==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 03-JUN-11 3SB0 . COMPND 2 MOLECULE: MALATE SYNTHASE G; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR I.V.KRIEGER,Q.SUN,J.C.SACCHETTINI,MYCOBACTERIUM TUBERCULOSIS . 708 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26908.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 514 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 48 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 254 35.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.4 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 5 0 0 3 2 1 1 2 0 2 0 1 3 0 3 0 0 0 0 0 0 1 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 3 1 0 4 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 . 4 1 3 3 2 2 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 1 1 0 0 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 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 2 A T 0 0 176 0, 0.0 2,-1.0 0, 0.0 11,-0.0 0.000 360.0 360.0 360.0 165.6 42.0 73.8 26.7 2 3 A D + 0 0 114 2,-0.1 11,-2.4 0, 0.0 2,-0.3 -0.635 360.0 120.3-100.9 68.3 38.5 74.8 27.8 3 4 A R E -A 12 0A 70 -2,-1.0 2,-0.5 9,-0.2 9,-0.2 -0.936 56.8-133.6-137.8 156.5 39.6 78.3 28.7 4 5 A V E -A 11 0A 25 7,-2.6 7,-3.1 -2,-0.3 2,-0.6 -0.941 19.3-135.3-116.8 130.0 38.8 81.9 27.7 5 6 A S E +A 10 0A 87 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.738 29.6 164.8 -88.9 118.0 41.5 84.5 27.0 6 7 A V E > -A 9 0A 26 3,-2.9 3,-2.3 -2,-0.6 2,-0.2 -0.906 67.6 -58.2-129.5 107.4 41.0 87.9 28.5 7 8 A G T 3 S- 0 0 54 -2,-0.4 29,-0.1 1,-0.3 -1,-0.0 -0.422 122.1 -14.2 60.1-122.1 44.2 90.0 28.5 8 9 A N T 3 S+ 0 0 79 -2,-0.2 332,-1.1 -3,-0.1 2,-0.3 0.411 122.2 92.8 -90.8 2.7 46.8 88.0 30.4 9 10 A L E < -AB 6 339A 3 -3,-2.3 -3,-2.9 330,-0.2 2,-0.6 -0.755 56.4-159.1-107.8 145.1 44.2 85.7 31.9 10 11 A R E -AB 5 338A 74 328,-3.0 328,-1.7 -2,-0.3 2,-0.4 -0.907 22.7-160.6-120.3 101.0 42.9 82.3 30.8 11 12 A I E -AB 4 337A 0 -7,-3.1 -7,-2.6 -2,-0.6 326,-0.2 -0.636 24.9-108.0 -91.8 130.7 39.6 81.8 32.5 12 13 A A E >> -A 3 0A 13 324,-2.9 4,-2.5 -2,-0.4 3,-0.7 -0.328 29.0-130.6 -51.3 129.1 38.0 78.3 32.9 13 14 A R H 3> S+ 0 0 110 -11,-2.4 4,-3.2 1,-0.2 5,-0.3 0.868 104.9 59.8 -53.9 -39.1 35.0 78.3 30.5 14 15 A V H 3> S+ 0 0 61 -12,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.885 111.1 40.8 -61.3 -36.7 32.6 77.1 33.2 15 16 A L H <> S+ 0 0 2 -3,-0.7 4,-2.7 2,-0.2 -1,-0.2 0.908 113.0 53.6 -73.5 -45.4 33.4 80.2 35.3 16 17 A Y H X S+ 0 0 55 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.929 113.1 44.5 -55.0 -46.3 33.3 82.5 32.3 17 18 A D H X S+ 0 0 51 -4,-3.2 4,-3.4 2,-0.2 5,-0.5 0.960 110.2 53.4 -65.3 -52.2 29.9 81.2 31.3 18 19 A F H X>S+ 0 0 3 -4,-2.0 4,-2.6 -5,-0.3 5,-1.6 0.931 112.0 46.2 -45.5 -53.6 28.5 81.3 34.8 19 20 A V H <>S+ 0 0 0 -4,-2.7 5,-2.9 3,-0.2 4,-0.3 0.946 118.2 40.3 -59.3 -48.5 29.5 84.9 35.1 20 21 A N H <5S+ 0 0 30 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.866 124.8 35.4 -70.8 -37.6 28.2 86.0 31.8 21 22 A N H <5S+ 0 0 114 -4,-3.4 -1,-0.2 -5,-0.2 -2,-0.2 0.729 135.2 13.7 -92.2 -24.8 