==== 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 4AHP . 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, . 1144 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41042.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 840 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 139 12.2 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 . 72 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 453 39.6 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 6 6 1 7 4 4 4 0 0 0 1 3 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 8 9 15 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 1 A H 0 0 233 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 150.4 -31.7 27.8 59.9 2 2 A N - 0 0 83 1,-0.1 3,-0.0 100,-0.0 100,-0.0 -0.425 360.0-117.5 -70.9 137.4 -28.9 26.4 57.8 3 3 A K - 0 0 61 -2,-0.1 2,-0.4 1,-0.1 -1,-0.1 -0.311 30.6-102.3 -63.9 153.1 -27.3 23.1 59.0 4 4 A D - 0 0 91 1,-0.1 -1,-0.1 2,-0.1 72,-0.1 -0.712 29.9-153.2 -69.3 132.5 -23.6 23.0 60.0 5 5 A L + 0 0 18 -2,-0.4 -1,-0.1 97,-0.0 2,-0.1 0.557 56.9 113.9 -92.5 -10.3 -21.9 21.3 57.0 6 6 A K + 0 0 106 190,-0.1 2,-0.3 35,-0.0 190,-0.2 -0.383 49.8 78.9 -56.1 133.4 -18.9 19.9 58.9 7 7 A G E S-a 196 0A 4 188,-0.7 190,-1.4 -2,-0.1 2,-0.5 -0.958 79.8 -63.6 156.2-172.7 -19.0 16.1 59.0 8 8 A L E -a 197 0A 0 -2,-0.3 33,-2.1 188,-0.2 34,-1.3 -0.950 47.0-168.3-114.6 130.8 -18.2 12.9 57.1 9 9 A Y E -ab 198 42A 0 188,-2.4 190,-2.0 -2,-0.5 2,-0.5 -0.914 21.9-128.2-122.6 142.1 -20.2 12.2 53.9 10 10 A A E -ab 199 43A 0 32,-1.9 34,-2.6 -2,-0.4 2,-1.1 -0.754 23.8-131.5 -80.1 127.9 -20.6 9.1 51.7 11 11 A A E - b 0 44A 2 188,-2.9 192,-0.2 -2,-0.5 34,-0.2 -0.798 44.6-117.3 -76.3 107.9 -19.9 10.0 48.1 12 12 A L - 0 0 1 32,-2.3 34,-0.3 -2,-1.1 35,-0.2 -0.300 25.4-146.2 -66.0 127.0 -23.1 8.3 47.0 13 13 A L - 0 0 0 -2,-0.1 37,-0.2 187,-0.1 17,-0.1 -0.573 9.6-144.9 -88.5 149.1 -22.9 5.2 44.7 14 14 A V - 0 0 0 35,-0.4 2,-0.4 -2,-0.2 248,-0.1 -0.963 4.0-143.4-123.9 126.7 -25.5 4.5 42.1 15 15 A P - 0 0 0 0, 0.0 8,-2.5 0, 0.0 2,-0.3 -0.742 20.9-164.2 -92.0 135.4 -26.7 1.0 41.1 16 16 A F B -IJ 22 260B 2 244,-2.1 244,-2.9 -2,-0.4 6,-0.2 -0.849 13.8-132.3-116.8 155.4 -27.6 0.5 37.4 17 17 A D > - 0 0 68 4,-2.3 3,-2.1 -2,-0.3 6,-0.1 -0.311 50.2 -81.3 -86.5-177.9 -29.5 -2.1 35.4 18 18 A E T 3 S+ 0 0 65 1,-0.3 245,-0.1 2,-0.1 -1,-0.0 0.666 131.0 51.3 -61.1 -19.9 -28.2 -3.7 32.2 19 19 A N T 3 S- 0 0 105 2,-0.1 -1,-0.3 243,-0.0 3,-0.1 0.181 120.4-103.9-103.7 18.7 -29.3 -0.7 30.2 20 20 A G S < S+ 0 0 4 -3,-2.1 2,-0.4 1,-0.2 -2,-0.1 0.805 73.4 144.5 60.9 32.5 -27.6 1.9 32.4 21 21 A Q - 0 0 79 34,-0.1 -4,-2.3 1,-0.0 -1,-0.2 -0.854 57.7-103.1 -99.3 140.1 -30.9 3.0 34.0 22 22 A V B -I 16 0B 12 -2,-0.4 2,-0.8 -6,-0.2 -6,-0.2 -0.333 23.8-140.5 -57.7 133.8 -30.9 3.9 37.7 23 23 A N > - 0 0 28 -8,-2.5 4,-2.6 1,-0.1 5,-0.2 -0.885 15.9-165.8 -96.8 103.1 -32.3 1.2 40.0 24 24 A E H > S+ 0 0 74 -2,-0.8 4,-2.5 1,-0.2 -1,-0.1 0.824 81.6 52.4 -64.2 -33.5 -34.2 3.4 42.5 25 25 A