==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 21-JUL-09 2WO5 . COMPND 2 MOLECULE: N-ACETYLNEURAMINATE LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR I.CAMPEOTTO,A.H.BOLT,T.A.HARMAN,C.H.TRINH,C.A.DENNIS,S.E.V.P . 1181 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41478.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 898 76.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 152 12.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 81 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 129 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 474 40.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 27 2.3 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 5 0 1 5 3 0 4 4 3 8 4 5 1 2 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 3 11 13 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 . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 59 0, 0.0 3,-0.3 0, 0.0 186,-0.1 0.000 360.0 360.0 360.0 -46.6 -21.2 0.5 34.3 2 0 A H > + 0 0 130 1,-0.2 3,-1.8 2,-0.1 4,-0.2 0.788 360.0 68.0 -79.9 -31.4 -21.2 4.2 33.4 3 1 A H T 3 S+ 0 0 170 1,-0.3 3,-0.4 2,-0.1 -1,-0.2 0.661 94.5 60.3 -59.3 -19.4 -20.2 5.1 37.0 4 2 A A T 3 + 0 0 2 -3,-0.3 3,-0.3 1,-0.2 -1,-0.3 0.200 67.8 105.8 -97.1 11.2 -16.8 3.4 36.2 5 3 A T S X S+ 0 0 56 -3,-1.8 3,-1.4 1,-0.2 -1,-0.2 0.875 77.2 57.4 -60.2 -37.8 -15.8 5.7 33.3 6 4 A N T 3 S+ 0 0 85 -3,-0.4 -1,-0.2 1,-0.3 -2,-0.1 0.879 86.2 74.8 -61.8 -40.6 -13.3 7.4 35.6 7 5 A L T 3 S+ 0 0 1 -3,-0.3 -1,-0.3 -4,-0.1 -2,-0.2 0.548 73.3 117.7 -53.8 -3.2 -11.4 4.2 36.3 8 6 A R < + 0 0 114 -3,-1.4 2,-0.2 -4,-0.2 198,-0.2 -0.401 46.1 77.4 -62.6 137.7 -10.1 4.6 32.8 9 7 A G S S- 0 0 7 196,-0.2 198,-1.3 -2,-0.1 2,-0.7 -0.796 83.0 -60.6 149.8 173.4 -6.2 5.0 32.6 10 8 A V E -a 207 0A 2 -2,-0.2 32,-1.4 196,-0.2 33,-0.9 -0.829 55.2-176.6 -89.5 114.1 -2.7 3.7 32.7 11 9 A M E -ab 208 43A 0 196,-2.3 198,-1.6 -2,-0.7 33,-0.2 -0.956 19.6-130.7-120.2 131.9 -2.3 2.2 36.2 12 10 A A E -ab 209 44A 0 31,-2.5 33,-3.1 -2,-0.4 2,-1.0 -0.565 12.2-132.1 -81.6 144.4 0.9 0.7 37.6 13 11 A A E - b 0 45A 1 196,-2.8 200,-0.2 -2,-0.2 33,-0.1 -0.786 36.1-133.4 -95.9 94.0 1.0 -2.8 39.3 14 12 A L - 0 0 2 -2,-1.0 33,-0.3 31,-0.9 34,-0.2 -0.149 11.2-138.9 -61.0 130.7 2.9 -1.9 42.4 15 13 A L - 0 0 1 195,-0.1 36,-0.2 36,-0.1 -1,-0.1 -0.421 13.6-129.0 -77.2 