==== 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 02-JUN-11 3SAD . COMPND 2 MOLECULE: MALATE SYNTHASE G; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR I.V.KRIEGER,Q.SUN,J.C.SACCHETTINI,MYCOBACTERIUM TUBERCULOSIS . 709 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26934.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 514 72.5 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 . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 45 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 255 36.0 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 1 2 2 1 0 3 0 2 0 0 4 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 . 0 2 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 0 177 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 168.5 42.3 73.3 25.5 2 3 A D + 0 0 122 2,-0.1 11,-2.4 0, 0.0 2,-0.3 -0.395 360.0 107.4-103.3 50.5 39.0 73.9 27.3 3 4 A R E -A 12 0A 78 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.903 61.8-132.6-129.1 160.8 39.9 77.4 28.4 4 5 A V E -A 11 0A 27 7,-2.7 7,-2.8 -2,-0.3 2,-0.5 -0.947 22.1-132.4-116.0 127.5 38.9 80.9 27.5 5 6 A S E +A 10 0A 85 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.671 31.1 163.6 -86.4 123.3 41.5 83.6 26.9 6 7 A V E > -A 9 0A 23 3,-2.2 3,-2.5 -2,-0.5 2,-0.2 -0.907 68.0 -58.8-135.2 107.6 41.1 87.0 28.5 7 8 A G T 3 S- 0 0 57 -2,-0.4 29,-0.1 1,-0.3 -1,-0.0 -0.386 121.6 -14.1 56.6-120.1 44.3 89.0 28.5 8 9 A N T 3 S+ 0 0 80 -2,-0.2 334,-0.9 -3,-0.1 -1,-0.3 0.421 121.3 93.7 -91.3 0.5 47.0 87.0 30.3 9 10 A L E < -AB 6 341A 4 -3,-2.5 -3,-2.2 332,-0.2 2,-0.5 -0.667 56.2-158.9-103.3 150.3 44.4 84.6 31.8 10 11 A R E -AB 5 340A 79 330,-2.9 330,-1.9 -2,-0.3 2,-0.4 -0.901 21.5-160.5-127.5 98.1 43.1 81.3 30.7 11 12 A I E -AB 4 339A 0 -7,-2.8 -7,-2.7 -2,-0.5 328,-0.2 -0.653 24.4-108.8 -89.8 129.7 39.8 80.6 32.3 12 13 A A E >> -A 3 0A 13 326,-3.2 4,-2.3 -2,-0.4 3,-0.5 -0.291 29.8-124.8 -52.9 137.0 38.3 77.1 32.6 13 14 A R H 3> S+ 0 0 113 -11,-2.4 4,-2.8 1,-0.2 5,-0.3 0.889 107.5 55.9 -56.8 -43.6 35.3 76.9 30.3 14 15 A V H 3> S+ 0 0 61 -12,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.880 111.6 44.6 -59.4 -36.8 32.9 75.8 33.0 15 16 A L H <> S+ 0 0 1 -3,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.895 112.1 51.5 -73.4 -42.9 33.7 78.9 35.0 16 17 A Y H X S+ 0 0 58 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.964 113.3 44.5 -57.3 -53.4 33.6 81.2 32.1 17 18 A D H X>S+ 0 0 44 -4,-2.8 4,-3.3 1,-0.2 5,-0.5 0.898 111.3 53.2 -57.4 -47.2 30.2 80.0 31.0 18 19 A F H X>S+ 0 0 2 -4,-1.8 4,-2.1 -5,-0.3 5,-1.8 0.950 111.6 45.7 -56.8 -48.2 28.8 80.0 34.5 19 20 A V H <>S+ 0 0 2 -4,-2.4 5,-3.0 3,-0.2 -2,-0.2 0.944 120.5 39.1 -60.3 -48.2 29.8 83.7 35.0 20 21 A N H <5S+ 0 0 31 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.917 125.4 33.2 -67.2 -48.9 28.5 84.8 31.6 21 22 A N H <5S+ 0 0 116 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.717 135.3 17.8 -86.0 -24.1 25.3 82.8 31.3 22 23 A E T < - 0 0 93 -2,-0.5 4,-2.0 1,-0.1 3,-0.2 -0.496 21.7-143.0 -61.5 118.3 29.1 94.9 30.6 31 32 A P H > S+ 0 0 60 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.840 98.5 51.9 -53.1 -47.5 30.7 91.4 30.3 32 33 A D H > S+ 0 0 124 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.902 111.4 50.1 -59.6 -39.7 33.7 92.4 28.4 33 34 A S H > S+ 0 0 64 -3,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.882 108.8 52.5 -64.5 -39.9 34.3 95.0 31.1 34 35 A F H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.970 112.9 42.3 -60.3 -51.8 34.0 92.4 33.8 35 36 A W H X S+ 0 0 6 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.864 112.4 52.9 -67.5 -37.0 36.5 90.0 32.2 36 37 A A H X S+ 0 0 51 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.900 109.9 50.6 -61.0 -40.2 39.0 92.8 31.4 37 38 A G H X S+ 0 0 11 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.869 106.5 54.3 -66.6 -39.2 38.7 93.8 35.0 38 39 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.970 111.8 43.8 -55.1 -55.7 39.4 90.3 36.2 39 40 A D H X S+ 0 0 35 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.901 116.1 48.1 -58.1 -43.5 42.6 90.2 34.1 40 41 A K H X S+ 0 0 109 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.962 112.7 46.4 -65.1 -52.3 43.6 93.7 35.3 41 42 A V H X S+ 0 0 1 -4,-3.0 4,-2.3 1,-0.2 5,-0.3 0.910 114.4 48.3 -56.1 -46.1 43.0 93.1 39.0 42 43 A V H X S+ 0 0 8 -4,-2.6 4,-1.6 -5,-0.3 -1,-0.2 0.932 113.7 47.6 -60.6 -45.8 44.8 89.7 38.9 43 44 A A H < S+ 0 0 55 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.919 116.8 42.6 -58.8 -46.1 47.7 91.3 37.1 44 45 A D H < S+ 0 0 64 -4,-2.8 4,-0.3 1,-0.2 -2,-0.2 0.798 121.3 35.5 -75.5 -32.2 48.0 94.3 39.4 45 46 A L H X S+ 0 0 15 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.622 93.1 82.9-104.1 -15.5 47.5 92.6 42.8 46 47 A T H X S+ 0 0 42 -4,-1.6 4,-2.6 -5,-0.3 5,-0.2 0.880 87.3 56.9 -60.0 -41.3 49.2 89.2 42.4 47 48 A P H > S+ 0 0 84 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.927 110.5 43.3 -58.6 -44.3 52.7 90.6 43.1 48 49 