Q H > S+ 0 0 125 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.918 112.9 43.8 -72.3 -43.3 -34.7 0.6 45.1 26 26 A G H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.900 112.1 53.7 -64.4 -44.4 -31.1 -0.2 45.3 27 27 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.941 107.9 50.7 -55.0 -48.4 -30.2 3.5 45.3 28 28 A K H X S+ 0 0 97 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.948 111.1 48.9 -53.5 -48.9 -32.5 4.0 48.3 29 29 A Q H X S+ 0 0 75 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.854 110.3 51.0 -60.6 -38.4 -30.8 1.1 50.1 30 30 A I H X S+ 0 0 0 -4,-2.6 4,-1.7 2,-0.2 -1,-0.2 0.920 111.2 47.7 -66.4 -41.9 -27.4 2.5 49.3 31 31 A A H X S+ 0 0 0 -4,-2.7 4,-1.5 1,-0.2 3,-0.2 0.954 114.3 46.7 -62.8 -46.8 -28.4 5.9 50.7 32 32 A Q H X>S+ 0 0 56 -4,-2.9 4,-3.2 1,-0.2 5,-0.6 0.894 108.3 56.2 -64.1 -36.0 -29.9 4.3 53.9 33 33 A N H X>S+ 0 0 9 -4,-2.4 5,-2.5 1,-0.2 4,-1.0 0.880 104.8 53.2 -62.3 -38.4 -26.8 2.1 54.3 34 34 A A H <5S+ 0 0 0 -4,-1.7 6,-2.0 -3,-0.2 -1,-0.2 0.882 120.7 30.7 -63.0 -41.7 -24.6 5.2 54.4 35 35 A I H <5S+ 0 0 32 -4,-1.5 4,-0.3 4,-0.2 -2,-0.2 0.936 129.2 32.3 -84.5 -47.1 -26.7 6.9 57.2 36 36 A E H <5S+ 0 0 130 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.1 0.816 131.1 26.6 -88.8 -35.7 -28.0 4.0 59.2 37 37 A T T < >S- 0 0 3 -3,-0.5 3,-1.6 -35,-0.2 5,-1.4 -0.287 74.7 -82.4 -79.4-177.4 -20.4 13.3 42.4 48 48 A S G > 5S+ 0 0 20 1,-0.3 3,-2.1 3,-0.2 5,-0.1 0.853 129.5 62.7 -49.8 -42.8 -17.9 11.4 40.3 49 49 A S G 3 5S+ 0 0 20 1,-0.3 -35,-0.4 2,-0.1 -1,-0.3 0.687 98.1 57.1 -60.7 -20.2 -18.3 8.4 42.6 50 50 A G G < 5S- 0 0 0 -3,-1.6 -1,-0.3 -37,-0.2 -2,-0.2 0.273 115.1-116.3 -94.7 11.3 -22.0 8.2 41.5 51 51 A E T X 5 + 0 0 0 -3,-2.1 3,-1.5 1,-0.1 4,-0.2 0.818 61.7 157.1 59.4 32.7 -21.0 7.9 37.9 52 52 A N G > < + 0 0 0 -5,-1.4 3,-2.0 1,-0.3 -4,-0.1 0.852 62.4 58.8 -58.9 -40.6 -22.7 11.3 37.4 53 53 A F G 3 S+ 0 0 17 1,-0.3 -1,-0.3 -5,-0.1 896,-0.2 0.621 99.8 59.5 -73.5 -5.7 -20.8 12.3 34.3 54 54 A L G < S+ 0 0 0 -3,-1.5 -1,-0.3 896,-0.1 898,-0.3 0.493 96.1 89.9 -88.8 -8.3 -22.2 9.1 32.6 55 55 A L S < S- 0 0 8 -3,-2.0 2,-0.2 -4,-0.2 895,-0.1 -0.508 71.7-127.1 -95.6 154.0 -25.8 10.3 33.2 56 56 A N > - 0 0 51 -2,-0.2 4,-2.1 1,-0.1 3,-0.3 -0.572 40.1-100.3 -86.5 165.2 -28.4 12.3 31.3 57 57 A T H > S+ 0 0 22 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.859 122.5 52.4 -52.0 -43.2 -30.0 15.3 33.0 58 58 A E H > S+ 0 0 123 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.884 109.4 51.0 -68.4 -37.4 -33.2 13.4 33.8 59 59 A Q H > S+ 0 0 5 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.894 107.2 52.6 -63.9 -40.0 -31.2 10.6 35.5 60 60 A K H X S+ 0 0 7 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.869 109.5 49.6 -63.9 -36.0 -29.3 13.1 37.6 61 61 A K H X S+ 0 0 51 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.876 108.1 53.4 -67.2 -40.9 -32.6 14.6 38.9 62 62 A Q H X S+ 0 0 54 -4,-1.8 4,-2.6 1,-0.2 5,-0.2 0.902 109.9 47.7 -65.1 -40.2 -33.9 11.1 39.7 63 