==== 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 4AHQ . 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, . 1169 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40297.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 877 75.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 152 13.0 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 0.3 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 . 85 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 461 39.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 2.7 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 4 0 4 0 7 5 0 8 4 4 4 0 0 0 1 3 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 8 16 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 . 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 1 A H 0 0 246 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 88.0 -31.0 27.4 61.9 2 2 A N - 0 0 93 1,-0.1 2,-0.1 100,-0.0 100,-0.0 -0.449 360.0 -86.7 -77.0 156.0 -29.0 26.0 58.9 3 3 A K - 0 0 79 -2,-0.1 2,-0.5 1,-0.1 -1,-0.1 -0.315 24.6-122.0 -74.3 144.5 -26.7 22.9 59.5 4 4 A D - 0 0 93 1,-0.1 -1,-0.1 2,-0.1 72,-0.0 -0.733 25.2-151.2 -69.8 124.8 -23.1 22.9 60.6 5 5 A L + 0 0 17 -2,-0.5 -1,-0.1 97,-0.1 -2,-0.0 0.382 53.1 120.4 -92.8 6.4 -21.5 21.1 57.7 6 6 A K + 0 0 107 198,-0.1 2,-0.3 181,-0.0 198,-0.2 -0.314 45.9 56.9 -61.9 144.3 -18.6 19.5 59.7 7 7 A G E S-a 204 0A 7 196,-1.7 198,-1.8 2,-0.0 2,-0.5 -0.813 83.5 -38.7 136.4-166.1 -18.3 15.7 59.8 8 8 A L E -a 205 0A 0 -2,-0.3 33,-2.5 196,-0.3 34,-1.2 -0.885 49.0-172.6-106.8 125.7 -17.9 12.4 57.9 9 9 A Y E -ab 206 42A 0 196,-2.9 198,-2.2 -2,-0.5 2,-0.4 -0.919 22.0-130.4-119.2 139.3 -19.7 11.9 54.6 10 10 A A E -ab 207 43A 0 32,-2.2 34,-3.2 -2,-0.4 2,-1.0 -0.739 21.0-131.9 -80.7 132.9 -20.1 8.9 52.4 11 11 A A E - b 0 44A 7 196,-2.1 200,-0.2 -2,-0.4 34,-0.2 -0.848 42.3-120.5 -80.2 103.1 -19.4 9.6 48.7 12 12 A L - 0 0 1 32,-1.9 2,-0.2 -2,-1.0 34,-0.2 -0.265 23.5-149.2 -61.0 126.7 -22.6 7.9 47.6 13 13 A L - 0 0 0 195,-0.1 37,-0.2 37,-0.1 17,-0.1 -0.615 9.6-143.2 -87.7 154.3 -22.2 4.9 45.2 14 14 A V - 0 0 1 35,-0.4 2,-0.4 -2,-0.2 10,-0.1 -0.981 4.0-141.9-126.1 127.9 -24.9 4.2 42.7 15 15 A P - 0 0 0 0, 0.0 8,-2.4 0, 0.0 2,-0.3 -0.752 21.9-163.9 -88.4 137.4 -26.1 0.7 41.6 16 16 A F B -IJ 22 268B 1 252,-1.9 252,-2.6 -2,-0.4 6,-0.2 -0.888 13.5-129.3-119.1 152.4 -27.0 0.3 37.9 17 17 A D > - 0 0 69 4,-2.2 3,-1.9 -2,-0.3 6,-0.1 -0.198 50.5 -79.5 -82.4-174.9 -28.9 -2.3 35.8 18 18 A E T 3 S+ 0 0 67 1,-0.3 253,-0.1 2,-0.1 -1,-0.0 0.687 130.8 50.4 -65.5 -18.7 -27.5 -4.0 32.7 19 19 A N T 3 S- 0 0 102 2,-0.1 -1,-0.3 251,-0.0 3,-0.1 0.073 121.4 -99.6-105.0 20.9 -28.4 -0.9 30.6 20 20 A G S < S+ 0 0 6 -3,-1.9 2,-0.3 1,-0.2 -2,-0.1 0.764 76.5 143.8 70.7 23.1 -26.7 1.8 32.8 21 21 A Q - 0 0 76 1,-0.1 -4,-2.2 34,-0.1 -1,-0.2 -0.731 56.9-100.9 -96.9 146.3 -30.0 2.7 34.4 22 22 A V B -I 16 0B 14 -2,-0.3 2,-0.9 -6,-0.2 -6,-0.2 -0.393 22.0-144.3 -66.0 132.8 -30.3 3.7 38.0 23 23 A N > - 0 0 24 -8,-2.4 4,-2.4 1,-0.2 5,-0.1 -0.871 16.8-171.5 -93.1 99.7 -31.6 1.0 40.4 24 