163.1 5.7 -4.1 43.5 16 14 A T - 0 0 4 34,-0.4 2,-0.2 -2,-0.1 10,-0.1 -0.974 20.1-140.9-116.6 113.2 6.3 -5.0 47.2 17 15 A P - 0 0 1 0, 0.0 8,-2.6 0, 0.0 2,-0.3 -0.570 18.1-166.6 -77.1 141.8 9.8 -4.3 48.6 18 16 A F B -I 24 0B 0 251,-0.6 253,-0.3 253,-0.5 251,-0.3 -0.918 11.6-127.5-131.4 149.5 11.4 -6.8 51.1 19 17 A D > - 0 0 43 4,-2.9 3,-3.6 -2,-0.3 6,-0.1 -0.275 43.2 -81.7 -93.6 174.3 14.4 -6.7 53.4 20 18 A Q T 3 S+ 0 0 133 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.667 132.7 48.7 -44.6 -24.7 17.4 -9.0 53.9 21 19 A Q T 3 S- 0 0 150 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.420 123.4-103.6 -96.7 0.8 15.2 -11.2 56.1 22 20 A Q S < S+ 0 0 44 -3,-3.6 -2,-0.2 1,-0.3 3,-0.1 0.411 79.2 138.4 85.6 6.5 12.3 -11.3 53.5 23 21 A A - 0 0 39 1,-0.1 -4,-2.9 -5,-0.1 2,-0.5 -0.304 68.6 -78.4 -82.0 164.8 10.3 -8.8 55.6 24 22 A L B -I 18 0B 26 -6,-0.2 2,-1.7 1,-0.1 -6,-0.3 -0.484 36.8-144.0 -63.4 111.6 8.3 -5.8 54.3 25 23 A D > - 0 0 21 -8,-2.6 4,-2.1 -2,-0.5 5,-0.1 -0.695 22.9-176.6 -74.7 91.4 10.8 -3.1 53.4 26 24 A K H > S+ 0 0 98 -2,-1.7 4,-1.4 1,-0.2 -1,-0.2 0.730 76.3 49.8 -62.3 -29.0 8.4 -0.4 54.6 27 25 A A H > S+ 0 0 47 2,-0.2 4,-1.8 1,-0.1 -1,-0.2 0.919 109.3 47.8 -80.6 -49.3 10.8 2.4 53.5 28 26 A S H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.876 110.4 54.6 -60.8 -39.3 11.5 1.1 50.0 29 27 A L H X S+ 0 0 7 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.955 105.7 52.2 -53.9 -54.6 7.8 0.6 49.5 30 28 A R H X S+ 0 0 89 -4,-1.4 4,-0.8 1,-0.2 -2,-0.2 0.864 110.5 48.3 -51.1 -44.1 7.1 4.3 50.4 31 29 A R H >X S+ 0 0 100 -4,-1.8 3,-2.5 1,-0.2 4,-2.4 0.988 107.1 54.4 -60.1 -58.9 9.7 5.5 47.9 32 30 A L H 3X S+ 0 0 0 -4,-2.3 4,-2.1 234,-0.5 -1,-0.2 0.753 101.6 59.7 -47.5 -34.2 8.4 3.3 45.0 33 31 A V H 3X S+ 0 0 0 -4,-1.6 4,-1.1 2,-0.2 -1,-0.3 0.812 112.2 40.0 -67.1 -31.5 4.9 4.8 45.5 34 32 A Q H S+ 0 0 0 -4,-2.1 5,-1.2 -5,-0.2 3,-0.4 0.870 109.7 49.9 -61.4 -46.5 5.5 6.0 40.4 37 35 A I H ><5S+ 0 0 37 -4,-1.1 3,-1.5 -3,-0.4 -2,-0.2 0.885 106.8 53.9 -71.9 -34.8 3.5 9.2 41.0 38 36 A Q H 3<5S+ 0 0 115 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.689 96.9 67.4 -73.2 -18.1 6.2 11.6 39.7 39 37 A Q T 3<5S- 0 0 19 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.2 0.608 116.9-115.6 -66.3 -16.8 6.2 9.6 36.4 40 38 A G T < 5 + 0 0 51 -3,-1.5 -3,-0.2 -4,-0.3 -2,-0.1 