0.2 3,-0.1 -0.319 72.6-135.7 -63.4 135.9 -14.4 -8.8 17.3 72 74 A L - 0 0 14 1,-0.1 -1,-0.1 53,-0.1 -2,-0.1 -0.580 30.0 -94.9 -88.9 151.7 -13.3 -9.8 13.8 73 75 A P >> - 0 0 42 0, 0.0 4,-2.1 0, 0.0 3,-0.6 -0.367 29.8-121.0 -66.3 146.5 -9.6 -10.4 13.0 74 76 A A H 3> S+ 0 0 80 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.850 111.8 62.9 -55.2 -35.6 -7.7 -7.5 11.6 75 77 A H H 3> S+ 0 0 112 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.924 107.4 41.9 -56.4 -45.7 -7.0 -9.5 8.5 76 78 A L H <> S+ 0 0 0 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.900 111.4 53.7 -70.5 -41.5 -10.7 -9.7 7.7 77 79 A L H X S+ 0 0 62 -4,-2.1 4,-0.7 1,-0.2 -1,-0.2 0.873 109.2 51.3 -61.0 -34.8 -11.4 -6.1 8.6 78 80 A E H >< S+ 0 0 112 -4,-2.4 3,-1.2 -5,-0.2 4,-0.4 0.933 108.2 50.8 -67.1 -44.8 -8.7 -5.1 6.1 79 81 A S H >X S+ 0 0 31 -4,-1.9 3,-1.8 1,-0.3 4,-0.9 0.871 99.6 65.6 -60.0 -37.3 -10.2 -7.3 3.4 80 82 A F H 3< S+ 0 0 3 -4,-2.3 3,-0.3 1,-0.3 -1,-0.3 0.780 86.3 72.4 -55.9 -28.6 -13.6 -5.6 4.0 81 83 A K T << S+ 0 0 125 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.800 106.5 34.7 -59.4 -29.0 -12.1 -2.4 2.7 82 84 A R T <4 S+ 0 0 221 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.2 0.541 84.8 116.2-103.5 -9.5 -12.0 -3.7 -0.8 83 85 A Y S < S- 0 0 32 -4,-0.9 2,-0.1 -3,-0.3 9,-0.0 -0.416 88.2 -93.3 -56.9 129.6 -15.2 -5.8 -0.8 84 86 A P > - 0 0 83 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.269 32.3-154.7 -52.0 116.7 -17.4 -4.1 -3.3 85 87 A V T 3 S+ 0 0 79 1,-0.3 -2,-0.1 -4,-0.1 7,-0.1 0.730 93.6 59.7 -66.1 -20.8 -19.5 -1.6 -1.4 86 88 A S T 3 S+ 0 0 109 2,-0.1 -1,-0.3 3,-0.0 -3,-0.0 0.563 86.0 108.7 -83.2 -10.4 -22.1 -1.8 -4.1 87 89 A A S < S- 0 0 32 -3,-1.5 5,-0.1 1,-0.1 -4,-0.0 -0.261 84.8 -87.3 -71.8 155.8 -22.6 -5.6 -3.6 88 90 A H >> - 0 0 78 1,-0.1 4,-1.7 2,-0.1 3,-1.2 -0.355 36.8-127.4 -57.4 131.2 -25.6 -7.3 -2.1 89 91 A P H 3> S+ 0 0 1 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.815 110.1 55.9 -55.6 -30.7 -25.1 -7.4 1.7 90 92 A M H 3> S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.803 105.4 51.5 -72.8 -25.6 -25.8 -11.2 1.7 91 93 A S H <> S+ 0 0 19 -3,-1.2 4,-2.3 2,-0.2 -1,-0.2 0.839 108.5 51.9 -75.5 -32.8 -22.9 -11.6 -0.8 92 94 A F H X S+ 0 0 8 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.946 113.4 44.1 -64.7 -48.1 -20.7 -9.6 1.5 93 95 A L H X S+ 0 0 2 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.918 111.3 53.8 -62.9 -44.7 -21.7 -11.9 4.4 94 96 A R H X S+ 0 0 95 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.926 113.8 42.3 -54.9 -48.4 -21.3 -15.0 2.2 95 97 A T H X S+ 0 0 57 -4,-2.3 4,-3.1 1,-0.2 