==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 06-JUL-10 3NUD . COMPND 2 MOLECULE: PROBABLE 3-DEOXY-D-ARABINO-HEPTULOSONATE 7-PHOSPH . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR E.J.PARKER,G.B.JAMESON,W.JIAO,C.J.WEBBY,E.N.BAKER,H.M.BAKER . 886 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33682.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 617 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 57 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 322 36.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 1 0 2 0 2 0 0 4 2 1 1 2 4 0 2 2 0 2 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 5 4 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 PARALLEL BRIDGES PER LADDER . 3 0 2 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 . 3 0 0 0 0 0 0 1 1 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 W 0 0 109 0, 0.0 451,-1.7 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 108.3 9.6 123.2 0.9 2 4 A T E -A 451 0A 82 449,-0.3 449,-0.2 2,-0.0 2,-0.1 -0.351 360.0-142.9-113.4-163.6 10.4 120.5 3.4 3 5 A V E -A 450 0A 22 447,-1.1 447,-1.6 -2,-0.1 445,-0.0 -0.510 7.0-146.1-172.1 94.5 9.2 116.9 3.7 4 6 A D E -A 449 0A 88 445,-0.3 445,-0.3 -2,-0.1 444,-0.2 -0.247 16.0-152.1 -61.9 153.3 8.6 115.1 7.0 5 7 A I E -A 448 0A 0 443,-2.2 443,-1.0 605,-0.1 -1,-0.0 -0.900 14.0-124.3-141.1 113.9 9.4 111.3 7.0 6 8 A P 0 0 42 0, 0.0 442,-0.3 0, 0.0 441,-0.1 0.468 360.0 360.0 -46.0-178.1 7.6 108.8 9.2 7 9 A I 0 0 96 439,-0.2 440,-0.1 440,-0.1 439,-0.0 0.147 360.0 360.0-151.8 360.0 8.8 106.2 11.8 8 ! 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 9 13 A P 0 0 109 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 92.4 9.9 97.3 17.0 10 14 A S - 0 0 88 1,-0.1 37,-0.1 39,-0.0 36,-0.0 -0.552 360.0-140.2 -74.1 113.7 12.5 97.9 19.7 11 15 A L - 0 0 72 -2,-0.5 -1,-0.1 1,-0.2 39,-0.0 0.181 50.6 -54.1 -51.0-176.6 15.1 95.1 19.8 12 16 A P - 0 0 114 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.447 65.3-119.9 -64.4 144.8 16.3 93.8 23.2 13 17 A P - 0 0 97 0, 0.0 3,-0.1 0, 0.0 6,-0.0 -0.288 37.1 -78.5 -81.4 172.4 17.6 96.6 25.4 14 18 A L - 0 0 44 1,-0.2 5,-0.1 241,-0.1 242,-0.0 -0.290 68.1 -70.9 -66.8 152.2 21.1 96.8 26.8 15 19 A P > - 0 0 40 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 -0.068 40.7-126.4 -39.1 140.5 22.0 94.6 29.8 16 20 A T H > S+ 0 0 97 