0.659 52.8 170.7 87.3 19.1 2.7 10.9 35.9 41 39 A I < - 0 0 10 -5,-1.2 -1,-0.2 1,-0.1 -30,-0.1 -0.325 37.1-132.8 -64.8 141.5 0.9 7.5 36.2 42 40 A D S S- 0 0 57 -32,-1.4 35,-1.8 1,-0.1 2,-0.3 0.783 72.1 -31.4 -66.2 -26.4 -2.9 7.7 36.3 43 41 A G E -bc 11 77A 0 -33,-0.9 -31,-2.5 33,-0.2 2,-0.4 -0.992 55.6-102.8 180.0 168.9 -3.2 5.2 39.3 44 42 A L E -bc 12 78A 0 33,-3.1 35,-2.5 -2,-0.3 2,-0.7 -0.978 12.1-154.0-124.6 135.0 -2.0 2.2 41.2 45 43 A Y E -bc 13 79A 1 -33,-3.1 -31,-0.9 -2,-0.4 3,-0.5 -0.944 31.4-154.3-105.1 107.0 -3.4 -1.3 41.3 46 44 A V E + c 0 80A 0 33,-2.8 35,-3.3 -2,-0.7 -31,-0.1 -0.707 58.0 5.7-104.7 136.7 -2.3 -2.5 44.7 47 45 A G S S+ 0 0 8 -33,-0.3 -1,-0.2 -2,-0.3 33,-0.1 0.680 84.9 140.0 70.3 22.2 -1.6 -6.1 45.9 48 46 A G S >S- 0 0 1 -3,-0.5 5,-1.5 -34,-0.2 -1,-0.1 -0.076 75.4 -78.0 -73.1-173.4 -2.1 -7.8 42.5 49 47 A S T > 5S+ 0 0 5 1,-0.2 3,-2.0 2,-0.2 5,-0.1 0.902 136.6 52.8 -58.5 -42.6 0.1 -10.7 41.3 50 48 A T T 3 5S+ 0 0 12 1,-0.3 -34,-0.4 2,-0.1 -1,-0.2 0.922 103.4 60.3 -54.4 -43.5 2.9 -8.3 40.4 51 49 A G T 3 5S- 0 0 1 -36,-0.2 -1,-0.3 -6,-0.1 -2,-0.2 0.363 115.5-119.9 -68.7 2.8 2.5 -7.0 44.0 52 50 A E T X 5 + 0 0 0 -3,-2.0 3,-2.4 1,-0.1 -3,-0.2 0.624 56.6 157.9 71.7 13.5 3.4 -10.5 45.2 53 51 A A G > < + 0 0 1 -5,-1.5 3,-1.7 1,-0.3 8,-0.1 0.788 63.7 61.5 -31.9 -46.4 0.0 -10.9 47.0 54 52 A F G 3 S+ 0 0 23 1,-0.3 919,-0.4 -5,-0.1 -1,-0.3 0.368 101.8 47.9 -84.0 4.2 0.2 -14.7 47.0 55 53 A V G < S+ 0 0 1 -3,-2.4 -1,-0.3 917,-0.1 2,-0.2 0.034 107.5 71.5-121.5 23.1 3.3 -15.0 49.1 56 54 A Q S < S- 0 0 13 -3,-1.7 2,-0.1 -4,-0.1 917,-0.1 -0.753 80.1-108.6-126.3 173.1 2.0 -12.5 51.7 57 55 A S > - 0 0 40 -2,-0.2 4,-2.9 1,-0.1 5,-0.3 -0.472 29.7-107.0 -99.5 168.5 -0.7 -12.6 54.5 58 56 A L H > S+ 0 0 36 2,-0.2 4,-1.8 3,-0.2 -1,-0.1 0.926 126.3 45.0 -57.4 -41.5 -4.2 -10.9 54.8 59 57 A S H > S+ 0 0 68 2,-0.2 4,-2.0 1,-0.2 3,-0.2 0.990 113.2 46.4 -63.2 -63.1 -2.4 -8.7 57.4 60 58 A E H > S+ 0 0 45 1,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.884 113.4 50.5 -48.3 -48.8 0.8 -8.0 55.4 61 59 A R H X S+ 0 0 14 -4,-2.9 4,-2.8 1,-0.2 -1,-0.3 0.922 108.7 53.6 -52.9 -45.5 -1.3 -7.2 52.3 62 60 A E H X S+ 0 0 29 -4,-1.8 4,-2.4 -5,-0.3 -2,-0.2 0.847 103.5 55.2 -62.5 -35.5 -3.4 -4.9 54.5 63 61 A Q H X S+ 0 0 52 -4,-2.0 4,-4.3 2,-0.2 5,-0.2 0.956 110.3 46.2 -59.0 -51.0 -0.2 -3.0 