5,-0.3 0.900 111.2 55.4 -68.3 -41.2 -17.7 -13.9 1.3 96 98 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.911 109.3 46.1 -59.4 -45.2 -16.9 -12.9 4.8 97 99 A V H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.934 114.9 47.9 -64.3 -44.4 -17.8 -16.2 6.3 98 100 A S H X S+ 0 0 60 -4,-1.8 4,-1.0 -5,-0.3 -2,-0.2 0.927 114.9 43.9 -62.2 -46.9 -15.8 -18.0 3.6 99 101 A E H >X S+ 0 0 29 -4,-3.1 4,-0.7 1,-0.2 3,-0.6 0.899 109.7 57.2 -66.5 -39.2 -12.7 -15.9 3.9 100 102 A F H >< S+ 0 0 16 -4,-2.6 3,-1.4 -5,-0.3 4,-0.4 0.895 100.3 58.8 -58.0 -40.8 -12.9 -16.1 7.7 101 103 A G H >< S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.3 -1,-0.3 0.853 96.5 61.7 -58.0 -34.8 -12.8 -19.9 7.5 102 104 A M H << S+ 0 0 139 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.749 98.8 57.6 -64.2 -22.1 -9.4 -19.6 5.6 103 105 A L T << S+ 0 0 66 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.555 82.8 99.3 -84.6 -8.3 -8.0 -17.9 8.7 104 106 A D X - 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0 0 105 -5,-2.9 -1,-0.3 -6,-0.2 -2,-0.1 -0.627 66.2 -98.4-113.8 173.1 -17.8 4.9 7.7 141 143 A E - 0 0 131 -2,-0.2 -1,-0.0 -3,-0.1 -3,-0.0 -0.679 40.8-103.2 -93.1 143.8 -15.4 2.7 9.7 142 144 A P - 0 0 34 0, 0.0 -1,-0.1 0, 0.0 -10,-0.1 -0.314 39.8-124.7 -60.6 150.7 -16.5 -0.5 11.4 143 145 A I - 0 0 24 15,-0.4 3,-0.1 -15,-0.1 -11,-0.1 -0.871 17.2-116.7-106.0 127.5 -16.9 -0.1 15.1 144 146 A P - 0 0 100 0, 0.0 -73,-0.0 0, 0.0 -1,-0.0 -0.297 42.9-101.5 -57.8 138.7 -15.1 -2.3 17.6 145 147 A P - 0 0 32 0, 0.0 2,-0.7 0, 0.0 -74,-0.1 -0.241 22.4-135.0 -63.2 150.9 -17.5 -4.3 19.8 146 148 A R > - 0 0 67 4,-0.1 3,-1.6 1,-0.1 8,-0.1 -0.931 11.3-161.3-107.3 105.8 -18.3 -3.2 23.3 147 149 A E T 3 S+ 0 0 120 -2,-0.7 -1,-0.1 1,-0.3 -80,-0.1 0.684 85.6 66.6 -61.6 -18.8 -18.2 -6.3 25.5 148 150 A D T 3 S+ 0 0 113 -81,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.696 91.1 77.9 -76.5 -18.2 -20.3 -4.7 28.2 149 151 A L S < S- 0 0 16 -3,-1.6 14,-0.0 1,-0.1 0, 0.0 -0.558 90.1-105.7 -90.1 156.0 -23.3 -4.5 25.9 150 152 A S > - 0 0 46 -2,-0.2 4,-3.0 1,-0.1 5,-0.3 -0.230 38.3-100.5 -70.6 168.7 -25.6 -7.4 25.2 151 153 A H H > S+ 0 0 1 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.933 124.9 43.0 -57.1 -46.3 -25.3 -9.1 21.8 152 154 A A H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.907 115.7 46.5 -67.3 -44.8 -28.4 -7.2 20.6 153 155 A A H > S+ 0 0 9 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.901 113.8 49.3 -65.8 -40.3 -27.5 -3.9 22.1 154 156 A N H X S+ 0 0 1 -4,-3.0 4,-3.0 2,-0.2 5,-0.2 0.832 105.3 57.8 -68.3 -32.7 -23.9 -4.2 20.7 155 157 A F H X S+ 0 0 0 -4,-1.7 