==== 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 3SAZ . COMPND 2 MOLECULE: MALATE SYNTHASE G; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR I.V.KRIEGER,Q.SUN,J.C.SACCHETTINI,MYCOBACTERIUM TUBERCULOSIS . 712 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27226.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 515 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 9.3 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 . 4 0.6 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 . 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 . 46 6.5 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 . 258 36.2 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 . 3 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 0 171 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 175.6 41.5 73.8 25.5 2 3 A D + 0 0 116 2,-0.0 11,-2.5 11,-0.0 2,-0.3 -0.153 360.0 94.8-100.4 34.2 38.7 74.2 28.0 3 4 A R E -A 12 0A 61 9,-0.2 2,-0.4 10,-0.1 9,-0.2 -0.927 64.9-136.8-132.6 153.9 39.7 77.8 28.8 4 5 A V E -A 11 0A 28 7,-2.5 7,-3.0 -2,-0.3 2,-0.5 -0.923 22.8-132.2-111.1 130.7 38.8 81.3 27.7 5 6 A S E +A 10 0A 87 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.700 30.6 165.1 -86.2 126.4 41.5 83.9 27.1 6 7 A V E > -A 9 0A 24 3,-2.5 3,-2.5 -2,-0.5 2,-0.1 -0.879 67.4 -59.1-136.5 106.0 41.1 87.3 28.6 7 8 A G T 3 S- 0 0 53 -2,-0.3 -1,-0.1 1,-0.3 29,-0.0 -0.409 122.4 -13.6 57.0-126.9 44.3 89.3 28.6 8 9 A N T 3 S+ 0 0 73 -2,-0.1 337,-0.9 -3,-0.1 -1,-0.3 0.447 122.5 91.4 -83.4 0.3 46.9 87.3 30.5 9 10 A L E < -AB 6 344A 4 -3,-2.5 -3,-2.5 335,-0.2 2,-0.5 -0.662 56.4-158.9-106.1 152.7 44.3 85.0 32.0 10 11 A R E -AB 5 343A 81 333,-2.9 333,-1.9 -2,-0.3 2,-0.4 -0.920 21.5-159.6-130.1 103.8 42.9 81.6 30.9 11 12 A I E -AB 4 342A 0 -7,-3.0 -7,-2.5 -2,-0.5 331,-0.2 -0.700 25.0-108.6 -95.0 126.3 39.5 81.1 32.6 12 13 A A E > -A 3 0A 12 329,-2.8 4,-2.4 -2,-0.4 3,-0.4 -0.245 30.1-127.5 -49.8 136.5 38.0 77.7 32.9 13 14 A R H > S+ 0 0 136 -11,-2.5 4,-3.0 1,-0.2 5,-0.3 0.869 106.0 58.0 -61.9 -37.3 35.0 77.6 30.5 14 15 A V H > S+ 0 0 68 -12,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.894 111.1 42.4 -61.6 -39.1 32.5 76.5 33.2 15 16 A L H > S+ 0 0 1 -3,-0.4 4,-2.4 2,-0.2 5,-0.2 0.900 113.2 52.7 -71.2 -43.8 33.4 79.5 35.3 16 17 A Y H X S+ 0 0 56 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.945 112.5 44.6 -56.4 -50.0 33.3 81.8 32.3 17 18 A D H X S+ 0 0 47 -4,-3.0 4,-2.9 1,-0.2 5,-0.4 0.882 110.3 55.2 -64.1 -41.9 29.9 80.6 31.3 18 19 A F H X>S+ 0 0 2 -4,-1.8 4,-2.2 -5,-0.3 5,-1.6 0.952 110.8 44.1 -57.6 -49.7 28.5 80.8 34.8 19 20 A V H <>S+ 0 0 1 -4,-2.4 5,-3.1 3,-0.2 -2,-0.2 0.921 118.4 43.9 -63.3 -43.8 29.5 84.5 35.2 20 21 A N H <5S+ 0 0 31 