==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 06-FEB-12 4AHO . COMPND 2 MOLECULE: N-ACETYLNEURAMINATE LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS NC . AUTHOR N.TIMMS,A.POLYAKOVA,C.L.WINDLE,C.H.TRINH,A.NELSON,A.R.TRINH, . 1131 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40486.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 843 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 137 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 1.4 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 0.4 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 . 70 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 460 40.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 2.8 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 0 0 4 0 4 0 5 7 0 4 8 4 4 0 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 7 13 12 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 PARALLEL BRIDGES PER LADDER . 8 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 0 0 0 0 4 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 N 0 0 197 0, 0.0 2,-0.2 0, 0.0 100,-0.0 0.000 360.0 360.0 360.0 126.8 -29.0 26.3 58.6 2 3 A K - 0 0 60 1,-0.1 2,-0.5 99,-0.1 71,-0.0 -0.498 360.0-114.9 -77.9 146.5 -27.1 23.1 59.2 3 4 A D - 0 0 96 -2,-0.2 -1,-0.1 1,-0.1 72,-0.1 -0.734 25.3-153.7 -74.0 124.4 -23.4 23.0 60.1 4 5 A L + 0 0 17 -2,-0.5 -1,-0.1 97,-0.1 2,-0.1 0.448 55.3 115.2 -86.9 -1.0 -21.7 21.2 57.1 5 6 A K + 0 0 100 190,-0.1 2,-0.3 2,-0.0 190,-0.2 -0.375 49.6 64.7 -62.5 143.8 -18.8 19.8 59.0 6 7 A G E S-a 195 0A 8 188,-1.2 190,-1.4 -2,-0.1 2,-0.5 -0.848 83.4 -44.8 138.4-165.4 -18.6 16.1 59.2 7 8 A L E -a 196 0A 0 -2,-0.3 33,-2.2 188,-0.2 34,-1.2 -0.868 47.2-170.2-113.5 129.9 -18.2 12.9 57.3 8 9 A Y E -ab 197 41A 0 188,-2.8 190,-2.0 -2,-0.5 2,-0.4 -0.928 20.1-134.8-124.6 136.1 -20.0 12.1 54.0 9 10 A A E -ab 198 42A 0 32,-2.1 34,-2.7 -2,-0.4 2,-1.0 -0.731 23.2-131.5 -79.1 130.5 -20.5 9.1 51.9 10 11 A A E - b 0 43A 1 188,-2.3 192,-0.2 -2,-0.4 34,-0.2 -0.810 40.3-119.0 -79.6 107.6 -20.0 9.8 48.2 11 12 A L - 0 0 0 32,-1.9 34,-0.3 -2,-1.0 35,-0.2 -0.259 24.1-147.6 -64.4 123.9 -23.2 8.0 47.1 12 13 A L - 0 0 0 187,-0.1 37,-0.2 14,-0.1 17,-0.1 -0.579 11.5-140.8 -82.9 154.6 -22.7 5.1 44.8 13 14 A V - 0 0 0 35,-0.4 2,-0.4 -2,-0.2 248,-0.1 -0.966 3.1-143.4-123.6 127.9 -25.5 4.3 42.2 14 15 A P - 0 0 0 0, 0.0 8,-2.9 0, 0.0 2,-0.3 -0.742 21.0-167.0 -88.8 137.0 -26.7 0.9 41.1 15 16 A F B -IJ 21 259B 1 244,-2.0 244,-2.7 -2,-0.4 6,-0.2 -0.860 16.3-131.2-116.8 154.1 -27.7 0.4 37.5 16 17 A D > - 0 0 55 4,-2.4 3,-1.6 -2,-0.3 6,-0.1 -0.254 50.3 -83.6 -84.2-175.5 -29.5 -2.3 35.5 17 18 A E T 3 S+ 0 0 126 1,-0.3 245,-0.1 2,-0.1 -1,-0.0 0.699 128.9 55.3 -70.1 -15.7 -28.1 -3.7 32.3 18 19 A N T 3 S- 0 0 91 2,-0.1 -1,-0.3 243,-0.0 3,-0.1 0.356 120.3-104.0 -96.3 7.9 -29.4 -0.8 30.2 19 20 A G S < S+ 0 0 6 -3,-1.6 2,-0.4 1,-0.3 -2,-0.1 0.750 74.7 143.1 76.6 25.6 -27.7 1.8 32.3 20 21 A Q - 0 0 78 1,-0.1 -4,-2.4 34,-0.1 -1,-0.3 -0.800 57.9-102.8 -98.7 140.0 -31.0 2.8 34.1 21 22 A V B -I 15 0B 13 -2,-0.4 2,-1.0 -6,-0.2 -6,-0.2 -0.365 22.8-137.8 -61.3 131.8 -30.9 3.7 37.8 22 23 A N > - 0 0 28 -8,-2.9 4,-2.4 1,-0.2 5,-0.2 -0.817 17.9-169.0 -89.1 101.2 -32.1 1.0 40.1 23 24 A E H > S+ 0 0 75 -2,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.845 80.8 55.8 -64.6 -29.9 -34.2 3.2 42.5 24 25 A Q H > S+ 0 0 133 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.957 112.3 39.5 -68.2 -53.1 -34.7 0.3 45.0 25 26 A G H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.872 110.8 58.8 -63.4 -40.2 -31.0 -0.4 45.5 26 27 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.952 106.8 49.1 -55.4 -47.5 -30.1 3.4 45.4 27 28 A K H X S+ 0 0 98 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.902 111.6 48.7 -57.2 -43.1 -32.4 3.8 48.5 28 29 A Q H X S+ 0 0 79 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.876 111.0 50.7 -65.3 -38.2 -30.7 0.9 50.2 29 30 A I H X S+ 0 0 0 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.907 111.5 47.5 -66.4 -39.5 -27.3 2.3 49.5 30 31 A A H X S+ 0 0 0 -4,-2.5 4,-1.3 1,-0.2 -2,-0.2 0.941 114.1 46.9 -68.5 -41.3 -28.3 5.8 50.9 31 32 A Q H X>S+ 0 0 55 -4,-2.4 4,-2.5 1,-0.2 5,-0.6 0.811 107.7 57.1 -72.5 -29.5 -29.8 4.2 54.0 32 33 A N H X>S+ 0 0 10 -4,-2.1 5,-2.7 3,-0.2 4,-1.4 0.922 104.4 53.0 -61.2 -46.1 -26.7 2.0 54.4 33 34 A A H <5S+ 0 0 0 -4,-1.8 6,-2.2 3,-0.2 -2,-0.2 0.842 121.0 29.9 -58.1 -40.4 -24.5 5.1 54.6 34 35 A I H X5S+ 0 0 32 -4,-1.3 4,-0.5 4,-0.2 -2,-0.2 0.930 129.7 32.3 -85.7 -51.7 -26.5 6.8 57.3 35 36 A E H <5S+ 0 0 131 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.826 132.5 25.6 -85.9 -34.5 -28.0 3.9 59.4 36 37 A T T < >S- 0 0 2 -3,-0.4 5,-1.5 -35,-0.2 3,-1.4 -0.268 75.3 -80.7 -80.3 178.1 -20.3 13.3 42.5 47 48 A S G > 5S+ 0 0 16 1,-0.2 3,-2.0 3,-0.2 5,-0.1 0.848 130.7 61.6 -42.1 -41.9 -17.7 11.3 40.4 48 49 A S G 3 5S+ 0 0 14 1,-0.3 -35,-0.4 2,-0.1 -1,-0.2 0.756 97.4 57.3 -68.6 -22.5 -18.3 8.3 42.7 49 50 A G G < 5S- 0 0 0 -3,-1.4 -1,-0.3 -37,-0.2 -2,-0.2 0.281 114.8-116.1 -86.8 11.9 -21.9 8.2 41.7 50 51 A E T X 5 + 0 0 0 -3,-2.0 3,-1.8 1,-0.1 4,-0.4 0.784 62.2 157.0 57.6 28.7 -20.9 7.8 38.0 51 52 A N G > < + 0 0 0 -5,-1.5 3,-1.9 1,-0.3 -4,-0.1 0.859 61.7 60.0 -53.0 -42.0 -22.6 11.2 37.6 52 53 A F G 3 S+ 0 0 18 1,-0.3 -1,-0.3 -6,-0.1 886,-0.2 0.646 100.8 56.7 -70.3 -6.8 -20.7 12.2 34.4 53 54 A L G < S+ 0 0 0 -3,-1.8 888,-0.3 885,-0.1 -1,-0.3 0.491 95.6 90.5 -94.4 -8.5 -22.1 9.1 32.7 54 55 A L S < S- 0 0 8 -3,-1.9 2,-0.2 -4,-0.4 885,-0.1 -0.495 71.0-127.6 -91.6 152.8 -25.8 10.1 33.3 55 56 A N > - 0 0 49 -2,-0.2 4,-2.1 1,-0.1 3,-0.2 -0.518 39.3 -99.1 -87.6 171.3 -28.3 12.2 31.4 56 57 A T H > S+ 0 0 23 1,-0.3 4,-1.9 2,-0.2 5,-0.2 0.861 122.0 53.5 -59.4 -42.3 -30.1 15.1 33.1 57 58 A E H > S+ 0 0 128 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.880 109.7 49.7 -62.1 -38.5 -33.3 13.2 33.9 58 59 A Q H > S+ 0 0 3 -3,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.894 106.8 53.7 -71.8 -39.2 -31.2 10.5 35.6 59 