==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/ISOMERASE 16-OCT-08 2W1A . COMPND 2 MOLECULE: 3-DEOXY-D-ARABINO-HEPTULOSONATE 7-PHOSPHATE SYNTH . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.OKVIST,S.SASSO,K.RODERER,M.GAMPER,G.CODONI,U.KRENGEL, P.KA . 1057 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43612.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 736 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 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 . 52 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 425 40.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 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 2 0 2 0 2 2 0 5 1 3 2 4 2 0 2 0 2 1 2 0 0 0 0 0 0 0 2 RESIDUES PER ALPHA HELIX . 6 2 4 4 4 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 PARALLEL BRIDGES PER LADDER . 4 0 2 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 3 2 0 0 0 0 0 2 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 3 A W 0 0 104 0, 0.0 460,-3.8 0, 0.0 461,-0.7 0.000 360.0 360.0 360.0 -57.9 10.2 125.8 0.5 2 4 A T E -A 460 0A 74 458,-0.3 2,-0.4 459,-0.1 494,-0.0 -0.908 360.0-139.8-130.7 154.2 10.5 122.5 2.6 3 5 A V E -A 459 0A 19 456,-3.2 456,-2.4 -2,-0.3 2,-0.6 -0.908 17.3-135.2-111.4 141.8 9.4 118.9 2.5 4 6 A D E -A 458 0A 88 -2,-0.4 454,-0.2 454,-0.2 612,-0.1 -0.863 17.7-165.9 -97.6 117.2 8.2 116.9 5.5 5 7 A I E -A 457 0A 10 452,-3.0 452,-3.2 -2,-0.6 612,-0.0 -0.918 21.1-126.3-105.9 112.7 9.7 113.4 5.7 6 8 A P E -A 456 0A 43 0, 0.0 2,-0.8 0, 0.0 450,-0.3 -0.289 13.2-133.3 -53.3 134.6 8.0 111.0 8.2 7 9 A I - 0 0 16 448,-2.6 2,-0.2 2,-0.0 42,-0.0 -0.863 26.7-128.4 -90.1 110.8 10.2 109.3 10.8 8 10 A D - 0 0 40 -2,-0.8 2,-0.8 1,-0.1 448,-0.0 -0.457 12.7-139.4 -64.2 125.2 9.1 105.7 10.7 9 11 A Q - 0 0 150 -2,-0.2 -1,-0.1 446,-0.0 532,-0.1 -0.817 34.1-177.3 -87.4 111.0 8.3 104.5 14.2 10 12 A L - 0 0 63 -2,-0.8 42,-0.1 1,-0.1 531,-0.0 -0.679 29.5 -80.1-120.3 162.6 9.8 101.0 14.3 11 13 A P - 0 0 71 0, 0.0 -1,-0.1 0, 0.0 2,-0.0 -0.316 47.2-116.8 -70.7 140.7 10.0 98.1 16.8 12 14 A S - 0 0 83 1,-0.1 37,-0.1 -2,-0.0 40,-0.0 -0.280 18.0-136.4 -71.7 153.6 12.6 98.2 19.5 13 15 A L - 0 0 66 1,-0.2 -1,-0.1 38,-0.0 38,-0.0 -0.430 52.3 -59.7 -92.7 175.3 15.5 95.7 19.9 14 16 A P - 0 0 121 0, 0.0 -1,-0.2 0, 0.0 2,-0.0 -0.285 64.5-107.2 -54.0 145.4 16.4 94.2 23.3 15 17 A P - 0 0 101 0, 0.0 3,-0.1 0, 0.0 -3,-0.0 -0.307 39.7 -89.1 -69.7 159.8 17.4 96.8 25.9 16 18 A L - 0 0 43 1,-0.1 5,-0.1 2,-0.1 246,-0.0 -0.264 66.0 -73.1 -60.7 155.7 21.0 97.3 27.0 17 19 A P > - 0 0 37 0, 0.0 4,-2.0 0, 0.0 5,-0.2 -0.233 41.2-123.9 -57.7 146.2 22.0 95.1 30.0 18 20 A T H > S+ 0 0 92 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.855 107.7 52.6 -59.4 -40.3 20.4 96.2 33.3 19 21 A D H > S+ 0 0 110 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.913 111.4 45.2 -65.4 -42.8 23.8 96.5 35.2 20 22 A L H > S+ 0 0 9 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.850 112.5 52.6 -68.7 -35.1 25.4 98.8 32.5 21 23 A R H X S+ 0 0 85 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.839 