A Q H > S+ 0 0 88 -4,-0.3 4,-2.6 2,-0.2 5,-0.2 0.892 110.7 55.9 -68.9 -38.0 51.7 92.0 46.5 49 50 A N H X S+ 0 0 1 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.931 111.7 44.3 -55.2 -47.1 49.7 88.8 47.3 50 51 A Q H X S+ 0 0 84 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.927 111.0 53.1 -65.3 -44.3 52.9 86.9 46.7 51 52 A A H X S+ 0 0 48 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.875 107.7 51.7 -58.7 -40.6 55.1 89.3 48.7 52 53 A L H X S+ 0 0 14 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.910 110.1 48.4 -64.3 -42.8 52.8 89.0 51.7 53 54 A L H X S+ 0 0 13 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.894 110.4 51.7 -63.5 -40.1 53.0 85.2 51.6 54 55 A N H X S+ 0 0 84 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.850 105.4 56.6 -65.2 -33.3 56.8 85.4 51.3 55 56 A A H X S+ 0 0 31 -4,-1.9 4,-2.6 1,-0.2 -1,-0.2 0.884 103.0 53.8 -66.8 -38.0 56.8 87.7 54.4 56 57 A R H X S+ 0 0 6 -4,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.918 110.4 47.2 -58.3 -45.5 55.0 85.0 56.4 57 58 A D H X S+ 0 0 82 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.885 111.5 50.4 -65.6 -40.1 57.6 82.5 55.5 58 59 A E H X S+ 0 0 123 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.917 111.7 47.3 -64.7 -46.2 60.5 84.9 56.3 59 60 A L H X S+ 0 0 15 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.907 112.1 49.8 -62.7 -42.1 59.0 85.7 59.7 60 61 A Q H X S+ 0 0 16 -4,-2.4 4,-3.1 1,-0.2 5,-0.2 0.893 107.6 55.1 -65.2 -38.4 58.4 82.1 60.6 61 62 A A H X S+ 0 0 33 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.923 109.4 46.9 -57.4 -45.1 62.0 81.2 59.6 62 63 A Q H X S+ 0 0 61 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.901 113.7 47.2 -67.4 -42.6 63.4 83.8 62.0 63 64 A I H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.934 111.1 51.2 -63.3 -47.2 61.2 82.7 64.8 64 65 A D H X S+ 0 0 34 -4,-3.1 4,-2.1 1,-0.2 -2,-0.2 0.932 113.1 46.8 -51.0 -49.4 62.1 79.0 64.2 65 66 A K H X S+ 0 0 114 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.837 106.7 58.6 -65.1 -35.0 65.7 80.0 64.3 66 67 A W H < S+ 0 0 43 -4,-2.2 4,-0.4 2,-0.2 3,-0.4 0.960 110.2 41.4 -58.3 -52.8 65.2 82.1 67.5 67 68 A H H >< S+ 0 0 20 -4,-2.3 3,-1.3 1,-0.2 -2,-0.2 0.907 111.6 57.3 -63.1 -40.1 63.9 79.0 69.4 68 69 A R H 3< S+ 0 0 117 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.810 105.0 50.3 -61.8 -31.8 66.6 76.8 67.9 69 70 A R T 3< S+ 0 0 226 -4,-1.6 2,-0.3 -3,-0.4 -1,-0.3 0.454 102.1 75.9 -91.5 0.9 69.5 78.9 69.2 70 71 A R < 0 0 92 -3,-1.3 -4,-0.0 -4,-0.4 0, 0.0 -0.872 360.0 360.0-117.3 151.2 68.3 79.2 72.8 71 72 A V 0 0 191 -2,-0.3 -1,-0.1 0, 0.0 -4,-0.0 0.665 360.0 360.0-112.8 360.0 68.3 76.8 75.7 72 ! 