63 A V H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.898 109.8 52.6 -63.1 -42.1 -30.8 10.4 41.8 64 64 A F H X S+ 0 0 0 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.919 114.4 43.9 -60.2 -37.2 -31.2 13.8 43.5 65 65 A K H X S+ 0 0 82 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.908 112.0 48.6 -78.6 -48.6 -34.8 12.9 44.4 66 66 A V H X S+ 0 0 8 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.940 112.1 51.1 -57.2 -46.9 -34.4 9.3 45.5 67 67 A A H X S+ 0 0 0 -4,-2.2 4,-0.7 -5,-0.2 -2,-0.2 0.891 111.7 45.8 -59.6 -44.0 -31.4 10.3 47.8 68 68 A K H >< S+ 0 0 43 -4,-1.6 3,-1.3 -5,-0.2 -1,-0.2 0.957 112.2 51.9 -61.9 -50.2 -33.4 13.1 49.5 69 69 A E H 3< S+ 0 0 125 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.798 105.6 58.0 -52.5 -33.4 -36.5 10.8 49.9 70 70 A A H 3< S+ 0 0 6 -4,-1.8 2,-0.3 -5,-0.2 -1,-0.2 0.702 100.3 61.3 -77.3 -21.5 -34.3 8.1 51.5 71 71 A V S << S- 0 0 18 -3,-1.3 -39,-0.1 -4,-0.7 -40,-0.0 -0.743 80.4-104.0-117.7 157.8 -32.9 10.1 54.5 72 72 A G > - 0 0 46 -2,-0.3 3,-1.2 1,-0.1 -1,-0.1 -0.132 39.3-100.9 -71.2 170.3 -34.1 12.0 57.5 73 73 A D T 3 S+ 0 0 139 1,-0.3 -1,-0.1 3,-0.0 -2,-0.0 0.646 119.7 56.0 -69.6 -19.4 -34.4 15.8 57.9 74 74 A K T 3 S+ 0 0 84 2,-0.1 2,-0.4 -71,-0.0 -1,-0.3 0.593 81.0 108.0 -90.7 -7.0 -31.2 16.0 60.0 75 75 A V S < S- 0 0 14 -3,-1.2 -33,-0.2 -7,-0.1 2,-0.2 -0.582 73.0-125.7 -73.1 121.8 -29.1 14.3 57.3 76 76 A K E -c 42 0A 37 -35,-2.1 -33,-2.3 -2,-0.4 2,-0.4 -0.469 27.2-162.9 -66.9 133.3 -26.7 16.8 55.5 77 77 A L E -c 43 0A 0 -35,-0.2 25,-1.4 -2,-0.2 26,-1.0 -0.987 12.5-175.7-129.8 124.9 -27.1 16.9 51.7 78 78 A I E -cd 44 103A 0 -35,-2.2 -33,-2.9 -2,-0.4 2,-0.7 -0.991 14.4-150.8-122.0 126.2 -24.7 18.3 49.2 79 79 A A E -cd 45 104A 0 24,-2.7 26,-2.5 -2,-0.5 2,-0.7 -0.871 2.9-151.7-103.4 108.3 -25.7 18.3 45.5 80 80 A Q E + d 0 105A 0 -35,-2.4 26,-0.2 -2,-0.7 24,-0.1 -0.682 28.2 161.7 -76.0 112.0 -22.8 18.1 42.9 81 81 A V + 0 0 0 24,-3.3 11,-0.2 -2,-0.7 12,-0.2 0.372 20.6 135.3-116.4 1.0 -24.4 19.9 39.9 82 82 A G + 0 0 0 23,-0.8 2,-0.3 10,-0.1 26,-0.1 -0.167 22.4 154.1 -53.0 144.1 -21.2 20.7 37.9 83 83 A S - 0 0 10 24,-0.2 6,-0.1 1,-0.1 836,-0.1 -0.935 57.0-116.5-164.6 156.0 -21.4 20.0 34.2 84 84 A L S S+ 0 0 11 -2,-0.3 2,-0.9 834,-0.2 3,-0.1 0.771 106.3 75.9 -66.3 -24.9 -19.7 21.3 31.0 85 85 A D > - 0 0 7 1,-0.2 4,-3.1 833,-0.1 3,-0.5 -0.781 68.1-167.7 -90.3 101.0 -23.2 22.5 30.1 86 86 A L H > S+ 0 0 2 -2,-0.9 4,-2.7 1043,-0.6 5,-0.2 0.867 88.0 55.7 -58.9 -38.2 -23.8 25.6 32.2 87 87 A N H > S+ 0 0 51 832,-0.3 4,-2.1 1042,-0.2 -1,-0.3 0.865 110.4 45.8 -59.3 -40.3 -27.5 25.6 31.4 88 88 A E H > S+ 0 0 18 -3,-0.5 4,-2.9 2,-0.2 5,-0.3 0.953 110.9 52.5 -67.0 -48.1 -27.7 22.0 32.7 89 89 A A H X S+ 0 0 0 -4,-3.1 4,-2.8 2,-0.2 -2,-0.2 0.909 111.6 46.2 -52.4 -46.4 -25.7 22.9 35.8 90 90 A I H X S+ 0 0 29 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.937 112.9 49.7 -64.9 -46.5 -28.1 25.8 36.6 91 91 A E H X S+ 0 0 79 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.846 