==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 20-NOV-02 1N8I . COMPND 2 MOLECULE: PROBABLE MALATE SYNTHASE G; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.V.SMITH,C.C.HUANG,A.MICZAK,D.G.RUSSELL,J.C.SACCHETTINI, . 701 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26291.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 512 73.0 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 9.7 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 . 45 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 253 36.1 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 4 0 1 2 2 1 1 2 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 . 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 0 175 0, 0.0 2,-0.7 0, 0.0 11,-0.0 0.000 360.0 360.0 360.0-175.8 41.9 73.4 26.5 2 3 A D + 0 0 108 2,-0.1 11,-2.5 0, 0.0 2,-0.3 -0.462 360.0 117.8-100.5 57.6 38.4 74.4 27.6 3 4 A R E -A 12 0A 71 -2,-0.7 2,-0.5 9,-0.2 9,-0.2 -0.826 58.7-129.2-123.0 162.5 39.3 77.9 28.7 4 5 A V E -A 11 0A 26 7,-2.4 7,-2.8 -2,-0.3 2,-0.6 -0.939 20.3-133.1-114.5 131.0 38.4 81.5 27.6 5 6 A S E +A 10 0A 86 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.733 31.4 163.8 -90.1 120.8 41.1 84.0 26.8 6 7 A V E > -A 9 0A 25 3,-2.5 3,-2.3 -2,-0.6 2,-0.2 -0.892 67.9 -59.9-134.1 100.6 40.5 87.5 28.4 7 8 A G T 3 S- 0 0 53 -2,-0.4 -1,-0.1 1,-0.3 29,-0.1 -0.428 122.0 -12.1 62.9-125.3 43.7 89.5 28.3 8 9 A N T 3 S+ 0 0 80 -2,-0.2 330,-0.8 -3,-0.1 2,-0.3 0.379 123.0 91.8 -88.0 4.5 46.4 87.6 30.3 9 10 A L E < -AB 6 337A 5 -3,-2.3 -3,-2.5 328,-0.2 2,-0.5 -0.728 56.2-160.9-106.5 152.2 43.8 85.3 31.7 10 11 A R E -AB 5 336A 75 326,-2.5 326,-1.5 -2,-0.3 2,-0.4 -0.880 22.6-159.2-128.2 94.7 42.5 81.9 30.6 11 12 A I E -AB 4 335A 0 -7,-2.8 -7,-2.4 -2,-0.5 324,-0.2 -0.625 24.6-109.8 -83.1 129.9 39.1 81.3 32.4 12 13 A A E >> -A 3 0A 13 322,-2.7 4,-2.4 -2,-0.4 3,-0.8 -0.324 31.1-126.9 -53.9 130.8 37.6 77.9 32.8 13 14 A R H 3> S+ 0 0 110 -11,-2.5 4,-3.5 1,-0.3 5,-0.3 0.848 106.2 57.8 -52.0 -42.3 34.6 77.8 30.4 14 15 A V H 3> S+ 0 0 58 -12,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.881 111.3 43.1 -58.9 -37.6 32.2 76.7 33.2 15 16 A L H <> S+ 0 0 1 -3,-0.8 4,-2.4 2,-0.2 -2,-0.2 0.925 114.1 51.0 -72.3 -45.4 33.1 79.7 35.2 16 17 A Y H X S+ 0 0 60 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.937 114.2 43.7 -56.0 -50.0 33.0 82.0 32.1 17 18 A D H X S+ 0 0 50 -4,-3.5 4,-2.9 2,-0.2 5,-0.4 0.905 110.5 55.0 -64.5 -43.8 29.5 80.7 31.1 18 19 A F H X>S+ 0 0 2 -4,-2.0 4,-2.6 -5,-0.3 5,-1.4 0.952 110.6 46.0 -54.5 -52.2 28.1 80.9 34.7 19 20 A V H <>S+ 0 0 1 -4,-2.4 5,-3.1 3,-0.2 -1,-0.2 0.925 117.2 41.8 -57.8 -50.1 29.1 84.5 35.0 20 21 A N H <5S+ 0 0 28 