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 73 76 A I 0 0 158 0, 0.0 2,-1.0 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 82.5 61.8 81.8 78.5 74 77 A D > - 0 0 74 1,-0.2 4,-2.7 2,-0.1 5,-0.2 -0.432 360.0-175.8 -72.1 96.0 62.6 85.5 78.5 75 78 A M H > S+ 0 0 44 -2,-1.0 4,-2.8 1,-0.2 5,-0.2 0.887 84.6 55.9 -57.5 -39.6 59.4 87.3 77.6 76 79 A D H > S+ 0 0 129 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.946 112.0 40.8 -57.4 -50.5 61.4 90.6 77.5 77 80 A A H > S+ 0 0 40 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.884 115.7 50.7 -67.1 -41.9 63.9 89.4 75.0 78 81 A Y H X S+ 0 0 6 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.915 109.5 50.5 -60.1 -46.4 61.3 87.5 72.9 79 82 A R H X S+ 0 0 105 -4,-2.8 4,-1.5 -5,-0.2 -1,-0.2 0.892 110.2 49.5 -63.4 -40.0 59.1 90.6 72.7 80 83 A Q H X S+ 0 0 106 -4,-1.8 4,-2.9 -5,-0.2 -1,-0.2 0.890 109.9 52.5 -65.3 -38.0 61.9 92.8 71.6 81 84 A F H X S+ 0 0 42 -4,-2.0 4,-2.4 2,-0.2 6,-0.2 0.943 107.7 49.5 -63.3 -49.7 62.8 90.2 68.9 82 85 A L H X>S+ 0 0 0 -4,-2.6 5,-2.0 1,-0.2 6,-1.9 0.838 112.8 49.9 -57.9 -32.0 59.3 90.1 67.5 83 86 A T H ><5S+ 0 0 63 -4,-1.5 3,-1.1 -5,-0.2 -2,-0.2 0.955 108.5 51.4 -70.6 -48.0 59.5 93.9 67.4 84 87 A E H 3<5S+ 0 0 133 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.872 111.3 47.1 -55.4 -41.6 62.8 93.9 65.6 85 88 A I H 3<5S- 0 0 28 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.567 116.2-110.5 -83.8 -6.7 61.7 91.6 62.9 86 89 A G T <<5S+ 0 0 29 -3,-1.1 -3,-0.2 -4,-0.6 3,-0.1 0.641 87.0 115.7 90.5 16.0 58.4 93.5 62.3 87 90 A Y S > - 0 0 10 -2,-0.3 4,-2.3 1,-0.1 3,-1.4 -0.263 23.9-115.1 -73.9 159.1 22.0 96.3 58.3 104 107 A A H 3>>S+ 0 0 53 1,-0.3 5,-2.5 2,-0.2 4,-2.2 0.775 110.8 69.9 -66.3 -28.2 20.6 96.2 61.8 105 108 A E H 345S+ 0 0 34 3,-0.2 -1,-0.3 1,-0.2 6,-0.1 0.769 113.5 31.1 -58.2 -26.2 21.2 92.5 62.1 106 109 A I H <45S+ 0 0 2 -3,-1.4 -2,-0.2 2,-0.1 -1,-0.2 0.839 124.3 39.9-100.2 -47.2 24.9 93.4 62.2 107 110 A T H <5S+ 0 0 30 -4,-2.3 387,-0.4 387,-0.1 389,-0.3 0.849 134.0 8.7 -75.3 -31.9 25.1 96.8 63.9 108 111 A T T <5S+ 0 0 105 -4,-2.2 2,-0.3 -5,-0.2 -3,-0.2 0.821 100.2 85.1-120.8 -45.0 22.5 96.4 66.5 109 112 A T < - 0 0 27 -5,-2.5 2,-0.5 385,-0.1 124,-0.1 -0.501 54.8-154.3 -78.2 128.0 21.1 92.9 67.0 110 113 A A + 0 0 17 122,-0.4 416,-0.2 -2,-0.3 415,-0.1 -0.867 43.1 103.4 -97.1 130.8 22.9 90.4 69.3 111 114 A G - 0 0 2 414,-2.0 416,-0.3 -2,-0.5 151,-0.1 -0.975 65.2 -37.7 176.0 178.8 22.3 86.8 68.5 112 115 A P - 0 0 0 0, 0.0 152,-1.2 0, 0.0 151,-1.1 -0.115 40.0-154.1 -58.4 145.8 23.5 83.5 67.0 113 116 A Q E -de 264 528B 0 414,-2.4 416,-1.8 150,-0.2 2,-0.3 -0.991 11.3-152.2-125.2 122.0 25.5 83.3 63.7 114 117 A L E -de 265 529B 2 150,-2.3 152,-3.6 -2,-0.4 2,-0.4 -0.739 4.4-159.9-100.3 138.6 25.3 80.1 61.7 115 118 A V E +d 266 0B 12 414,-1.4 152,-0.2 -2,-0.3 -2,-0.0 -0.984 17.5 168.9-119.1 131.9 28.0 78.8 59.4 116 119 A V E -d 267 0B 11 150,-2.3 152,-3.1 -2,-0.4 2,-0.4 -0.989 40.8-100.1-143.7 144.7 27.3 76.3 56.6 117 120 A P E > -d 268 0B 24 0, 0.0 3,-1.6 0, 0.0 7,-0.3 -0.543 25.4-149.6 -67.9 121.2 29.1 74.9 53.6 118 121 A V T 3 S+ 0 0 0 150,-2.2 151,-0.1 -2,-0.4 169,-0.1 0.706 91.5 68.7 -67.5 -18.8 27.9 76.7 50.5 119 122 A L T 3 S+ 0 0 43 149,-0.4 2,-0.8 1,-0.1 -1,-0.3 0.623 87.2 74.1 -77.1 -9.9 28.5 73.6 48.3 120 123 A N <> - 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0 0 8 -4,-0.6 -1,-0.2 -3,-0.4 2,-0.2 -0.933 67.4 -33.2 156.8-178.9 59.2 72.5 72.6 463 476 A P - 0 0 43 0, 0.0 108,-3.1 0, 0.0 2,-0.1 -0.494 59.4-134.8 -72.9 137.7 56.4 70.1 73.0 464 477 A M B -U 570 0F 0 106,-0.3 106,-0.2 -2,-0.2 3,-0.1 -0.441 23.0 -96.1 -86.5 158.0 52.9 71.6 73.3 465 478 A V - 0 0 15 104,-1.9 -1,-0.1 1,-0.1 5,-0.1 -0.238 59.2 -75.2 -63.7 160.8 50.1 70.7 75.8 466 479 A R > - 0 0 37 1,-0.1 4,-1.8 3,-0.1 -1,-0.1 -0.168 45.2-106.8 -58.0 154.1 47.4 68.2 74.7 467 480 A K H > S+ 0 0 20 1,-0.2 4,-0.8 2,-0.2 3,-0.2 0.885 119.5 48.4 -49.8 -50.7 44.7 69.4 72.2 468 481 A G H >4 S+ 0 0 50 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.897 109.0 54.7 -59.8 -41.1 41.9 69.5 74.9 469 482 A T H >4 S+ 0 0 57 1,-0.2 3,-2.1 2,-0.2 -1,-0.2 0.852 96.1 67.0 -60.7 -38.3 44.2 71.4 77.2 470 483 A M H >< S+ 0 0 0 -4,-1.8 3,-1.5 1,-0.3 -1,-0.2 0.816 85.6 71.7 -49.4 -37.6 44.8 74.1 74.5 471 484 A K T << S+ 0 0 82 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.687 109.3 30.4 -57.5 -20.1 41.2 75.1 74.8 472 485 A S T < S+ 0 0 76 -3,-2.1 -1,-0.3 -4,-0.2 -2,-0.2 0.113 85.5 132.3-131.2 21.5 41.8 76.7 78.2 473 486 A Q X> - 0 0 37 -3,-1.5 4,-1.8 -4,-0.1 3,-0.9 -0.411 68.1-110.9 -74.4 151.5 45.5 77.9 78.1 474 487 A P H 3> S+ 0 0 75 0, 0.0 4,-2.3 0, 0.0 5,-0.3 0.874 115.5 58.8 -47.7 -44.3 46.4 81.4 79.3 475 488 A W H 3> S+ 0 0 0 92,-0.4 4,-2.0 1,-0.2 5,-0.1 0.869 108.2 45.1 -56.8 -37.8 47.2 82.5 75.7 476 