114.0 44.7 -58.1 -39.2 -31.1 23.6 36.0 92 92 A L H X S+ 0 0 1 -4,-2.9 4,-2.7 -11,-0.2 5,-0.2 0.904 112.7 52.5 -73.8 -41.5 -29.7 20.9 38.3 93 93 A G H X S+ 0 0 0 -4,-2.8 4,-2.8 -5,-0.3 5,-0.2 0.944 111.2 45.4 -52.9 -54.8 -28.8 23.5 40.9 94 94 A K H X S+ 0 0 110 -4,-2.8 4,-2.9 2,-0.2 5,-0.2 0.943 114.3 49.8 -53.3 -51.3 -32.3 25.0 40.9 95 95 A Y H X S+ 0 0 66 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.883 114.2 43.6 -59.6 -41.3 -33.9 21.5 41.1 96 96 A A H X>S+ 0 0 0 -4,-2.7 5,-2.3 2,-0.2 4,-0.9 0.893 113.2 51.0 -72.4 -42.7 -31.6 20.4 44.0 97 97 A T H ><5S+ 0 0 43 -4,-2.8 3,-1.3 -5,-0.2 -2,-0.2 0.943 108.8 52.4 -54.2 -49.7 -32.1 23.7 45.9 98 98 A E H 3<5S+ 0 0 93 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.824 106.7 53.8 -60.5 -33.8 -35.9 23.3 45.5 99 99 A L H 3<5S- 0 0 48 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.675 123.8-108.1 -70.5 -20.4 -35.6 19.8 47.0 100 100 A G T <<5 + 0 0 36 -3,-1.3 -3,-0.2 -4,-0.9 -23,-0.2 0.645 53.3 170.3 102.6 16.8 -33.8 21.3 49.9 101 101 A Y < - 0 0 6 -5,-2.3 -1,-0.2 1,-0.1 -23,-0.2 -0.363 36.0-132.1 -60.2 136.9 -30.2 20.2 49.5 102 102 A D S S- 0 0 30 -25,-1.4 31,-0.3 1,-0.1 2,-0.3 0.711 78.8 -1.6 -68.2 -23.8 -28.0 22.1 52.0 103 103 A A E -d 78 0A 0 -26,-1.0 -24,-2.7 29,-0.1 2,-0.3 -0.975 63.9-130.9-163.8 149.9 -25.4 23.2 49.5 104 104 A L E -de 79 134A 0 29,-2.8 31,-1.9 -2,-0.3 2,-0.3 -0.732 19.9-167.6 -99.0 156.7 -24.4 22.8 45.8 105 105 A S E -de 80 135A 0 -26,-2.5 -24,-3.3 -2,-0.3 -23,-0.8 -0.982 0.8-163.8-139.0 159.1 -21.0 21.9 44.6 106 106 A A - 0 0 0 29,-1.7 31,-0.4 -2,-0.3 -26,-0.1 -0.966 19.4-124.1-148.2 122.4 -19.6 22.0 41.1 107 107 A V - 0 0 5 -2,-0.4 -24,-0.2 1,-0.1 3,-0.1 -0.295 45.8 -91.3 -52.3 143.9 -16.5 20.4 39.5 108 108 A T - 0 0 57 1,-0.1 -1,-0.1 -26,-0.1 11,-0.0 -0.404 54.6 -97.0 -47.2 125.1 -14.0 22.7 37.8 109 109 A P - 0 0 8 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.340 61.8-176.7 -47.8 135.4 -15.0 23.0 34.2 110 110 A F + 0 0 37 -3,-0.1 2,-2.3 3,-0.1 -27,-0.0 -0.620 42.2 48.3-130.3-173.5 -12.8 20.5 32.4 111 111 A Y S S+ 0 0 89 -2,-0.2 865,-0.0 2,-0.0 -1,-0.0 -0.412 102.8 65.6 76.6 -63.2 -11.8 19.0 29.0 112 112 A Y S S- 0 0 16 -2,-2.3 2,-1.6 1,-0.1 801,-0.0 -0.506 97.9-108.0 -82.0 156.2 -11.3 22.4 27.4 113 113 A P - 0 0 123 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 -0.388 47.2-175.9 -84.8 65.5 -8.6 24.8 28.6 114 114 A F - 0 0 20 -2,-1.6 1017,-0.1 -5,-0.1 2,-0.1 -0.294 23.4-121.0 -56.8 139.3 -10.9 27.3 30.3 115 115 A T > - 0 0 64 1,-0.1 4,-2.4 4,-0.0 5,-0.1 -0.296 27.0-105.4 -71.2 166.2 -9.2 30.4 31.7 116 116 A F H > S+ 0 0 21 2,-0.2 4,-3.3 1,-0.2 5,-0.2 0.914 122.0 53.5 -60.6 -43.2 -9.5 31.2 35.4 117 117 A E H > S+ 0 0 87 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.858 107.9 51.0 -63.1 -34.5 -12.0 34.0 34.7 118 118 A E H > S+ 0 0 23 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.927 112.4 47.0 -63.6 -44.2 -14.1 31.6 32.8 119 119 A I H X S+ 0 0 29 