60 A K H X S+ 0 0 8 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.889 110.5 47.6 -58.6 -40.1 -29.3 13.0 37.7 60 61 A K H X S+ 0 0 52 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.922 108.7 55.4 -67.4 -42.6 -32.6 14.5 39.0 61 62 A Q H X S+ 0 0 51 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.899 109.0 46.7 -53.6 -47.7 -33.8 11.0 39.7 62 63 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.3 0.915 110.4 52.9 -65.2 -42.5 -30.8 10.3 41.9 63 64 A F H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.941 112.6 45.4 -56.6 -46.6 -31.2 13.6 43.7 64 65 A K H X S+ 0 0 92 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.910 113.4 47.4 -65.1 -45.2 -34.8 12.8 44.5 65 66 A V H X S+ 0 0 8 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.936 111.5 50.6 -66.1 -43.9 -34.3 9.2 45.6 66 67 A A H X S+ 0 0 0 -4,-2.4 4,-0.7 1,-0.2 -1,-0.2 0.927 111.7 47.2 -60.0 -48.0 -31.3 10.1 47.9 67 68 A K H >< S+ 0 0 54 -4,-1.9 3,-0.9 -5,-0.3 -1,-0.2 0.910 111.8 50.8 -57.0 -46.8 -33.3 13.0 49.6 68 69 A E H 3< S+ 0 0 132 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.827 104.6 59.7 -62.6 -31.3 -36.3 10.7 50.1 69 70 A A H 3< S+ 0 0 6 -4,-1.8 2,-0.2 -3,-0.2 -1,-0.2 0.717 100.5 61.7 -70.1 -22.5 -34.2 7.9 51.7 70 71 A V S << S- 0 0 23 -3,-0.9 -39,-0.1 -4,-0.7 -40,-0.0 -0.697 80.0-105.3-119.2 154.5 -32.8 10.0 54.6 71 72 A G > - 0 0 49 -2,-0.2 3,-1.1 1,-0.1 -1,-0.1 -0.161 39.9-100.9 -70.1 168.4 -34.1 11.8 57.7 72 73 A D T 3 S+ 0 0 143 1,-0.2 -1,-0.1 3,-0.0 -2,-0.0 0.687 118.5 58.1 -63.3 -21.5 -34.3 15.6 58.1 73 74 A K T 3 S+ 0 0 84 2,-0.1 -1,-0.2 -71,-0.0 2,-0.2 0.642 80.5 106.1 -90.0 -13.2 -31.1 15.8 60.2 74 75 A V S < S- 0 0 16 -3,-1.1 -33,-0.2 1,-0.1 2,-0.2 -0.479 72.7-124.7 -70.8 132.0 -28.9 14.2 57.5 75 76 A K E -c 41 0A 35 -35,-2.5 -33,-2.2 -2,-0.2 2,-0.4 -0.545 27.8-165.7 -80.5 138.0 -26.6 16.6 55.6 76 77 A L E -c 42 0A 1 -35,-0.2 25,-1.8 -2,-0.2 26,-0.9 -0.985 11.9-176.7-134.3 123.3 -27.0 16.7 51.9 77 78 A I E -cd 43 102A 0 -35,-2.3 -33,-3.1 -2,-0.4 2,-0.6 -0.975 14.6-150.9-118.9 130.2 -24.6 18.2 49.3 78 79 A A E -cd 44 103A 0 24,-2.3 26,-2.2 -2,-0.4 2,-0.7 -0.895 3.8-149.8-106.9 116.7 -25.6 18.1 45.6 79 80 A Q E + d 0 104A 0 -35,-2.8 26,-0.2 -2,-0.6 24,-0.0 -0.737 28.2 161.9 -84.3 116.2 -22.8 18.0 43.0 80 81 A V + 0 0 0 24,-2.8 12,-0.2 -2,-0.7 11,-0.2 0.247 20.1 136.2-121.0 5.9 -24.3 19.8 39.9 81 82 A G + 0 0 0 23,-0.6 2,-0.3 10,-0.1 26,-0.1 -0.345 21.7 156.8 -63.0 141.0 -21.2 20.6 37.9 82 83 A S - 0 0 10 24,-0.2 6,-0.1 1,-0.0 826,-0.1 -0.956 54.8-119.5-156.8 150.9 -21.5 20.0 34.2 83 84 A L S S+ 0 0 10 -2,-0.3 2,-0.9 824,-0.2 3,-0.1 0.737 106.1 76.5 -64.6 -21.5 -19.7 21.3 31.1 84 85 A D > - 0 0 7 1,-0.2 4,-2.5 823,-0.1 3,-0.2 -0.822 68.8-168.1 -92.8 101.7 -23.2 22.4 30.2 85 86 A L H > S+ 0 0 3 -2,-0.9 4,-2.3 1031,-0.6 5,-0.2 0.835 87.6 56.6 -58.9 -37.6 -23.9 25.5 32.3 86 87 A N H > S+ 0 0 46 822,-0.3 4,-2.2 1030,-0.2 -1,-0.2 0.905 110.1 45.9 -58.4 -42.2 -27.6 25.5 31.5 87 88 A E H > S+ 0 0 21 