105.0 54.3 -66.5 -39.5 22.2 100.9 32.4 22 24 A T H X S+ 0 0 86 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.898 111.4 46.1 -58.5 -42.6 22.2 101.4 36.1 23 25 A R H X S+ 0 0 138 -4,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.863 111.1 50.9 -70.2 -38.9 25.8 102.7 35.8 24 26 A L H X S+ 0 0 13 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.889 109.0 53.5 -62.7 -40.1 24.9 104.9 32.8 25 27 A D H X S+ 0 0 91 -4,-2.4 4,-0.8 2,-0.2 -2,-0.2 0.908 107.2 49.8 -60.8 -46.6 21.9 106.3 34.9 26 28 A A H < S+ 0 0 71 -4,-1.9 3,-0.4 1,-0.2 -1,-0.2 0.902 113.9 47.7 -57.1 -41.2 24.2 107.3 37.8 27 29 A A H >< S+ 0 0 9 -4,-1.7 3,-1.4 1,-0.2 -2,-0.2 0.917 110.7 47.6 -68.7 -47.0 26.6 109.0 35.4 28 30 A L H 3< S+ 0 0 34 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.492 94.0 77.5 -80.5 -1.6 24.0 111.0 33.5 29 31 A A T 3< S+ 0 0 85 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.575 78.0 95.5 -72.7 -13.9 22.4 112.2 36.8 30 32 A K S < S- 0 0 63 -3,-1.4 251,-0.1 -4,-0.2 252,-0.1 -0.466 95.4 -85.3 -75.8 153.7 25.4 114.6 36.9 31 33 A P - 0 0 104 0, 0.0 251,-2.1 0, 0.0 2,-0.5 -0.341 42.0-154.6 -63.7 135.9 24.8 118.2 35.7 32 34 A A - 0 0 41 249,-0.2 3,-0.5 250,-0.2 2,-0.2 -0.958 6.7-144.7-113.4 124.2 25.4 118.6 31.9 33 35 A A S S+ 0 0 29 -2,-0.5 242,-0.0 1,-0.2 243,-0.0 -0.482 73.1 14.9 -80.6 152.4 26.4 122.0 30.4 34 36 A Q S S+ 0 0 51 1,-0.2 -1,-0.2 -2,-0.2 97,-0.1 0.754 81.4 158.9 67.3 31.3 25.2 123.4 27.1 35 37 A Q - 0 0 47 -3,-0.5 -1,-0.2 1,-0.1 208,-0.1 -0.575 46.8 -96.9 -91.2 150.5 22.3 121.0 26.4 36 38 A P - 0 0 15 0, 0.0 -1,-0.1 0, 0.0 114,-0.0 -0.247 25.1-139.1 -56.6 154.0 19.4 121.6 24.0 37 39 A T + 0 0 89 2,-0.0 3,-0.1 3,-0.0 -2,-0.0 0.111 56.0 130.2-108.7 16.5 16.2 122.9 25.7 38 40 A W S S- 0 0 19 1,-0.1 125,-0.1 2,-0.1 5,-0.0 -0.328 71.4 -79.8 -61.8 154.1 13.7 120.7 23.7 39 41 A P > - 0 0 61 0, 0.0 4,-2.4 0, 0.0 3,-0.2 -0.270 32.8-126.8 -61.0 145.5 11.1 118.8 25.8 40 42 A A H > S+ 0 0 83 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.792 107.3 53.3 -64.6 -34.7 12.2 115.5 27.5 41 43 A D H > S+ 0 0 117 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.846 111.0 46.8 -73.1 -32.6 9.3 113.4 26.0 42 44 A Q H > S+ 0 0 93 -3,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.908 112.2 50.6 -70.8 -45.4 10.2 114.5 22.5 43 45 A A H X S+ 0 0 3 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.921 110.3 50.7 -53.8 -47.4 13.9 113.8 23.2 44 46 A L H X S+ 0 0 87 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.879 106.9 53.9 -60.2 -41.8 12.9 110.4 24.5 45 47 A A H X S+ 0 0 48 -4,-1.7 4,-1.1 2,-0.2 -1,-0.2 0.909 112.1 44.0 -60.1 -42.8 10.9 109.7 21.3 46 48 A M H X S+ 0 0 14 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.859 110.4 54.3 -73.2 -37.4 13.9 110.5 19.1 47 49 A R H X S+ 0 0 36 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.920 104.7 55.9 -57.2 -43.8 16.3 108.5 21.3 48 50 A T H < S+ 0 0 50 -4,-2.2 4,-0.4 2,-0.2 -1,-0.2 0.860 107.5 48.6 -58.7 -38.3 14.0 105.5 20.9 49 51 A V H >< S+ 0 0 27 -4,-1.1 3,-1.3 1,-0.2 4,-0.4 0.952 113.2 47.0 -63.7 -50.2 14.3 105.7 17.1 