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.936 112.1 49.7 -62.9 -46.3 -13.9 29.2 35.8 120 120 A R H X S+ 0 0 43 -4,-3.3 4,-2.3 1,-0.2 -2,-0.2 0.922 112.0 46.9 -58.0 -48.7 -14.7 31.9 38.3 121 121 A D H X S+ 0 0 31 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A K H < S+ 0 0 80 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.960 115.6 46.1 -59.4 -57.2 -4.3 29.1 57.0 172 180 A A H < S+ 0 0 54 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.764 122.3 35.4 -62.4 -27.6 -5.5 31.7 54.5 173 181 A F >< + 0 0 22 -4,-2.0 3,-2.0 1,-0.1 -1,-0.3 -0.485 58.8 155.5-131.7 62.7 -9.2 30.8 54.9 174 182 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.754 78.0 58.4 -61.9 -21.7 -10.1 29.8 58.5 175 183 A D T 3 S+ 0 0 113 -3,-0.1 2,-0.3 2,-0.1 -5,-0.1 0.474 91.8 85.2 -87.5 -2.7 -13.7 30.8 57.9 176 184 A K S < S- 0 0 13 -3,-2.0 2,-0.4 -6,-0.2 -21,-0.2 -0.724 81.3-112.8-106.2 152.8 -14.3 28.4 54.9 177 185 A L E -g 155 0A 15 -23,-2.7 -21,-2.2 -2,-0.3 2,-0.5 -0.662 28.4-167.2 -80.7 124.1 -15.3 24.7 55.0 178 186 A I E -g 156 0A 1 -2,-0.4 17,-2.6 -23,-0.2 18,-0.8 -0.955 6.0-178.1-114.4 111.4 -12.6 22.4 53.7 179 187 A L E -gh 157 196A 0 -23,-2.6 -21,-2.7 -2,-0.5 18,-0.3 -0.942 19.7-140.3-111.1 114.9 -13.8 18.8 53.0 180 188 A S E -gh 158 197A 0 16,-1.9 18,-2.5 -2,-0.6 -21,-0.2 -0.407 11.7-163.2 -79.0 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59.7 191 199 A I H 3<5S+ 0 0 7 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.614 105.4 63.4 -74.3 -13.1 -4.4 16.9 61.3 192 200 A S T 3<5S- 0 0 0 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.334 123.2-105.4 -89.8 1.1 -4.2 19.5 58.6 193 201 A G T < 5 + 0 0 27 -3,-1.6 -3,-0.2 1,-0.2 -15,-0.2 0.647 56.7 167.0 91.4 20.6 -7.5 20.9 59.9 194 202 A V < - 0 0 8 -5,-1.8 -1,-0.2 1,-0.1 -15,-0.2 -0.278 38.0-134.4 -64.8 154.2 -10.1 19.8 57.4 195 203 A D S S- 0 0 31 -17,-2.6 -188,-0.7 1,-0.2 2,-0.3 0.457 72.4 -49.4 -89.6 -4.3 -13.7 20.3 58.5 196 204 A G E -ah 7 179A 0 -18,-0.8 -16,-1.9 -190,-0.2 2,-0.3 -0.958 61.3-108.6 162.8-162.3 -14.7 16.8 57.3 197 205 A A E -ah 8 180A 0 -190,-1.4 -188,-2.4 -18,-0.3 2,-0.4 -0.984 3.8-142.8-158.3 159.4 -14.4 14.6 54.2 198 206 A I E +a 9 0A 2 -18,-2.5 2,-0.3 -2,-0.3 -188,-0.2 -0.998 32.5 165.4-126.5 125.5 -16.3 13.1 51.3 199 207 A G E -a 10 0A 2 -190,-2.0 -188,-2.9 -2,-0.4 4,-0.2 -1.000 42.9-145.2-148.0 148.1 -15.4 9.6 50.2 200 208 A S S > S+ 0 0 13 -2,-0.3 3,-1.2 -190,-0.2 4,-0.1 0.847 104.7 56.2 -75.4 -35.5 -16.7 6.7 48.1 201 209 A T T >> S+ 0 0 2 1,-0.2 4,-1.8 2,-0.2 3,-1.7 0.640 86.9 77.8 -73.9 -13.5 -15.2 4.1 50.5 202 210 A Y H 3> S+ 0 0 4 1,-0.3 4,-1.0 2,-0.2 -1,-0.2 0.715 79.8 73.9 -68.4 -13.8 -17.1 5.5 53.5 203 211 A N H <4 S+ 0 0 0 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.775 116.7 16.4 -62.9 -27.7 -20.0 3.6 52.0 204 212 A V H <4 S+ 0 0 2 -3,-1.7 -2,-0.2 -4,-0.1 -1,-0.2 0.476 138.0 37.2-121.7 -9.2 -18.4 0.4 53.3 205 213 A N H X + 0 0 4 -4,-1.8 4,-1.9 1,-0.1 -3,-0.2 0.001 69.9 126.7-137.6 27.5 -15.9 1.8 55.8 206 214 A G H X S+ 