25.0 84.0 31.8 22 23 A E T <5S+ 0 0 57 -4,-2.6 -3,-0.2 -5,-0.5 -2,-0.1 0.752 125.9 40.7-119.2 -42.6 24.0 84.1 35.5 23 24 A A T > - 0 0 78 -2,-0.6 4,-3.0 1,-0.2 3,-0.3 -0.545 14.2-137.4 -65.5 120.5 29.0 95.5 30.6 31 32 A P H > S+ 0 0 48 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.824 104.6 52.7 -48.2 -38.2 30.6 92.0 30.5 32 33 A D H > S+ 0 0 118 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.928 110.8 45.6 -67.5 -45.2 33.6 93.4 28.5 33 34 A S H > S+ 0 0 73 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.925 113.4 51.8 -60.7 -46.0 34.2 96.1 31.1 34 35 A F H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.968 112.1 43.3 -54.0 -58.2 33.8 93.5 33.9 35 36 A W H X S+ 0 0 5 -4,-2.7 4,-1.8 1,-0.3 -1,-0.2 0.810 112.8 52.0 -65.0 -31.4 36.4 91.1 32.4 36 37 A A H X S+ 0 0 55 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.3 0.877 108.7 53.9 -69.0 -34.9 38.8 93.8 31.5 37 38 A G H X S+ 0 0 10 -4,-2.2 4,-3.2 2,-0.2 5,-0.3 0.948 106.0 50.3 -60.7 -53.5 38.4 94.9 35.2 38 39 A V H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.929 111.4 49.8 -45.8 -53.0 39.3 91.5 36.5 39 40 A D H X S+ 0 0 41 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.931 113.7 44.9 -54.2 -50.0 42.4 91.5 34.3 40 41 A K H X S+ 0 0 114 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.909 114.3 47.8 -64.9 -44.8 43.5 94.9 35.5 41 42 A V H X S+ 0 0 0 -4,-3.2 4,-2.3 2,-0.2 5,-0.3 0.922 113.0 47.7 -65.5 -43.6 42.9 94.2 39.2 42 43 A V H X S+ 0 0 8 -4,-2.9 4,-1.8 -5,-0.3 -2,-0.2 0.930 115.1 46.5 -61.5 -44.9 44.7 90.8 39.1 43 44 A A H < S+ 0 0 57 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.901 116.7 43.9 -63.8 -42.0 47.7 92.4 37.3 44 45 A D H < S+ 0 0 67 -4,-2.4 4,-0.3 -5,-0.2 -1,-0.2 0.823 122.5 33.4 -74.5 -34.3 47.8 95.4 39.6 45 46 A L H X S+ 0 0 14 -4,-2.3 4,-2.4 -5,-0.2 3,-0.4 0.643 93.7 83.3-102.9 -17.5 47.4 93.7 43.0 46 47 A T H X S+ 0 0 42 -4,-1.8 4,-2.7 -5,-0.3 5,-0.2 0.889 88.6 55.3 -56.6 -42.0 49.1 90.3 42.5 47 48 A P H > S+ 0 0 83 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.883 111.4 43.4 -61.8 -36.1 52.6 91.7 43.3 48 49 A Q H > S+ 0 0 92 -3,-0.4 4,-2.1 -4,-0.3 -2,-0.2 0.907 110.7 54.9 -75.9 -40.0 51.5 93.1 46.6 49 50 A N H X S+ 0 0 0 -4,-2.4 4,-1.6 1,-0.2 3,-0.3 0.953 112.7 44.3 -54.9 -48.7 49.5 90.1 47.5 50 51 A Q H X S+ 0 0 81 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.890 109.2 55.5 -63.0 -42.7 52.7 88.1 46.9 51 52 A A H X S+ 0 0 44 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.815 105.9 54.0 -58.0 -31.7 54.9 90.6 48.8 52 53 A L H X S+ 0 0 13 -4,-2.1 4,-1.8 -3,-0.3 -1,-0.2 0.896 107.8 47.7 -74.4 -38.3 52.6 90.1 51.8 53 54 A L H X S+ 0 0 14 -4,-1.6 4,-1.8 1,-0.2 -2,-0.2 0.897 109.6 53.9 -66.4 -38.1 53.0 86.3 51.8 54 55 A N H X S+ 0 0 85 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.848 105.9 54.5 -62.9 -31.6 56.8 86.8 51.5 55 56 A A H X S+ 0 0 28 -4,-1.3 4,-2.5 2,-0.2 5,-0.3 0.939 104.2 52.2 -68.4 -47.9 56.6 89.0 54.6 56 57 A R H X S+ 0 0 6 -4,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.914 111.4 49.6 -49.1 -43.9 54.9 86.3 56.7 57 58 A D H