55.7 64 62 A V H X S+ 0 0 4 -4,-1.9 4,-1.3 1,-0.2 5,-0.2 0.974 111.9 50.4 -54.2 -58.7 0.7 -2.3 52.0 65 63 A L H X S+ 0 0 6 -4,-2.8 4,-0.7 1,-0.2 3,-0.3 0.880 117.9 41.1 -45.0 -44.9 -2.8 -1.2 51.2 66 64 A E H >X S+ 0 0 88 -4,-2.4 4,-2.0 1,-0.2 3,-1.6 0.967 109.6 54.5 -71.1 -57.2 -2.7 1.1 54.3 67 65 A I H 3< S+ 0 0 5 -4,-4.3 4,-0.4 1,-0.3 -1,-0.2 0.610 112.3 49.3 -54.8 -11.8 0.9 2.3 53.8 68 66 A V H 3X S+ 0 0 0 -4,-1.3 4,-2.0 -3,-0.3 -1,-0.3 0.567 104.0 56.1-102.9 -17.6 -0.3 3.3 50.3 69 67 A A H S- 0 0 4 855,-0.4 4,-1.4 1,-0.1 -2,-0.3 -0.486 74.8-149.7 -67.2 130.5 -11.2 -17.9 49.7 87 85 A T H > S+ 0 0 6 1074,-1.2 4,-2.3 -2,-0.2 5,-0.2 0.875 98.4 53.8 -64.1 -42.8 -14.2 -15.7 49.1 88 86 A A H > S+ 0 0 58 1073,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.881 106.6 51.0 -65.0 -37.3 -14.2 -14.7 52.8 89 87 A E H > S+ 0 0 40 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.917 109.9 52.3 -63.6 -36.6 -10.5 -13.7 52.7 90 88 A S H X S+ 0 0 0 -4,-1.4 4,-2.6 1,-0.2 -2,-0.2 0.920 108.0 49.1 -66.2 -43.6 -11.5 -11.5 49.7 91 89 A Q H X S+ 0 0 48 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.756 104.2 60.2 -67.9 -30.9 -14.3 -9.8 51.5 92 90 A Q H X S+ 0 0 90 -4,-1.7 4,-2.0 -5,-0.2 -1,-0.2 0.928 112.1 39.2 -57.3 -45.2 -12.1 -9.0 54.4 93 91 A L H X S+ 0 0 0 -4,-1.5 4,-3.1 -11,-0.3 -2,-0.2 0.892 110.2 58.7 -76.9 -37.1 -9.8 -7.0 52.1 94 92 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.894 112.9 41.1 -53.0 -39.1 -12.7 -5.5 50.1 95 93 A A H X S+ 0 0 35 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.836 113.0 51.6 -82.5 -37.8 -13.9 -4.0 53.4 96 94 A S H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.858 111.4 51.4 -61.0 -35.0 -10.5 -3.1 54.5 97 95 A A H <>S+ 0 0 0 -4,-3.1 5,-1.2 2,-0.2 4,-0.4 0.906 107.8 49.1 -65.3 -48.4 -10.3 -1.4 51.1 98 96 A K H ><5S+ 0 0 87 -4,-2.1 3,-1.0 32,-0.2 -2,-0.2 0.919 113.3 50.8 -55.7 -41.8 -13.5 0.5 51.6 99 97 A R H 3<5S+ 0 0 158 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.961 103.7 54.6 -59.8 -57.0 -12.1 1.5 54.9 100 98 A Y T 3<5S- 0 0 53 -4,-2.4 -1,-0.2 1,-0.1 -2,-0.2 0.354 118.5-103.8 -71.9 5.6 -8.8 2.8 53.8 101 99 A G T < 5 + 0 0 25 -3,-1.0 -27,-0.2 -4,-0.4 -3,-0.2 0.273 60.4 166.7 99.7 -7.4 -10.4 5.2 51.3 102 100 A F < - 0 0 4 -5,-1.2 -1,-0.2 1,-0.1 -23,-0.1 0.119 37.1-139.3 -48.6 153.4 -9.7 3.1 48.1 103 101 A D S