0 0 0 -4,-1.0 4,-2.3 1,-0.2 5,-0.1 0.807 71.2 57.0 -59.7 -36.7 -17.6 4.7 57.4 207 215 A R H > S+ 0 0 105 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.945 109.6 43.0 -62.5 -51.8 -17.1 3.5 61.0 208 216 A R H > S+ 0 0 54 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.884 111.7 57.3 -60.4 -38.7 -13.3 3.3 60.8 209 217 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.934 105.3 50.1 -58.3 -46.7 -13.4 6.6 58.9 210 218 A R H X S+ 0 0 51 -4,-2.3 4,-3.2 1,-0.2 5,-0.2 0.906 110.6 49.6 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0.363 123.3-104.4 -85.2 4.1 11.0 22.2 8.8 482 201 B G T < 5 + 0 0 25 -3,-2.0 -3,-0.2 1,-0.2 -15,-0.2 0.638 57.1 167.0 87.3 17.1 14.3 23.7 7.6 483 202 B V < - 0 0 0 -5,-1.9 -1,-0.2 1,-0.1 -15,-0.2 -0.316 37.1-138.1 -60.2 148.5 17.0 22.4 10.0 484 203 B D S S- 0 0 18 -17,-2.2 -189,-1.8 1,-0.2 2,-0.3 0.464 72.9 -48.8 -87.2 -2.1 20.6 23.0 8.8 485 204 B G E -kr 295 468C 0 -18,-1.0 -16,-2.2 -191,-0.2 2,-0.3 -0.986 58.9 -99.6 161.7-164.1 21.4 19.4 9.9 486 205 B A E -kr 296 469C 0 -191,-1.6 -189,-2.7 -18,-0.3 2,-0.4 -0.989 5.5-149.1-155.6 150.6 21.3 16.8 12.7 487 206 B I E +k 297 0C 3 -18,-2.4 2,-0.3 -2,-0.3 -189,-0.2 -0.988 32.5 166.6-121.8 125.4 23.2 15.2 15.5 488 207 B G E -k 298 0C 2 -191,-2.1 -189,-2.1 -2,-0.4 3,-0.3 -0.990 43.6-150.2-149.0 142.4 22.4 11.6 16.3 489 208 B S S > S+ 0 0 12 -2,-0.3 3,-1.3 -191,-0.2 4,-0.2 0.839 103.1 57.6 -71.5 -34.0 23.7 8.6 18.2 490 209 B T T >> S+ 0 0 2 1,-0.3 3,-1.5 2,-0.2 4,-1.4 0.662 86.3 76.8 -76.0 -11.6 22.1 6.2 15.7 491 210 B Y H 3> S+ 0 0 5 -3,-0.3 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112.9 41.9 -62.7 -46.5 8.0 9.6 -0.4 512 231 B E H > S+ 0 0 41 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.932 115.3 51.6 -69.5 -43.1 11.4 8.0 -0.9 513 232 B A H X S+ 0 0 0 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.928 111.1 48.2 -57.7 -43.8 12.8 10.0 2.1 514 233 B Y H X S+ 0 0 16 -4,-3.1 4,-2.1 1,-0.2 -1,-0.2 0.856 104.8 58.9 -65.8 -35.0 9.9 8.9 4.2 515 234 B Q H X S+ 0 0 112 -4,-1.8 4,-1.6 1,-0.3 -1,-0.2 0.891 105.9 49.3 -64.7 -37.8 10.4 5.3 3.3 516 235 B L H X S+ 0 0 30 -4,-1.7 4,-2.8 2,-0.2 -1,-0.3 0.768 105.7 56.8 -69.6 -26.6 13.9 5.5 4.6 517 236 B Q H X S+ 0 0 0 -4,-1.2 4,-3.0 2,-0.2 -2,-0.2 0.904 103.9 53.4 -71.3 -36.8 12.6 7.0 7.8 518 237 B H H X S+ 0 0 13 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.925 112.3 45.3 -56.6 -45.4 10.4 3.9 8.2 519 238 B D H X S+ 0 0 41 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.944 113.8 48.2 -61.2 -50.4 13.6 1.9 7.8 520 239 B S H X S+ 0 0 4 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.841 110.1 53.2 -64.5 -34.3 15.5 4.1 10.3 521 240 B N H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 5,-0.3 0.811 102.7 55.3 -74.9 -31.7 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14.7 543 262 B R T <<5S- 0 0 69 -3,-0.8 -1,-0.3 -4,-0.8 -2,-0.2 0.217 129.2 -97.0 -88.8 10.6 31.8 -4.8 12.2 544 263 B G T < 5S+ 0 0 63 -3,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.633 