50 52 A L H >< S+ 0 0 0 -4,-2.2 3,-0.7 1,-0.2 -2,-0.2 0.752 97.5 72.0 -67.3 -25.8 18.1 106.0 17.2 51 53 A E T 3< S+ 0 0 87 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.720 106.3 36.8 -62.0 -23.0 18.4 103.0 19.6 52 54 A S T < S+ 0 0 13 -3,-1.3 493,-0.3 -4,-0.4 -1,-0.2 0.438 92.0 106.4-111.5 -0.7 17.5 100.6 16.8 53 55 A V S < S- 0 0 25 -3,-0.7 491,-0.1 -4,-0.4 492,-0.1 -0.346 82.9 -87.1 -75.7 156.9 19.2 102.1 13.7 54 56 A P - 0 0 4 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.404 54.6-107.9 -58.0 139.7 22.4 100.6 12.1 55 57 A P - 0 0 6 0, 0.0 211,-0.2 0, 0.0 3,-0.1 -0.253 7.8-134.7 -74.0 159.7 25.4 102.0 13.7 56 58 A V S S+ 0 0 1 209,-1.9 2,-0.3 194,-0.1 210,-0.2 0.833 92.6 16.2 -76.4 -34.6 27.8 104.6 12.1 57 59 A T S S- 0 0 1 208,-1.6 -1,-0.1 210,-0.2 208,-0.0 -0.814 76.0-129.3-130.2 167.8 30.8 102.5 13.3 58 60 A V >> - 0 0 9 -2,-0.3 4,-1.1 1,-0.1 3,-0.8 -0.891 24.6-115.6-120.4 153.7 31.4 99.0 14.6 59 61 A P H >> S+ 0 0 30 0, 0.0 4,-2.5 0, 0.0 3,-0.5 0.868 110.8 60.3 -55.1 -42.7 33.3 97.9 17.8 60 62 A S H 3> S+ 0 0 57 1,-0.3 4,-1.5 2,-0.2 5,-0.1 0.825 104.1 52.0 -58.3 -33.7 36.2 96.0 15.9 61 63 A E H <> S+ 0 0 26 -3,-0.8 4,-2.0 2,-0.2 -1,-0.3 0.845 108.9 50.8 -67.0 -36.8 37.1 99.3 14.2 62 64 A I H S+ 0 0 64 -4,-1.1 5,-2.7 2,-0.2 6,-0.6 0.868 108.9 51.4 -66.0 -39.3 51.4 103.2 19.1 72 74 A V H ><5S+ 0 0 0 -4,-1.5 3,-2.0 4,-0.3 5,-0.3 0.956 108.2 50.7 -61.1 -50.8 51.1 107.0 19.0 73 75 A A H 3<5S+ 0 0 14 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.817 108.0 54.2 -57.0 -34.2 51.3 107.3 22.8 74 76 A K T 3<5S- 0 0 108 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.438 121.6-106.7 -82.0 -0.7 54.4 105.2 22.8 75 77 A G T < 5S+ 0 0 22 -3,-2.0 -3,-0.2 -4,-0.2 -2,-0.1 0.620 94.2 107.0 88.9 16.8 56.2 107.5 20.3 76 78 A E S S+ 0 0 15 -2,-0.3 3,-1.0 1,-0.2 -1,-0.1 0.873 108.9 57.1 -62.6 -34.9 23.6 119.2 6.3 90 92 A M T 3 S+ 0 0 151 1,-0.3 -1,-0.2 -3,-0.1 -3,-0.0 0.819 111.7 40.2 -69.4 -33.6 23.6 121.6 3.2 91 93 A D T 3 S+ 0 0 47 1,-0.1 2,-2.2 -3,-0.1 -1,-0.3 0.263 81.4 109.9 -99.0 10.3 27.4 121.0 2.5 92 94 A N < + 0 0 7 -3,-1.0 2,-0.2 -4,-0.2 -1,-0.1 -0.462 55.7 130.9 -81.9 66.4 27.2 117.2 3.3 93 95 A T S > S- 0 0 33 -2,-2.2 4,-2.5 411,-0.1 5,-0.3 -0.739 73.3-104.8-120.6 164.7 27.7 116.5 -0.4 94 96 A E H > S+ 0 0 54 409,-0.4 4,-2.9 -2,-0.2 5,-0.3 0.945 117.2 48.3 -56.1 -52.6 30.0 114.3 -2.4 95 97 A P H > S+ 0 0 75 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.887 114.6 45.4 -58.4 -40.1 32.3 117.1 -3.6 96 98 A H H > S+ 0 0 10 2,-0.2 4,-1.7 1,-0.2 309,-0.3 0.924 116.3 44.5 -69.5 -46.9 32.8 118.6 -0.2 97 99 A I H X S+ 0 0 2 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.890 114.0 50.5 -62.3 -43.1 33.4 115.2 1.6 98 100 A R H X S+ 0 0 105 -4,-2.9 4,-2.3 -5,-0.3 -2,-0.2 0.871 108.6 53.1 -64.2 -38.3 35.7 114.1 -1.2 99 101 A G H X S+ 0 0 16 -4,-2.0 4,-1.8 -5,-0.3 -1,-0.2 0.866 111.9 45.1 -62.9 -38.0 37.7 117.4 -0.9 100 102 A N H X S+ 0 0 10 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.881 113.3 48.2 -75.0 -40.0 38.1 116.8 2.9 101 103 A V H X S+ 0 0 4 