4,-1.8 -5,-0.3 -1,-0.2 0.946 110.6 43.2 -62.0 -45.9 -25.3 -5.0 17.3 156 158 A L H X S+ 0 0 1 -4,-1.8 4,-2.9 2,-0.2 6,-0.4 0.905 113.4 52.5 -65.0 -42.0 -27.2 -1.8 17.2 157 159 A Y H X S+ 0 0 51 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.927 112.2 43.9 -59.9 -47.2 -24.2 0.1 18.7 158 160 A M H < S+ 0 0 2 -4,-3.0 -15,-0.4 1,-0.2 -1,-0.2 0.808 117.8 46.5 -69.3 -29.2 -21.8 -1.2 16.0 159 161 A A H < S+ 0 0 0 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.865 126.3 24.8 -80.6 -37.0 -24.4 -0.6 13.3 160 162 A N H < S- 0 0 48 -4,-2.9 -2,-0.2 2,-0.3 -3,-0.2 0.564 95.0-122.7-107.6 -11.6 -25.4 2.9 14.3 161 163 A G S < S+ 0 0 32 -4,-2.3 2,-0.3 -5,-0.3 -4,-0.1 0.561 84.1 84.8 81.0 6.5 -22.5 4.4 16.2 162 164 A V S S- 0 0 94 -6,-0.4 -2,-0.3 -5,-0.2 -1,-0.2 -0.998 84.9-107.4-142.7 143.3 -24.6 5.0 19.2 163 165 A E - 0 0 109 -2,-0.3 -9,-0.1 -3,-0.1 -10,-0.1 -0.520 42.5-125.6 -69.3 129.2 -25.7 2.9 22.2 164 166 A P - 0 0 13 0, 0.0 -1,-0.1 0, 0.0 -7,-0.0 -0.261 22.4-102.8 -73.4 163.3 -29.4 2.1 21.9 165 167 A S > - 0 0 18 1,-0.1 4,-2.5 111,-0.0 5,-0.2 -0.344 37.4-104.6 -76.6 165.5 -32.0 2.8 24.6 166 168 A P H > S+ 0 0 97 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.893 123.6 53.7 -59.7 -36.2 -33.1 -0.2 26.7 167 169 A E H > S+ 0 0 68 2,-0.2 4,-1.8 1,-0.2 109,-0.2 0.903 110.1 45.0 -64.2 -43.3 -36.3 -0.2 24.7 168 170 A Q H > S+ 0 0 41 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.898 113.4 50.4 -68.5 -40.6 -34.5 -0.4 21.4 169 171 A A H X S+ 0 0 16 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.909 110.6 49.3 -63.9 -42.2 -32.1 -3.1 22.6 170 172 A R H X S+ 0 0 61 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.870 109.5 53.2 -64.9 -37.0 -35.0 -5.2 23.9 171 173 A L H X S+ 0 0 2 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.932 113.3 41.3 -64.2 -47.0 -36.8 -4.8 20.6 172 174 A M H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.899 113.1 54.6 -68.0 -39.8 -33.8 -6.1 18.6 173 175 A D H X S+ 0 0 12 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.938 110.7 45.6 -58.6 -46.5 -33.1 -8.8 21.2 174 176 A A H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.911 110.1 54.5 -63.3 -42.2 -36.7 -10.0 20.8 175 177 A A H X S+ 0 0 0 -4,-2.2 4,-1.1 1,-0.2 -1,-0.2 0.911 109.9 47.2 -58.9 -42.4 -36.5 -9.9 17.0 176 178 A L H >X S+ 0 0 0 -4,-2.5 4,-0.8 2,-0.2 3,-0.6 0.932 112.1 48.9 -65.9 -45.1 -33.3 -12.0 17.1 177 179 A I H >< S+ 0 0 0 -4,-2.3 3,-0.9 1,-0.2 4,-0.4 0.934 109.6 54.1 -58.0 -45.5 -34.9 -14.6 19.4 178 180 A L H 3< S+ 0 0 0 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.729 117.3 34.9 -62.0 -26.1 -38.0 -14.7 17.2 179 181 A