X S+ 0 0 85 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.867 109.2 49.5 -69.0 -38.7 57.7 84.0 55.6 58 59 A E H X S+ 0 0 126 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.879 113.4 46.8 -67.0 -40.4 60.5 86.3 56.6 59 60 A L H X S+ 0 0 12 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.923 111.8 49.5 -69.8 -44.2 59.0 87.0 60.0 60 61 A Q H X S+ 0 0 16 -4,-2.5 4,-2.9 -5,-0.3 5,-0.2 0.902 108.5 54.4 -63.1 -37.9 58.3 83.3 60.7 61 62 A A H X S+ 0 0 37 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.911 109.0 48.0 -59.5 -44.0 61.9 82.5 59.7 62 63 A Q H X S+ 0 0 62 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.841 112.0 49.3 -67.5 -36.7 63.3 85.0 62.2 63 64 A I H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 5,-0.2 0.950 109.8 50.7 -68.2 -47.6 61.1 83.7 65.0 64 65 A D H X S+ 0 0 38 -4,-2.9 4,-1.6 1,-0.2 -2,-0.2 0.926 113.0 47.2 -51.1 -47.5 62.1 80.1 64.3 65 66 A K H < S+ 0 0 112 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.910 107.3 56.3 -64.5 -43.2 65.8 81.1 64.5 66 67 A W H >< S+ 0 0 59 -4,-2.0 3,-1.4 1,-0.2 -1,-0.2 0.913 108.5 47.0 -53.6 -46.9 65.3 83.1 67.7 67 68 A H H 3< S+ 0 0 14 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.853 97.6 70.6 -67.9 -32.0 63.9 80.1 69.5 68 69 A R T 3< S+ 0 0 153 -4,-1.6 -1,-0.3 -5,-0.2 2,-0.3 0.441 84.9 86.0 -70.1 4.3 66.7 77.9 68.2 69 70 A R < 0 0 175 -3,-1.4 -1,-0.2 -4,-0.2 -4,-0.0 -0.796 360.0 360.0-141.2 102.8 69.0 79.8 70.6 70 71 A R 0 0 256 -2,-0.3 -3,-0.1 -3,-0.1 -4,-0.0 -0.732 360.0 360.0 -88.6 360.0 68.6 78.4 73.1 71 ! 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 72 76 A I 0 0 110 0, 0.0 2,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 109.3 61.7 82.5 78.4 73 77 A D > - 0 0 94 1,-0.2 4,-2.1 2,-0.1 5,-0.2 -0.660 360.0-164.5 -80.0 113.8 62.6 86.2 79.0 74 78 A M H > S+ 0 0 43 -2,-0.7 4,-2.6 1,-0.2 5,-0.2 0.827 84.8 55.9 -72.2 -33.9 59.5 88.3 78.0 75 79 A D H > S+ 0 0 115 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.917 112.2 43.9 -61.6 -43.4 61.3 91.6 77.8 76 80 A A H > S+ 0 0 45 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.886 114.2 49.2 -69.7 -42.5 63.8 90.2 75.3 77 81 A Y H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.935 112.3 48.2 -62.2 -48.3 61.2 88.4 73.3 78 82 A R H X S+ 0 0 100 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.898 111.2 49.6 -62.4 -43.2 59.0 91.5 73.1 79 83 A Q H X S+ 0 0 97 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.918 110.2 52.7 -62.4 -40.4 62.0 93.7 72.1 80 84 A F H X S+ 0 0 36 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.926 107.9 49.1 -59.1 -48.0 62.8 91.2 69.4 81 85 A L H <>S+ 0 0 0 -4,-2.4 5,-2.2 1,-0.2 6,-1.7 0.861 111.3 51.5 -60.7 -36.5 59.3 91.2 67.9 82 86 A T H ><5S+ 0 0 61 -4,-2.0 3,-0.6 4,-0.2 -1,-0.2 0.876 108.9 50.8 -66.0 -39.5 59.4 95.0 67.9 83 87 A E H 3<5S+ 0 0 141 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.914 109.0 48.5 -66.5 -44.8 62.8 95.0 66.0 84 88 A I T 3<5S- 0 0 28 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.487 116.5-112.0 -79.7 0.2 61.7 92.6 63.3 85 89 A G T < 5S+ 0 0 