489 A I H <> S+ 0 0 4 -3,-0.9 4,-2.4 -6,-0.2 -1,-0.2 0.881 111.3 49.6 -80.1 -39.1 43.7 81.7 74.4 477 490 A L H X S+ 0 0 92 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.884 113.8 48.0 -63.5 -37.2 41.7 83.2 77.3 478 491 A A H X S+ 0 0 5 -4,-2.3 4,-2.9 -5,-0.3 -2,-0.2 0.916 109.4 53.5 -67.3 -43.2 43.8 86.4 76.9 479 492 A Y H X S+ 0 0 0 -4,-2.0 4,-1.8 -5,-0.3 -2,-0.2 0.903 108.1 50.4 -57.2 -42.7 43.2 86.3 73.1 480 493 A E H X S+ 0 0 30 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.935 115.0 41.3 -63.2 -48.0 39.4 86.1 73.7 481 494 A D H X S+ 0 0 48 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.881 111.8 56.3 -66.3 -38.7 39.4 89.1 76.1 482 495 A H H X S+ 0 0 21 -4,-2.9 4,-2.7 2,-0.2 -1,-0.2 0.890 105.3 52.0 -60.9 -40.8 41.8 91.1 73.9 483 496 A N H X S+ 0 0 0 -4,-1.8 4,-2.2 -5,-0.2 5,-0.2 0.940 111.4 45.8 -62.9 -49.1 39.5 90.7 70.9 484 497 A V H X S+ 0 0 0 -4,-1.6 4,-2.7 1,-0.2 5,-0.3 0.943 112.8 51.6 -57.1 -49.0 36.5 92.1 72.9 485 498 A D H X S+ 0 0 16 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.926 111.1 47.2 -55.0 -47.5 38.7 94.9 74.3 486 499 A A H X S+ 0 0 16 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.903 113.3 47.3 -63.7 -43.6 39.9 96.0 70.9 487 500 A G H <>S+ 0 0 0 -4,-2.2 5,-2.2 2,-0.2 3,-0.3 0.931 113.1 47.3 -65.9 -46.7 36.5 95.9 69.2 488 501 A L H ><5S+ 0 0 26 -4,-2.7 3,-1.4 1,-0.2 5,-0.2 0.900 111.4 51.4 -63.2 -38.9 34.8 97.9 72.0 489 502 A A H 3<5S+ 0 0 67 -4,-2.3 -394,-0.2 -5,-0.3 -1,-0.2 0.774 105.4 56.4 -67.9 -27.8 37.6 100.5 72.0 490 503 A A T 3<5S- 0 0 3 -4,-1.4 -393,-2.7 -3,-0.3 -1,-0.3 0.330 125.5-104.3 -83.4 3.9 37.2 100.9 68.2 491 504 A G T < 5 + 0 0 13 -3,-1.4 -3,-0.2 -395,-0.2 -2,-0.1 0.785 69.5 149.3 80.6 30.7 33.5 101.7 68.8 492 505 A F >>< + 0 0 0 -5,-2.2 3,-3.3 3,-0.2 4,-2.8 0.821 38.2 104.1 -66.2 -32.4 32.0 98.4 67.7 493 506 A S T 34 S+ 0 0 35 1,-0.3 -385,-0.1 -5,-0.2 4,-0.1 -0.331 102.0 1.3 -55.3 118.7 29.0 98.7 70.1 494 507 A G T 34 S+ 0 0 51 -387,-0.4 -1,-0.3 2,-0.2 -387,-0.1 0.468 134.6 60.3 80.4 2.6 26.1 99.7 67.9 495 508 A R T <4 S+ 0 0 108 -3,-3.3 2,-0.3 1,-0.4 -2,-0.2 0.634 107.8 4.9-128.3 -33.2 28.3 99.6 64.8 496 509 A A S < S- 0 0 3 -4,-2.8 -1,-0.4 -389,-0.3 -54,-0.2 -0.986 75.4 -91.9-157.4 157.7 29.7 96.1 64.2 497 510 A Q E -j 442 0B 2 -56,-2.6 -54,-1.5 -2,-0.3 2,-0.6 -0.500 19.1-154.9 -77.9 140.6 29.6 92.6 65.6 498 511 A V E -j 443 0B 0 -56,-0.2 27,-1.5 -2,-0.2 28,-1.5 -0.978 32.7-170.7-108.2 113.2 32.0 91.3 68.2 499 512 A G E -jk 444 526B 0 -56,-2.9 -54,-1.9 -2,-0.6 28,-0.2 -0.801 20.0-163.5-117.1 150.4 32.0 87.6 67.6 500 513 A K E - k 0 527B 6 26,-1.7 28,-1.3 -2,-0.3 -54,-0.1 -0.720 31.7 -74.1-122.8 177.7 33.2 84.3 69.2 501 514 A G - 0 0 1 -56,-0.3 27,-0.3 26,-0.2 -1,-0.2 0.176 43.4 -74.5 -84.1-174.5 33.7 80.8 68.0 502 515 A M - 0 0 30 25,-0.1 2,-0.7 27,-0.1 27,-0.2 -0.380 24.6-138.5 -79.4 139.6 32.1 77.5 67.0 503 516 A W - 0 0 32 25,-0.9 -1,-0.1 -2,-0.1 31,-0.1 -0.895 23.2-175.2 -91.3 115.7 30.5 74.9 69.2 504 517 A T + 0 0 24 -2,-0.7 114,-2.9 1,-0.1 2,-1.4 0.611 56.6 90.5 -93.1 -14.8 31.7 71.7 67.6 505 518 A M B > -V 617 0G 48 112,-0.2 3,-1.4 1,-0.2 112,-0.2 -0.642 55.8-176.2 -88.8 87.3 29.9 69.1 69.7 506 519 A T T 3 S+ 0 0 11 -2,-1.4 -1,-0.2 110,-0.6 111,-0.1 0.699 77.4 39.8 -65.6 -24.5 26.8 68.8 67.6 507 520 A E T 3 S+ 0 0 98 109,-0.6 2,-1.2 1,-0.1 -364,-0.4 0.492 93.9 84.7-101.5 -6.6 24.9 66.4 69.8 508 521 A L <> + 0 0 43 -3,-1.4 4,-1.9 108,-0.3 -1,-0.1 -0.510 46.3 145.1 -97.5 68.4 25.8 67.8 73.2 509 522 A M H > + 0 0 3 -2,-1.2 4,-3.0 2,-0.2 5,-0.2 0.851 66.9 57.3 -78.3 -34.6 23.2 70.5 73.3 510 523 A A H > S+ 0 0 32 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.946 110.5 46.8 -58.2 -45.8 22.6 70.3 77.1 511 524 A D H > S+ 0 0 67 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.913 111.2 51.2 -61.1 -43.9 26.3 71.1 77.4 512 525 A M H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 5,-0.4 0.927 110.4 48.1 -59.6 -45.5 26.1 73.9 74.9 513 526 A V H < S+ 0 0 24 -4,-3.0 4,-0.3 1,-0.2 -1,-0.2 0.889 115.5 46.4 -65.3 -34.0 23.1 75.5 76.7 514 527 A E H < S+ 0 0 142 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.878 127.9 20.9 -70.9 -36.7 25.0 75.2 80.0 515 528 A T H >< S+ 0 0 65 -4,-2.4 3,-2.0 -5,-0.1 -3,-0.2 0.811 104.7 69.7-110.8 -35.2 28.4 76.5 78.8 516 529 A K T >< S+ 0 0 8 -4,-2.4 3,-1.9 -5,-0.3 -3,-0.1 0.649 79.5 84.7 -70.1 -11.6 28.2 78.7 75.6 517 530 A I T 3> S+ 0 0 11 -5,-0.4 4,-1.9 -4,-0.3 -1,-0.3 0.732 73.2 76.7 -58.0 -21.5 26.4 81.4 77.6 518 531 A A H <> S+ 0 0 58 -3,-2.0 4,-1.0 1,-0.2 -1,-0.3 0.820 84.8 64.8 -58.0 -30.6 29.9 82.5 78.6 519 532 A Q H X4>S+ 0 0 33 -3,-1.9 5,-1.9 2,-0.2 3,-0.9 0.974 106.9 35.2 -65.2 -55.9 30.3 84.0 75.1 520 533 A P H >45S+ 0 0 0 0, 0.0 3,-2.0 0, 0.0 -1,-0.2 0.878 113.0 61.7 -66.4 -30.0 27.6 86.7 75.4 521 534 A R H 3<5S+ 0 0 142 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.1 0.758 100.3 56.1 -60.7 -22.3 28.5 87.2 79.1 522 535 A A T <<5S- 0 0 25 -4,-1.0 -1,-0.3 -3,-0.9 -3,-0.1 0.412 130.0 -98.6 -88.2 0.9 32.0 88.1 77.7 