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.941 111.1 51.7 -65.1 -47.1 -27.7 21.9 32.8 88 89 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.857 111.7 47.5 -57.3 -37.7 -25.7 22.9 36.0 89 90 A I H X S+ 0 0 29 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.959 112.2 48.9 -70.3 -48.6 -28.1 25.7 36.7 90 91 A E H X S+ 0 0 81 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.879 114.7 44.5 -57.4 -43.5 -31.2 23.6 36.1 91 92 A L H X S+ 0 0 1 -4,-2.9 4,-2.5 -11,-0.2 5,-0.2 0.860 112.0 53.9 -69.3 -37.9 -29.8 20.8 38.5 92 93 A G H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.938 110.8 45.2 -59.6 -48.5 -28.7 23.4 41.0 93 94 A K H X S+ 0 0 119 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.931 113.5 51.0 -59.2 -45.9 -32.3 24.9 41.1 94 95 A Y H X S+ 0 0 65 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.903 112.7 44.0 -62.3 -43.4 -33.8 21.4 41.3 95 96 A A H X>S+ 0 0 0 -4,-2.5 5,-2.7 2,-0.2 4,-1.0 0.877 112.3 52.0 -72.2 -39.4 -31.6 20.3 44.2 96 97 A T H ><5S+ 0 0 44 -4,-2.3 3,-1.0 -5,-0.2 -2,-0.2 0.944 109.2 51.3 -55.0 -49.3 -32.1 23.5 46.1 97 98 A E H 3<5S+ 0 0 91 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.839 106.7 53.6 -60.7 -35.3 -35.9 23.1 45.7 98 99 A L H 3<5S- 0 0 49 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.730 124.8-110.1 -65.6 -25.5 -35.5 19.5 47.1 99 100 A G T <<5 + 0 0 35 -4,-1.0 -3,-0.2 -3,-1.0 -2,-0.1 0.653 51.6 173.3 102.9 21.7 -33.8 21.3 50.0 100 101 A Y < - 0 0 6 -5,-2.7 -1,-0.2 1,-0.1 -23,-0.2 -0.339 34.6-130.4 -58.9 139.6 -30.1 20.2 49.6 101 102 A D S S- 0 0 26 -25,-1.8 31,-0.3 1,-0.2 2,-0.3 0.782 78.3 -10.3 -70.1 -29.1 -27.9 22.0 52.1 102 103 A A E -d 77 0A 0 -26,-0.9 -24,-2.3 29,-0.1 2,-0.3 -0.964 64.0-129.8-159.9 157.4 -25.2 23.2 49.6 103 104 A L E -de 78 133A 0 29,-2.8 31,-2.0 -2,-0.3 2,-0.3 -0.775 18.4-163.7-104.8 161.7 -24.3 22.6 46.0 104 105 A S E -de 79 134A 0 -26,-2.2 -24,-2.8 -2,-0.3 -23,-0.6 -0.960 0.6-162.3-135.2 161.2 -20.9 21.7 44.6 105 106 A A - 0 0 0 29,-1.6 31,-0.5 -2,-0.3 -26,-0.1 -0.954 18.1-127.6-148.3 124.0 -19.5 21.9 41.2 106 107 A V - 0 0 5 -2,-0.4 -24,-0.2 1,-0.1 3,-0.1 -0.189 46.9 -86.7 -55.4 154.6 -16.4 20.2 39.7 107 108 A T - 0 0 56 1,-0.1 -1,-0.1 -26,-0.1 -24,-0.0 -0.503 54.3 -97.3 -61.1 130.3 -13.9 22.6 37.8 108 109 A P - 0 0 8 0, 0.0 2,-0.2 0, 0.0 5,-0.1 -0.313 61.4-174.3 -46.0 133.2 -15.0 22.9 34.2 109 110 A F + 0 0 36 3,-0.1 2,-2.6 -3,-0.1 -27,-0.0 -0.516 43.8 48.0-125.6-169.4 -12.8 20.3 32.5 110 111 A Y S S+ 0 0 88 -2,-0.2 -1,-0.0 2,-0.0 855,-0.0 -0.323 101.8 67.0 70.8 -56.8 -11.8 18.9 29.0 111 112 A Y S S- 0 0 17 -2,-2.6 2,-1.9 1,-0.1 791,-0.0 -0.611 96.1-108.2 -89.8 153.9 -11.2 22.4 27.5 112 113 A P - 0 0 127 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 -0.419 48.5-176.1 -79.6 67.5 -8.4 24.8 28.6 113 114 A F - 0 0 20 -2,-1.9 1005,-0.1 -5,-0.1 2,-0.0 -0.368 23.0-122.0 -62.8 139.4 -10.7 27.3 30.4 114 115 A T > - 0 0 62 1,-0.1 4,-2.2 -2,-0.1 5,-0.2 -0.308 27.1-106.2 -69.8 165.6 -9.1 30.4 31.8 115 116 A F H > S+ 0 0 27 2,-0.2 