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.896 124.3 34.9 -67.5 -41.5 27.7 85.6 31.6 21 22 A N H <5S+ 0 0 113 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.725 135.4 13.9 -87.7 -23.8 24.5 83.6 31.7 22 23 A E T <5S+ 0 0 58 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.1 0.775 125.9 38.8-119.6 -47.7 23.6 83.8 35.4 23 24 A A T - 0 0 99 -2,-0.7 4,-2.0 1,-0.1 3,-0.5 -0.427 13.9-129.8 -67.0 137.9 28.4 94.5 30.4 31 32 A P H > S+ 0 0 49 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.884 105.8 55.4 -54.5 -44.5 30.4 91.3 30.2 32 33 A D H > S+ 0 0 105 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.839 110.3 45.8 -61.7 -34.1 33.3 92.8 28.2 33 34 A S H > S+ 0 0 67 -3,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.861 113.2 50.8 -76.5 -35.9 33.7 95.5 30.9 34 35 A F H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.969 113.2 42.1 -64.6 -55.4 33.5 92.9 33.7 35 36 A W H X S+ 0 0 6 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.877 112.7 53.3 -61.8 -38.5 36.1 90.5 32.3 36 37 A A H X S+ 0 0 53 -4,-1.5 4,-2.5 -5,-0.3 -1,-0.2 0.901 110.4 50.5 -62.4 -37.0 38.4 93.3 31.3 37 38 A G H X S+ 0 0 10 -4,-1.7 4,-3.1 2,-0.2 -2,-0.2 0.906 107.7 51.1 -65.4 -43.1 38.0 94.4 34.9 38 39 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.951 111.7 48.2 -57.3 -50.8 38.9 90.9 36.2 39 40 A D H X S+ 0 0 39 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.922 114.3 46.4 -55.4 -48.4 42.0 90.9 34.1 40 41 A K H X S+ 0 0 111 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.909 113.3 47.4 -63.7 -45.1 43.0 94.4 35.3 41 42 A V H X S+ 0 0 0 -4,-3.1 4,-2.5 2,-0.2 5,-0.3 0.918 113.0 48.1 -64.8 -44.3 42.4 93.7 39.0 42 43 A V H X S+ 0 0 9 -4,-2.7 4,-1.7 -5,-0.2 -2,-0.2 0.923 114.1 46.9 -62.4 -44.3 44.3 90.3 38.9 43 44 A A H < S+ 0 0 56 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.935 116.3 44.4 -63.0 -46.8 47.2 91.9 37.1 44 45 A D H < S+ 0 0 62 -4,-2.5 4,-0.3 -5,-0.2 -2,-0.2 0.868 122.3 31.9 -67.2 -42.1 47.4 94.9 39.4 45 46 A L H X S+ 0 0 6 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.614 95.1 83.0 -97.9 -12.2 47.0 93.3 42.8 46 47 A T H X S+ 0 0 41 -4,-1.7 4,-2.7 -5,-0.3 5,-0.2 0.892 89.9 54.1 -58.6 -42.4 48.6 89.9 42.4 47 48 A P H > S+ 0 0 83 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.897 111.4 44.5 -59.1 -42.4 52.1 91.2 43.0 48 49 A Q H > S+ 0 0 92 -4,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.896 111.2 55.0 -68.4 -40.4 51.1 92.8 46.3 49 50 A N H X S+ 0 0 1 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.929 111.1 44.0 -58.8 -47.2 49.2 89.6 47.3 50 51 A Q H X S+ 0 0 81 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.916 110.0 56.3 -64.6 -42.9 52.4 87.5 46.7 51 52 A A H X S+ 0 0 53 