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.914 123.6 31.8 -66.6 -45.7 28.2 85.5 31.8 21 22 A N H <5S+ 0 0 115 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.720 135.9 16.4 -88.9 -23.7 24.9 83.6 31.7 22 23 A E T <5S+ 0 0 57 -4,-2.2 -3,-0.2 -5,-0.4 -2,-0.1 0.771 125.6 37.9-119.7 -46.6 23.9 83.7 35.4 23 24 A A T XS+ 0 0 5 -5,-3.1 3,-2.2 -6,-0.2 5,-0.6 0.894 85.3 92.9 -72.1 -42.5 26.2 89.3 35.1 25 26 A P T 3 5S+ 0 0 71 0, 0.0 -4,-0.0 0, 0.0 -5,-0.0 -0.363 93.9 22.1 -61.7 120.5 22.7 89.7 33.7 26 27 A G T 3 5S+ 0 0 35 -2,-0.2 -2,-0.1 3,-0.1 -3,-0.0 0.240 102.0 86.3 110.3 -9.9 20.7 92.1 35.9 27 28 A T T < 5S- 0 0 14 -3,-2.2 3,-0.1 2,-0.2 -3,-0.1 0.583 89.8-130.8 -94.3 -13.4 23.7 93.9 37.4 28 29 A D T 5 + 0 0 162 -4,-0.4 2,-0.6 1,-0.3 -4,-0.1 0.714 60.5 139.5 66.5 20.9 24.1 96.4 34.5 29 30 A I < - 0 0 20 -5,-0.6 -1,-0.3 4,-0.0 -2,-0.2 -0.866 59.0-122.0 -94.4 125.7 27.8 95.6 34.4 30 31 A D > - 0 0 80 -2,-0.6 4,-2.3 1,-0.1 3,-0.3 -0.564 18.1-139.3 -66.2 118.9 29.1 95.4 30.8 31 32 A P H > S+ 0 0 53 0, 0.0 4,-2.5 0, 0.0 5,-0.3 0.831 100.7 51.8 -49.0 -46.6 30.6 91.9 30.5 32 33 A D H > S+ 0 0 122 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.936 111.8 47.5 -57.2 -47.3 33.6 93.0 28.5 33 34 A S H > S+ 0 0 70 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.867 111.0 52.5 -62.3 -38.1 34.4 95.6 31.1 34 35 A F H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.975 112.2 42.7 -60.8 -56.1 34.0 93.1 33.9 35 36 A W H X S+ 0 0 7 -4,-2.5 4,-2.2 1,-0.3 -2,-0.2 0.876 112.5 53.1 -61.9 -40.0 36.4 90.5 32.4 36 37 A A H X S+ 0 0 57 -4,-2.5 4,-2.5 -5,-0.3 -1,-0.3 0.900 109.4 51.8 -59.9 -39.1 38.9 93.3 31.5 37 38 A G H X S+ 0 0 11 -4,-2.0 4,-3.5 -5,-0.2 5,-0.3 0.919 105.6 53.3 -61.4 -47.2 38.6 94.3 35.2 38 39 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.946 111.8 45.6 -52.2 -52.9 39.3 90.8 36.4 39 40 A D H X S+ 0 0 38 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.933 115.8 47.2 -55.3 -48.8 42.5 90.6 34.3 40 41 A K H X S+ 0 0 111 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.927 113.2 45.6 -63.4 -49.6 43.6 94.1 35.4 41 42 A V H X S+ 0 0 0 -4,-3.5 4,-2.4 2,-0.2 5,-0.3 0.945 114.8 48.7 -61.5 -48.3 42.9 93.6 39.2 42 43 A V H X S+ 0 0 8 -4,-2.6 4,-1.6 -5,-0.3 -2,-0.2 0.947 113.2 47.8 -54.4 -49.8 44.7 90.2 39.1 43 44 A A H < S+ 0 0 56 -4,-2.8 -2,-0.2 -5,-0.3 -1,-0.2 0.927 116.8 42.5 -57.1 -46.3 47.6 91.7 37.2 44 45 A D H < S+ 0 0 61 -4,-2.6 4,-0.3 1,-0.2 -1,-0.2 0.824 121.0 35.5 -72.2 -37.4 48.0 94.7 39.6 45 46 A L H X S+ 0 0 7 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.575 93.3 83.3-100.3 -13.2 47.5 93.0 43.0 46 47 A T H X S+ 0 0 43 -4,-1.6 4,-2.7 -5,-0.3 5,-0.2 0.922 88.4 54.9 -58.6 -45.5 49.1 89.6 42.6 47 48 A P H > S+ 0 