24 A E H > S+ 0 0 72 -2,-0.9 4,-2.3 2,-0.2 -1,-0.2 0.832 80.0 51.5 -65.2 -33.9 -33.6 3.2 42.8 25 25 A Q H > S+ 0 0 125 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.931 113.4 43.9 -72.0 -45.2 -34.2 0.5 45.4 26 26 A G H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.888 111.9 55.1 -59.1 -42.6 -30.6 -0.5 45.6 27 27 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.930 106.0 50.3 -59.1 -47.1 -29.7 3.2 45.7 28 28 A K H X S+ 0 0 103 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.918 110.9 50.7 -55.5 -43.8 -32.0 3.8 48.7 29 29 A Q H X S+ 0 0 71 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.901 109.5 49.4 -61.0 -45.1 -30.3 0.7 50.4 30 30 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.914 112.2 49.6 -60.3 -42.3 -26.8 2.1 49.8 31 31 A A H X S+ 0 0 0 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.920 112.9 44.6 -63.9 -45.4 -27.9 5.5 51.2 32 32 A Q H X>S+ 0 0 62 -4,-2.5 4,-2.7 1,-0.2 5,-0.7 0.775 108.8 58.5 -71.8 -28.1 -29.4 4.0 54.4 33 33 A N H X>S+ 0 0 9 -4,-2.0 5,-2.4 -5,-0.2 4,-1.2 0.905 103.0 53.3 -65.0 -41.2 -26.4 1.8 54.8 34 34 A A H <5S+ 0 0 0 -4,-1.8 6,-2.1 3,-0.2 -2,-0.2 0.867 120.7 31.0 -63.2 -37.6 -24.1 4.8 54.9 35 35 A I H <5S+ 0 0 31 -4,-1.2 4,-0.4 4,-0.2 -2,-0.2 0.932 129.4 31.9 -87.2 -51.2 -26.2 6.5 57.7 36 36 A E H <5S+ 0 0 135 -4,-2.7 -3,-0.2 2,-0.1 -2,-0.1 0.863 131.5 27.3 -83.3 -36.7 -27.6 3.6 59.8 37 37 A T T < >S- 0 0 2 -3,-0.4 3,-1.6 -35,-0.2 5,-1.3 -0.294 75.3 -80.4 -77.5 179.9 -19.7 13.1 43.0 48 48 A S G > 5S+ 0 0 3 1,-0.3 3,-2.1 2,-0.2 5,-0.1 0.864 128.7 60.5 -46.9 -46.0 -17.1 11.1 41.0 49 49 A S G 3 5S+ 0 0 19 1,-0.3 -35,-0.4 2,-0.2 -1,-0.3 0.669 96.6 60.1 -63.7 -18.9 -17.6 8.0 43.1 50 50 A G G < 5S- 0 0 1 -3,-1.6 -1,-0.3 -37,-0.2 -2,-0.2 0.307 116.1-116.8 -86.8 7.8 -21.3 7.9 42.1 51 51 A E T X 5 + 0 0 0 -3,-2.1 3,-1.6 -4,-0.1 4,-0.2 0.783 62.8 156.2 57.7 31.3 -20.2 7.5 38.5 52 52 A N G > < + 0 0 1 -5,-1.3 3,-2.3 1,-0.3 -4,-0.1 0.837 59.8 61.3 -57.3 -42.6 -21.9 10.9 38.0 53 53 A F G 3 S+ 0 0 19 1,-0.3 -1,-0.3 -5,-0.1 910,-0.2 0.599 100.5 57.2 -68.5 -5.9 -19.9 12.0 35.0 54 54 A L G < S+ 0 0 0 -3,-1.6 -1,-0.3 910,-0.1 912,-0.2 0.462 95.9 93.7 -91.9 -8.8 -21.3 9.0 33.2 55 55 A L < - 0 0 9 -3,-2.3 2,-0.2 -4,-0.2 909,-0.1 -0.503 69.1-129.5 -95.6 151.4 -24.9 10.1 33.8 56 56 A N > - 0 0 50 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.511 39.5-100.8 -86.4 166.5 -27.5 12.1 31.9 57 57 A T H > S+ 0 0 19 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.869 121.8 52.5 -58.7 -41.0 -29.3 14.9 33.6 58 58 A E H > S+ 0 0 117 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.896 110.1 50.3 -66.5 -39.1 -32.5 13.0 34.3 59 59 A Q H > S+ 0 0 1 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.891 106.8 53.5 -61.4 -41.9 -30.4 10.3 35.9 60 60 A K H X S+ 0 0 8 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.892 110.1 48.2 -62.2 -36.9 -28.6 12.8 38.1 61 61 A K H X S+ 0 0 50 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.857 106.3 56.8 -71.3 -38.4 -31.9 14.0 39.3 62 62 A Q H X S+ 0 0 54 -4,-1.9 4,-2.2 2,-0.2 