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.900 105.5 51.7 -55.3 -43.5 54.5 90.1 48.6 52 53 A L H X S+ 0 0 22 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.904 109.1 49.5 -62.2 -40.3 52.2 89.7 51.6 53 54 A L H X S+ 0 0 15 -4,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.873 108.9 52.9 -67.0 -35.9 52.6 86.0 51.6 54 55 A N H X S+ 0 0 78 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.868 104.9 56.2 -66.3 -35.1 56.4 86.3 51.3 55 56 A A H X S+ 0 0 36 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.887 104.5 52.5 -63.7 -39.3 56.2 88.6 54.4 56 57 A R H X S+ 0 0 6 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.945 110.9 46.7 -61.1 -49.1 54.5 85.9 56.4 57 58 A D H X S+ 0 0 86 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.899 111.5 51.7 -59.7 -43.2 57.2 83.3 55.5 58 59 A E H X S+ 0 0 131 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.926 111.9 45.3 -61.1 -46.8 60.0 85.8 56.3 59 60 A L H X S+ 0 0 14 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.927 113.3 49.9 -64.6 -44.0 58.6 86.6 59.8 60 61 A Q H X S+ 0 0 16 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.832 107.9 54.3 -65.1 -31.9 58.0 82.9 60.5 61 62 A A H X S+ 0 0 41 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.928 108.8 48.2 -67.1 -43.3 61.5 82.0 59.5 62 63 A Q H X S+ 0 0 66 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.878 113.3 47.9 -64.0 -38.2 63.0 84.6 61.9 63 64 A I H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.902 109.2 52.0 -70.3 -42.0 60.8 83.3 64.7 64 65 A D H X S+ 0 0 47 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.926 114.0 45.8 -58.6 -43.6 61.6 79.6 64.1 65 66 A K H X S+ 0 0 110 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.914 106.4 57.5 -65.8 -44.9 65.3 80.7 64.2 66 67 A W H < S+ 0 0 83 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.903 111.2 44.0 -52.5 -44.4 64.9 82.8 67.4 67 68 A H H < S+ 0 0 37 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.857 112.2 51.5 -70.6 -36.2 63.5 79.7 69.2 68 69 A R H < 0 0 179 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.821 360.0 360.0 -71.3 -31.4 66.2 77.4 67.8 69 70 A R < 0 0 237 -4,-2.4 0, 0.0 -5,-0.1 0, 0.0 -0.508 360.0 360.0 -74.0 360.0 69.0 79.7 68.9 70 ! 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 71 77 A D > 0 0 143 0, 0.0 4,-2.4 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 108.6 62.2 86.0 78.7 72 78 A M H > + 0 0 58 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.827 360.0 54.6 -57.0 -38.3 59.1 88.0 77.7 73 79 A D H > S+ 0 0 117 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.917 111.9 43.9 -64.1 -42.7 60.9 91.3 77.5 74 80 A A H > S+ 0 0 46 -3,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.908 115.8 47.2 -67.7 -43.7 63.5 89.9 75.0 75 81 A Y H X S+ 0 0 8 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.942 113.7 47.1 -62.9 -49.5 60.8 88.1 73.0 76 82 A R H X S+ 0 0 96 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.882 111.7 51.5 -60.2 -40.0 58.6 91.1 72.8 77 83 A Q H X S+ 0 0 102 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.923 110.8 49.5 -63.0 -44.3 61.6 93.3 71.8 78 84 A F H X S+ 0 0 34 -4,-2.4 4,-2.1 1,-0.2 6,-0.2 0.950 107.7 51.8 -59.3 -53.1 62.4 90.8 69.1 79 85 A L H <>S+ 0 0 0 -4,-2.9 5,-1.9 1,-0.2 6,-1.8 0.822 110.7 50.9 -55.7 -31.9 58.9 90.7 67.7 80 86 A T H ><5S+ 0 0 66 -4,-1.6 3,-1.4 -5,-0.2 -1,-0.2 0.922 107.1 51.8 -72.1 -45.1 59.0 94.5 67.5 81 87 A E H 3<5S+ 0 0 144 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.881 109.6 49.2 -58.8 -41.8 62.4 94.6 65.7 82 88 A I T 3<5S- 0 0 26 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.398 116.8-111.7 -82.0 4.1 61.2 92.2 63.0 83 89 A G T < 5S+ 0 0 30 -3,-1.4 -3,-0.2 2,-0.2 3,-0.2 0.614 86.8 117.3 77.9 12.3 58.0 94.2 62.4 84 90 A Y S > - 0 0 0 -2,-0.3 4,-1.9 1,-0.1 3,-1.7 -0.321 26.5-111.9 -70.8 154.4 21.7 97.1 58.2 101 107 A A H 3>>S+ 0 0 45 1,-0.3 5,-2.3 2,-0.2 4,-2.1 0.786 111.6 70.5 -57.1 -32.2 20.2 96.9 61.7 102 108 A E H 345S+ 0 0 16 1,-0.2 -1,-0.3 3,-0.2 6,-0.1 0.764 112.2 30.5 -57.6 -25.4 21.0 93.2 62.1 103 109 A I H <45S+ 0 0 3 -3,-1.7 -2,-0.2 386,-0.1 -1,-0.2 0.830 124.2 40.9-101.4 -43.6 24.7 94.2 62.3 104 110 A T H <5S+ 0 0 27 -4,-1.9 384,-0.5 384,-0.1 386,-0.2 0.806 133.0 9.2 -78.3 -31.6 24.8 97.6 64.0 105 111 A T T <5S+ 0 0 108 -4,-2.1 2,-0.3 -5,-0.2 -3,-0.2 0.780 101.9 84.1-119.3 -43.0 22.1 97.2 66.6 106 112 A T < - 0 0 23 -5,-2.3 2,-0.5 124,-0.1 124,-0.1 -0.538 55.0-156.2 -76.5 126.9 20.8 93.6 67.1 107 113 A A + 0 0 17 122,-0.5 413,-0.2 -2,-0.3 412,-0.1 -0.890 42.3 113.4-100.3 125.6 22.7 91.2 69.3 108 114 A G - 0 0 2 411,-2.0 413,-0.4 -2,-0.5 151,-0.1 -0.984 63.0 -47.0-176.5 173.1 22.0 87.6 68.4 109 115 A P - 0 0 0 0, 0.0 152,-1.1 0, 0.0 151,-0.8 -0.088 40.0-149.6 -55.1 149.9 23.3 84.3 67.0 110 116 A Q E -de 261 522B 0 411,-2.6 413,-1.6 150,-0.1 2,-0.2 -0.963 13.4-154.5-127.3 112.0 25.4 84.1 63.8 111 117 A L E -de 262 523B 2 150,-2.0 152,-3.2 -2,-0.5 2,-0.4 -0.608 3.1-157.5 -89.3 144.7 25.0 80.9 61.8 112 118 A V E +d 263 0B 16 411,-1.2 152,-0.2 -2,-0.2 -2,-0.0 -0.972 14.8 176.8-121.4 137.9 27.6 79.6 59.4 113 119 A V E -d 264 0B 9 150,-2.4 152,-3.0 -2,-0.4 2,-0.4 -0.999 37.6-105.2-144.7 144.1 26.8 77.2 56.5 114 120 A P E > -d 265 0B 24 0, 0.0 3,-1.3 0, 0.0 7,-0.4 -0.535 27.9-151.0 -66.6 121.2 28.7 75.5 53.7 115 121 A V T 3 S+ 0 0 0 150,-2.5 151,-0.1 -2,-0.4 169,-0.1 0.668 90.0 66.8 -71.1 -15.5 27.6 