78.8 139.7 82.0 15.8 35.1 -5.7 14.0 545 264 B I < - 0 0 20 -5,-1.7 2,-1.8 -8,-0.1 -1,-0.3 -0.741 62.2-119.1 -91.3 140.9 35.3 -2.5 16.1 546 265 B D + 0 0 81 -2,-0.3 -228,-0.1 1,-0.2 -229,-0.1 -0.534 45.5 167.0 -79.0 81.7 36.5 -2.9 19.7 547 266 B A - 0 0 3 -2,-1.8 -243,-0.3 1,-0.2 -1,-0.2 0.570 15.1-175.3 -85.3 -10.8 33.3 -1.5 21.2 548 267 B G - 0 0 26 -245,-0.2 -1,-0.2 -3,-0.1 -243,-0.2 -0.190 33.8 -47.4 63.3-138.6 33.9 -2.5 24.8 549 268 B L B -T 304 0D 68 -245,-2.3 -245,-1.9 7,-0.1 2,-0.1 -0.832 49.6-100.4-128.9 159.6 31.2 -1.9 27.5 550 269 B P - 0 0 12 0, 0.0 2,-0.4 0, 0.0 -242,-0.2 -0.472 49.4-103.7 -67.3 157.5 28.9 0.9 28.7 551 270 B K > - 0 0 2 -2,-0.1 3,-1.7 -249,-0.1 -245,-0.1 -0.744 58.2 -78.5 -82.8 131.3 30.2 2.7 31.8 552 271 B R T 3 S+ 0 0 90 -2,-0.4 114,-0.6 1,-0.3 115,-0.2 -0.383 117.1 48.4 -61.3 147.9 28.3 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155.9 -78.8 63.9 7.0 21.4 -3.5 1087 229 D I H > + 0 0 13 -2,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.847 59.4 51.3 -69.2 -40.7 8.2 21.2 0.1 1088 230 D Q H > S+ 0 0 163 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.865 112.5 46.5 -66.5 -37.2 9.6 24.7 0.5 1089 231 D E H > S+ 0 0 45 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.917 112.0 51.2 -73.2 -38.8 6.5 26.4 -0.8 1090 232 D A H X S+ 0 0 0 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.940 111.8 48.8 -54.6 -48.6 4.3 24.1 1.5 1091 233 D Y H X S+ 0 0 18 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.836 106.1 55.6 -66.9 -33.9 6.5 25.1 4.4 1092 234 D Q H X S+ 0 0 91 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.895 107.3 49.7 -61.8 -42.8 6.2 28.8 3.6 1093 235 D L H X S+ 0 0 28 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.807 107.1 55.8 -68.2 -26.1 2.4 28.6 3.7 1094 236 D Q H X S+ 0 0 0 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.911 104.6 52.4 -69.1 -40.1 2.8 26.8 7.1 1095 237 D H H X S+ 0 0 19 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.940 113.4 44.5 -56.5 -48.3 4.8 29.8 8.4 1096 238 D D H X S+ 0 0 33 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.919 114.3 48.6 -63.4 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107.1 56.7 -62.9 -35.9 -16.2 34.9 10.1 1118 260 D R H ><5S+ 0 0 118 -4,-1.9 3,-2.4 1,-0.3 -1,-0.2 0.884 97.4 61.8 -64.5 -40.2 -18.3 37.8 11.4 1119 261 D H H 3<5S+ 0 0 111 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.832 98.9 58.7 -51.7 -31.9 -16.0 40.1 9.5 1120 262 D R T <<5S- 0 0 63 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.339 129.1 -96.7 -83.2 8.4 -17.2 38.3 6.4 1121 263 D G T < 5S+ 0 0 62 -3,-2.4 2,-0.2 1,-0.3 -3,-0.2 0.520 80.2 140.6 89.9 6.7 -20.8 39.2 7.1 1122 264 D I < - 0 0 17 -5,-1.7 2,-2.1 -8,-0.1 -1,-0.3 -0.607 62.1-120.2 -85.9 143.1 -21.6 35.9 8.8 1123 265 D D + 0 0 83 -2,-0.2 -228,-0.1 1,-0.2 -229,-0.1 -0.534 45.9 165.1 -80.9 75.0 -23.9 35.8 11.9 1124 266 D A - 0 0 0 -2,-2.1 -243,-0.4 1,-0.2 -1,-0.2 0.490 16.7-178.0 -83.2 -3.1 -21.2 34.3 