4,-3.4 1,-0.2 5,-0.2 0.906 121.2 53.8 -59.3 -42.0 -9.4 31.2 35.5 116 117 A E H > S+ 0 0 91 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.902 107.9 50.9 -64.1 -40.2 -11.9 34.0 34.8 117 118 A E H > S+ 0 0 23 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.923 113.2 45.8 -55.3 -46.7 -14.1 31.6 32.8 118 119 A I H X S+ 0 0 27 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.934 112.7 49.8 -66.2 -44.3 -13.9 29.2 35.8 119 120 A R H X S+ 0 0 40 -4,-3.4 4,-2.5 1,-0.2 -1,-0.2 0.930 111.8 46.9 -60.6 -48.6 -14.7 31.8 38.3 120 121 A D H X S+ 0 0 37 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.771 104.2 61.9 -71.4 -22.9 -17.7 33.2 36.4 121 122 A Y H X S+ 0 0 2 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A A H < S+ 0 0 55 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.796 122.7 36.4 -73.0 -29.3 -5.4 31.8 54.6 172 181 A F >< + 0 0 20 -4,-2.2 3,-2.0 -5,-0.2 -1,-0.2 -0.475 62.9 156.5-124.7 62.5 -9.1 30.9 54.9 173 182 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.740 76.0 55.4 -64.5 -17.4 -9.8 29.9 58.5 174 183 A D T 3 S+ 0 0 116 -3,-0.1 2,-0.3 2,-0.1 -5,-0.1 0.298 92.2 87.8 -95.2 6.4 -13.5 30.7 58.1 175 184 A K S < S- 0 0 16 -3,-2.0 2,-0.4 -6,-0.2 -21,-0.2 -0.784 80.5-111.7-111.1 156.2 -14.1 28.4 55.1 176 185 A L E -g 154 0A 14 -23,-2.6 -21,-1.8 -2,-0.3 2,-0.5 -0.665 28.3-167.8 -83.3 129.9 -15.1 24.8 55.1 177 186 A I E -g 155 0A 1 -2,-0.4 17,-3.3 -23,-0.2 18,-0.7 -0.991 5.6-178.6-122.0 124.6 -12.5 22.3 53.8 178 187 A L E -gh 156 195A 0 -23,-2.1 -21,-2.8 -2,-0.5 18,-0.3 -0.989 19.9-140.0-122.3 119.3 -13.6 18.8 53.1 179 188 A S E -gh 157 196A 0 16,-1.9 18,-2.2 -2,-0.5 -21,-0.2 -0.586 11.4-163.9 -87.1 143.2 -11.0 16.4 51.9 180 189 A G + 0 0 21 -23,-2.7 2,-0.9 -2,-0.3 19,-0.2 0.339 61.6 94.4-105.7 10.0 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76.9 -80.0 -7.6 -15.1 3.9 50.6 201 210 A Y H 3> S+ 0 0 4 -3,-0.4 4,-0.9 1,-0.3 -1,-0.3 0.749 78.4 74.5 -75.5 -17.9 -17.1 5.3 53.6 202 211 A N H <4 S+ 0 0 0 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.2 0.817 118.4 15.2 -54.2 -29.9 -20.0 3.5 52.0 203 212 A V H <4 S+ 0 0 2 -3,-1.3 -2,-0.2 -4,-0.2 -1,-0.2 0.547 138.9 34.8-121.4 -10.7 -18.2 0.4 53.4 204 213 A N H X S+ 0 0 4 -4,-2.1 4,-1.6 1,-0.1 -3,-0.2 -0.090 71.4 125.7-137.5 35.1 -15.7 1.6 55.9 205 214 A G H X S+ 0 0 0 -4,-0.9 4,-2.0 1,-0.2 5,-0.1 0.804 71.4 57.8 -71.6 -30.3 -17.4 4.6 57.4 206 215 A R H > S+ 0 0 103 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.936 108.6 44.9 -67.0 -46.7 -17.0 3.4 61.0 207 216 A R H > S+ 0 0 58 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.872 110.8 55.7 -61.5 -37.7 -13.2 3.2 60.7 208 217 A A H X S+ 0 0 1 -4,-1.6 4,-2.5 1,-0.2 -2,-0.2 0.897 105.3 51.6 -64.8 -39.9 -13.1 6.7 59.0 209 218 A R H X S+ 0 0 53 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.905 110.2 49.1 -62.9 -38.8 -15.0 8.2 61.9 210 219 A K H X S+ 0 0 122 -4,-1.5 4,-3.2 2,-0.2 5,-0.4 0.931 110.1 50.1 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104.7 57.3 -68.8 -28.0 13.8 5.5 4.5 513 236 B Q H X S+ 0 0 0 -4,-1.5 4,-2.7 2,-0.2 -1,-0.2 0.879 103.9 53.3 -66.6 -36.4 12.5 7.0 7.7 514 237 B H H X S+ 0 0 12 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.935 111.3 46.8 -59.4 -44.7 10.3 3.8 8.1 515 238 B D H X S+ 0 0 42 -4,-1.7 4,-1.6 1,-0.2 -2,-0.2 0.931 114.3 45.8 -61.9 -48.7 13.5 1.7 7.7 516 239 B S H X S+ 0 0 3 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.862 109.8 55.2 -63.8 -36.9 15.5 3.9 10.1 517 240 B N H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.823 102.6 55.0 -72.9 -27.7 12.6 3.8 12.6 518 241 B D H X S+ 0 0 15 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.940 112.6 45.4 -61.8 -45.7 12.6 0.0 12.6 519 242 B I H X S+ 0 0 1 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.925 115.8 45.0 -59.8 -47.8 16.2 0.3 13.6 520 243 B I H X S+ 0 0 4 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.953 113.1 48.4 -69.6 -48.3 15.7 3.0 16.2 521 244 B E H X S+ 0 0 88 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.920 113.8 49.3 -56.5 -42.8 12.7 1.3 17.8 522 245 B T H X S+ 0 0 30 -4,-2.1 4,-0.7 -5,-0.3 -2,-0.2 0.974 113.2 43.8 -62.3 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28.1 -0.6 20.2 534 257 B E H X S+ 0 0 40 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.906 106.2 51.6 -67.6 -39.5 27.2 -4.3 19.6 535 258 B I H X S+ 0 0 0 -4,-2.3 4,-0.8 2,-0.2 -2,-0.2 0.956 111.1 48.4 -58.5 -49.2 26.3 -3.4 16.1 536 259 B L H ><>S+ 0 0 0 -4,-2.3 5,-1.6 1,-0.2 3,-1.2 0.897 106.2 56.7 -55.3 -47.0 29.7 -1.8 15.8 537 260 B R H ><5S+ 0 0 37 -4,-2.9 3,-2.4 1,-0.2 -1,-0.2 0.893 99.0 61.2 -48.5 -43.6 31.4 -4.9 17.3 538 261 B H H 3<5S+ 0 0 117 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.795 100.6 54.8 -55.4 -29.8 29.7 -6.9 14.4 539 262 B R T <<5S- 0 0 69 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.348 128.0 -99.4 -85.1 3.2 31.8 -4.8 12.1 540 263 B G T < 5S+ 0 0 59 -3,-2.4 2,-0.3 1,-0.3 -3,-0.2 0.571 75.8 143.2 89.2 13.1 35.1 -5.7 13.9 541 264 B I < - 0 0 22 -5,-1.6 2,-2.1 -8,-0.1 -1,-0.3 -0.620 61.7-117.9 -84.1 143.7 35.4 -2.6 16.0 542 265 B D + 0 0 84 -2,-0.3 -231,-0.1 1,-0.2 -227,-0.1 -0.461 48.4 164.8 -78.2 71.4 36.7 -2.9 19.5 543 266 B A - 0 0 3 -2,-2.1 -242,-0.3 -10,-0.2 -1,-0.2 0.520 15.3-178.2 -79.2 -4.6 33.4 -1.6 21.0 544 267 B G - 0 0 30 -244,-0.2 -242,-0.2 -3,-0.1 -1,-0.2 -0.038 35.0 -45.2 52.7-139.8 34.0 -2.7 24.6 545 268 B L B -T 301 0D 71 -244,-3.0 -244,-1.8 7,-0.1 2,-0.2 -0.774 50.4-102.7-123.2 161.5 31.4 -2.1 27.3 546 269 B P - 0 0 12 0, 0.0 2,-0.4 0, 0.0 -241,-0.1 -0.527 47.8-102.5 -73.6 159.6 29.1 0.7 28.5 547 270 B K > - 0 0 3 -2,-0.2 3,-1.7 -248,-0.2 -244,-0.1 -0.700 57.5 -79.4 -82.9 131.0 30.3 2.5 31.6 548 271 B R T 3 S+ 0 0 93 -2,-0.4 108,-0.6 1,-0.3 109,-0.2 -0.416 116.6 49.1 -61.8 146.9 28.4 1.4 34.8 549 272 B P T 3 S+ 0 0 6 0, 0.0 -1,-0.3 0, 0.0 142,-0.1 -0.979 104.1 79.4 -82.3 3.0 25.8 2.0 35.9 550 273 B F S < S- 0 0 17 -3,-1.7 134,-0.0 134,-0.1 -23,-0.0 -0.459 83.0-132.9 -59.4 140.3 24.7 1.3 32.3 551 274 B