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.926 113.5 48.6 -64.0 -45.2 39.1 113.2 2.6 102 104 A R H X S+ 0 0 79 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.911 109.7 51.8 -60.8 -44.9 41.6 114.0 -0.2 103 105 A A H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 5,-0.2 0.927 110.4 48.8 -58.2 -45.9 43.1 116.9 1.9 104 106 A L H X S+ 0 0 2 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.911 112.4 47.5 -60.1 -44.9 43.6 114.6 4.9 105 107 A L H X S+ 0 0 22 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.887 111.8 51.5 -64.8 -39.9 45.3 111.9 2.7 106 108 A Q H X S+ 0 0 4 -4,-2.7 4,-1.2 2,-0.2 -2,-0.2 0.896 112.9 43.9 -60.4 -48.0 47.5 114.6 1.1 107 109 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.903 110.7 56.7 -62.6 -43.5 48.6 116.0 4.5 108 110 A A H X S+ 0 0 5 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.801 103.3 51.4 -63.6 -35.2 49.2 112.4 5.8 109 111 A V H X S+ 0 0 18 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.896 113.1 45.8 -69.8 -38.9 51.6 111.3 3.1 110 112 A V H X S+ 0 0 2 -4,-1.2 4,-1.9 2,-0.2 -2,-0.2 0.904 115.3 46.6 -67.5 -44.2 53.8 114.4 3.7 111 113 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.819 108.8 56.4 -65.7 -34.6 53.6 114.0 7.5 112 114 A T H X>S+ 0 0 55 -4,-1.9 4,-2.1 -5,-0.2 5,-0.9 0.931 109.5 45.3 -62.1 -45.7 54.4 110.2 7.1 113 115 A Y H <5S+ 0 0 74 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.893 116.8 44.4 -66.1 -43.1 57.6 111.0 5.2 114 116 A G H <5S+ 0 0 0 -4,-1.9 339,-0.3 1,-0.2 -2,-0.2 0.853 118.9 41.8 -69.8 -38.9 58.7 113.7 7.7 115 117 A A H <5S- 0 0 10 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.772 95.1-141.9 -78.0 -27.5 57.9 111.7 10.8 116 118 A S T <5S+ 0 0 92 -4,-2.1 -3,-0.2 -5,-0.2 -4,-0.1 0.838 71.9 80.0 63.9 37.3 59.3 108.4 9.4 117 119 A M S - 0 0 26 4,-3.0 3,-1.8 -2,-0.4 6,-0.0 -0.111 38.8 -86.8 -78.4-177.5 23.5 136.7 19.3 139 141 A A T 3 S+ 0 0 109 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.612 127.0 56.3 -68.2 -15.1 24.3 140.0 17.6 140 142 A L T 3 S- 0 0 128 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.416 120.6-106.9 -95.4 -0.9 21.0 139.9 15.6 141 143 A G S < S+ 0 0 55 -3,-1.8 2,-0.2 1,-0.3 -2,-0.1 0.612 80.8 122.0 87.3 15.5 19.0 139.5 18.8 142 144 A L S S- 0 0 34 1,-0.1 -4,-3.0 14,-0.0 -1,-0.3 -0.676 74.4 -87.9-106.3 159.2 18.2 135.8 18.2 143 145 A R B -J 137 0C 84 -2,-0.2 -6,-0.2 -6,-0.2 -7,-0.1 -0.446 64.7 -94.5 -55.6 141.8 18.8 132.6 20.1 144 146 A S - 0 0 7 -8,-1.0 2,-0.3 -9,-0.3 -1,-0.1 -0.181 31.0-107.4 -67.8 149.2 22.2 131.4 19.1 145 147 A Y - 0 0 7 1,-0.1 -1,-0.1 8,-0.1 8,-0.1 -0.637 33.1-176.3 -70.2 132.0 23.0 128.9 16.4 146 148 A R - 0 0 21 1,-0.4 -15,-2.1 -2,-0.3 3,-0.2 0.173 50.8 -82.7-118.4 11.5 24.0 125.6 18.1 147 149 A G >> - 0 0 2 -17,-0.3 4,-2.4 1,-0.1 3,-2.1 -0.045 53.3 -71.8 92.1 160.4 24.8 123.5 15.1 148 150 A D T 34 S+ 0 0 14 -61,-0.5 -18,-0.2 1,-0.3 -1,-0.1 0.637 125.0 64.4 -67.9 -19.8 22.6 121.5 12.7 149 151 A M T 34 S+ 0 0 4 -20,-3.3 -1,-0.3 -3,-0.2 -19,-0.1 0.667 118.8 26.3 -72.2 -16.0 21.8 118.7 15.2 150 152 A I T <4 S- 0 0 0 -3,-2.1 13,-2.2 -21,-0.4 2,-0.2 