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.856 108.5 53.7 -60.9 -34.4 20.3 95.8 33.1 17 21 A D H > S+ 0 0 111 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.933 110.2 42.7 -71.9 -42.2 23.6 95.9 34.8 18 22 A L H > S+ 0 0 15 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.742 112.1 58.1 -76.1 -17.9 25.4 98.2 32.3 19 23 A R H X S+ 0 0 87 -4,-1.5 4,-3.5 2,-0.2 5,-0.2 0.970 100.2 53.7 -78.5 -44.3 22.3 100.3 32.1 20 24 A T H X S+ 0 0 87 -4,-2.3 4,-2.4 1,-0.3 -1,-0.2 0.849 110.5 49.0 -53.3 -37.1 22.3 101.0 35.8 21 25 A R H X S+ 0 0 131 -4,-1.2 4,-1.5 2,-0.2 -1,-0.3 0.922 112.0 47.8 -69.8 -43.9 25.9 102.2 35.4 22 26 A L H >X S+ 0 0 9 -4,-1.9 4,-3.0 2,-0.2 3,-0.5 0.968 112.4 49.1 -58.2 -55.6 24.9 104.4 32.4 23 27 A D H 3X S+ 0 0 77 -4,-3.5 4,-1.5 1,-0.3 -2,-0.2 0.934 109.8 51.4 -48.3 -54.3 21.9 105.8 34.3 24 28 A A H 3< S+ 0 0 64 -4,-2.4 -1,-0.3 -5,-0.2 4,-0.2 0.832 114.0 47.1 -52.4 -35.5 24.1 106.6 37.3 25 29 A A H X< S+ 0 0 10 -4,-1.5 3,-2.0 -3,-0.5 -2,-0.2 0.968 110.5 46.1 -76.3 -50.6 26.4 108.3 35.0 26 30 A L H 3< S+ 0 0 29 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.619 94.9 80.0 -71.7 -10.3 24.0 110.4 32.9 27 31 A A T 3< S+ 0 0 85 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.704 75.1 95.3 -66.2 -21.3 22.4 111.5 36.2 28 32 A K S < S- 0 0 68 -3,-2.0 2,-0.1 -4,-0.2 258,-0.1 -0.215 96.3 -85.2 -65.2 161.3 25.2 113.9 36.6 29 33 A P - 0 0 98 0, 0.0 258,-2.4 0, 0.0 2,-0.4 -0.519 44.7-150.5 -76.4 140.6 24.6 117.4 35.4 30 34 A A - 0 0 50 256,-0.2 3,-0.3 257,-0.2 2,-0.2 -0.887 4.5-143.7-107.8 144.9 25.3 118.0 31.7 31 35 A A S S+ 0 0 25 -2,-0.4 250,-0.1 1,-0.2 249,-0.0 -0.629 72.9 10.9-100.3 158.9 26.4 121.2 30.1 32 36 A Q S S+ 0 0 47 -2,-0.2 -1,-0.2 1,-0.1 249,-0.0 0.728 84.7 153.8 52.2 36.3 25.5 122.8 26.8 33 37 A Q - 0 0 42 -3,-0.3 -1,-0.1 1,-0.1 214,-0.1 -0.570 49.3 -93.7 -94.4 158.9 22.7 120.3 26.1 34 38 A P - 0 0 16 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.386 26.3-134.5 -70.0 154.8 19.6 120.9 23.9 35 39 A T + 0 0 89 -2,-0.1 125,-0.1 2,-0.0 3,-0.1 -0.349 55.4 131.9-108.8 46.6 16.4 122.2 25.5 36 40 A W - 0 0 25 -2,-0.3 125,-0.1 1,-0.1 2,-0.0 -0.516 66.0 -77.0 -94.1 168.3 13.8 119.9 23.9 37 41 A P > - 0 0 55 0, 0.0 4,-2.4 0, 0.0 5,-0.2 -0.352 32.3-135.9 -65.1 146.1 11.0 117.9 25.5 38 42 A A H > S+ 0 0 80 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.846 103.2 54.6 -72.0 -32.9 12.1 114.7 27.3 39 43 A D H > S+ 0 0 116 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.934 111.3 41.8 -67.0 -49.5 9.3 112.8 25.8 40 44 A Q H > S+ 0 0 64 1,-0.2 4,-2.0 2,-0.2 3,-0.3 0.973 113.3 54.0 -63.4 -48.6 10.0 113.7 22.2 41 45 A A H X S+ 0 0 2 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.779 106.4 54.5 -55.0 -30.1 13.8 113.1 22.8 42 46 A L H X S+ 0 0 86 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.930 104.3 53.0 -68.6 -47.1 12.9 109.6 24.1 43 47 A A H X S+ 0 0 54 -4,-1.8 4,-1.6 -3,-0.3 -2,-0.2 0.926 111.6 46.3 -52.7 -50.2 11.0 108.7 21.0 44 48 A M H X S+ 0 0 5 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.886 108.6 53.8 -64.5 -43.1 14.0 109.6 18.9 45 49 A R H X S+ 0 0 32 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.930 106.9 54.7 -56.1 -40.1 16.5 107.8 21.1 46 50 A T H < S+ 0 0 50 -4,-2.6 4,-0.4 2,-0.2 -2,-0.2 0.862 105.4 51.8 -63.8 -35.2 14.3 104.7 20.6 47 51 A V H >< S+ 0 0 17 -4,-1.6 3,-1.5 1,-0.2 4,-0.3 0.985 115.0 41.3 -61.4 -50.8 14.5 105.1 16.9 48 52 A L H 3< S+ 0 0 0 -4,-2.2 3,-0.4 1,-0.3 -2,-0.2 0.642 96.8 79.1 -77.5 -17.1 18.3 105.2 17.1 49 53 A E T 3< S+ 0 0 92 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.717 107.7 28.6 -61.6 -16.3 18.4 102.5 19.7 50 54 A S S < S+ 0 0 22 -3,-1.5 486,-0.5 -4,-0.4 -1,-0.2 0.373 92.8 112.1-132.9 9.4 18.0 99.9 16.9 51 55 A V S S- 0 0 2 -3,-0.4 485,-0.1 -4,-0.3 484,-0.1 -0.242 79.6 -82.9 -75.4 166.7 19.4 101.4 13.7 52 56 A P - 0 0 0 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.490 54.7-111.4 -65.1 138.9 22.6 100.1 12.0 53 57 A P - 0 0 5 0, 0.0 218,-0.2 0, 0.0 201,-0.0 -0.385 7.2-136.8 -81.7 156.7 25.7 101.5 13.6 54 58 A V S S+ 0 0 0 216,-2.1 2,-0.2 200,-0.1 217,-0.2 0.891 92.1 16.4 -78.5 -44.3 28.1 103.9 12.0 55 59 A T S S- 0 0 0 215,-1.3 215,-0.1 217,-0.2 218,-0.1 -0.608 78.6-133.5-109.1 179.6 31.2 102.1 13.2 56 60 A V >> - 0 0 8 -2,-0.2 4,-1.2 569,-0.1 3,-0.7 -0.946 24.2-110.7-130.9 159.7 31.6 98.5 14.5 57 61 A P H 3> S+ 0 0 32 0, 0.0 4,-2.8 0, 0.0 3,-0.3 0.862 113.0 57.4 -57.5 -43.2 33.5 97.3 17.6 58 62 A S H 3> S+ 0 0 56 1,-0.3 4,-0.9 2,-0.2 5,-0.1 0.847 105.7 54.1 -61.6 -28.6 36.3 95.4 15.8 59 63 A E H <> S+ 0 0 25 -3,-0.7 4,-2.2 2,-0.2 -1,-0.3 0.918 111.6 43.5 -65.6 -41.4 37.1 98.7 14.1 60 64 A I H X S+ 0 0 2 -4,-1.2 4,-2.9 -3,-0.3 -2,-0.2 0.905 110.8 53.7 -74.4 -38.7 37.4 100.5 17.4 61 65 A