K - 0 0 54 1,-0.1 3,-0.1 -3,-0.1 -4,-0.1 -0.661 21.2 -97.8 -98.2 155.3 24.5 -2.5 32.0 552 275 B P - 0 0 73 0, 0.0 -1,-0.1 0, 0.0 -21,-0.1 -0.159 58.3 -69.7 -62.1 159.5 26.1 -4.5 29.1 553 276 B F - 0 0 17 -23,-0.2 2,-0.6 1,-0.1 -26,-0.1 -0.306 55.7-121.8 -46.0 127.7 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<4 S+ 0 0 3 -3,-1.5 -2,-0.2 -4,-0.2 -1,-0.2 0.558 139.5 34.0-117.0 -11.9 -11.0 30.7 8.1 1058 213 D N H X + 0 0 5 -4,-1.9 4,-1.8 1,-0.1 -3,-0.2 0.016 69.1 124.9-138.4 30.6 -7.9 29.4 6.4 1059 214 D G H X S+ 0 0 0 -4,-1.2 4,-2.1 1,-0.2 5,-0.1 0.755 72.2 59.2 -68.3 -26.3 -8.9 26.3 4.4 1060 215 D R H > S+ 0 0 111 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.959 108.4 42.9 -70.9 -48.3 -7.4 27.6 1.1 1061 216 D R H > S+ 0 0 54 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.876 112.5 56.3 -57.5 -40.0 -3.9 27.9 2.5 1062 217 D A H X S+ 0 0 1 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.902 105.7 50.9 -62.2 -40.4 -4.4 24.4 4.2 1063 218 D R H X S+ 0 0 53 -4,-2.1 4,-3.1 2,-0.2 5,-0.3 0.933 109.4 49.3 -61.6 -43.8 -5.3 22.9 0.8 1064 219 D K H X S+ 0 0 123 -4,-2.0 4,-3.0 2,-0.2 5,-0.4 0.933 109.7 51.8 -63.3 -44.8 -2.1 24.3 -0.8 1065 220 D I H X S+ 0 0 2 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.963 114.4 43.2 -51.8 -55.9 -0.0 23.0 2.1 1066 221 D F H X S+ 0 0 7 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.933 120.1 41.2 -55.3 -51.5 -1.5 19.5 1.7 1067 222 D D H X S+ 0 0 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4,-2.8 2,-0.2 5,-0.2 0.952 114.7 47.2 -67.1 -49.7 -2.6 33.1 12.1 1088 243 D I H X S+ 0 0 4 -4,-3.0 4,-2.6 1,-0.2 5,-0.2 0.920 113.1 49.0 -61.0 -46.3 -3.0 30.0 14.4 1089 244 D E H X S+ 0 0 78 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.891 112.6 48.2 -58.5 -41.2 -0.7 31.6 17.0 1090 245 D T H X S+ 0 0 26 -4,-1.8 4,-0.9 -5,-0.2 -2,-0.2 0.968 113.2 46.5 -67.2 -46.5 -2.6 34.9 17.0 1091 246 D V H >X S+ 0 0 0 -4,-2.8 4,-0.8 1,-0.2 3,-0.7 0.904 110.9 51.9 -64.9 -43.3 -6.0 33.2 17.3 1092 247 D L H >< S+ 0 0 93 -4,-2.6 3,-0.8 1,-0.2 4,-0.3 0.899 107.7 53.5 -57.0 -40.4 -4.8 30.9 20.1 1093 248 D S H 3< S+ 0 0 84 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.704 113.1 43.3 -70.1 -21.2 -3.5 33.9 22.0 1094 249 D M H << S- 0 0 12 -4,-0.9 28,-0.4 -3,-0.7 -1,-0.2 0.475 133.3 -76.9-102.7 -3.8 -6.9 35.7 21.8 1095 250 D G S+ 0 0 38 -4,-0.3 4,-2.6 1,-0.2 5,-0.2 0.856 94.2 39.9 -58.7 -53.8 -9.5 30.3 19.7 1097 252 D Y H > S+ 0 0 32 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.925 118.3 44.5 -71.2 -43.0 -13.2 29.7 19.2 1098 253 D P H > S+ 0 0 13 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.823 116.1 49.2 -63.6 -32.6 -14.5 33.2 19.8 1099 254 D T H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.872 108.3 51.5 -75.1 -38.9 -11.7 34.7 17.6 1100 255 D L H X S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.3 -1,-0.2 0.938 112.6 47.9 -60.6 -38.7 -12.4 32.3 14.7 1101 256 D K H X S+ 0 0 4 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.812 107.9 