0.775 127.7 -23.8-115.8 -50.8 20.1 121.4 17.4 151 153 A N S < S- 0 0 0 -4,-2.4 -1,-0.4 11,-0.2 2,-0.3 -0.867 70.8 -72.3-154.3-174.5 18.8 124.3 15.2 152 154 A G - 0 0 6 7,-3.1 4,-0.2 -2,-0.2 -6,-0.0 -0.708 19.2-141.6 -98.6 146.5 19.2 126.2 11.9 153 155 A F S S+ 0 0 115 -2,-0.3 -8,-0.1 -8,-0.1 -1,-0.1 0.757 72.4 106.5 -68.3 -31.2 21.9 128.6 10.8 154 156 A A S S- 0 0 43 1,-0.1 2,-2.0 5,-0.1 -2,-0.1 -0.286 81.8-117.8 -54.8 134.0 19.4 130.9 9.0 155 157 A P S S+ 0 0 80 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.470 75.0 103.0 -81.1 72.6 18.9 134.1 11.0 156 158 A D S > S- 0 0 73 -2,-2.0 4,-1.3 -4,-0.2 -4,-0.1 -0.987 75.9-116.4-147.7 155.7 15.2 133.8 11.9 157 159 A A H > S+ 0 0 66 -2,-0.3 4,-0.7 1,-0.2 3,-0.4 0.872 111.0 51.2 -57.3 -47.0 13.3 132.9 15.0 158 160 A A H >4 S+ 0 0 86 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.908 110.1 49.7 -60.2 -45.2 11.6 129.7 13.6 159 161 A A H 34 S+ 0 0 24 1,-0.2 -7,-3.1 -3,-0.1 -1,-0.2 0.789 106.9 57.3 -61.6 -28.9 14.9 128.3 12.4 160 162 A R H 3< S+ 0 0 14 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.551 78.1 107.9 -89.0 -8.5 16.6 128.8 15.8 161 163 A E S << S- 0 0 105 -3,-0.9 2,-0.4 -4,-0.7 -9,-0.2 -0.416 83.5-101.8 -70.2 145.8 14.2 126.9 18.0 162 164 A H - 0 0 21 -11,-0.1 -11,-0.2 -2,-0.1 -1,-0.1 -0.571 41.1-168.4 -75.8 121.7 15.6 123.6 19.3 163 165 A D > - 0 0 57 -13,-2.2 3,-1.8 -2,-0.4 4,-0.2 -0.939 16.9-162.2-122.4 106.4 14.1 120.8 17.1 164 166 A P T >> S+ 0 0 10 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22.7 116.4 -4.0 504 55 B V S S- 0 0 23 -4,-0.4 -410,-0.1 -3,-0.4 -411,-0.1 -0.347 83.8 -90.5 -71.4 151.3 22.9 113.5 -1.4 505 56 B P - 0 0 4 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.445 54.1-108.5 -58.6 138.0 26.1 111.5 -1.1 506 57 B P - 0 0 4 0, 0.0 212,-0.2 0, 0.0 3,-0.1 -0.196 9.2-130.4 -71.9 161.8 25.7 108.4 -3.4 507 58 B V S S+ 0 0 0 210,-1.8 2,-0.2 194,-0.1 211,-0.2 0.840 92.9 15.1 -75.7 -35.3 25.2 104.9 -2.1 508 59 B T S S- 0 0 0 209,-1.5 212,-0.0 211,-0.2 -328,-0.0 -0.789 76.5-126.7-129.8 172.0 28.0 103.6 -4.4 509 60 B V >> - 0 0 8 -2,-0.2 3,-1.3 1,-0.1 4,-1.2 -0.943 24.2-115.0-124.6 149.6 30.9 105.2 -6.4 510 61 B P H 3> S+ 0 0 28 0, 0.0 4,-2.4 0, 0.0 3,-0.3 0.816 111.3 58.9 -49.7 -42.7 31.9 104.8 -10.1 511 62 B S H 3> S+ 0 0 55 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.814 104.5 51.5 -60.9 -32.5 35.2 103.0 -9.5 512 63 B E H <> S+ 0 0 25 -3,-1.3 4,-2.1 2,-0.2 -1,-0.2 0.843 109.8 49.5 -70.8 -33.8 33.4 100.2 -7.6 513 64 B I H X S+ 0 0 3 -4,-1.2 4,-2.0 -3,-0.3 -2,-0.2 0.871 110.4 49.8 -70.7 -40.1 31.0 99.8 -10.6 514 65 B V H X S+ 0 0 41 -4,-2.4 4,-1.3 2,-0.2 -2,-0.2 0.876 111.7 49.9 -64.3 -38.5 34.0 99.6 -13.0 515 66 B R H X S+ 0 0 113 -4,-1.7 4,-1.7 -5,-0.2 -2,-0.2 0.904 108.3 51.6 -67.6 -42.4 35.6 97.0 -10.8 516 67 B L H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.909 106.7 55.4 -56.5 -44.2 32.4 94.9 -10.6 517 68 B Q H X S+ 0 0 39 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.840 106.4 50.4 -56.5 -39.7 32.3 95.0 -14.5 518 69 B E H X S+ 0 0 101 -4,-1.3 4,-1.3 2,-0.2 -1,-0.2 0.863 