V H X S+ 0 0 70 -4,-2.8 4,-0.7 1,-0.2 -1,-0.2 0.670 112.8 46.2 -68.1 -24.4 39.4 97.7 19.1 62 66 A R H X S+ 0 0 117 -4,-0.9 4,-1.5 -5,-0.3 -2,-0.2 0.828 109.2 52.2 -84.8 -37.8 41.8 98.0 16.2 63 67 A L H >X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 3,-1.0 0.972 106.3 55.9 -59.6 -48.4 42.0 101.8 16.3 64 68 A Q H 3X S+ 0 0 36 -4,-2.9 4,-1.6 1,-0.3 -1,-0.2 0.880 104.3 54.3 -48.8 -46.3 42.8 101.6 20.0 65 69 A E H 3X S+ 0 0 124 -4,-0.7 4,-1.0 1,-0.2 -1,-0.3 0.838 110.8 44.0 -56.8 -40.9 45.7 99.3 19.0 66 70 A Q H S+ 0 0 73 -4,-1.0 5,-2.1 2,-0.2 6,-0.9 0.894 108.7 57.6 -72.2 -39.2 51.7 102.9 19.2 70 74 A V H ><5S+ 0 0 0 -4,-2.3 3,-1.0 4,-0.2 5,-0.4 0.949 112.1 42.5 -53.4 -43.3 50.9 106.5 18.6 71 75 A A H 3<5S+ 0 0 14 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.784 106.5 61.1 -77.7 -27.4 51.2 106.9 22.4 72 76 A K T 3<5S- 0 0 82 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.168 120.4-106.8 -83.9 19.9 54.3 104.7 22.7 73 77 A G T < 5S+ 0 0 29 -3,-1.0 -3,-0.2 2,-0.2 -2,-0.1 0.906 96.3 102.6 58.7 45.1 56.1 107.2 20.4 74 78 A E S S+ 0 0 1 -2,-0.3 3,-0.5 1,-0.2 -1,-0.1 0.730 106.7 59.0 -70.0 -25.3 23.5 118.6 6.4 88 92 A M T 3 S+ 0 0 118 1,-0.2 -1,-0.2 801,-0.1 -3,-0.0 0.771 107.7 43.3 -79.7 -30.6 23.4 120.7 3.3 89 93 A D T 3 S+ 0 0 62 -3,-0.3 2,-2.8 1,-0.1 -1,-0.2 0.210 78.7 114.2 -91.7 3.6 27.1 120.2 2.4 90 94 A N < + 0 0 4 -3,-0.5 2,-0.2 4,-0.1 -1,-0.1 -0.362 55.7 129.4 -71.0 61.1 26.7 116.5 3.3 91 95 A T S > S- 0 0 30 -2,-2.8 4,-2.0 404,-0.1 5,-0.2 -0.679 74.2-104.2-120.5 170.5 27.4 115.9 -0.3 92 96 A E H > S+ 0 0 44 1,-0.2 4,-2.1 -2,-0.2 5,-0.2 0.836 116.4 46.0 -68.9 -35.9 29.7 113.7 -2.4 93 97 A P H > S+ 0 0 65 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.826 111.2 53.4 -78.2 -27.7 32.1 116.5 -3.5 94 98 A H H > S+ 0 0 18 -3,-0.2 4,-1.7 2,-0.2 316,-0.3 0.911 114.4 39.2 -72.9 -42.8 32.4 117.9 -0.1 95 99 A I H X S+ 0 0 3 -4,-2.0 4,-2.9 2,-0.2 5,-0.3 0.896 113.0 55.4 -73.2 -44.5 33.4 114.6 1.6 96 100 A R H X S+ 0 0 78 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.889 110.9 50.7 -50.9 -38.2 35.6 113.6 -1.4 97 101 A G H X S+ 0 0 2 -4,-1.3 4,-3.1 2,-0.2 -2,-0.2 0.925 110.8 42.0 -66.8 -50.3 37.2 116.9 -0.6 98 102 A N H X S+ 0 0 6 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.868 114.8 51.9 -77.0 -28.9 37.9 116.5 3.1 99 103 A V H X S+ 0 0 2 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.954 