5,-0.2 0.914 109.8 47.0 -52.0 -46.8 -33.1 10.5 40.0 63 63 A V H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 5,-0.3 0.937 110.2 50.4 -68.4 -46.6 -30.1 10.2 42.2 64 64 A F H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.935 114.1 45.9 -51.5 -51.1 -30.6 13.5 44.1 65 65 A K H X S+ 0 0 84 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.899 113.6 45.6 -63.1 -47.1 -34.3 12.6 44.8 66 66 A V H X S+ 0 0 14 -4,-2.2 4,-0.8 -5,-0.2 -1,-0.2 0.906 113.5 49.9 -66.5 -41.1 -33.7 9.0 46.0 67 67 A A H >< S+ 0 0 0 -4,-2.3 3,-0.5 -5,-0.2 4,-0.5 0.915 112.3 47.9 -67.1 -41.7 -30.8 9.9 48.2 68 68 A K H >< S+ 0 0 52 -4,-2.2 3,-0.9 -5,-0.3 -1,-0.2 0.906 112.7 48.4 -61.0 -43.5 -32.8 12.8 49.8 69 69 A E H 3< S+ 0 0 124 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.588 103.8 63.6 -76.9 -9.3 -35.8 10.5 50.4 70 70 A A T << S+ 0 0 7 -4,-0.8 2,-0.3 -3,-0.5 -1,-0.2 0.633 98.1 59.3 -85.8 -16.9 -33.7 7.8 52.0 71 71 A V S < S- 0 0 23 -3,-0.9 -39,-0.1 -4,-0.5 -40,-0.0 -0.753 81.4-101.4-125.1 161.1 -32.4 9.7 55.0 72 72 A G > - 0 0 45 -2,-0.3 3,-1.2 1,-0.1 -1,-0.1 -0.160 40.2-103.6 -73.9 172.3 -33.7 11.5 58.1 73 73 A D T 3 S+ 0 0 142 1,-0.3 -1,-0.1 3,-0.0 -2,-0.0 0.660 117.8 57.6 -78.7 -17.2 -33.9 15.2 58.4 74 74 A K T 3 S+ 0 0 86 2,-0.1 2,-0.3 -71,-0.0 -1,-0.3 0.560 82.5 109.0 -82.9 -9.8 -30.8 15.6 60.6 75 75 A V S < S- 0 0 17 -3,-1.2 -33,-0.2 1,-0.1 2,-0.2 -0.550 72.3-125.4 -74.6 128.7 -28.6 13.9 57.8 76 76 A K E -c 42 0A 38 -35,-2.2 -33,-2.4 -2,-0.3 2,-0.4 -0.514 26.7-166.2 -75.6 136.3 -26.3 16.3 56.1 77 77 A L E -c 43 0A 2 -35,-0.2 25,-1.8 -2,-0.2 26,-0.9 -0.972 11.1-174.6-134.3 120.7 -26.6 16.4 52.3 78 78 A I E -cd 44 103A 0 -35,-2.4 -33,-2.6 -2,-0.4 2,-0.6 -0.972 16.1-148.9-115.4 126.1 -24.1 18.0 49.8 79 79 A A E -cd 45 104A 0 24,-3.0 26,-2.5 -2,-0.5 2,-0.8 -0.857 1.8-151.1-100.3 109.2 -25.2 18.0 46.1 80 80 A Q E + d 0 105A 1 -35,-2.6 26,-0.2 -2,-0.6 24,-0.1 -0.687 30.7 157.4 -75.9 110.5 -22.4 17.8 43.5 81 81 A V + 0 0 1 24,-2.9 11,-0.2 -2,-0.8 25,-0.2 0.482 23.1 127.9-116.7 -8.3 -23.9 19.7 40.5 82 82 A G + 0 0 1 23,-1.0 2,-0.3 10,-0.1 26,-0.1 -0.180 28.0 158.0 -57.3 143.9 -20.8 20.7 38.5 83 83 A S - 0 0 11 24,-0.2 6,-0.1 1,-0.0 -2,-0.0 -0.960 56.9-110.2-161.0 157.9 -20.7 19.7 34.8 84 84 A L S S+ 0 0 17 -2,-0.3 2,-0.8 1,-0.1 3,-0.1 0.770 110.7 71.2 -68.4 -23.6 -18.9 20.8 31.7 85 85 A D > - 0 0 8 1,-0.1 4,-2.2 849,-0.1 3,-0.5 -0.855 69.7-166.4 -93.4 103.5 -22.4 22.1 30.7 86 86 A L H > S+ 0 0 3 -2,-0.8 4,-2.8 1064,-0.6 5,-0.2 0.840 89.0 58.2 -61.0 -37.7 -23.1 25.2 32.9 87 87 A N H > S+ 0 0 47 1063,-0.3 4,-1.9 846,-0.2 -1,-0.3 0.881 109.3 45.1 -53.0 -43.0 -26.8 25.2 31.9 88 88 A E H > S+ 0 0 19 -3,-0.5 4,-2.6 2,-0.2 5,-0.2 0.909 111.2 52.4 -69.9 -41.5 -26.9 21.6 33.3 89 89 A A H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.938 111.6 46.6 -59.2 -47.6 -25.0 22.6 36.4 90 90 A I H X S+ 0 0 26 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.896 112.1 51.1 -60.2 -42.3 -27.4 25.5 37.1 91 91 A E H X S+ 0 0 81 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.2 0.901 114.2 42.3 -63.7 -43.3 -30.4 23.2 36.4 92 92 A L H X S+ 0 0 2 -4,-2.6 4,-3.3 -11,-0.2 5,-0.2 0.866 110.7 56.8 -73.6 -38.0 -29.2 20.6 38.9 93 93 A G H X S+ 0 0 0 -4,-3.0 4,-2.3 -5,-0.2 -2,-0.2 0.922 111.8 42.6 -56.3 -48.4 -28.1 23.3 41.4 94 94 A K H X S+ 0 0 117 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.928 113.8 51.6 -62.6 -47.5 -31.7 24.6 41.4 95 95 A Y H X S+ 0 0 66 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.955 114.3 43.3 -55.8 -50.4 -33.2 21.1 41.5 96 96 A A H X>S+ 0 0 0 -4,-3.3 5,-2.2 2,-0.2 4,-0.7 0.865 112.5 51.7 -65.8 -41.3 -31.0 20.1 44.5 97 97 A T H ><5S+ 0 0 44 -4,-2.3 3,-1.8 -5,-0.2 -1,-0.2 0.959 108.8 51.0 -58.7 -52.2 -31.6 23.4 46.4 98 98 A E H 3<5S+ 0 0 94 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.815 105.9 57.6 -52.0 -35.5 -35.4 22.9 45.9 99 99 A L H 3<5S- 0 0 45 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.675 123.5-107.2 -68.0 -18.2 -34.9 19.4 47.3 100 100 A G T <<5 + 0 0 38 -3,-1.8 -3,-0.2 -4,-0.7 -23,-0.1 0.645 55.5 168.6 97.9 18.6 -33.4 20.9 50.5 101 101 A Y < - 0 0 6 -5,-2.2 -1,-0.2 1,-0.1 -23,-0.2 -0.423 36.1-134.8 -65.0 137.4 -29.7 20.0 50.0 102 102 A D S S- 0 0 34 -25,-1.8 31,-0.3 1,-0.2 2,-0.3 0.734 77.7 -7.5 -72.8 -26.9 -27.5 21.8 52.5 103 103 A A E -d 78 0A 0 -26,-0.9 -24,-3.0 29,-0.1 2,-0.3 -0.973 62.7-129.4-159.3 156.1 -24.9 22.9 50.0 104 104 A L E -de 79 134A 0 29,-2.7 31,-2.0 -2,-0.3 2,-0.3 -0.751 18.3-162.8 -96.4 158.2 -23.9 22.4 46.4 105 105 A S E -de 80 135A 0 -26,-2.5 -24,-2.9 -2,-0.3 -23,-1.0 -0.948 2.7-161.6-130.3 165.4 -20.5 21.4 45.2 106 106 A A E - e 0 136A 0 29,-1.8 31,-2.0 -2,-0.3 -26,-0.1 -0.958 18.8-123.8-152.3 122.4 -19.0 21.7 41.7 107 107 A V E - e 0 137A 0 -2,-0.4 -24,-0.2 29,-0.2 31,-0.2 -0.254 43.1 -96.7 -56.0 144.9 -16.1 20.1 40.0 108 108 A T - 0 0 1 29,-1.3 -1,-0.1 37,-0.1 37,-0.1 -0.585 53.0 -96.7 -63.4 129.2 -13.5 22.5 38.5 109 109 A P + 0 0 2 0, 0.0 2,-0.2 0, 0.0 5,-0.1 -0.223 59.5 177.1 -48.4 135.1 -14.3 22.8 34.8 110 110 A F + 0 0 8 3,-0.1 2,-2.6 -3,-0.1 34,-0.1 -0.514 41.6 51.8-133.8-169.2 -12.1 20.4 32.9 111 111 A Y S S+ 0 0 16 32,-0.5 912,-0.1 910,-0.2 879,-0.0 -0.409 102.0 65.9 67.8 -69.0 -11.2 18.9 29.5 112 112 A Y S S- 0 0 7 -2,-2.6 2,-2.2 1,-0.1 909,-0.0 -0.534 96.7-113.1 -77.9 147.3 -10.8 22.4 27.9 113 113 A P - 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 -0.431 46.2-176.4 -81.9 71.6 -8.0 24.6 29.0 114 114 A F - 0 0 20 -2,-2.2 1038,-0.1 -5,-0.1 2,-0.1 -0.293 27.2-115.7 -63.2 145.1 -10.2 27.2 30.7 115 115 A T > - 0 0 62 1,-0.1 4,-2.1 4,-0.0 5,-0.1 -0.365 28.7-109.9 -69.4 162.7 -8.5 30.3 32.1 116 116 A F H > S+ 0 0 23 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.917 120.4 56.4 -63.2 -39.9 -8.8 30.7 35.9 117 117 A E H > S+ 0 0 91 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.895 107.1 50.6 -58.4 -37.3 -11.2 33.7 35.5 118 118 A E H > S+ 0 0 23 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.926 111.4 47.7 -62.0 -47.2 -13.4 31.4 33.4 119 119 A I H X S+ 0 0 14 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.939 112.3 50.2 -55.9 -49.8 -13.3 28.7 36.2 120 