77.4 50.6 116 122 A L T 3 S+ 0 0 42 149,-0.3 2,-0.9 1,-0.1 -1,-0.2 0.631 87.6 75.1 -78.9 -13.2 28.1 74.3 48.3 117 123 A N <> - 0 0 53 -3,-1.3 4,-2.8 1,-0.2 5,-0.2 -0.839 64.2-171.1-103.0 98.7 25.2 72.6 50.1 118 124 A A H > S+ 0 0 21 -2,-0.9 4,-2.3 1,-0.2 5,-0.2 0.871 83.9 52.3 -55.7 -43.3 22.0 74.2 48.8 119 125 A R H > S+ 0 0 150 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.970 112.9 43.5 -59.2 -55.8 19.7 72.5 51.3 120 126 A F H > S+ 0 0 112 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.933 113.0 52.7 -54.4 -50.0 21.8 73.5 54.3 121 127 A A H X S+ 0 0 0 -4,-2.8 4,-2.0 -7,-0.4 -1,-0.2 0.876 111.4 46.2 -55.1 -42.3 22.2 77.1 52.9 122 128 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.924 112.0 50.0 -67.8 -45.3 18.4 77.5 52.5 123 129 A N H < S+ 0 0 53 -4,-2.6 4,-0.4 1,-0.2 -2,-0.2 0.880 112.9 48.6 -60.1 -37.9 17.7 76.0 55.9 124 130 A A H < S+ 0 0 4 -4,-2.6 3,-0.5 2,-0.2 -1,-0.2 0.872 109.3 50.8 -70.3 -39.8 20.2 78.4 57.4 125 131 A A H >< S+ 0 0 1 -4,-2.0 194,-2.6 1,-0.2 3,-0.8 0.899 112.8 47.2 -64.6 -39.6 18.8 81.5 55.6 126 132 A N G >< S+ 0 0 19 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.580 86.9 92.1 -77.7 -9.1 15.4 80.5 56.9 127 133 A A G 3 + 0 0 5 -3,-0.5 132,-2.3 -4,-0.4 131,-0.4 0.463 52.3 99.7 -66.7 1.0 16.8 80.0 60.4 128 134 A R G < S+ 0 0 8 -3,-0.8 130,-2.2 189,-0.3 2,-0.4 0.838 93.8 31.6 -55.1 -32.0 16.0 83.7 61.2 129 135 A W E < S+L 257 0C 21 -3,-1.5 2,-0.3 188,-0.3 128,-0.2 -0.993 78.1 170.3-129.2 134.6 12.9 82.2 62.9 130 136 A G E -L 256 0C 16 126,-1.9 126,-2.7 -2,-0.4 2,-0.4 -0.999 37.5-103.2-147.4 148.8 12.9 78.8 64.7 131 137 A S E > -L 255 0C 20 -2,-0.3 4,-1.8 124,-0.2 124,-0.2 -0.543 19.1-164.0 -71.9 123.6 10.6 76.8 66.9 132 138 A L H > S+ 0 0 0 122,-2.5 4,-2.3 -2,-0.4 5,-0.2 0.836 92.3 57.7 -73.8 -34.2 11.8 76.8 70.5 133 139 A Y H > S+ 0 0 14 121,-0.4 4,-3.1 2,-0.2 5,-0.3 0.941 108.5 44.4 -60.6 -48.4 9.6 73.8 71.1 134 140 A D H > S+ 0 0 117 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.917 113.7 50.4 -62.9 -43.7 11.3 71.7 68.4 135 141 A A H < S+ 0 0 4 -4,-1.8 4,-0.4 1,-0.2 6,-0.3 0.837 117.1 40.4 -64.0 -34.2 14.7 72.9 69.7 136 142 A L H < S+ 0 0 0 -4,-2.3 6,-0.7 2,-0.2 3,-0.4 0.899 118.7 44.7 -80.7 -43.7 13.9 71.9 73.2 137 143 A Y H < S+ 0 0 45 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.887 115.2 47.1 -68.0 -41.6 12.1 68.6 72.5 138 144 A G S < S+ 0 0 37 -4,-2.7 -1,-0.2 -5,-0.3 2,-0.2 0.564 110.1 55.5 -81.0 -7.8 14.6 67.4 69.9 139 145 A T S > S- 0 0 21 -4,-0.4 3,-0.8 -3,-0.4 363,-0.1 -0.599 91.3-102.8-117.6 179.6 17.8 68.0 71.9 140 146 A D T 3 S+ 0 0 56 361,-0.5 -4,-0.1 1,-0.2 -3,-0.1 0.374 95.3 98.3 -83.7 5.2 19.2 67.1 75.3 141 147 A V T 3 S+ 0 0 16 -6,-0.3 -1,-0.2 