112.2 47.4 -67.1 -43.6 39.0 113.0 2.7 100 104 A R H X S+ 0 0 63 -4,-2.1 4,-2.7 -5,-0.3 5,-0.3 0.975 110.3 50.3 -60.9 -54.5 41.4 114.1 -0.0 101 105 A A H X S+ 0 0 3 -4,-3.1 4,-2.1 1,-0.2 -1,-0.2 0.910 112.3 49.9 -49.4 -44.8 42.8 117.0 2.0 102 106 A L H X S+ 0 0 2 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.925 110.2 47.5 -63.8 -46.5 43.3 114.6 4.9 103 107 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.941 109.1 54.1 -64.2 -46.7 45.1 112.0 2.9 104 108 A Q H X S+ 0 0 12 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.918 110.3 47.5 -48.2 -47.4 47.4 114.5 1.2 105 109 A M H X S+ 0 0 0 -4,-2.1 4,-2.2 -5,-0.3 5,-0.3 0.895 109.5 55.5 -62.2 -38.7 48.4 115.7 4.7 106 110 A A H X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.2 5,-0.3 0.948 104.2 52.4 -59.6 -47.2 48.9 112.1 5.8 107 111 A V H X S+ 0 0 7 -4,-2.5 4,-2.1 1,-0.2 5,-0.2 0.931 112.1 44.3 -60.1 -47.3 51.4 111.4 3.0 108 112 A V H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.851 117.6 43.4 -67.0 -39.3 53.6 114.3 3.8 109 113 A L H X S+ 0 0 0 -4,-2.2 4,-3.2 2,-0.2 6,-0.3 0.811 109.0 58.2 -74.9 -35.5 53.6 113.8 7.6 110 114 A T H X>S+ 0 0 41 -4,-3.1 4,-1.1 -5,-0.3 5,-1.1 0.969 112.8 40.6 -56.2 -48.7 54.0 110.0 7.2 111 115 A Y H <5S+ 0 0 74 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.907 116.5 50.7 -66.9 -43.8 57.2 110.7 5.3 112 116 A G H <5S+ 0 0 3 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.905 116.9 37.5 -59.8 -46.5 58.2 113.5 7.7 113 117 A A H <5S- 0 0 12 -4,-3.2 -1,-0.2 2,-0.2 -2,-0.2 0.579 97.5-139.2 -83.4 -13.0 57.7 111.5 10.9 114 118 A S T <5S+ 0 0 106 -4,-1.1 -3,-0.2 -5,-0.3 -4,-0.1 0.860 72.7 91.6 57.1 29.2 59.1 108.4 9.2 115 119 A M S - 0 0 28 4,-2.4 3,-0.7 -2,-0.4 -1,-0.1 0.206 31.7 -85.4 -84.3-168.8 23.2 135.7 19.3 137 141 A A T 3 S+ 0 0 103 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.697 128.3 46.2 -78.2 -16.9 24.2 138.9 17.4 138 142 A L T 3 S- 0 0 128 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.367 121.0-106.3-100.6 -1.0 20.9 139.1 15.6 139 143 A G S < S+ 0 0 50 -3,-0.7 2,-0.3 1,-0.3 -2,-0.1 0.870 78.2 125.7 77.6 39.7 18.9 138.4 18.7 140 144 A L S S- 0 0 38 14,-0.0 -4,-2.4 3,-0.0 2,-0.4 -0.854 75.6 -80.5-121.0 156.1 17.9 134.9 17.9 141 145 A R B -J 135 0C 74 -2,-0.3 -6,-0.2 -6,-0.2 3,-0.1 -0.436 67.5 -97.4 -54.0 116.6 18.3 131.6 19.9 142 146 A S - 0 0 0 -8,-1.3 