120 A R H X S+ 0 0 53 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.903 110.5 47.6 -55.1 -49.6 -14.1 31.4 38.8 121 121 A D H X S+ 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-1,-0.3 -5,-0.2 -2,-0.2 0.314 123.2-105.5 -90.1 3.9 -3.8 19.0 59.6 201 201 A G T < 5 + 0 0 27 -3,-1.8 -3,-0.2 1,-0.2 -15,-0.1 0.662 57.2 166.3 90.1 19.7 -7.0 20.4 60.9 202 202 A V < - 0 0 2 -5,-1.9 -1,-0.2 1,-0.1 -15,-0.2 -0.270 38.7-132.5 -65.9 156.8 -9.7 19.4 58.4 203 203 A D S S- 0 0 28 -17,-2.4 -196,-1.7 1,-0.1 2,-0.3 0.381 71.9 -50.5 -87.6 0.9 -13.4 19.8 59.4 204 204 A G E -ah 7 187A 0 -18,-0.7 -16,-2.1 -198,-0.2 2,-0.3 -0.978 61.1-103.1 153.8-165.6 -14.4 16.3 58.2 205 205 A A E -ah 8 188A 0 -198,-1.8 -196,-2.9 -18,-0.3 2,-0.4 -0.995 4.0-145.0-159.2 153.6 -14.1 14.1 55.2 206 206 A I E +a 9 0A 7 -18,-2.4 2,-0.3 -2,-0.3 -196,-0.2 -0.992 32.9 168.7-121.0 125.3 -15.9 12.7 52.2 207 207 A G E -a 10 0A 1 -198,-2.2 -196,-2.1 -2,-0.4 3,-0.3 -0.992 42.7-152.0-145.0 141.5 -15.1 9.2 51.1 208 208 A S S > S+ 0 0 12 -2,-0.3 3,-1.5 -19,-0.2 4,-0.2 0.887 104.2 56.4 -68.2 -37.5 -16.2 6.3 48.8 209 209 A T T >> S+ 0 0 2 1,-0.3 4,-1.8 2,-0.2 3,-1.5 0.686 88.8 75.7 -69.8 -17.0 -14.6 3.7 51.2 210 210 A 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51.7 -62.6 -40.4 5.5 7.4 11.6 1055 176 D R H X S+ 0 0 19 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.962 111.9 45.9 -60.3 -52.4 5.2 4.0 13.5 1056 177 D I H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.904 111.0 52.7 -55.9 -47.1 1.4 4.0 13.0 1057 178 D R H < S+ 0 0 21 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.901 113.9 43.1 -58.5 -42.9 1.6 5.0 9.3 1058 179 D K H < S+ 0 0 83 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.896 115.9 47.1 -69.7 -40.3 4.0 2.2 8.6 1059 180 D A H < S+ 0 0 54 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.805 122.8 34.7 -76.2 -24.5 2.1 -0.4 10.7 1060 181 D F >< + 0 0 30 -4,-2.2 3,-1.4 -5,-0.2 -1,-0.3 -0.581 62.5 160.0-134.2 67.9 -1.2 0.6 9.1 1061 182 D P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.722 80.7 47.6 -65.6 -22.8 -0.8 1.6 5.5 1062 183 D D T 3 S+ 0 0 156 -3,-0.1 2,-0.2 2,-0.1 -5,-0.1 0.383 91.9 94.9-104.7 3.9 -4.4 1.0 4.7 1063 184 D K S < S- 0 0 40 -3,-1.4 2,-0.5 -6,-0.2 -21,-0.2 -0.594 80.4-109.1 -90.5 157.6 -5.9 2.9 7.7 1064 185 D L E -k 1042 0G 14 -23,-2.5 -21,-2.3 -2,-0.2 2,-0.5 -0.775 31.8-171.2 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44.4 -68.6 -42.0 3.5 20.2 6.8 1075 196 D Q H > S+ 0 0 0 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.893 115.4 50.0 -67.3 -38.8 5.3 17.7 9.1 1076 197 D A H <>S+ 0 0 0 -4,-2.5 5,-1.5 2,-0.2 3,-0.3 0.884 108.8 51.9 -62.5 -42.3 2.1 15.6 9.2 1077 198 D T H ><5S+ 0 0 5 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.899 109.6 47.5 -65.3 -45.6 1.8 15.7 5.4 1078 199 D I H 3<5S+ 0 0 7 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.642 103.8 63.9 -72.0 -14.2 5.3 14.5 4.7 1079 200 D S T 3<5S- 0 0 1 -4,-0.8 -1,-0.3 -3,-0.3 -2,-0.2 0.244 122.9-107.4 -89.9 9.2 4.7 11.8 7.3 1080 201 D G T < 5 + 0 0 29 -3,-1.5 -3,-0.2 