H H << S+ 0 0 3 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.343 87.9 100.2-111.4 5.3 -36.0 -15.5 14.1 180 182 A A S << S+ 0 0 0 -3,-0.9 158,-1.1 -4,-0.8 2,-0.3 0.797 92.0 10.3 -62.5 -30.1 -33.3 -17.7 15.6 181 183 A E + 0 0 0 -4,-0.4 -1,-0.2 -3,-0.1 155,-0.0 -0.998 47.8 162.0-154.0 143.8 -34.9 -21.0 14.6 182 184 A H - 0 0 27 1,-0.4 3,-0.2 -2,-0.3 6,-0.1 -0.093 51.2-106.7-157.7 50.5 -37.6 -22.4 12.4 183 185 A G S S- 0 0 5 1,-0.2 2,-1.3 5,-0.0 -1,-0.4 -0.191 80.2 -14.0 63.2-149.6 -37.2 -26.1 11.7 184 186 A F S S+ 0 0 76 -168,-0.1 -1,-0.2 4,-0.1 2,-0.0 -0.397 80.6 152.8 -91.1 60.3 -36.1 -27.4 8.3 185 187 A N > - 0 0 27 -2,-1.3 4,-2.7 -3,-0.2 5,-0.2 -0.202 63.9 -82.1 -75.0 177.2 -36.6 -24.4 6.1 186 188 A A H > S+ 0 0 47 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.852 126.8 44.9 -53.1 -46.7 -34.5 -24.0 3.0 187 189 A S H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.878 114.6 47.9 -70.6 -36.4 -31.3 -22.6 4.6 188 190 A T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.916 114.5 47.8 -68.4 -40.2 -31.2 -25.0 7.5 189 191 A F H X S+ 0 0 56 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.913 110.5 50.5 -66.3 -41.3 -31.7 -27.9 5.0 190 192 A T H X S+ 0 0 47 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.896 107.7 54.5 -63.2 -38.8 -29.0 -26.6 2.7 191 193 A A H X S+ 0 0 2 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.926 112.6 43.2 -59.3 -45.1 -26.7 -26.3 5.7 192 194 A I H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.899 110.7 54.6 -68.4 -41.5 -27.3 -30.0 6.5 193 195 A A H < S+ 0 0 34 -4,-2.9 161,-0.3 2,-0.2 -2,-0.2 0.925 113.9 42.3 -58.4 -44.0 -27.1 -31.1 2.8 194 196 A A H ><>S+ 0 0 28 -4,-2.6 3,-1.5 1,-0.2 5,-0.7 0.942 113.7 50.9 -67.6 -47.8 -23.7 -29.5 2.6 195 197 A F H ><5S+ 0 0 0 -4,-2.6 3,-2.6 1,-0.3 -1,-0.2 0.734 90.1 82.0 -62.9 -21.3 -22.5 -30.8 6.0 196 198 A S T 3<5S+ 0 0 11 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.636 86.7 55.3 -62.5 -13.7 -23.6 -34.3 5.0 197 199 A T T < 5S- 0 0 98 -3,-1.5 -1,-0.3 -4,-0.2 -2,-0.2 0.341 121.6-110.7 -96.2 6.1 -20.3 -34.8 3.1 198 200 A E T < 5 + 0 0 105 -3,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.780 62.6 160.1 67.8 33.0 -18.6 -33.9 6.4 199 201 A T < - 0 0 40 -5,-0.7 -1,-0.2 1,-0.2 -91,-0.0 -0.259 47.1 -79.2 -73.0 171.0 -17.3 -30.6 5.0 200 202 A D > - 0 0 19 1,-0.1 4,-2.1 4,-0.0 5,-0.2 -0.199 37.3-107.2 -72.9 165.2 -16.2 -27.9 7.5 201 203 A L H > S+ 0 0 1 -94,-0.5 4,-2.8 -92,-0.3 5,-0.3 0.873 117.5 54.5 -60.6 -40.4 -18.6 -25.6 9.4 202 204 A Y H > S+ 0 0 4 -95,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.912 108.5 49.9 -62.6 -40.1 -17.6 -22.5 7.4 203 205 A S H > S+ 0 0 49 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.937 112.7 46.7 -61.5 -47.4 -18.5 -24.4 4.2 204 206 A A H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.902 115.2 45.4 -63.1 -42.2 -21.9 -25.4 5.6 205 207 A I H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.868 109.8 54.2 -71.0 -35.2 -22.7 -22.0 7.0 206 208 A T H X S+ 0 0 25 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.909 109.1 49.9 -63.5 -38.7 -21.6 -20.3 3.7 207 209 A A H X S+ 0 0 24 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.893 109.2 52.0 -65.2 -38.6 -24.1 -22.7 1.9 208 210 A A H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 -2,-0.2 0.920 109.9 47.9 -63.5 -43.9 -26.8 -21.7 4.4 209 211 A V H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.914 109.4 54.3 -62.3 -42.1 -26.2 -18.0 3.7 210 212 A A H X S+ 0 0 50 -4,-2.4 4,-0.5 1,-0.2 -1,-0.2 0.908 112.2 44.1 -57.5 -44.1 -26.3 -18.7 -0.0 211 213 A S H >< S+ 0 0 28 -4,-2.2 3,-1.5 1,-0.2 -2,-0.2 0.941 111.2 52.1 -66.4 -49.4 -29.7 -20.4 0.4 212 214 A L H 3< S+ 0 0 0 -4,-2.9 5,-0.2 1,-0.3 -1,-0.2 0.808 97.7 68.3 -59.4 -30.6 -31.1 -17.7 2.7 213 215 A K H 3< S+ 0 0 65 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.787 78.5 101.0 -60.9 -27.7 -30.1 -15.0 0.2 214 216 A G S X< S- 0 0 30 -3,-1.5 3,-1.5 -4,-0.5 5,-0.1 -0.275 80.9-125.7 -60.1 144.0 -32.7 -16.3 -2.2 215 217 A P T 3 S+ 0 0 124 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.727 103.5 68.1 -64.1 -22.2 -36.0 -14.3 -2.4 216 218 A R T 3 S+ 0 0 251 1,-0.1 2,-0.3 2,-0.1 -30,-0.1 0.557 106.0 39.9 -74.7 -7.5 -38.2 -17.3 -1.7 217 219 A H S < S+ 0 0 31 -3,-1.5 -1,-0.1 -5,-0.2 -32,-0.0 -0.982 119.0 5.2-147.4 129.1 -36.8 -17.6 1.9 218 220 A G S S+ 0 0 14 -2,-0.3 113,-0.2 -3,-0.0 114,-0.1 0.647 101.7 88.7 78.0 16.4 -36.0 -15.0 4.5 219 221 A G >> + 0 0 9 -4,-0.3 3,-1.4 1,-0.1 4,-0.7 0.162 42.6 118.5-130.3 20.3 -37.2 -12.0 2.7 220 222 A A H >> S+ 0 0 49 1,-0.3 4,-0.8 2,-0.2 3,-0.8 0.864 73.3 55.1 -55.4 -44.2 -40.9 -11.7 3.7 221 223 A N H 3> S+ 0 0 9 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.635 93.6 72.2 -68.7 -11.5 -40.7 -8.3 5.4 222 224 A E H <> S+ 0 0 48 -3,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.914 95.0 51.7 -67.3 -41.6 -39.2 -6.8 2.2 223 225 A A H > S- 0 0 64 -2,-1.9 3,-1.1 -3,-0.1 4,-0.7 -0.920 74.5-120.0-132.9 157.9 -47.5 8.7 3.3 234 236 A P H >> S+ 0 0 19 0, 0.0 3,-0.7 0, 0.0 4,-0.7 0.844 110.5 65.0 -61.7 -33.9 -49.8 8.1 6.2 235 237 A E H 34 S+ 0 0 156 1,-0.2 4,-0.3 2,-0.1 -3,-0.1 0.730 107.8 39.3 -62.6 -24.2 -52.4 10.4 4.7 236 238 A R H <> S+ 0 0 41 -3,-1.1 4,-2.3 -5,-0.1 -1,-0.2 0.504 