31 -3,-0.6 -3,-0.2 -4,-0.4 3,-0.1 0.706 87.5 115.0 79.7 21.3 58.5 94.7 62.7 86 90 A Y S > - 0 0 9 -2,-0.3 4,-2.0 1,-0.1 3,-1.4 -0.309 24.3-113.4 -72.2 158.4 22.1 97.6 58.6 103 107 A A H 3>>S+ 0 0 53 1,-0.3 4,-2.2 2,-0.2 5,-2.1 0.818 111.3 69.8 -61.0 -37.5 20.5 97.4 62.1 104 108 A E H 345S+ 0 0 30 1,-0.2 -1,-0.3 3,-0.2 6,-0.1 0.772 113.5 30.9 -51.6 -27.1 21.1 93.6 62.4 105 109 A I H <45S+ 0 0 3 -3,-1.4 -2,-0.2 2,-0.1 -1,-0.2 0.853 122.8 41.6-100.0 -45.7 24.8 94.6 62.7 106 110 A T H <5S+ 0 0 30 -4,-2.0 385,-0.4 385,-0.1 387,-0.3 0.784 133.2 8.0 -76.1 -26.8 25.0 98.1 64.3 107 111 A T T <5S+ 0 0 105 -4,-2.2 2,-0.5 -5,-0.2 -3,-0.2 0.702 102.1 83.8-131.9 -37.9 22.3 97.6 67.0 108 112 A T < - 0 0 25 -5,-2.1 2,-0.5 383,-0.0 -1,-0.1 -0.706 55.2-156.8 -89.5 123.7 20.9 94.0 67.4 109 113 A A + 0 0 16 -2,-0.5 414,-0.2 122,-0.5 413,-0.1 -0.836 40.4 108.5 -95.8 132.0 22.9 91.6 69.5 110 114 A G - 0 0 1 412,-2.0 414,-0.5 -2,-0.5 151,-0.1 -0.982 63.9 -40.7 177.5 178.3 22.3 87.9 68.8 111 115 A P - 0 0 0 0, 0.0 151,-1.1 0, 0.0 152,-1.0 -0.195 40.7-150.5 -62.7 150.2 23.5 84.6 67.3 112 116 A Q E -de 263 525B 0 412,-2.5 414,-1.7 149,-0.2 2,-0.3 -0.976 11.7-152.2-124.4 116.3 25.5 84.5 64.1 113 117 A L E -de 264 526B 2 150,-2.0 152,-3.2 -2,-0.5 2,-0.4 -0.661 5.0-159.6 -93.0 139.2 25.1 81.3 62.1 114 118 A V E +d 265 0B 15 412,-1.6 152,-0.2 -2,-0.3 150,-0.0 -0.983 16.9 170.3-122.8 129.3 27.9 80.0 59.8 115 119 A V E -d 266 0B 12 150,-2.7 152,-3.1 -2,-0.4 2,-0.3 -0.993 39.9-101.7-144.3 142.0 27.3 77.6 56.9 116 120 A P E > -d 267 0B 22 0, 0.0 3,-1.4 0, 0.0 7,-0.3 -0.461 25.7-151.1 -63.8 120.7 29.0 76.1 53.8 117 121 A V T 3 S+ 0 0 0 150,-2.2 151,-0.1 -2,-0.3 6,-0.1 0.741 90.2 69.4 -66.8 -22.3 27.8 77.9 50.8 118 122 A L T 3 S+ 0 0 44 149,-0.4 2,-0.8 1,-0.1 -1,-0.3 0.651 85.9 72.8 -73.3 -16.0 28.3 74.8 48.6 119 123 A N <> - 0 0 49 -3,-1.4 4,-2.4 1,-0.2 5,-0.2 -0.837 65.6-169.9-101.6 99.9 25.5 72.9 50.3 120 124 A A H > S+ 0 0 22 -2,-0.8 4,-2.4 1,-0.2 5,-0.2 0.856 83.4 52.2 -58.3 -42.4 22.3 74.5 49.0 121 125 A R H > S+ 0 0 143 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.944 112.4 44.1 -59.4 -53.2 20.0 72.8 51.5 122 126 A F H > S+ 0 0 95 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.888 113.0 51.8 -59.3 -42.1 22.0 73.9 54.5 123 127 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 -7,-0.3 -1,-0.2 0.891 109.7 49.6 -66.8 -40.3 22.4 77.5 53.2 124 128 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.943 111.1 49.2 -58.6 -50.3 18.6 77.8 52.7 125 129 A N H < S+ 0 0 79 -4,-2.4 4,-0.4 1,-0.2 -2,-0.2 0.895 112.1 49.9 -57.3 -39.9 18.0 76.5 56.2 126 130 A A H >< S+ 0 0 2 -4,-2.3 3,-1.3 2,-0.2 -2,-0.2 0.943 109.3 49.2 -64.2 -49.5 20.5 79.0 57.6 127 131 A A H >< S+ 0 0 1 -4,-2.6 194,-2.9 1,-0.3 3,-0.8 0.887 114.5 46.8 -55.6 -40.5 19.0 82.0 55.7 128 132 A N G >< S+ 0 0 22 -4,-2.3 3,-1.3 1,-0.2 -1,-0.3 0.516 88.5 90.2 -78.0 -5.7 15.5 80.9 57.0 129 133 A A G < + 0 0 4 -3,-1.3 132,-2.2 -4,-0.4 131,-0.4 0.488 51.5 98.9 -76.7 -1.4 17.0 80.5 60.5 130 134 A R G < S+ 0 0 11 -3,-0.8 130,-2.7 189,-0.3 2,-0.4 0.848 94.4 36.5 -47.9 -34.5 16.2 84.2 61.4 131 135 A W E < S+L 259 0C 21 -3,-1.3 2,-0.3 188,-0.3 128,-0.2 -0.982 76.8 172.1-125.5 136.0 13.1 82.5 63.0 132 136 A G E -L 258 0C 14 126,-2.1 126,-2.7 -2,-0.4 2,-0.5 -0.996 36.0-107.8-144.8 146.3 13.1 79.2 64.8 133 137 A S E > -L 257 0C 21 -2,-0.3 4,-1.7 124,-0.2 124,-0.2 -0.614 19.1-162.5 -76.2 120.0 10.8 77.1 67.0 134 138 A L H > S+ 0 0 0 122,-2.8 4,-2.1 -2,-0.5 5,-0.2 0.839 91.0 56.4 -67.7 -35.3 11.8 77.1 70.6 135 139 A Y H > S+ 0 0 13 121,-0.5 4,-3.3 1,-0.2 5,-0.3 0.933 107.7 47.2 -62.4 -47.8 9.7 74.0 71.3 136 140 A D H > S+ 0 0 114 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.891 111.7 50.8 -58.3 -43.8 11.4 72.0 68.6 137 141 A A H X S+ 0 0 3 -4,-1.7 4,-0.5 2,-0.2 6,-0.3 0.872 117.2 39.7 -66.6 -35.8 14.9 73.1 69.9 138 142 A L H < S+ 0 0 0 -4,-2.1 6,-0.8 2,-0.2 3,-0.4 0.918 119.8 44.0 -76.4 -47.2 14.0 72.0 73.5 139 143 A Y H < S+ 0 0 46 -4,-3.3 -2,-0.2 -5,-0.2 -3,-0.2 0.933 116.5 46.0 -63.6 -48.2 12.1 68.9 72.6 140 144 A G H < S+ 0 0 37 -4,-2.6 -1,-0.2 -5,-0.3 2,-0.2 0.559 111.2 54.2 -76.1 -10.3 14.6 67.6 70.0 141 145 A T S >< S- 0 0 21 -4,-0.5 3,-0.8 -3,-0.4 364,-0.1 -0.628 91.8-100.4-119.5 179.2 17.8 68.3 72.0 142 146 A D T 3 S+ 0 0 51 362,-0.5 -4,-0.1 1,-0.2 -3,-0.1 0.324 93.7 99.5 -84.8 8.6 19.3 67.3 75.4 143 147 A V T 3 S+ 0 0 15 -6,-0.3 -1,-0.2 1,-0.2 -5,-0.1 0.914 88.2 48.5 -60.3 -39.5 18.4 70.7 77.0 144 148 A I S < S- 0 0 8 -6,-0.8 -1,-0.2 -3,-0.8 363,-0.1 -0.924 107.9-129.1 -92.0 112.0 15.4 68.8 78.4 145 149 A P - 0 0 70 0, 0.0 2,-1.4 0, 0.0 -2,-0.1 -0.320 8.9-122.7 -65.0 145.4 17.2 65.7 79.8 146 150 A E + 0 0 92 -4,-0.1 5,-0.2 3,-0.1 3,-0.2 -0.327 53.4 159.5 -86.1 54.1 15.9 62.3 78.8 147 151 A T > - 0 0 78 -2,-1.4 3,-2.1 3,-0.2 4,-0.1 -0.108 56.9 -52.4 -66.5 173.2 15.3 61.2 82.3 148 152 A D T 3 S+ 0 0 160 1,-0.3 -1,-0.2 2,-0.2 0, 0.0 -0.242 130.7 8.8 -50.8 123.2 13.0 58.4 83.2 149 153 A G T 3 S+ 0 0 29 -3,-0.2 11,-0.3 1,-0.0 -1,-0.3 0.018 118.1 73.3 95.5 -27.4 9.6 59.2 81.6 150 154 A A < + 0 0 2 -3,-2.1 -3,-0.2 9,-0.1 -2,-0.2 -0.018 65.8 129.4-111.7 28.5 10.7 62.1 79.5 151 155 A E - 0 0 79 -5,-0.2 2,-0.3 -4,-0.1 9,-0.2 -0.459 64.1-103.8 -84.4 155.8 12.7 60.3 76.8 152 156 A K + 0 0 88 -2,-0.1 4,-0.1 8,-0.1 -1,-0.1 -0.613 45.4 174.5 -73.1 135.6 12.2 60.8 73.1 153 157 A G - 0 0 47 2,-0.7 4,-0.1 -2,-0.3 -1,-0.0 -0.596 51.5 -83.9-125.3-170.2 10.3 58.0 71.4 154 158 A P S S+ 0 0 142 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 0.797 115.6 38.5 -69.7 -28.4 9.0 57.4 67.9 155 159 A T S S- 0 0 116 1,-0.1 -2,-0.7 0, 0.0 2,-0.2 -0.706 109.3 -65.1-117.6 173.6 5.9 59.4 68.8 156 160 A Y - 0 0 71 -2,-0.2 2,-0.7 -4,-0.1 3,-0.1 -0.326 40.3-148.1 -64.1 122.8 5.2 62.5 70.9 157 161 A N > - 0 0 32 -2,-0.2 4,-2.7 1,-0.2 5,-0.1 -0.845 6.4-164.7 -94.8 112.4 6.0 62.2 74.6 158 162 A K H > S+ 0 0 99 -2,-0.7 4,-2.5 2,-0.2 -1,-0.2 0.803 88.8 56.3 -69.8 -32.0 3.6 64.4 76.5 159 163 A V H > S+ 0 0 78 -10,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.916 112.0 43.9 -63.8 -42.0 5.6 64.3 79.7 160 164 A R H > S+ 0 0 0 -11,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.922 