1,-0.2 -15,-0.2 0.751 56.8 166.2 79.2 27.1 2.0 10.4 4.9 1081 202 D V < - 0 0 3 -5,-1.5 -1,-0.2 1,-0.1 -15,-0.2 -0.411 38.7-132.2 -71.5 155.8 -1.3 11.4 6.6 1082 203 D D S S- 0 0 28 -17,-2.4 -196,-1.7 1,-0.1 2,-0.3 0.480 72.1 -45.1 -91.5 -6.4 -4.4 11.1 4.4 1083 204 D G E -el 8861066G 0 -18,-0.9 -16,-2.1 -198,-0.2 2,-0.3 -0.965 61.3-101.8 165.3-163.0 -5.7 14.5 5.3 1084 205 D A E -el 8871067G 0 -198,-1.3 -196,-2.6 -18,-0.3 2,-0.4 -0.990 5.0-147.9-152.9 150.8 -6.4 16.7 8.3 1085 206 D I E +e 888 0G 7 -18,-2.7 2,-0.3 -2,-0.3 -196,-0.2 -0.995 34.4 162.1-121.7 126.1 -9.1 18.0 10.6 1086 207 D G E -e 889 0G 3 -198,-1.9 -196,-2.0 -2,-0.4 3,-0.2 -0.990 44.5-149.1-152.0 142.9 -8.6 21.6 11.9 1087 208 D S S > S+ 0 0 10 -2,-0.3 3,-1.6 -198,-0.2 4,-0.2 0.851 102.7 58.1 -73.4 -34.1 -10.5 24.5 13.6 1088 209 D T T >> S+ 0 0 2 1,-0.3 4,-1.8 2,-0.2 3,-1.8 0.722 87.4 75.9 -72.9 -17.3 -8.2 27.1 11.9 1089 210 D Y H 3> S+ 0 0 4 1,-0.3 4,-0.9 2,-0.2 -1,-0.3 0.696 78.6 76.0 -63.9 -16.8 -9.3 25.7 8.5 1090 211 D N H <4 S+ 0 0 0 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.773 118.0 13.3 -59.1 -26.0 -12.6 27.6 9.2 1091 212 D V H <4 S+ 0 0 3 -3,-1.8 -2,-0.2 -4,-0.2 -1,-0.2 0.497 138.8 38.5-125.6 -10.9 -10.6 30.8 8.3 1092 213 D N H X + 0 0 5 -4,-1.8 4,-1.6 1,-0.1 -3,-0.2 -0.022 68.7 125.6-138.1 31.7 -7.4 29.5 6.7 1093 214 D G H X S+ 0 0 0 -4,-0.9 4,-2.0 1,-0.2 -4,-0.1 0.747 70.1 57.8 -67.0 -29.9 -8.4 26.5 4.6 1094 215 D R H > S+ 0 0 107 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.930 109.1 43.7 -66.8 -49.6 -6.9 27.7 1.3 1095 216 D R H > S+ 0 0 53 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.876 111.8 55.9 -60.2 -39.3 -3.4 28.0 2.7 1096 217 D A H X S+ 0 0 1 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.914 106.0 50.8 -60.4 -44.8 -3.9 24.6 4.4 1097 218 D R H X S+ 0 0 49 -4,-2.0 4,-3.2 1,-0.2 -1,-0.2 0.886 110.5 48.2 -60.3 -43.5 -4.8 23.0 1.1 1098 219 D K H X S+ 0 0 121 -4,-1.7 4,-2.7 2,-0.2 5,-0.3 0.845 109.2 53.7 -67.1 -36.1 -1.6 24.4 -0.6 1099 220 D I H X S+ 0 0 1 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.958 114.2 43.0 -55.8 -52.8 0.5 23.2 2.4 1100 221 D F H X S+ 0 0 8 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.942 119.9 40.7 -57.4 -56.0 -0.9 19.7 1.8 1101 222 D D H X S+ 0 0 56 -4,-3.2 4,-1.0 1,-0.2 3,-0.2 0.945 115.7 47.9 -65.9 -50.2 -0.7 19.8 -2.0 1102 223 D L H ><>S+ 0 0 41 -4,-2.7 5,-2.8 1,-0.2 3,-0.6 0.881 108.8 54.2 -56.5 -40.2 2.8 21.4 -2.3 1103 224 D A H ><5S+ 0 0 1 -4,-1.9 3,-1.0 -5,-0.3 -1,-0.2 0.869 109.1 48.9 -66.4 -35.7 4.4 19.1 0.3 1104 225 D R H 3<5S+ 0 0 148 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.642 107.2 55.3 -78.3 -18.0 3.3 16.1 -1.6 1105 226 D Q T <<5S- 0 0 130 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.167 120.6-107.4 -92.2 16.3 4.6 17.5 -4.9 1106 227 D G T < 5S+ 0 0 14 -3,-1.0 2,-1.4 1,-0.2 3,-0.3 0.642 82.6 132.0 60.8 16.8 8.1 17.9 -3.3 1107 228 D Q >< + 0 0 110 -5,-2.8 4,-2.4 -6,-0.2 3,-0.3 -0.406 26.0 153.6 -90.0 62.1 7.5 21.7 -3.3 1108 229 D I H > + 0 0 13 -2,-1.4 4,-2.0 1,-0.2 -1,-0.2 0.803 59.0 51.2 -74.2 -32.0 8.7 21.6 0.3 1109 230 D Q H > S+ 0 0 156 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.876 112.5 47.6 -71.0 -36.8 10.1 25.1 0.7 1110 231 D E H > S+ 0 0 44 -3,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.931 111.7 50.2 -66.8 -48.5 6.9 26.7 -0.5 1111 232 D A H X S+ 0 0 0 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.874 111.1 49.8 -54.6 -43.4 4.8 24.4 1.7 1112 233 D Y H X S+ 0 0 19 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.858 106.5 55.1 -68.2 -37.2 7.0 25.4 4.7 1113 234 D Q H X S+ 0 0 100 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.905 107.2 48.7 -61.5 -44.3 6.7 29.0 4.0 1114 235 D L H X S+ 0 0 32 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.750 107.8 57.2 -67.7 -20.6 2.9 28.8 4.1 1115 236 D Q H X S+ 0 0 1 -4,-1.1 4,-3.1 2,-0.2 -2,-0.2 0.901 104.6 50.7 -71.0 -42.6 3.3 26.9 7.4 1116 237 D H H X S+ 0 0 19 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.945 114.7 44.3 -53.0 -51.4 5.2 29.9 8.8 1117 238 D D H X S+ 0 0 30 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.906 114.7 47.7 -59.7 -51.5 2.3 32.1 7.6 1118 239 D S H X S+ 0 0 4 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.867 109.7 54.1 -57.2 -42.7 -0.3 29.8 8.9 1119 240 D N H X S+ 0 0 0 -4,-3.1 4,-3.1 2,-0.2 5,-0.2 0.830 101.7 57.6 -69.2 -31.6 1.5 29.5 12.2 1120 241 D D H X S+ 0 0 12 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.919 112.2 43.0 -49.9 -49.4 1.5 33.3 12.6 1121 242 D I H X S+ 0 0 0 -4,-1.4 4,-2.7 2,-0.2 5,-0.2 0.949 116.1 46.9 -62.9 -51.9 -2.3 33.0 12.4 1122 243 D I H X S+ 0 0 3 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.938 112.6 49.3 -60.2 -48.4 -2.5 30.0 14.7 1123 244 D E H X S+ 0 0 84 -4,-3.1 4,-1.9 2,-0.2 -1,-0.2 0.927 113.3 47.0 -57.1 -47.5 -0.2 31.5 17.3 1124 245 D T H X S+ 0 0 27 -4,-2.0 4,-1.3 -5,-0.2 3,-0.2 0.965 112.9 47.5 -56.7 -57.8 -2.2 34.8 17.3 1125 246 D V H >X S+ 0 0 0 -4,-2.7 4,-1.1 1,-0.2 3,-0.6 0.904 111.2 51.8 -54.9 -44.0 -5.6 33.1 17.6 1126 247 D L H 3< S+ 0 0 83 -4,-2.8 3,-0.5 -5,-0.2 4,-0.3 0.904 106.6 53.7 -59.0 -39.2 -4.4 30.8 20.4 1127 248 D S H 3< S+ 0 0 88 -4,-1.9 -1,-0.2 -3,-0.2 -2,-0.2 0.754 113.2 43.8 -68.2 -24.4 -3.1 33.8 22.3 1128 249 D M H << S- 0 0 16 -4,-1.3 28,-0.4 -3,-0.6 -1,-0.2 0.581 133.1 -78.4 -94.9 -14.0 -6.6 35.5 22.1 1129 250 D G X - 0 0 29 -4,-1.1 4,-2.2 -3,-0.5 5,-0.3 0.565 44.2-131.2 105.8 96.6 -8.7 32.4 22.9 1130 251 D I H > S+ 0 0 32 -4,-0.3 4,-3.0 1,-0.2 5,-0.3 0.834 94.4 44.7 -51.6 -53.7 -9.0 30.2 19.9 1131 252 D Y H > S+ 0 0 23 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.932 118.5 39.6 -65.0 -51.0 -12.8 29.5 19.6 1132 253 D P H > S+ 0 0 13 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.839 118.2 50.7 -64.6 -32.7 -14.2 33.0 20.1 1133 254 D T H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.926 110.1 47.8 -72.9 -44.9 -11.3 34.5 18.1 1134 255 D L H X S+ 0 0 0 -4,-3.0 4,-1.8 -5,-0.3 -1,-0.2 0.921 113.3 48.9 -58.5 -42.8 -11.9 32.2 15.1 1135 256 D K H X S+ 0 0 5 -4,-2.0 4,-2.1 -5,-0.3 -1,-0.2 0.808 108.3 55.7 -67.7 -25.4 -15.6 33.0 15.3 1136 