54.4 -72.6 -31.0 -16.0 33.3 14.9 1102 257 D E H X S+ 0 0 22 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.887 106.9 51.9 -63.8 -40.2 -15.1 37.0 15.0 1103 258 D I H X S+ 0 0 0 -4,-2.1 4,-0.5 1,-0.2 -2,-0.2 0.941 111.9 46.3 -63.5 -44.5 -13.1 36.5 11.8 1104 259 D L H ><>S+ 0 0 0 -4,-2.0 5,-1.5 1,-0.2 3,-1.2 0.846 106.2 58.4 -60.4 -37.7 -16.2 34.9 10.2 1105 260 D R H ><5S+ 0 0 129 -4,-1.8 3,-2.0 1,-0.3 -1,-0.2 0.863 97.0 63.0 -64.4 -34.3 -18.4 37.7 11.5 1106 261 D H H 3<5S+ 0 0 111 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.752 97.1 59.2 -55.6 -28.3 -16.1 40.0 9.5 1107 262 D R T <<5S- 0 0 62 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.376 128.6 -96.0 -84.7 5.0 -17.4 38.2 6.4 1108 263 D G T < 5S+ 0 0 62 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.503 80.7 140.5 92.1 5.9 -21.0 39.2 7.1 1109 264 D I < - 0 0 17 -5,-1.5 2,-2.2 -8,-0.1 -1,-0.3 -0.636 60.9-123.3 -85.0 138.1 -21.8 35.9 8.9 1110 265 D D + 0 0 86 -2,-0.3 -226,-0.1 1,-0.2 -230,-0.1 -0.483 44.2 165.2 -75.5 73.9 -24.0 35.8 12.1 1111 266 D A - 0 0 0 -2,-2.2 -241,-0.4 -10,-0.2 -1,-0.2 0.507 19.6-172.8 -84.1 1.8 -21.3 34.1 14.1 1112 267 D G - 0 0 24 -243,-0.2 -1,-0.2 -3,-0.1 -241,-0.2 -0.074 31.7 -46.4 56.4-143.0 -23.0 35.0 17.4 1113 268 D L B -N 870 0H 69 -243,-2.5 -243,-1.8 7,-0.1 2,-0.1 -0.815 51.5-101.1-127.9 158.7 -21.3 34.2 20.8 1114 269 D P - 0 0 13 0, 0.0 2,-0.5 0, 0.0 -240,-0.2 -0.458 48.0-103.1 -70.5 159.8 -19.4 31.3 22.4 1115 270 D K > - 0 0 2 -2,-0.1 3,-1.9 -247,-0.1 -243,-0.1 -0.740 56.5 -78.4 -88.1 126.8 -21.4 29.3 24.9 1116 271 D R T 3 S+ 0 0 94 -2,-0.5 -1031,-0.6 1,-0.4 -1030,-0.2 -0.424 117.9 48.3 -57.2 142.4 -20.7 30.0 28.5 1117 272 D P T 3 S+ 0 0 6 0, 0.0 -1,-0.4 0, 0.0 2,-0.1 -0.961 104.6 81.3 -85.1 3.0 -18.6 29.3 30.4 1118 273 D F S < S- 0 0 18 -3,-1.9 -1005,-0.0 -1005,-0.1 -5,-0.0 -0.486 81.1-134.5 -58.6 137.0 -16.5 30.4 27.4 1119 274 D K - 0 0 68 -2,-0.1 3,-0.1 1,-0.1 -4,-0.1 -0.617 22.1 -99.2 -91.8 154.1 -16.3 34.2 27.4 1120 275 D P - 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -7,-0.1 -0.256 56.2 -69.8 -68.7 160.9 -16.8 36.4 24.3 1121 276 D F - 0 0 18 -23,-0.2 2,-0.6 1,-0.1 -26,-0.1 -0.230 53.7-121.8 -45.7 130.4 -13.9 37.8 22.3 1122 277 D N > - 0 0 98 -28,-0.4 3,-2.6 1,-0.1 4,-0.2 -0.750 10.1-143.4 -83.6 117.7 -12.2 40.6 24.3 1123 278 D E G > S+ 0 0 112 -2,-0.6 3,-1.7 1,-0.3 4,-0.4 0.642 93.3 80.4 -58.2 -18.6 -12.3 43.9 22.5 1124 279 D A G 3 S+ 0 0 82 1,-0.3 -1,-0.3 2,-0.1 4,-0.3 0.785 94.4 51.1 -56.1 -21.9 -8.7 44.7 23.8 1125 280 D H G <> S+ 0 0 58 -3,-2.6 4,-2.6 1,-0.2 -1,-0.3 0.471 80.1 100.8 -90.7 -6.7 -7.6 42.3 20.9 1126 281 D R H <> S+ 0 0 53 -3,-1.7 4,-3.1 1,-0.2 5,-0.2 0.891 81.3 47.4 -51.0 -51.5 -9.7 44.1 18.2 1127 282 D Q H > S+ 0 0 136 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.923 113.9 46.6 -58.8 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360.0 360.0 58.9 54.3 -6.8 38.7 3.6 1138 293 D L < 0 0 18 -5,-2.0 -1,-0.1 -6,-0.1 -4,-0.1 0.467 360.0 360.0 -90.5 360.0 -9.0 36.7 6.1