111.7 52.8 -66.8 -46.2 8.5 65.6 77.7 161 165 A G H X S+ 0 0 2 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.881 106.4 54.2 -58.0 -39.4 6.3 68.2 76.0 162 166 A D H X S+ 0 0 63 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.924 107.8 49.3 -59.5 -46.1 5.1 69.3 79.4 163 167 A K H X S+ 0 0 68 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.887 111.5 50.1 -58.1 -40.9 8.8 69.9 80.4 164 168 A V H X S+ 0 0 2 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.944 110.4 49.8 -62.0 -48.1 9.3 71.8 77.2 165 169 A I H X S+ 0 0 17 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.901 111.1 48.0 -56.6 -46.3 6.3 74.0 77.8 166 170 A A H X S+ 0 0 60 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.844 107.8 55.5 -69.5 -32.6 7.3 74.8 81.4 167 171 A Y H X S+ 0 0 75 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.943 110.8 45.6 -59.3 -47.2 10.8 75.7 80.3 168 172 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.839 108.5 54.7 -68.4 -36.9 9.4 78.2 77.8 169 173 A R H X S+ 0 0 17 -4,-2.1 4,-2.4 2,-0.2 14,-0.3 0.933 110.1 48.5 -60.3 -43.7 6.9 79.7 80.3 170 174 A K H X S+ 0 0 127 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.915 108.8 52.4 -63.2 -44.1 9.9 80.3 82.6 171 175 A F H X S+ 0 0 16 -4,-2.2 4,-2.0 1,-0.2 5,-0.2 0.897 110.0 50.5 -55.0 -42.4 11.8 81.9 79.7 172 176 A L H X S+ 0 0 3 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.909 107.9 50.9 -64.9 -43.1 8.8 84.2 79.1 173 177 A D H < S+ 0 0 36 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.890 114.3 45.6 -61.2 -37.1 8.6 85.2 82.8 174 178 A D H < S+ 0 0 101 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.847 122.2 33.8 -76.4 -35.0 12.3 86.1 82.7 175 179 A S H < S+ 0 0 6 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.852 134.1 18.8 -90.2 -43.1 12.3 88.0 79.4 176 180 A V S < S- 0 0 0 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.1 -0.665 84.7-160.5-130.4 75.8 8.9 89.7 79.3 177 181 A P - 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k 0 524B 6 26,-1.5 28,-1.4 -2,-0.3 -54,-0.1 -0.735 30.8 -76.1-126.2-179.7 33.2 85.5 69.4 498 514 A G - 0 0 1 -56,-0.3 27,-0.2 -2,-0.2 -1,-0.1 0.151 43.3 -70.7 -92.8-171.1 33.6 82.0 68.2 499 515 A M - 0 0 35 25,-0.1 2,-0.6 27,-0.1 27,-0.2 -0.363 23.8-141.4 -83.5 139.9 32.0 78.7 67.3 500 516 A W - 0 0 30 25,-1.0 -1,-0.1 1,-0.1 31,-0.0 -0.888 22.7-177.2 -91.3 121.4 30.4 76.1 69.5 501 517 A T + 0 0 12 -2,-0.6 114,-2.0 1,-0.1 2,-1.8 0.678 54.2 92.2-101.5 -18.9 31.5 72.8 67.9 502 518 A M > - 0 0 42 112,-0.2 3,-1.4 1,-0.2 112,-0.2 -0.539 55.7-175.3 -82.2 84.3 29.7 70.2 70.0 503 519 A T T 3 S+ 0 0 12 -2,-1.8 -1,-0.2 110,-0.5 3,-0.1 0.664 77.0 39.3 -59.1 -25.6 26.6 69.9 67.9 504 520 A E T 3 S+ 0 0 101 109,-0.5 2,-1.3 1,-0.2 -362,-0.5 0.543 94.1 84.3-103.2 -8.7 24.7 67.5 70.1 505 521 A L <> + 0 0 47 -3,-1.4 4,-1.7 108,-0.2 -1,-0.2 -0.466 47.4 145.5 -94.4 64.5 25.7 68.9 73.5 506 522 A M H > + 0 0 3 -2,-1.3 4,-2.9 2,-0.2 5,-0.2 0.839 66.1 57.8 -72.7 -35.9 23.0 71.6 73.6 507 523 A A H > S+ 0 0 35 -3,-0.3 4,-2.2 1,-0.2 5,-0.2 0.953 110.2 46.2 -59.5 -46.4 22.4 71.5 77.4 