0 83 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.909 112.0 43.3 -56.9 -44.2 52.7 90.9 43.3 48 49 A Q H > S+ 0 0 89 -4,-0.3 4,-2.4 2,-0.2 5,-0.2 0.907 110.8 55.8 -67.3 -42.5 51.6 92.5 46.6 49 50 A N H X S+ 0 0 2 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.936 111.5 44.4 -52.9 -46.3 49.6 89.4 47.5 50 51 A Q H X S+ 0 0 83 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.914 109.3 55.0 -68.1 -42.5 52.8 87.3 47.0 51 52 A A H X S+ 0 0 57 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.891 106.6 52.0 -58.2 -40.6 55.0 89.7 48.9 52 53 A L H X S+ 0 0 24 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.918 110.0 48.6 -63.8 -42.9 52.7 89.4 51.9 53 54 A L H X S+ 0 0 14 -4,-1.7 4,-1.7 1,-0.2 -2,-0.2 0.892 110.8 50.7 -61.9 -40.4 52.8 85.6 51.8 54 55 A N H X S+ 0 0 84 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.845 106.4 56.0 -66.6 -33.8 56.6 85.8 51.6 55 56 A A H X S+ 0 0 32 -4,-2.0 4,-2.6 -5,-0.2 5,-0.2 0.881 102.9 54.2 -68.3 -37.8 56.7 88.1 54.6 56 57 A R H X S+ 0 0 6 -4,-1.7 4,-2.8 1,-0.2 5,-0.2 0.959 109.8 48.2 -54.7 -51.9 54.8 85.6 56.7 57 58 A D H X S+ 0 0 81 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.885 111.5 49.9 -58.0 -40.5 57.4 82.9 55.9 58 59 A E H X S+ 0 0 124 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.904 111.3 47.7 -68.8 -43.1 60.3 85.3 56.7 59 60 A L H X S+ 0 0 13 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.942 112.2 49.9 -59.4 -48.0 58.9 86.3 60.0 60 61 A Q H X S+ 0 0 16 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.888 108.4 53.3 -61.3 -38.9 58.2 82.6 60.9 61 62 A A H X S+ 0 0 54 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.920 109.6 48.2 -60.3 -44.1 61.8 81.7 59.9 62 63 A Q H X S+ 0 0 64 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.879 112.7 47.8 -64.4 -40.9 63.2 84.4 62.3 63 64 A I H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.921 110.0 52.1 -66.7 -45.2 61.0 83.3 65.1 64 65 A D H X S+ 0 0 35 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.934 112.3 47.0 -52.0 -47.1 62.0 79.6 64.6 65 66 A K H X S+ 0 0 113 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.774 105.4 59.9 -70.7 -26.4 65.6 80.6 64.7 66 67 A W H < S+ 0 0 32 -4,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.920 108.9 43.2 -66.4 -45.0 65.1 82.7 67.8 67 68 A H H >X S+ 0 0 16 -4,-1.9 3,-1.6 1,-0.2 4,-0.9 0.911 110.4 55.4 -67.4 -42.9 63.9 79.7 69.8 68 69 A R H 3< S+ 0 0 136 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.803 108.2 48.1 -62.4 -31.6 66.6 77.4 68.5 69 70 A R T 3< S+ 0 0 189 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.398 105.9 66.9 -87.3 4.5 69.5 79.7 69.6 70 71 A R T <4 + 0 0 107 -3,-1.6 2,-0.6 -4,-0.2 -2,-0.2 0.964 46.5 166.4 -95.3 -72.4 68.0 80.1 73.1 71 72 A V < + 0 0 129 -4,-0.9 2,-0.3 1,-0.2 -1,-0.1 0.050 35.9 129.5 76.0 -31.0 67.9 77.1 75.4 72 73 A I - 0 0 94 -2,-0.6 -1,-0.2 1,-0.1 4,-0.1 -0.441 59.2-135.3 -60.6 119.8 67.1 79.2 78.5 73 74 A E S S+ 0 0 154 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.1 0.908 85.8 49.8 -46.4 -79.5 64.1 77.5 80.1 74 75 A P S S- 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.512 96.8-116.5 -70.7 118.1 61.6 80.3 81.0 75 76 A I - 0 0 47 -2,-0.5 2,-1.0 1,-0.1 3,-0.1 -0.276 23.7-123.3 -52.4 125.6 61.2 82.5 77.9 76 77 A D > - 0 0 91 1,-0.2 4,-2.6 -4,-0.1 3,-0.3 -0.651 24.9-160.8 -74.3 104.0 62.6 86.0 78.7 77 78 A M H > S+ 0 0 42 -2,-1.0 4,-2.7 1,-0.2 5,-0.2 0.837 84.2 49.0 -61.2 -40.1 59.4 88.0 77.9 78 79 A D H > S+ 0 0 118 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.858 113.9 46.8 -69.9 -33.8 61.1 91.4 77.5 79 80 A A H > S+ 0 0 37 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.932 114.1 47.8 -69.5 -47.1 63.8 90.0 75.2 80 81 A Y H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.940 112.8 48.4 -57.5 -51.7 61.1 88.2 73.2 81 82 A R H X S+ 0 0 95 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.923 111.0 50.4 -57.5 -46.2 58.9 91.2 72.9 82 83 A Q H X S+ 0 0 110 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.897 110.3 51.2 -60.4 -38.4 61.9 93.4 71.9 83 84 A F H X S+ 0 0 43 -4,-2.3 4,-2.4 2,-0.2 6,-0.2 0.963 108.1 50.2 -62.1 -52.1 62.8 90.8 69.2 84 85 A L H <>S+ 0 0 0 -4,-2.6 5,-2.3 1,-0.2 6,-1.9 0.844 112.6 48.7 -56.0 -35.9 59.2 90.7 67.8 85 86 A T H ><5S+ 0 0 62 -4,-2.0 3,-0.9 -5,-0.2 -1,-0.2 0.898 108.7 53.7 -70.4 -40.6 59.3 94.5 67.6 86 87 A E H 3<5S+ 0 0 146 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.920 109.5 46.3 -59.7 -45.8 62.7 94.5 65.9 87 88 A I T 3<5S- 0 0 30 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.481 117.8-107.4 -81.7 -1.1 61.6 92.2 63.1 88 89 A G T < 5S+ 0 0 31 -3,-0.9 -3,-0.2 -4,-0.4 3,-0.1 0.659 89.7 114.9 87.2 16.8 58.4 94.1 62.4 89 90 A Y S > - 0 0 11 -2,-0.3 4,-2.2 1,-0.1 3,-1.7 -0.285 23.7-113.2 -73.0 158.5 22.0 97.2 58.5 106 107 A A H 3>>S+ 0 0 56 1,-0.3 4,-2.3 2,-0.2 5,-2.2 0.820 111.7 68.5 -60.0 -34.8 20.4 97.1 62.0 107 108 A E H 345S+ 0 0 25 1,-0.2 -1,-0.3 3,-0.2 6,-0.1 0.718 113.4 31.1 -59.0 -20.8 21.1 93.3 62.4 108 109 A I H <45S+ 0 0 3 -3,-1.7 -2,-0.2 389,-0.1 -1,-0.2 0.800 122.6 42.5-104.6 -44.0 24.8 94.3 62.5 109 110 A T H <5S+ 0 0 30 -4,-2.2 387,-0.4 387,-0.1 389,-0.3 0.830 134.4 4.6 -73.4 -29.8 25.0 97.7 64.1 110 111 A T T <5S+ 0 0 105 -4,-2.3 2,-0.3 -5,-0.3 -3,-0.2 0.785 98.8 87.9-128.6 -51.0 22.4 97.1 66.8 111 112 A T < - 0 0 26 -5,-2.2 2,-0.5 385,-0.1 124,-0.1 -0.459 55.7-152.2 -70.2 127.2 20.8 93.7 67.3 112 113 A A + 0 0 18 122,-0.5 416,-0.2 -2,-0.3 