1,-0.3 -5,-0.1 0.898 89.3 48.9 -57.7 -34.9 18.4 70.6 76.7 142 148 A I S < S- 0 0 6 -3,-0.8 -1,-0.3 -6,-0.7 20,-0.1 -0.897 107.7-129.3-103.0 100.9 15.4 68.6 78.0 143 149 A P - 0 0 66 0, 0.0 2,-1.4 0, 0.0 -2,-0.1 -0.161 7.8-126.4 -52.9 141.8 17.1 65.6 79.6 144 150 A E + 0 0 97 -4,-0.1 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31.8 69.5 63.8 613 632 A E E +W 601 0H 4 -12,-3.2 -12,-1.2 -2,-0.6 2,-0.3 -0.850 23.4 152.4-105.5 137.3 35.0 69.3 61.8 614 633 A D > - 0 0 18 -2,-0.4 4,-2.1 -14,-0.2 -345,-0.2 -0.814 62.3 -78.8-144.5-179.3 36.3 72.0 59.3 615 634 A R H > S+ 0 0 6 -347,-1.6 4,-3.1 -16,-0.3 5,-0.1 0.826 127.2 54.8 -59.3 -33.1 39.7 73.0 58.1 616 635 A A H > S+ 0 0 3 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.927 108.0 46.8 -67.8 -44.3 40.4 75.0 61.3 617 636 A T H > S+ 0 0 11 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.891 115.7 49.2 -63.1 -35.6 39.7 72.0 63.6 618 637 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.4 0.913 105.3 55.7 -67.7 -44.8 42.0 70.1 61.2 619 638 A R H X S+ 0 0 2 -4,-3.1 4,-1.9 1,-0.2 -2,-0.2 0.894 111.1 46.4 -56.5 -38.6 44.7 72.8 61.3 620 639 A I H X S+ 0 0 7 -4,-2.0 4,-2.9 2,-0.2 5,-0.2 0.960 113.0 46.1 -68.3 -53.2 44.8 72.4 65.0 621 640 A S H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 5,-0.2 0.916 117.3 43.9 -56.8 -46.8 44.9 68.6 65.2 622 641 A S H X S+ 0 0 2 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.884 115.5 48.0 -67.7 -39.4 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8.1 60.1 64.0 70.6 633 652 A V S - 0 0 71 -2,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.528 28.9-108.8-102.0 171.3 57.4 58.9 67.5 636 655 A S H > S+ 0 0 85 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.765 122.1 57.7 -69.5 -22.8 56.5 58.4 63.9 637 656 A A H > S+ 0 0 62 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.889 102.5 53.4 -72.4 -39.1 55.5 54.9 64.8 638 657 A D H > S+ 0 0 78 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.918 110.7 46.8 -60.1 -44.7 53.0 56.3 67.3 639 658 A V H X S+ 0 0 2 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.961 113.7 47.3 -62.6 -51.9 51.4 58.5 64.6 640 659 A R H X S+ 0 0 58 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.914 112.3 49.9 -55.9 -46.6 51.2 55.6 62.1 641 660 A A H X S+ 0 0 44 -4,-2.9 4,-1.4 2,-0.2 -1,-0.2 0.856 111.1 48.9 -62.6 -37.4 49.7 53.2 64.7 642 661 A S H X S+ 0 0 0 -4,-2.0 4,-3.3 -5,-0.2 5,-0.3 0.948 111.5 49.0 -67.7 -48.2 47.1 55.8 65.7 643 662 A L H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.909 115.4 44.1 -57.1 -44.3 46.1 56.5 62.1 644 663 A E H < S+ 0 0 70 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.729 115.2 49.5 -75.3 -20.6 45.9 52.7 61.4 645 664 A R H < S+ 0 0 125 -4,-1.4 4,-0.5 -5,-0.2 -2,-0.2 0.883 118.7 36.5 -82.7 -41.7 44.0 52.1 64.7 646 665 A M H >X S+ 0 0 9 -4,-3.3 4,-2.1 1,-0.2 3,-0.5 0.781 101.2 76.1 -81.6 -28.5 41.5 54.9 64.1 647 666 A A H 3X S+ 0 0 0 -4,-2.2 4,-2.0 -5,-0.3 13,-0.3 0.892 94.0 50.0 -50.2 -49.6 41.1 54.5 60.3 648 667 A P H 3> S+ 0 0 42 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.836 108.1 54.0 -60.7 -33.7 38.9 51.3 60.6 649 668 A L H <> S+ 0 0 62 -3,-0.5 4,-2.6 -4,-0.5 -2,-0.2 0.930 108.5 49.0 -66.5 -43.6 36.6 53.0 63.1 650 669 A V H X S+ 0 0 0 -4,-2.1 4,-1.0 1,-0.2 -1,-0.2 0.865 107.9 53.7 -63.3 -37.8 36.1 55.9 60.6 651 670 A D H < S+ 0 0 22 -4,-2.0 3,-0.3 -5,-0.2 -1,-0.2 0.901 110.7 49.0 -62.3 -39.0 35.4 53.4 57.8 652 671 A R H < S+ 0 0 186 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.937 104.6 55.4 -64.6 -50.9 32.7 51.9 60.1 653 672 A Q H < 0 0 89 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.731 360.0 360.0 -57.0 -22.2 31.1 55.2 61.0 654 673 A N < 0 0 71 -4,-1.0 -1,-0.3 -3,-0.3 3,-0.2 0.231 360.0 360.0-106.8 360.0 30.7 55.8 57.3 655 ! 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 0.0 656 678 A A 0 0 123 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 16.7 29.8 56.4 48.1 657 679 A Y - 0 0 40 -3,-0.2 -65,-0.1 -6,-0.1 -6,-0.0 -0.646 360.0-151.5 -86.5 139.2 32.3 55.8 50.8 658 680 A R - 0 0 152 -2,-0.3 -63,-0.1 -67,-0.1 -1,-0.0 -0.919 21.2-127.7-112.8 106.4 35.7 54.3 50.1 659 681 A P - 0 0 86 0, 0.0 4,-0.1 0, 0.0 -12,-0.0 -0.168 10.9-157.2 -51.8 138.9 37.2 52.3 53.1 660 682 A M + 0 0 2 -13,-0.3 6,-0.3 2,-0.1 7,-0.2 0.828 57.0 106.3 -86.9 -37.2 40.7 53.3 54.0 661 683 A A + 0 0 25 -14,-0.2 2,-0.1 1,-0.2 -17,-0.0 -0.567 68.4 17.8 -85.9 154.0 41.5 50.0 55.8 662 684 A P S S+ 0 0 104 0, 0.0 2,-1.7 0, 0.0 3,-0.2 -0.937 130.2 36.8 -83.3 -31.1 43.1 47.5 55.3 663 685 A N > + 0 0 112 1,-0.2 3,-1.6 -2,-0.1 4,-0.3 -0.547 67.4 169.2 -85.3 78.4 45.3 48.9 52.6 664 686 A F G > + 0 0 27 -2,-1.7 3,-1.7 1,-0.3 7,-0.3 0.840 69.8 61.1 -56.8 -40.6 45.8 52.4 53.9 665 687 A D G 3 S+ 0 0 88 1,-0.3 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1,-0.2 5,-0.2 0.923 103.1 58.2 -64.2 -43.7 50.7 64.0 54.9 676 698 A L H < S+ 0 0 2 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.827 115.3 37.7 -55.7 -33.6 48.9 66.7 56.9 677 699 A I H >< S+ 0 0 2 -4,-1.1 3,-0.8 -3,-0.2 4,-0.4 0.948 120.2 42.1 -82.8 -54.9 50.6 65.5 60.1 678 700 A L H 3< S+ 0 0 86 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.757 126.7 33.5 -66.2 -27.6 54.1 64.5 58.8 679 701 A S T >X S+ 0 0 38 -4,-2.9 3,-1.1 -5,-0.3 4,-0.8 0.296 89.1 106.5-109.2 6.9 54.4 67.6 56.6 680 702 A G G X4 S+ 0 0 0 -3,-0.8 3,-0.9 1,-0.3 6,-0.2 0.856 74.0 56.1 -53.5 -41.6 52.4 69.8 59.0 681 703 