508 524 A D H > S+ 0 0 69 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.889 111.3 51.8 -62.0 -38.8 26.1 72.3 77.8 509 525 A M H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 5,-0.4 0.929 110.5 47.8 -63.2 -44.7 25.9 75.1 75.2 510 526 A V H < S+ 0 0 18 -4,-2.9 4,-0.3 1,-0.2 -1,-0.2 0.888 117.3 42.9 -64.7 -38.1 23.0 76.7 76.9 511 527 A E H < S+ 0 0 143 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.897 128.1 27.7 -70.0 -38.4 24.8 76.5 80.3 512 528 A T H >< S+ 0 0 71 -4,-2.7 3,-2.1 -5,-0.2 -3,-0.2 0.898 104.7 64.1 -98.4 -46.1 28.2 77.6 79.0 513 529 A K T >< S+ 0 0 6 -4,-2.5 3,-1.9 -5,-0.3 -1,-0.1 0.613 80.8 85.1 -67.2 -11.5 28.0 79.8 75.9 514 530 A I T 3> S+ 0 0 12 -5,-0.4 4,-2.0 -4,-0.3 -1,-0.3 0.756 74.4 76.6 -57.7 -23.0 26.2 82.5 77.9 515 531 A A H <> S+ 0 0 58 -3,-2.1 4,-1.0 1,-0.2 -1,-0.3 0.804 85.3 62.8 -56.7 -31.4 29.8 83.5 78.9 516 532 A Q H X4>S+ 0 0 32 -3,-1.9 5,-1.8 2,-0.2 3,-0.9 0.976 107.8 35.8 -67.5 -57.8 30.2 85.2 75.5 517 533 A P H >45S+ 0 0 0 0, 0.0 3,-2.4 0, 0.0 -1,-0.2 0.880 113.1 61.2 -62.7 -32.0 27.6 87.9 75.7 518 534 A R H 3<5S+ 0 0 152 -4,-2.0 -2,-0.2 1,-0.3 -3,-0.2 0.806 100.8 55.0 -60.2 -25.9 28.4 88.3 79.3 519 535 A A T <<5S- 0 0 25 -4,-1.0 -1,-0.3 -3,-0.9 -3,-0.1 0.388 130.8 -99.0 -84.0 2.8 31.9 89.2 78.1 520 536 A G T < 5S+ 0 0 0 -3,-2.4 2,-0.5 1,-0.3 -2,-0.1 0.636 71.6 150.3 87.4 14.7 30.3 91.9 75.9 521 537 A A < - 0 0 0 -5,-1.8 -1,-0.3 1,-0.1 -25,-0.2 -0.689 35.5-157.9 -76.1 126.2 30.2 90.1 72.6 522 538 A S S S+ 0 0 13 -27,-1.6 -412,-2.0 -2,-0.5 2,-0.3 0.594 77.6 13.4 -83.0 -7.5 27.2 91.4 70.6 523 539 A T E -k 496 0B 1 -28,-1.4 -26,-1.5 -414,-0.2 2,-0.3 -0.985 62.4-172.1-158.0 163.3 27.3 88.1 68.6 524 540 A A E -k 497 0B 0 -414,-0.5 -412,-2.5 -2,-0.3 -26,-0.2 -0.984 32.1 -93.5-157.9 152.9 28.8 84.6 68.6 525 541 A W E +e 112 0B 15 -28,-1.4 -25,-1.0 -2,-0.3 -412,-0.2 -0.458 32.5 179.1 -82.3 136.3 29.0 81.7 66.2 526 542 A V E -e 113 0B 0 -414,-1.7 -412,-1.6 -2,-0.2 -25,-0.1 -0.927 24.2-143.4-125.1 152.5 26.6 78.7 66.1 527 543 A P S S+ 0 0 23 0, 0.0 3,-0.1 0, 0.0 -414,-0.1 0.522 77.0 28.0 -95.7 -6.5 26.8 75.7 63.7 528 544 A S S > S- 0 0 34 1,-0.1 4,-2.1 -413,-0.1 5,-0.2 -0.987 75.7-111.6-150.9 157.8 23.0 75.1 63.2 529 545 A P H > S+ 0 0 50 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.916 119.2 53.7 -51.5 -46.1 19.6 76.8 63.1 530 546 A T H > S+ 0 0 60 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.938 109.5 46.3 -55.1 -50.3 18.7 74.7 66.3 531 547 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.802 108.6 56.9 -67.1 -28.6 21.8 76.0 68.1 532 548 A A H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.895 106.9 48.5 -63.9 -41.7 21.0 79.6 67.0 533 549 A T H X S+ 0 0 6 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.914 115.4 45.1 -65.4 -40.1 17.5 79.4 68.6 534 550 A L H < S+ 0 0 0 -4,-2.0 3,-0.4 1,-0.2 4,-0.4 0.874 111.5 50.6 -73.2 -37.6 19.1 78.0 71.8 535 551 A H H >X S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 4,-0.6 0.783 98.4 69.0 -71.6 -26.3 21.9 80.6 71.9 536 552 A A H >X S+ 0 0 0 -4,-1.6 3,-1.4 1,-0.3 4,-1.0 0.880 