415,-0.1 -0.870 43.8 106.5 -95.1 127.7 22.7 91.3 69.6 113 114 A G - 0 0 2 414,-1.9 416,-0.4 -2,-0.5 151,-0.1 -0.981 64.5 -43.9 178.9 176.3 22.1 87.6 68.7 114 115 A P - 0 0 0 0, 0.0 152,-1.1 0, 0.0 151,-1.1 -0.109 38.8-152.3 -58.9 150.2 23.4 84.3 67.3 115 116 A Q E -de 266 530B 0 414,-2.3 416,-1.8 150,-0.2 2,-0.3 -0.991 12.0-149.8-128.1 121.1 25.3 84.2 64.0 116 117 A L E -de 267 531B 2 150,-2.0 152,-3.2 -2,-0.4 2,-0.4 -0.706 4.2-157.3 -96.6 137.7 25.0 80.9 62.0 117 118 A V E +d 268 0B 14 414,-1.7 152,-0.2 -2,-0.3 150,-0.0 -0.976 18.8 170.1-117.4 130.3 27.8 79.6 59.8 118 119 A V E -d 269 0B 8 150,-2.1 152,-2.9 -2,-0.4 2,-0.4 -0.994 40.3-102.3-142.8 140.8 27.0 77.1 57.0 119 120 A P E > -d 270 0B 24 0, 0.0 3,-1.6 0, 0.0 7,-0.2 -0.478 25.7-149.7 -64.9 119.1 28.8 75.6 54.0 120 121 A V T 3 S+ 0 0 0 150,-2.2 151,-0.1 -2,-0.4 6,-0.1 0.743 91.1 67.6 -65.4 -23.1 27.7 77.5 50.8 121 122 A L T 3 S+ 0 0 41 149,-0.4 2,-0.8 1,-0.1 -1,-0.3 0.634 86.5 75.7 -73.1 -12.0 28.2 74.4 48.6 122 123 A N <> - 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0 0 0 -5,-1.9 -1,-0.3 1,-0.1 -25,-0.2 -0.656 35.5-159.4 -77.1 127.4 30.1 89.8 72.6 527 538 A S S S+ 0 0 12 -27,-1.7 -414,-1.9 -2,-0.4 2,-0.3 0.526 77.1 12.7 -85.5 -3.7 27.1 91.0 70.5 528 539 A T E -k 501 0B 0 -28,-1.4 -26,-1.5 -416,-0.2 2,-0.3 -0.979 62.2-174.2-160.5 159.6 27.2 87.8 68.5 529 540 A A E -k 502 0B 0 -416,-0.4 -414,-2.3 -2,-0.3 2,-0.3 -0.976 32.6 -92.6-157.6 157.1 28.7 84.3 68.5 530 541 A W E -e 115 0B 17 -28,-1.5 -25,-1.0 -2,-0.3 -414,-0.2 -0.512 31.9-177.8 -86.4 137.0 28.8 81.4 66.2 531 542 A V E -e 116 0B 0 -416,-1.8 -414,-1.7 -2,-0.3 -25,-0.1 -0.928 24.1-140.7-124.3 151.4 26.5 78.4 66.1 532 543 A P S S+ 0 0 20 0, 0.0 -416,-0.1 0, 0.0 3,-0.1 0.572 78.4 20.8 -88.1 -12.9 26.6 75.3 63.8 533 544 A S S > S- 0 0 37 1,-0.1 4,-1.9 -415,-0.1 5,-0.1 -0.968 76.2-107.4-152.8 161.7 22.9 74.8 63.2 534 545 A P H > S+ 0 0 47 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.871 120.3 54.6 -60.3 -36.1 19.5 76.5 63.2 535 546 A T H > S+ 0 0 64 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.943 109.4 45.6 -62.1 -47.9 18.6 74.5 66.3 536 547 A A H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.807 108.5 58.5 -66.6 -29.0 21.7 75.7 68.1 537 548 A A H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.917 106.4 47.8 -61.8 -44.0 20.8 79.3 66.9 538 549 A T H X S+ 0 0 6 -4,-1.9 4,-0.8 2,-0.2 -2,-0.2 0.922 115.1 44.9 -65.2 -41.5 17.5 79.1 68.6 539 550 A L H >< S+ 0 0 0 -4,-1.9 3,-0.7 1,-0.2 4,-0.5 0.901 111.7 51.4 -71.3 -40.0 19.0 77.8 71.9 540 551 A H H >X S+ 0 0 0 -4,-2.6 3,-1.3 1,-0.2 4,-0.7 0.820 97.8 68.6 -65.6 -30.2 21.8 80.3 71.8 541 552 A A H >X S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.3 4,-1.0 