2,-0.4 -2,-0.4 -1,-0.1 0.087 33.7-111.8 -40.5 139.6 21.9 130.7 19.1 143 147 A Y - 0 0 4 1,-0.1 -1,-0.1 -3,-0.1 3,-0.1 -0.708 33.4-175.9 -73.1 127.8 22.6 128.1 16.4 144 148 A R - 0 0 31 -2,-0.4 -15,-1.8 1,-0.4 3,-0.1 0.058 51.5 -69.3-119.6 29.4 23.9 125.0 18.0 145 149 A G >> - 0 0 4 -17,-0.3 3,-2.6 1,-0.1 4,-2.4 0.030 53.6 -83.2 93.3 151.0 24.7 122.7 15.1 146 150 A D T 34 S+ 0 0 15 -61,-0.5 -18,-0.2 1,-0.3 -1,-0.1 0.705 124.7 67.5 -66.2 -15.2 22.4 120.9 12.6 147 151 A M T 34 S+ 0 0 4 -20,-3.5 -1,-0.3 -3,-0.1 -19,-0.2 0.722 117.4 22.8 -75.7 -14.7 22.0 118.1 15.1 148 152 A I T <4 S- 0 0 0 -3,-2.6 13,-1.8 -21,-0.5 2,-0.2 0.794 129.7 -21.5-117.1 -54.4 20.1 120.6 17.3 149 153 A N < - 0 0 0 -4,-2.4 -1,-0.4 11,-0.2 2,-0.3 -0.826 69.9 -82.9-150.6-172.5 18.7 123.5 15.2 150 154 A G - 0 0 5 7,-2.2 4,-0.2 -2,-0.2 -4,-0.0 -0.790 16.8-134.1-112.8 151.2 19.1 125.3 11.9 151 155 A F S S+ 0 0 112 -2,-0.3 -1,-0.1 2,-0.1 -8,-0.1 0.768 70.2 113.6 -67.3 -30.3 21.4 128.1 10.6 152 156 A A S S- 0 0 45 1,-0.2 2,-3.0 5,-0.1 -2,-0.1 -0.251 77.4-122.3 -49.0 121.6 18.6 130.0 8.9 153 157 A P S S+ 0 0 82 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.316 74.9 110.7 -66.3 62.7 18.3 133.3 10.8 154 158 A D S > S- 0 0 70 -2,-3.0 4,-1.4 -4,-0.2 -4,-0.1 -0.992 73.6-124.9-139.7 146.1 14.6 132.8 11.7 155 159 A A T 4 S+ 0 0 65 -2,-0.3 4,-0.4 1,-0.2 -1,-0.1 0.837 109.2 52.0 -55.3 -41.1 12.9 132.1 15.1 156 160 A A T >4 S+ 0 0 80 1,-0.2 3,-1.7 2,-0.2 -1,-0.2 0.961 109.0 48.4 -61.8 -51.5 11.2 128.9 13.8 157 161 A A T 34 S+ 0 0 29 1,-0.3 -7,-2.2 -8,-0.1 -1,-0.2 0.744 105.6 60.3 -62.3 -27.6 14.4 127.3 12.5 158 162 A R T 3< S+ 0 0 9 -4,-1.4 2,-0.3 -9,-0.2 -1,-0.3 0.547 78.2 106.7 -86.1 -2.0 16.3 128.1 15.7 159 163 A E S < S- 0 0 99 -3,-1.7 2,-0.4 -4,-0.4 -9,-0.1 -0.570 83.6-106.3 -80.9 130.7 14.0 126.0 17.9 160 164 A H - 0 0 15 -2,-0.3 -11,-0.2 -125,-0.1 -1,-0.1 -0.421 38.4-168.0 -64.6 113.6 15.6 122.8 19.0 161 165 A D > - 0 0 38 -13,-1.8 3,-2.2 -2,-0.4 4,-0.2 -0.895 17.3-157.3-111.0 120.7 14.1 119.8 17.1 162 166 A P T >> S+ 0 0 1 0, 0.0 3,-1.7 0, 0.0 4,-0.5 0.637 89.1 74.7 -73.5 -13.1 14.8 116.3 18.3 163 167 A S H >> S+ 0 0 1 1,-0.3 4,-1.9 2,-0.2 3,-0.6 0.728 81.5 73.8 -64.8 -21.7 14.0 114.8 14.8 164 168 A R H <> S+ 0 0 33 -3,-2.2 4,-1.8 1,-0.2 -1,-0.3 0.721 83.4 67.6 -66.5 -15.9 17.4 116.3 14.1 165 169 A L H <> S+ 0 0 0 -3,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.932 105.8 39.0 -61.5 -46.5 18.7 113.4 16.0 166 170 A V H <>S+ 0 0 9 -4,-3.3 3,-1.9 1,-0.2 5,-0.8 0.954 112.8 52.2 -69.5 -45.7 36.3 106.0 -1.3 183 187 A T H 3<5S+ 0 0 15 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.673 111.1 48.5 -67.7 -20.2 39.0 105.0 1.1 184 188 A S T 3<5S+ 0 0 70 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.235 110.8 56.1-101.9 -0.5 38.9 101.4 -0.2 185 189 A S T X 5S- 0 0 31 -3,-1.9 3,-0.9 -4,-0.2 -3,-0.1 -0.216 115.1 -62.5-107.0-150.5 39.1 102.3 -3.9 186 190 A G G > 5S+ 0 0 39 1,-0.2 3,-1.3 2,-0.1 -3,-0.1 0.513 113.1 84.8 -79.7 -4.5 41.6 104.4 -5.9 187 191 A L G 3 - 0 0 45 -3,-1.3 4,-2.8 1,-0.2 5,-0.2 -0.632 55.7-137.3 -69.6 124.9 46.0 105.2 -3.7 190 194 A L H > S+ 0 0 20 -2,-0.5 4,-1.5 2,-0.2 -1,-0.2 0.849 101.0 44.7 -55.0 -39.8 49.3 106.4 -2.3 191 195 A H H >> S+ 0 0 72 1,-0.2 4,-1.7 2,-0.2 3,-0.8 0.993 114.2 46.5 -69.9 -56.8 50.6 107.4 -5.8 192 196 A L H 3> S+ 0 0 58 1,-0.3 4,-0.6 2,-0.2 -2,-0.2 0.813 110.2 57.7 -53.9 -32.9 47.4 109.0 -7.0 193 197 A V H >< S+ 0 0 0 -4,-2.8 3,-0.8 1,-0.2 4,-0.4 0.905 106.2 46.0 -68.9 -38.1 47.3 110.9 -3.7 194 198 A H H XX S+ 0 0 1 -4,-1.5 4,-2.7 -3,-0.8 3,-0.8 0.745 96.9 72.5 -79.1 -23.7 50.7 112.5 -4.1 195 199 A D H 3X S+ 0 0 65 -4,-1.7 4,-1.5 1,-0.3 -1,-0.3 0.803 96.0 54.2 -53.6 -34.6 50.1 113.5 -7.6 196 200 A W H S+ 0 0 0 -3,-0.8 4,-1.2 -4,-0.4 -2,-0.2 0.891 106.7 54.3 -80.0 -41.9 50.6 117.4 -4.0 198 202 A R H >X S+ 0 0 81 -4,-2.7 4,-1.4 1,-0.3 3,-0.9 0.927 109.2 49.3 -61.5 -38.0 53.1 117.6 -6.8 199 203 A E H 3X S+ 0 0 101 -4,-1.5 4,-2.5 1,-0.3 -1,-0.3 0.804 103.8 60.1 -73.2 -26.6 50.6 119.8 -8.7 200 204 A F H 3< S+ 0 0 16 -4,-0.7 4,-0.5 1,-0.2 -1,-0.3 0.759 104.3 51.8 -66.4 -23.4 50.2 121.9 -5.5 201 205 A V H << S+ 0 0 12 -4,-1.2 -2,-0.2 -3,-0.9 -1,-0.2 0.819 113.3 42.2 -85.8 -31.2 53.9 122.6 -5.7 202 206 A R H < S+ 0 0 154 -4,-1.4 -2,-0.2 -5,-0.2 -3,-0.1 0.895 121.6 40.4 -72.2 -45.0 53.7 123.7 -9.4 203 207 A T S < S+ 0 0 106 -4,-2.5 -2,-0.2 -5,-0.1 -3,-0.1 0.354 98.4 86.8 -97.9 6.2 50.5 125.7 -8.9 204 208 A S - 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0 0 33 4,-2.6 3,-2.4 -2,-0.4 4,-0.2 -0.429 34.9 -72.5-110.7-171.2 -5.1 92.2 -3.7 581 141 B A T 3 S+ 0 0 104 1,-0.3 -2,-0.0 2,-0.2 5,-0.0 0.593 127.5 46.5 -60.0 -18.6 -6.7 89.3 -1.8 582 142 B L T 3 S- 0 0 133 2,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.485 