14.1 1125 267 D G - 0 0 24 -245,-0.2 -1,-0.2 -3,-0.1 -243,-0.2 -0.045 33.0 -46.9 56.0-139.9 -22.9 35.1 17.3 1126 268 D L B -N 881 0H 63 -245,-2.5 -245,-2.2 7,-0.1 2,-0.1 -0.834 48.4-102.0-129.2 160.2 -21.2 34.2 20.6 1127 269 D P - 0 0 13 0, 0.0 2,-0.4 0, 0.0 -242,-0.2 -0.491 47.9-102.3 -71.3 157.4 -19.4 31.3 22.3 1128 270 D K > - 0 0 2 -2,-0.1 3,-2.1 -249,-0.1 -245,-0.1 -0.710 57.4 -80.5 -81.0 127.5 -21.5 29.3 24.8 1129 271 D R T 3 S+ 0 0 94 -2,-0.4 -1043,-0.6 1,-0.4 -1042,-0.2 -0.394 116.9 50.2 -58.9 146.8 -20.7 30.1 28.4 1130 272 D P T 3 S+ 0 0 4 0, 0.0 -1,-0.4 0, 0.0 2,-0.2 -0.981 104.2 80.6 -82.8 7.7 -18.6 29.4 30.3 1131 273 D F S < S- 0 0 18 -3,-2.1 -1017,-0.0 -1017,-0.1 -5,-0.0 -0.576 81.8-135.8 -63.2 137.8 -16.5 30.5 27.3 1132 274 D K - 0 0 68 -2,-0.2 3,-0.1 1,-0.1 -4,-0.1 -0.598 21.1 -99.2 -90.9 156.6 -16.3 34.2 27.3 1133 275 D P - 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -21,-0.1 -0.195 56.6 -66.8 -69.4 164.9 -16.8 36.4 24.2 1134 276 D F - 0 0 19 -23,-0.2 2,-0.7 1,-0.1 -26,-0.1 -0.272 53.6-123.5 -46.6 131.9 -14.0 37.9 22.1 1135 277 D N > - 0 0 91 -28,-0.4 3,-2.6 1,-0.1 4,-0.1 -0.775 11.4-145.3 -85.0 116.8 -12.2 40.5 24.2 1136 278 D E G > S+ 0 0 110 -2,-0.7 3,-1.7 1,-0.3 4,-0.3 0.608 92.5 79.1 -60.3 -15.7 -12.3 43.8 22.3 1137 279 D A G 3 S+ 0 0 87 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.729 94.5 52.4 -63.2 -16.3 -8.8 44.7 23.7 1138 280 D H G <> S+ 0 0 57 -3,-2.6 4,-2.3 1,-0.1 -1,-0.3 0.450 80.9 100.7 -90.4 -4.4 -7.7 42.3 20.9 1139 281 D R H <> S+ 0 0 53 -3,-1.7 4,-3.0 1,-0.2 5,-0.2 0.879 80.5 46.2 -57.0 -49.6 -9.6 44.1 18.1 1140 282 D Q H > S+ 0 0 138 -4,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.906 113.5 48.9 -59.3 -44.7 -6.7 46.1 16.5 1141 283 D T H > S+ 0 0 68 -4,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.901 114.2 47.0 -64.8 -40.2 -4.4 43.1 16.5 1142 284 D L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.912 109.2 54.1 -66.7 -41.6 -7.1 41.0 15.0 1143 285 D D H X S+ 0 0 83 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.925 108.8 49.5 -52.9 -47.9 -7.8 43.8 12.4 1144 286 D Q H X S+ 0 0 107 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.821 109.8 50.7 -64.8 -31.6 -4.2 43.7 11.4 1145 287 D L H X S+ 0 0 11 -4,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.925 110.4 48.4 -70.7 -47.4 -4.1 39.9 11.0 1146 288 D I H X>S+ 0 0 11 -4,-2.4 5,-1.5 2,-0.2 4,-1.0 0.896 116.2 44.6 -59.9 -44.9 -7.2 40.0 8.8 1147 289 D A H <5S+ 0 0 78 -4,-2.4 3,-0.5 -5,-0.2 -2,-0.2 0.951 113.2 50.7 -63.2 -52.2 -5.6 42.8 6.7 1148 290 D K H <5S+ 0 0 138 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.903 125.1 25.5 -53.9 -43.7 -2.2 41.1 6.5 1149 291 D Y H <5S- 0 0 22 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.373 103.0-118.4-111.0 8.0 -3.5 37.7 5.4 1150 292 D D T <5 0 0 128 -4,-1.0 -3,-0.2 -3,-0.5 -4,-0.1 0.931 360.0 360.0 57.6 52.2 -6.8 38.7 3.6 1151 293 D L < 0 0 15 -5,-1.5 -31,-0.1 -6,-0.2 -4,-0.1 0.434 360.0 360.0 -84.9 360.0 -8.9 36.7 6.0