94.4 87.7-103.8 -6.8 -52.8 8.0 1.7 237 239 A A H S+ 0 0 87 -4,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.876 110.4 56.3 -68.0 -37.4 -57.6 5.1 1.2 240 242 A W H X S+ 0 0 28 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.920 106.6 50.4 -59.4 -45.1 -54.9 2.8 -0.3 241 243 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.914 107.7 52.5 -59.7 -46.3 -56.1 -0.1 1.8 242 244 A R H X S+ 0 0 114 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.912 110.2 48.2 -57.4 -44.8 -59.7 0.4 0.8 243 245 A E H X S+ 0 0 111 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.894 111.6 50.0 -63.3 -42.1 -58.8 0.3 -2.9 244 246 A K H <>S+ 0 0 35 -4,-2.2 5,-2.9 2,-0.2 -2,-0.2 0.930 113.4 44.7 -62.8 -47.4 -56.7 -2.9 -2.4 245 247 A L H ><5S+ 0 0 41 -4,-2.7 3,-1.4 1,-0.2 -1,-0.2 0.867 110.0 55.9 -65.2 -37.3 -59.5 -4.7 -0.6 246 248 A A H 3<5S+ 0 0 89 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.851 109.0 47.0 -63.4 -34.5 -62.0 -3.5 -3.2 247 249 A K T 3<5S- 0 0 93 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.329 114.4-120.9 -88.4 6.6 -59.8 -5.1 -5.9 248 250 A K T < 5 + 0 0 93 -3,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.819 61.1 153.9 57.3 32.6 -59.6 -8.2 -3.8 249 251 A E < - 0 0 87 -5,-2.9 -1,-0.2 -6,-0.2 -2,-0.1 -0.732 47.1-103.3 -95.6 142.5 -55.8 -7.8 -3.8 250 252 A R - 0 0 73 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.1 -0.270 22.4-135.6 -65.2 144.9 -53.6 -9.2 -1.0 251 253 A I > - 0 0 10 3,-0.1 3,-1.9 45,-0.0 -27,-0.1 -0.908 31.2-113.7-102.2 120.4 -52.2 -7.0 1.8 252 254 A M T 3 S+ 0 0 70 -2,-0.6 3,-0.1 1,-0.3 -31,-0.0 -0.243 98.8 20.5 -56.1 136.6 -48.5 -7.8 2.4 253 255 A G T 3 S+ 0 0 13 1,-0.2 55,-2.5 2,-0.1 2,-0.6 0.405 94.5 119.0 86.0 -3.1 -47.9 -9.3 5.9 254 256 A M B < S-C 307 0B 25 -3,-1.9 -1,-0.2 53,-0.2 -3,-0.1 -0.868 73.7 -4.2-101.0 122.1 -51.5 -10.3 6.4 255 257 A G S S- 0 0 21 51,-2.8 2,-0.3 -2,-0.6 53,-0.3 -0.141 77.7-119.3 85.0 171.0 -52.1 -14.0 6.8 256 258 A H - 0 0 46 3,-0.3 50,-0.0 1,-0.1 -1,-0.0 -0.996 8.6-131.6-153.1 147.0 -49.4 -16.7 6.6 257 259 A R S S+ 0 0 210 -2,-0.3 3,-0.1 1,-0.1 -1,-0.1 0.844 110.9 20.4 -65.2 -35.4 -48.5 -19.7 4.5 258 260 A V S S+ 0 0 32 1,-0.2 2,-1.2 -3,-0.1 -235,-0.2 0.863 115.9 63.9 -99.4 -54.4 -47.8 -21.8 7.6 259 261 A Y - 0 0 1 1,-0.2 -3,-0.3 2,-0.1 -238,-0.2 -0.636 60.1-176.9 -80.5 97.7 -49.5 -20.1 10.5 260 262 A K S S+ 0 0 105 -2,-1.2 -1,-0.2 -240,-1.1 -239,-0.2 0.691 77.0 13.1 -67.6 -23.4 -53.2 -20.4 9.5 261 263 A A S S+ 0 0 34 -241,-0.8 45,-0.5 1,-0.4 2,-0.3 0.303 128.7 0.6-117.3-110.3 -54.3 -18.4 12.5 262 264 A F - 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