120.0-100.5-105.7 -4.9 -8.2 91.5 0.9 583 143 B G S < S+ 0 0 58 -3,-2.4 2,-0.3 1,-0.3 -2,-0.2 0.624 84.5 121.2 93.2 18.5 -9.7 94.2 -1.3 584 144 B L S S- 0 0 24 -4,-0.2 -4,-2.6 1,-0.1 -1,-0.3 -0.762 76.8 -87.5-108.4 156.6 -6.8 96.7 -0.7 585 145 B R B -U 579 0F 58 -2,-0.3 -6,-0.2 -6,-0.2 13,-0.1 -0.386 64.1 -97.1 -57.0 133.3 -4.4 98.3 -3.1 586 146 B S - 0 0 1 -8,-3.1 2,-0.4 1,-0.1 -1,-0.1 -0.233 32.2-111.8 -56.4 148.8 -1.5 95.8 -3.4 587 147 B Y - 0 0 7 1,-0.1 -1,-0.1 -3,-0.1 3,-0.1 -0.705 33.3-178.2 -82.4 127.9 1.6 96.3 -1.3 588 148 B R - 0 0 20 -2,-0.4 -15,-1.2 1,-0.4 3,-0.1 0.119 53.1 -71.0-120.2 21.5 4.5 97.2 -3.6 589 149 B G >> - 0 0 2 -17,-0.3 3,-2.3 1,-0.1 4,-2.0 0.056 54.2 -80.4 101.2 150.4 7.4 97.4 -1.2 590 150 B D T 34 S+ 0 0 16 -61,-0.4 -18,-0.2 1,-0.3 -1,-0.1 0.685 124.3 67.4 -59.3 -20.6 8.3 100.0 1.5 591 151 B M T 34 S+ 0 0 4 -20,-2.3 -1,-0.3 -3,-0.1 -19,-0.1 0.752 117.4 22.8 -67.9 -24.1 9.7 102.3 -1.2 592 152 B I T <4 S- 0 0 0 -3,-2.3 13,-2.6 -21,-0.5 2,-0.2 0.813 130.9 -21.3-108.8 -55.0 6.1 102.8 -2.5 593 153 B N S < S- 0 0 0 -4,-2.0 -1,-0.3 11,-0.2 2,-0.3 -0.719 72.3 -80.1-144.3-166.1 3.5 102.0 0.2 594 154 B G - 0 0 3 7,-2.0 4,-0.2 -2,-0.2 -6,-0.0 -0.801 16.0-135.3-114.3 152.3 3.1 100.0 3.5 595 155 B F S S+ 0 0 116 -2,-0.3 -1,-0.1 2,-0.1 -8,-0.1 0.840 71.6 111.8 -68.1 -39.3 2.6 96.4 4.5 596 156 B A S S- 0 0 45 1,-0.2 2,-2.1 5,-0.1 -2,-0.1 -0.083 79.2-118.9 -36.2 130.0 -0.1 97.3 7.0 597 157 B P S S+ 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.465 77.9 95.7 -82.0 71.4 -3.4 95.9 5.8 598 158 B D S > S- 0 0 71 -2,-2.1 4,-1.1 -4,-0.2 3,-0.4 -0.972 78.2-120.2-152.5 150.2 -5.3 99.2 5.5 599 159 B A H > S+ 0 0 69 -2,-0.3 4,-0.6 1,-0.2 3,-0.5 0.849 110.1 62.2 -57.3 -36.5 -6.0 101.7 2.7 600 160 B A H >4 S+ 0 0 75 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.946 106.5 42.4 -54.9 -54.1 -4.3 104.4 4.5 601 161 B A H 34 S+ 0 0 28 -3,-0.4 -7,-2.0 1,-0.2 -1,-0.3 0.658 109.0 61.0 -66.1 -21.4 -1.0 102.7 4.6 602 162 B R H 3< S+ 0 0 11 -4,-1.1 2,-0.3 -3,-0.5 -1,-0.2 0.494 72.4 115.8 -88.5 -4.2 -1.3 101.6 1.0 603 163 B E S << S- 0 0 118 -3,-1.3 2,-0.1 -4,-0.6 -123,-0.1 -0.487 80.4-108.7 -68.9 127.7 -1.5 105.1 -0.4 604 164 B H - 0 0 18 -2,-0.3 -11,-0.2 -11,-0.1 -1,-0.1 -0.408 40.0-162.2 -63.8 126.7 1.5 105.6 -2.6 605 165 B D > - 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