0.878 86.3 69.5 -56.1 -36.8 19.2 83.0 71.4 542 553 A L H XX S+ 0 0 2 -4,-0.8 4,-1.4 -3,-0.7 3,-0.7 0.859 92.4 58.7 -45.3 -41.1 18.1 82.2 75.0 543 554 A H H <> S+ 0 0 0 -3,-1.3 4,-2.6 -4,-0.5 -1,-0.3 0.845 100.4 54.1 -63.3 -33.7 21.4 83.7 76.2 544 555 A Y H << S+ 0 0 3 -3,-1.1 5,-0.2 -4,-0.7 -1,-0.2 0.680 105.7 53.8 -78.3 -17.0 20.7 87.1 74.6 545 556 A H H << S+ 0 0 6 -4,-1.0 -1,-0.2 -3,-0.7 -2,-0.2 0.804 114.2 41.4 -79.8 -30.0 17.4 87.3 76.4 546 557 A Q H < S+ 0 0 107 -4,-1.4 2,-0.5 1,-0.1 -2,-0.2 0.850 113.6 56.0 -83.5 -36.1 19.2 86.6 79.7 547 558 A V S < S- 0 0 13 -4,-2.6 2,-1.5 -5,-0.2 3,-0.2 -0.859 71.6-144.6-105.3 127.6 22.2 88.9 79.1 548 559 A D > - 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0 0 74 -2,-0.3 4,-1.7 -3,-0.1 3,-0.4 -0.618 30.6-107.7-103.3 166.4 57.6 58.7 67.8 644 655 A S H > S+ 0 0 85 1,-0.3 4,-2.2 -2,-0.2 5,-0.1 0.760 122.1 56.9 -64.5 -25.2 56.7 58.3 64.1 645 656 A A H > S+ 0 0 61 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.834 101.3 55.7 -72.7 -33.5 55.7 54.8 64.9 646 657 A D H > S+ 0 0 65 -3,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.958 111.2 45.1 -60.3 -46.6 53.2 56.1 67.5 647 658 A V H X S+ 0 0 2 -4,-1.7 4,-2.8 1,-0.2 5,-0.2 0.935 113.6 48.3 -63.1 -48.5 51.7 58.2 64.8 648 659 A R H X S+ 0 0 57 -4,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.935 113.1 47.1 -57.9 -48.7 51.6 55.4 62.2 649 660 A A H X S+ 0 0 40 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.893 112.5 50.0 -63.2 -40.6 50.0 52.9 64.6 650 661 A S H X S+ 0 0 0 -4,-2.3 4,-3.0 -5,-0.3 5,-0.3 0.957 111.9 46.8 -64.1 -49.3 47.4 55.4 65.8 651 662 A L H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.940 114.9 47.8 -55.8 -46.0 46.4 56.3 62.3 652 663 A E H < S+ 0 0 68 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.872 113.8 47.9 -66.2 -34.6 46.3 52.6 61.4 653 664 A R H X S+ 0 0 89 -4,-2.7 4,-0.6 -5,-0.2 -2,-0.2 0.925 114.8 42.5 -66.1 -49.1 44.3 51.9 64.6 654 665 A M H X S+ 0 0 13 -4,-3.0 4,-2.2 1,-0.2 5,-0.2 0.748 98.8 77.0 -75.2 -23.1 41.7 54.6 64.1 655 666 A A H X S+ 0 0 0 -4,-1.8 4,-2.4 -5,-0.3 15,-0.3 0.868 92.7 46.9 -59.0 -47.1 41.2 54.1 60.4 656 667 A P H > S+ 0 0 46 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.857 111.3 54.3 -66.2 -32.8 39.0 50.9 60.5 657 668 A L H X S+ 0 0 56 -4,-0.6 4,-1.9 2,-0.2 -2,-0.2 0.921 109.5 46.4 -63.6 -46.0 36.9 52.6 63.2 658 669 A V H X S+ 0 0 0 -4,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.890 109.7 54.5 -61.9 -40.9 36.4 55.6 60.9 659 670 A D H >< S+ 0 0 23 -4,-2.4 3,-0.5 1,-0.2 -1,-0.2 0.916 109.4 48.6 -55.9 -43.6 35.6 53.2 58.0 660 671 A R H 3< S+ 0 0 182 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.854 104.2 58.9 -66.0 -36.3 33.0 51.7 60.3 661 672 A Q H 3< S+ 0 0 84 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.764 110.2 50.7 -67.2 -23.7 31.5 55.1 61.1 662 673 A N << 0 0 32 -4,-1.2 -66,-0.0 -3,-0.5 -3,-0.0 -0.397 360.0 360.0-103.9-175.9 30.9 55.6 57.4 663 674 A A 0 0 99 -2,-0.1 -1,-0.1 5,-0.0 4,-0.1 0.305 360.0 360.0 179.2 360.0 29.2 53.4 54.7 664 ! 