A A G 34 S+ 0 0 31 -4,-0.4 -1,-0.3 1,-0.2 4,-0.1 0.797 108.3 49.3 -64.0 -27.5 55.5 71.7 60.2 682 704 A Q G <4 S+ 0 0 171 -3,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.560 84.9 106.3 -90.2 -9.0 56.4 72.7 56.6 683 705 A Q S X< S- 0 0 26 -3,-0.9 3,-2.3 -4,-0.8 2,-0.3 -0.455 88.5 -92.4 -71.5 143.7 52.9 74.0 55.6 684 706 A P G > S- 0 0 38 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 -0.381 103.9 -21.5 -59.4 115.0 52.7 77.8 55.4 685 707 A N G 3 S- 0 0 10 -2,-0.3 -235,-0.2 1,-0.3 -234,-0.1 0.778 119.9 -68.8 53.5 26.9 51.5 79.0 58.8 686 708 A G G < S+ 0 0 2 -3,-2.3 -1,-0.3 1,-0.2 2,-0.2 0.698 84.8 168.5 67.8 20.7 50.2 75.4 59.2 687 709 A Y < - 0 0 1 -3,-2.4 4,-0.3 1,-0.1 -1,-0.2 -0.438 28.3-156.3 -71.2 139.2 47.5 75.8 56.6 688 710 A T S > S+ 0 0 3 -2,-0.2 4,-2.7 1,-0.2 3,-0.3 0.652 74.2 82.8 -88.7 -19.5 45.7 72.7 55.4 689 711 A E H > S+ 0 0 8 1,-0.2 4,-3.5 2,-0.2 5,-0.5 0.903 81.8 60.7 -55.3 -49.0 44.5 73.8 52.0 690 712 A P H > S+ 0 0 27 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.918 116.2 33.5 -45.9 -50.6 47.7 73.2 50.0 691 713 A I H > S+ 0 0 0 -4,-0.3 4,-2.8 -3,-0.3 5,-0.3 0.935 119.4 51.1 -71.6 -48.2 47.6 69.5 50.9 692 714 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.911 112.3 45.8 -57.1 -46.6 43.8 69.1 50.9 693 715 A H H X S+ 0 0 11 -4,-3.5 4,-2.4 -5,-0.2 5,-0.2 0.920 113.6 49.3 -65.1 -42.7 43.4 70.7 47.5 694 716 A R H X S+ 0 0 120 -4,-1.5 4,-2.1 -5,-0.5 -2,-0.2 0.938 114.9 43.8 -61.9 -47.1 46.2 68.7 46.0 695 717 A R H X S+ 0 0 44 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.881 113.0 51.4 -67.0 -38.5 44.8 65.4 47.3 696 718 A R H X S+ 0 0 28 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.922 112.5 45.8 -64.6 -43.3 41.2 66.2 46.4 697 719 A R H X S+ 0 0 84 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.875 110.9 54.0 -66.4 -36.4 42.3 67.0 42.8 698 720 A E H X S+ 0 0 60 -4,-2.1 4,-2.8 -5,-0.2 -2,-0.2 0.918 108.6 49.2 -61.7 -45.1 44.4 63.9 42.7 699 721 A F H X S+ 0 0 31 -4,-2.4 4,-3.0 1,-0.2 5,-0.2 0.928 110.2 49.7 -59.9 -48.5 41.4 61.8 43.8 700 722 A K H X S+ 0 0 55 -4,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.888 111.6 50.3 -58.0 -41.1 39.2 63.4 41.1 701 723 A A H >X S+ 0 0 37 -4,-2.3 4,-1.3 2,-0.2 3,-0.6 0.960 112.1 45.7 -62.4 -52.3 41.9 62.7 38.6 702 724 A R H >< S+ 0 0 103 -4,-2.8 3,-0.6 1,-0.3 -2,-0.2 0.906 112.0 51.9 -57.3 -44.8 42.2 59.0 39.6 703 725 A A H 3< S+ 0 0 75 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.763 108.0 54.1 -64.0 -25.0 38.4 58.7 39.6 704 726 A A H << 0 0 89 -4,-1.2 -1,-0.2 -3,-0.6 -2,-0.2 0.739 360.0 360.0 -81.8 -25.1 38.3 60.1 36.1 705 727 A E << 0 0 171 -4,-1.3 -3,-0.1 -3,-0.6 -4,-0.0 0.287 360.0 360.0-108.5 360.0 40.8 57.6 34.7