85.7 69.0 -57.5 -40.7 19.3 83.4 71.4 537 553 A L H 3X S+ 0 0 4 -4,-0.9 4,-1.0 -3,-0.4 3,-0.4 0.817 92.7 59.8 -39.9 -37.7 18.1 82.6 75.0 538 554 A H H <> S+ 0 0 0 -3,-1.3 4,-2.0 -4,-0.4 -1,-0.2 0.837 99.4 54.8 -68.8 -31.3 21.4 84.0 76.2 539 555 A Y H << S+ 0 0 3 -3,-1.4 5,-0.3 -4,-0.6 -1,-0.2 0.693 105.4 52.5 -76.9 -21.9 20.7 87.4 74.6 540 556 A H H < S+ 0 0 7 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.731 113.4 44.9 -79.4 -24.5 17.4 87.7 76.4 541 557 A Q H < S+ 0 0 117 -4,-1.0 2,-0.5 1,-0.2 -2,-0.2 0.805 113.5 51.3 -86.5 -34.5 19.2 87.0 79.7 542 558 A V S < S- 0 0 12 -4,-2.0 2,-1.4 -5,-0.1 -1,-0.2 -0.919 72.5-143.7-111.9 126.3 22.2 89.3 79.2 543 559 A D > - 0 0 72 -2,-0.5 4,-2.5 1,-0.2 5,-0.2 -0.700 21.0-175.1 -85.3 87.9 21.8 93.0 78.2 544 560 A V H > S+ 0 0 5 -2,-1.4 4,-3.0 -5,-0.3 5,-0.2 0.869 78.2 57.3 -57.6 -40.2 24.8 93.1 75.9 545 561 A A H > S+ 0 0 49 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.955 111.7 43.0 -53.7 -51.1 24.4 96.9 75.2 546 562 A A H > S+ 0 0 51 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.891 111.9 53.3 -63.4 -41.5 24.7 97.5 79.0 547 563 A V H X S+ 0 0 39 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.955 109.4 50.1 -56.0 -46.3 27.5 95.0 79.5 548 564 A Q H X S+ 0 0 12 -4,-3.0 4,-0.8 1,-0.2 3,-0.5 0.887 109.7 48.8 -61.0 -41.1 29.4 96.8 76.7 549 565 A Q H < S+ 0 0 118 -4,-2.0 3,-0.3 1,-0.2 -1,-0.2 0.835 108.8 55.0 -69.0 -30.4 28.9 100.3 78.3 550 566 A G H < S+ 0 0 45 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.731 109.3 47.7 -71.3 -21.9 30.1 98.8 81.6 551 567 A L H >< S+ 0 0 24 -4,-1.1 3,-1.7 -3,-0.5 -1,-0.2 0.562 81.9 127.5 -95.0 -12.3 33.3 97.6 79.9 552 568 A A T 3< S+ 0 0 63 -4,-0.8 3,-0.1 -3,-0.3 -70,-0.1 -0.159 77.0 9.9 -50.7 133.0 34.1 100.9 78.2 553 569 A G T 3 S+ 0 0 86 1,-0.3 2,-0.4 -71,-0.2 -1,-0.3 0.620 93.5 131.8 74.0 13.6 37.6 102.2 78.9 554 570 A K < - 0 0 110 -3,-1.7 2,-0.5 -72,-0.1 -1,-0.3 -0.791 42.2-160.1 -93.5 139.9 38.8 99.1 80.6 555 571 A R + 0 0 163 -2,-0.4 -76,-0.1 1,-0.1 3,-0.0 -0.930 21.4 163.8-119.3 108.0 42.2 97.6 79.6 556 572 A R + 0 0 73 -2,-0.5 2,-0.4 -78,-0.2 -77,-0.1 0.521 54.1 53.2-109.0 -9.0 42.1 94.0 80.8 557 573 A A - 0 0 2 -79,-0.1 2,-0.2 -82,-0.1 -1,-0.1 -0.986 64.9-150.6-131.6 139.6 44.9 92.3 78.9 558 574 A T > - 0 0 66 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.687 30.7-113.1-103.9 161.1 48.6 93.2 78.6 559 575 A I H > S+ 0 0 32 -2,-0.2 4,-2.0 1,-0.2 -1,-0.1 0.830 118.9 57.2 -58.5 -32.2 50.9 92.6 75.7 560 576 A E H 4 S+ 0 0 63 2,-0.2 -1,-0.2 1,-0.2 -88,-0.0 0.888 106.8 47.6 -69.5 -40.2 52.8 90.2 78.0 561 577 A Q H >4 S+ 0 0 84 1,-0.2 3,-1.8 2,-0.2 -2,-0.2 0.939 111.1 51.3 -60.8 -46.7 49.7 88.2 78.6 562 578 A L H 3< S+ 0 0 5 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.873 110.4 49.7 -59.4 -36.9 49.0 88.1 74.9 563 579 A L T 3< S+ 0 0 1 -4,-2.0 2,-1.2 -5,-0.2 -1,-0.3 0.226 76.4 127.0 -89.1 15.1 52.5 86.9 74.2 564 580 A T < - 0 0 51 -3,-1.8 -92,-0.5 -5,-0.1 -91,-0.1 -0.595 56.1-141.9 -81.5 96.5 52.4 84.1 76.7 565 581 A I - 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