257 D E H X S+ 0 0 23 -4,-1.3 4,-1.2 2,-0.2 -1,-0.2 0.875 104.4 51.3 -74.4 -39.0 -14.7 36.7 15.4 1137 258 D I H < S+ 0 0 0 -4,-2.1 4,-0.3 2,-0.2 -2,-0.2 0.894 111.4 49.6 -59.5 -41.1 -12.7 36.4 12.2 1138 259 D L H ><>S+ 0 0 0 -4,-1.8 3,-2.0 1,-0.2 5,-1.3 0.903 103.1 58.8 -64.5 -41.8 -15.9 34.8 10.7 1139 260 D R H ><5S+ 0 0 137 -4,-2.1 3,-1.5 1,-0.3 -1,-0.2 0.804 96.4 64.8 -57.6 -28.6 -18.1 37.6 12.0 1140 261 D H T 3<5S+ 0 0 102 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.677 97.2 56.3 -69.6 -16.0 -15.8 39.9 9.9 1141 262 D R T < 5S- 0 0 66 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.270 128.6 -94.0 -93.8 6.9 -17.2 38.2 6.8 1142 263 D G T < 5S+ 0 0 68 -3,-1.5 2,-0.4 1,-0.3 -3,-0.2 0.611 80.7 142.4 90.7 10.7 -20.8 38.9 7.6 1143 264 D I < - 0 0 16 -5,-1.3 2,-1.9 -8,-0.1 -1,-0.3 -0.715 59.4-125.0 -87.9 138.4 -21.4 35.6 9.3 1144 265 D D + 0 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155.1 -15.8 34.0 27.7 1154 275 D P - 0 0 74 0, 0.0 -1,-0.1 0, 0.0 -7,-0.1 -0.147 58.0 -67.9 -63.9 164.4 -16.5 36.2 24.7 1155 276 D F - 0 0 23 -23,-0.2 2,-0.6 1,-0.1 -26,-0.1 -0.268 55.4-122.4 -54.4 130.5 -13.8 37.7 22.5 1156 277 D N > - 0 0 90 -28,-0.4 3,-2.4 1,-0.1 4,-0.2 -0.718 9.0-143.5 -82.8 119.3 -11.9 40.3 24.5 1157 278 D E G > S+ 0 0 116 -2,-0.6 3,-1.8 1,-0.3 4,-0.4 0.695 95.2 74.0 -52.1 -27.4 -11.9 43.8 22.9 1158 279 D A G 3 S+ 0 0 82 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.596 97.1 52.5 -64.2 -9.8 -8.3 44.5 24.0 1159 280 D H G <> S+ 0 0 51 -3,-2.4 4,-2.3 1,-0.1 -1,-0.3 0.454 82.4 94.4 -97.7 -8.6 -7.4 42.1 21.2 1160 281 D R H <> S+ 0 0 52 -3,-1.8 4,-3.1 2,-0.2 5,-0.2 0.873 83.2 46.4 -58.8 -47.7 -9.3 43.8 18.4 1161 282 D Q H > S+ 0 0 150 -4,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.943 114.6 47.9 -61.7 -48.0 -6.5 46.0 16.9 1162 283 D T H > S+ 0 0 73 -4,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.887 114.8 46.8 -56.7 -41.6 -4.1 43.1 16.9 1163 284 D L H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.908 110.4 51.8 -70.1 -41.6 -6.7 40.8 15.3 1164 285 D D H X S+ 0 0 78 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.879 109.1 51.4 -58.4 -40.3 -7.6 43.5 12.8 1165 286 D Q H X S+ 0 0 116 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.860 110.2 48.7 -65.2 -37.5 -4.0 43.8 11.9 1166 287 D L H X S+ 0 0 14 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.906 110.2 51.0 -66.4 -44.2 -3.7 40.0 11.4 1167 288 D I H X>S+ 0 0 14 -4,-2.5 5,-1.9 1,-0.2 4,-0.9 0.902 114.3 44.4 -59.9 -43.2 -6.8 39.9 9.2 1168 289 D A H <5S+ 0 0 78 -4,-2.0 3,-0.4 3,-0.2 -2,-0.2 0.920 112.0 53.2 -64.2 -46.5 -5.3 42.7 7.1 1169 290 D K H <5S+ 0 0 139 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.874 124.5 24.1 -59.3 -44.4 -1.9 41.1 7.0 1170 291 D Y H <5S- 0 0 21 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.305 104.9-116.3-110.1 6.4 -3.1 37.7 5.7 1171 292 D D T <5 0 0 143 -4,-0.9 -3,-0.2 -3,-0.4 -4,-0.1 0.944 360.0 360.0 58.3 54.0 -6.4 38.7 4.0 1172 293 D L < 0 0 14 -5,-1.9 -4,-0.1 -6,-0.2 -5,-0.1 0.433 360.0 360.0 -88.4 360.0 -8.6 36.7 6.4