112.7 46.2 -68.6 -37.9 35.9 93.6 -14.6 519 70 B Q H X S+ 0 0 27 -4,-1.7 4,-1.3 2,-0.2 -2,-0.2 0.836 111.5 50.7 -73.3 -35.8 34.9 90.8 -12.2 520 71 B L H X S+ 0 0 5 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.789 103.2 61.2 -72.3 -27.9 31.7 90.0 -14.1 521 72 B A H X S+ 0 0 14 -4,-1.6 4,-2.0 -5,-0.2 -2,-0.2 0.937 103.4 49.9 -60.8 -46.4 33.7 89.9 -17.3 522 73 B Q H <>S+ 0 0 82 -4,-1.3 5,-2.8 2,-0.2 6,-0.5 0.873 109.7 51.3 -56.4 -40.1 35.7 86.9 -15.8 523 74 B V H ><5S+ 0 0 0 -4,-1.3 3,-1.5 4,-0.3 5,-0.3 0.939 109.5 49.7 -61.4 -47.8 32.3 85.3 -14.9 524 75 B A H 3<5S+ 0 0 13 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.830 108.1 53.9 -58.5 -38.4 31.1 85.7 -18.5 525 76 B K T 3<5S- 0 0 99 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.420 122.3-104.9 -79.7 -2.1 34.4 84.2 -19.8 526 77 B G T < 5S+ 0 0 24 -3,-1.5 -3,-0.2 -4,-0.3 -2,-0.1 0.644 94.8 105.1 91.9 18.7 33.9 81.1 -17.6 527 78 B E S S+ 0 0 3 -2,-0.3 3,-1.3 1,-0.2 -1,-0.1 0.889 109.0 63.2 -58.4 -38.1 12.5 99.8 6.8 541 92 B M T 3 S+ 0 0 88 1,-0.3 -1,-0.2 -3,-0.1 -3,-0.0 0.847 109.8 35.6 -54.5 -43.6 11.2 97.9 9.8 542 93 B D T 3 S+ 0 0 51 -3,-0.3 2,-2.0 1,-0.1 -1,-0.3 0.176 80.5 115.0-101.0 15.9 13.9 95.2 9.6 543 94 B N < + 0 0 9 -3,-1.3 2,-0.3 -4,-0.2 -1,-0.1 -0.427 52.4 128.3 -83.0 63.4 16.8 97.5 8.4 544 95 B T S > S- 0 0 17 -2,-2.0 4,-2.5 -491,-0.1 5,-0.3 -0.762 74.6-103.8-120.7 163.4 18.6 96.8 11.6 545 96 B E H > S+ 0 0 47 -493,-0.3 4,-2.7 -2,-0.3 5,-0.3 0.884 116.9 48.8 -55.6 -49.4 22.1 95.7 12.5 546 97 B P H > S+ 0 0 48 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.897 113.9 46.6 -60.7 -39.6 21.2 92.0 13.4 547 98 B H H > S+ 0 0 10 2,-0.2 4,-1.7 1,-0.2 310,-0.3 0.935 115.3 44.6 -67.5 -47.7 19.2 91.5 10.2 548 99 B I H X S+ 0 0 2 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.932 114.6 49.2 -61.3 -48.8 21.9 93.1 7.9 549 100 B R H X S+ 0 0 107 -4,-2.7 4,-2.5 -5,-0.3 -1,-0.2 0.885 109.0 53.9 -58.0 -40.5 24.7 91.1 9.7 550 101 B G H X S+ 0 0 9 -4,-2.0 4,-1.9 -5,-0.3 -1,-0.2 0.873 112.3 43.4 -62.6 -39.0 22.7 87.9 9.4 551 102 B N H X S+ 0 0 10 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.892 112.9 51.1 -74.7 -39.8 22.3 88.4 5.6 552 103 B V H X S+ 0 0 4 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.913 113.0 47.1 -60.5 -44.2 25.9 89.4 5.1 553 104 B R H X S+ 0 0 60 -4,-2.5 4,-2.8 -5,-0.2 -2,-0.2 0.909 109.3 52.8 -65.7 -45.5 27.1 86.4 7.0 554 105 B A H X S+ 0 0 2 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.909 110.5 48.3 -53.3 -47.2 24.7 84.0 5.0 555 106 B L H X S+ 0 0 2 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.920 113.1 47.4 -63.1 -45.3 26.1 85.3 1.7 556 107 B L H X S+ 0 0 10 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.875 112.0 50.8 -61.9 -40.8 29.7 84.9 3.0 557 108 B Q H X S+ 0 0 2 -4,-2.8 4,-1.4 2,-0.2 -2,-0.2 0.940 113.3 43.7 -60.8 -51.1 29.0 81.4 4.2 558 109 B M H X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.885 111.2 57.2 -60.3 -42.7 27.4 80.2 0.9 559 110 B A H X S+ 0 0 5 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.832 103.7 49.4 -61.0 -40.4 30.2 81.9 -1.1 560 111 B V H X S+ 0 0 14 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.907 113.0 49.0 -69.3 -37.2 33.1 80.0 0.6 561 112 B V H X S+ 0 0 2 -4,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.929 114.1 45.2 -61.6 -48.1 31.3 76.7 -0.1 562 113 B L H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.854 109.1 56.0 -65.4 -39.6 30.6 77.7 -3.7 563 114 B T H X>S+ 0 0 56 -4,-2.3 4,-1.5 1,-0.2 5,-0.9 0.907 109.0 47.3 -58.6 -44.4 34.3 78.9 -4.2 564 115 B Y H <5S+ 0 0 75 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.882 116.1 44.2 -64.7 -41.8 35.5 75.5 -3.1 565 116 B G H <5S+ 0 0 1 -4,-1.7 340,-0.2 1,-0.2 -2,-0.2 0.893 118.5 41.6 -69.2 -44.3 33.1 73.6 -5.4 566 117 B A H <5S- 0 0 12 -4,-3.0 -2,-0.2 2,-0.2 -1,-0.2 0.675 94.4-141.3 -75.6 -21.9 33.6 75.8 -8.5 567 118 B S T <5S+ 0 0 88 -4,-1.5 -3,-0.2 -5,-0.2 -4,-0.1 0.880 73.5 80.9 54.5 40.3 37.4 76.0 -8.0 568 119 B M S - 0 0 30 4,-2.8 3,-1.9 -2,-0.4 -2,-0.1 -0.121 37.0 -80.0 -90.8-173.7 -5.2 92.8 -3.4 590 141 B A T 3 S+ 0 0 110 1,-0.3 -1,-0.0 2,-0.1 5,-0.0 0.681 128.4 52.9 -64.7 -22.4 -7.1 89.9 -1.7 591 142 B L T 3 S- 0 0 131 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.367 119.2-108.7 -89.7 2.9 -8.3 92.2 1.2 592 143 B G S < S+ 0 0 56 -3,-1.9 2,-0.2 1,-0.3 -2,-0.1 0.578 79.5 127.0 78.9 11.2 -9.7 94.7 -1.3 593 144 B L S S- 0 0 26 1,-0.1 -4,-2.8 14,-0.0 -1,-0.3 -0.632 74.4 -88.9 -94.2 155.2 -6.9 97.3 -0.5 594 145 B R B -Y 588 0J 54 -6,-0.2 -6,-0.3 -2,-0.2 13,-0.1 -0.433 64.4 -93.1 -55.0 138.9 -4.6 99.0 -3.0 595 146 B S - 0 0 0 -8,-2.2 2,-0.4 1,-0.1 -1,-0.1 -0.197 30.1-114.7 -64.6 144.2 -1.7 96.7 -3.3 596 147 B Y - 0 0 6 1,-0.1 -1,-0.1 8,-0.1 8,-0.1 -0.667 32.1-179.8 -73.0 129.7 1.5 97.0 -1.3 597 148 B R - 0 0 22 -2,-0.4 -15,-2.2 1,-0.4 3,-0.2 0.065 52.6 -75.6-124.5 21.5 4.3 97.9 -3.7 598 149 B G >> - 0 0 3 -17,-0.3 3,-2.6 1,-0.1 4,-2.0 0.079 54.1 -74.9 94.3 154.6 7.3 98.0 -1.3 599 150 B D T 34 S+ 0 0 13 -61,-0.5 -18,-0.2 1,-0.3 -1,-0.1 0.603 124.3 66.5 -65.4 -14.1 8.4 100.6 1.3 600 151 B M T 34 S+ 0 0 2 -20,-2.6 -1,-0.3 -3,-0.2 -19,-0.1 0.637 118.3 23.9 -72.0 -15.8 9.6 103.0 -1.4 601 152 B I T <4 S- 0 0 1 -3,-2.6 13,-2.5 -21,-0.4 2,-0.2 0.774 128.0 -22.0-116.5 -57.0 6.0 103.4 -2.5 602 153 B N S < S- 0 0 0 -4,-2.0 -1,-0.4 11,-0.2 2,-0.2 -0.834 70.6 -75.2-150.4-177.7 3.5 102.6 0.3 603 154 B G - 0 0 7 7,-2.8 4,-0.2 9,-0.3 -6,-0.1 -0.625 20.4-137.2 -94.3 150.0 3.1 100.8 3.6 604 155 B F S S+ 0 0 117 -2,-0.2 -8,-0.1 -8,-0.1 -1,-0.1 0.771 70.5 113.6 -66.0 -28.7 2.6 97.0 4.3 605 156 B A S S- 0 0 44 1,-0.2 2,-2.6 5,-0.1 -2,-0.1 -0.176 77.5-119.1 -55.7 132.0 -0.1 97.7 6.9 606 157 B P S S+ 0 0 88 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.382 78.3 98.6 -75.8 67.2 -3.6 96.4 5.8 607 158 B D S > S- 0 0 75 -2,-2.6 4,-1.4 -4,-0.2 3,-0.1 -0.985 76.9-120.3-149.7 155.6 -5.4 99.8 5.8 608 159 B A H > S+ 0 0 68 -2,-0.3 4,-0.6 1,-0.2 3,-0.2 0.863 109.9 53.4 -65.4 -41.9 -6.2 102.3 3.0 609 160 B A H >4 S+ 0 0 79 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.901 109.4 50.2 -57.7 -45.5 -4.3 105.3 4.4 610 161 B A H 34 S+ 0 0 26 1,-0.2 -7,-2.8 -3,-0.1 -1,-0.2 0.815 106.7 56.0 -61.3 -34.4 -1.1 103.2 4.6 611 162 B R H 3< S+ 0 0 12 -4,-1.4 -1,-0.2 -9,-0.2 -2,-0.2 0.513 78.5 111.6 -84.3 -6.0 -1.5 102.0 1.0 612 163 B E S << S- 0 0 113 -3,-0.9 2,-0.3 -4,-0.6 -9,-0.3 -0.412 81.6-103.6 -64.1 143.6 -1.7 105.5 -0.6 613 164 B H - 0 0 18 -11,-0.1 -11,-0.2 -2,-0.1 -1,-0.1 -0.574 40.0-166.1 -77.0 130.9 1.4 106.2 -2.7 614 165 B D > - 0 0 52 -13,-2.5 3,-2.2 -2,-0.3 4,-0.1 -0.916 17.5-161.8-132.2 104.5 3.7 108.6 -0.7 615 166 B P T > S+ 0 0 8 0, 0.0 3,-2.1 0, 0.0 4,-0.4 0.740 86.3 73.5 -64.9 -24.9 6.6 110.3 -2.5 616 167 B S T >> S+ 0 0 10 1,-0.3 4,-1.7 2,-0.2 3,-0.7 0.715 82.3 75.6 -57.5 -18.0 8.5 111.1 0.8 617 168 B R H <> S+ 0 0 26 -3,-2.2 4,-2.0 1,-0.2 -1,-0.3 0.639 80.2 68.3 -70.5 -15.0 9.3 107.4 0.7 618 169 B L H <> S+ 0 0 0 -3,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.898 106.6 40.0 -62.7 -42.0 11.9 108.0 -2.0 619 170 B V H <> S+ 0 0 13 -3,-0.7 4,-2.3 -4,-0.4 -2,-0.2 0.850 113.8 51.6 -79.1 -40.8 14.0 109.9 0.6 620 171 B R H X S+ 0 0 19 -4,-1.7 4,-2.2 2,-0.2 5,-0.2 0.907 109.5 53.3 -58.9 -41.2 13.3 107.4 3.4 621 172 B A H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.908 108.8 47.9 -59.6 -46.0 14.4 104.7 1.0 622 173 B Y H X S+ 0 0 14 -4,-1.6 4,-3.1 2,-0.2 5,-0.2 0.924 111.4 50.7 -56.4 -51.2 17.7 106.5 0.3 623 174 B A H X S+ 0 0 31 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.865 112.9 45.2 -56.8 -43.8 18.3 107.0 4.1 624 175 B N H X S+ 0 0 30 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.899 113.3 51.4 -69.0 -40.1 17.7 103.4 4.8 625 176 B A H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.930 110.9 46.9 -60.4 -51.0 19.9 102.4 1.8 626 177 B S H X S+ 0 0 1 -4,-3.1 4,-2.6 2,-0.2 -1,-0.2 0.892 113.3 49.1 -53.2 -48.1 22.9 104.6 2.9 627 178 B A H X S+ 0 0 3 -4,-1.6 4,-1.5 -5,-0.2 -2,-0.2 0.919 113.8 44.8 -63.8 -47.3 22.7 103.3 6.5 628 179 B A H X S+ 0 0 0 -4,-2.2 4,-2.3 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4,-0.5 -0.200 107.6 -73.8-100.1-167.3 35.8 93.2 9.9 639 190 B G T 3 S+ 0 0 45 1,-0.3 6,-0.2 2,-0.2 -3,-0.1 0.664 123.2 75.0 -66.9 -16.5 36.4 89.8 11.4 640 191 B L T 3 S+ 0 0 22 -5,-0.4 -1,-0.3 1,-0.2 6,-0.2 0.764 86.3 66.7 -61.6 -29.7 33.4 88.5 9.5 641 192 B A S < S+ 0 0 29 -3,-1.8 -1,-0.2 -6,-0.3 -2,-0.2 0.980 73.4 104.6 -51.7 -63.3 35.7 88.7 6.5 642 193 B S > - 0 0 59 -4,-0.5 4,-2.3 1,-0.1 3,-0.2 0.176 64.8-147.6 -30.1 120.3 38.0 85.9 7.7 643 194 B L H > S+ 0 0 83 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.832 97.3 56.1 -64.8 -32.5 37.4 82.7 5.7 644 195 B H H > S+ 0 0 68 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.849 109.6 44.5 -69.4 -36.0 38.2 80.5 8.7 645 196 B L H > S+ 0 0 66 -3,-0.2 4,-1.2 -6,-0.2 3,-0.3 0.933 112.0 52.9 -70.4 -47.4 35.5 82.3 10.9 646 197 B V H X S+ 0 0 3 -4,-2.3 4,-0.8 1,-0.2 3,-0.2 0.862 111.2 46.7 -53.1 -41.4 32.9 82.2 8.1 647 198 B H H X S+ 0 0 0 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.738 100.5 64.8 -82.9 -21.3 33.4 78.4 7.6 648 199 B D H X S+ 0 0 70 -4,-1.1 4,-1.8 -3,-0.3 -1,-0.2 0.843 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