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 0.0 665 677 A V 0 0 166 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -41.7 27.6 54.6 49.6 666 678 A A + 0 0 65 2,-0.0 2,-0.4 -62,-0.0 0, 0.0 0.169 360.0 120.0 -89.7 17.5 30.2 56.9 48.0 667 679 A Y - 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0 0 1 -3,-2.4 4,-0.3 1,-0.1 -1,-0.2 -0.345 26.5-156.7 -65.9 141.6 47.7 75.7 57.0 698 710 A T S > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.1 5,-0.2 0.571 72.1 84.7 -96.4 -13.1 46.0 72.5 55.8 699 711 A E H > S+ 0 0 11 1,-0.2 4,-3.0 2,-0.2 5,-0.4 0.869 80.3 60.6 -64.1 -39.6 44.7 73.7 52.4 700 712 A P H > S+ 0 0 28 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.963 114.8 35.7 -56.1 -47.6 47.9 73.0 50.3 701 713 A I H > S+ 0 0 0 -4,-0.3 4,-2.6 1,-0.2 5,-0.2 0.904 118.4 50.5 -68.0 -42.7 47.8 69.3 51.2 702 714 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.898 113.1 45.9 -63.6 -41.2 44.0 69.0 51.2 703 715 A H H X S+ 0 0 12 -4,-3.0 4,-2.4 2,-0.2 5,-0.2 0.925 113.4 48.5 -69.7 -46.3 43.6 70.6 47.8 704 716 A R H X S+ 0 0 120 -4,-1.9 4,-2.3 -5,-0.4 -2,-0.2 0.934 116.5 43.2 -56.6 -48.4 46.5 68.6 46.2 705 717 A R H X S+ 0 0 42 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.842 112.4 51.6 -72.1 -35.1 45.1 65.3 47.6 706 718 A R H X S+ 0 0 28 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.932 111.9 47.6 -65.4 -43.5 41.5 66.1 46.7 707 719 A R H X S+ 0 0 86 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.902 110.2 52.9 -63.3 -42.0 42.5 66.9 43.1 708 720 A E H X S+ 0 0 65 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.922 109.2 49.9 -55.0 -46.8 44.6 63.7 43.1 709 721 A F H X S+ 0 0 22 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.921 110.7 48.7 -60.1 -44.5 41.5 61.8 44.1 710 722 A K H X S+ 0 0 48 -4,-2.3 4,-1.0 1,-0.2 -1,-0.2 0.879 109.4 52.6 -64.0 -40.2 39.3 63.4 41.4 711 723 A A H < S+ 0 0 41 -4,-2.3 3,-0.4 2,-0.2 -1,-0.2 0.914 111.3 45.8 -64.3 -42.8 41.9 62.7 38.7 712 724 A R H >< S+ 0 0 111 -4,-2.1 3,-2.1 1,-0.2 -2,-0.2 0.943 110.2 54.1 -63.4 -45.6 42.0 59.0 39.6 713 725 A A H 3< S+ 0 0 59 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.718 102.7 59.7 -60.8 -20.8 38.3 58.8 39.8 714 726 A A T 3< 0 0 88 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.379 360.0 360.0 -89.6 4.2 38.1 60.2 36.3 715 727 A E < 0 0 168 -3,-2.1 -3,-0.1 -4,-0.1 -2,-0.1 0.058 360.0 360.0-136.3 360.0 40.1 57.3 34.8