523 536 A G T < 5S+ 0 0 0 -3,-2.0 2,-0.5 1,-0.3 -2,-0.1 0.630 72.8 149.1 92.5 14.2 30.4 90.9 75.6 524 537 A A < - 0 0 0 -5,-1.9 -1,-0.3 1,-0.1 -25,-0.2 -0.712 35.7-158.5 -79.7 126.9 30.3 89.0 72.3 525 538 A S S S+ 0 0 14 -27,-1.5 -414,-2.0 -2,-0.5 2,-0.3 0.510 76.7 11.2 -85.7 -4.4 27.3 90.2 70.2 526 539 A T E -k 499 0B 0 -28,-1.5 -26,-1.7 -416,-0.2 2,-0.3 -0.971 62.3-173.9-159.0 158.6 27.3 86.9 68.2 527 540 A A E -k 500 0B 0 -416,-0.3 -414,-2.4 -2,-0.3 2,-0.3 -0.973 33.1 -91.3-151.0 165.0 28.9 83.5 68.2 528 541 A W E -e 113 0B 14 -28,-1.3 -25,-0.9 -27,-0.3 -414,-0.2 -0.546 32.7-176.5 -88.5 138.9 29.0 80.5 65.9 529 542 A V E -e 114 0B 0 -416,-1.8 -414,-1.4 -2,-0.3 -25,-0.1 -0.921 24.0-139.0-127.1 154.5 26.7 77.5 65.9 530 543 A P S S+ 0 0 12 0, 0.0 3,-0.1 0, 0.0 -416,-0.1 0.588 77.8 16.6 -90.7 -10.1 26.8 74.4 63.7 531 544 A S S > S- 0 0 34 1,-0.1 4,-2.1 -415,-0.1 5,-0.1 -0.979 76.5-103.7-157.9 158.8 23.1 73.9 62.9 532 545 A P H > S+ 0 0 48 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.909 121.4 54.4 -53.8 -43.2 19.7 75.6 62.8 533 546 A T H > S+ 0 0 60 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.922 108.7 46.6 -57.9 -44.2 18.9 73.6 65.9 534 547 A A H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.845 107.9 58.2 -69.1 -31.4 21.9 74.9 67.8 535 548 A A H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.916 106.4 48.3 -59.7 -44.8 21.1 78.4 66.6 536 549 A T H X S+ 0 0 6 -4,-2.0 4,-0.8 1,-0.2 -2,-0.2 0.923 114.9 44.8 -63.6 -44.0 17.6 78.2 68.3 537 550 A L H >< S+ 0 0 0 -4,-2.0 3,-0.6 1,-0.2 4,-0.4 0.872 111.2 52.0 -69.8 -38.8 19.2 76.9 71.5 538 551 A H H >X S+ 0 0 0 -4,-2.8 3,-1.2 1,-0.2 4,-0.7 0.804 97.5 69.0 -67.2 -28.1 22.0 79.5 71.5 539 552 A A H >X S+ 0 0 0 -4,-1.6 4,-1.0 1,-0.3 3,-0.9 0.862 86.3 68.5 -57.3 -36.8 19.4 82.2 71.1 540 553 A L H XX S+ 0 0 14 -4,-0.8 4,-1.4 -3,-0.6 3,-0.6 0.850 93.0 58.9 -48.3 -37.3 18.2 81.4 74.7 541 554 A H H <> S+ 0 0 3 -3,-1.2 4,-2.5 -4,-0.4 -1,-0.2 0.878 99.8 54.6 -65.1 -36.8 21.5 82.8 75.9 542 555 A Y H << S+ 0 0 3 -3,-0.9 5,-0.2 -4,-0.7 -1,-0.2 0.705 106.5 52.7 -72.7 -19.8 20.8 86.2 74.3 543 556 A H H << S+ 0 0 7 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.795 113.5 43.4 -79.4 -30.0 17.5 86.4 76.2 544 557 A Q H < S+ 0 0 130 -4,-1.4 2,-0.5 1,-0.1 -2,-0.2 0.810 115.1 50.8 -84.7 -31.1 19.3 85.7 79.5 545 558 A V S < S- 0 0 11 -4,-2.5 2,-1.3 -5,-0.1 3,-0.1 -0.927 72.2-143.9-112.4 130.6 22.3 88.0 78.9 546 559 A D > - 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