S- 0 0 57 -25,-1.9 2,-0.3 1,-0.2 -24,-0.2 0.659 77.2 -4.3 -88.9 -21.9 -11.4 4.0 44.8 104 102 A A E -d 79 0A 0 -26,-1.2 -24,-3.5 30,-0.2 -1,-0.2 -0.982 57.6-134.2-165.3 158.7 -12.0 0.4 43.7 105 103 A V E -de 80 136A 0 30,-2.9 32,-1.8 -2,-0.3 2,-0.3 -0.695 19.1-172.8-111.8 170.0 -11.5 -3.2 44.4 106 104 A S E -de 81 137A 0 -26,-1.4 -24,-2.2 30,-0.2 -23,-0.7 -0.974 5.0-162.0-158.4 147.4 -10.5 -6.1 42.1 107 105 A A E - e 0 138A 0 30,-1.3 32,-1.9 -2,-0.3 -59,-0.0 -0.941 18.8-129.0-146.3 127.5 -10.1 -9.8 42.3 108 106 A V E - e 0 139A 0 -2,-0.3 32,-0.2 30,-0.2 -24,-0.2 -0.384 48.8 -92.4 -58.5 139.0 -8.3 -12.5 40.3 109 107 A T - 0 0 2 30,-1.4 -1,-0.1 1,-0.1 38,-0.1 -0.440 56.8-105.1 -46.5 121.7 -10.5 -15.3 39.2 110 108 A P - 0 0 1 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.298 53.4-174.3 -64.3 156.2 -9.9 -17.7 42.1 111 109 A F + 0 0 8 3,-0.1 2,-2.6 -3,-0.1 35,-0.1 -0.436 45.7 60.9-139.8-167.3 -7.6 -20.5 41.1 112 110 A Y S S+ 0 0 12 33,-0.8 921,-0.1 919,-0.2 -1,-0.0 -0.430 101.9 66.2 67.2 -64.2 -5.9 -23.9 41.9 113 111 A Y S S- 0 0 7 -2,-2.6 2,-1.8 1,-0.1 918,-0.0 -0.630 94.8-115.7 -84.5 145.3 -9.3 -25.5 42.4 114 112 A P - 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0 0 3 -5,-1.5 -1,-0.4 1,-0.2 -15,-0.2 -0.034 26.3-179.2 -38.3 128.1 2.9 -47.3 42.7 1092 203 D D + 0 0 33 -17,-0.8 2,-0.3 -19,-0.1 -16,-0.2 0.258 68.5 29.5-108.8 2.1 3.1 -49.2 46.1 1093 204 D G E - j 01076H 0 -18,-1.8 -16,-2.5 -198,-0.1 2,-0.3 -0.854 65.0-145.7-149.2-178.0 0.8 -46.7 47.8 1094 205 D G E -cj 8971077H 0 -198,-1.8 -196,-2.9 -18,-0.3 2,-0.4 -0.977 7.0-167.6-159.2 142.9 -2.0 -44.2 47.4 1095 206 D I E +c 898 0H 0 -18,-2.5 2,-0.3 -2,-0.3 -196,-0.2 -0.975 34.9 149.6-131.8 120.6 -3.1 -40.9 48.8 1096 207 D G E -c 899 0H 3 -198,-1.6 -196,-2.5 -2,-0.4 3,-0.2 -0.998 53.1-128.3-158.3 160.8 -6.7 -40.0 47.9 1097 208 D S S > S+ 0 0 16 -2,-0.3 3,-0.9 1,-0.2 4,-0.2 0.736 103.4 58.7 -80.8 -30.2 -10.0 -38.2 48.7 1098 209 D T T >> S+ 0 0 3 1,-0.2 3,-1.8 2,-0.2 4,-0.7 0.710 86.4 77.6 -76.2 -18.3 -12.4 -41.1 48.1 1099 210 D Y H 3> S+ 0 0 0 1,-0.3 4,-1.3 -3,-0.2 -1,-0.2 0.660 78.6 73.3 -65.5 -17.6 -10.7 -43.2 50.7 1100 211 D N H <4 S+ 0 0 0 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.788 110.3 29.8 -64.1 -28.7 -12.5 -41.1 53.4 1101 212 D I H <4 S+ 0 0 0 -3,-1.8 -2,-0.2 -4,-0.2 -1,-0.2 0.413 142.2 10.4-109.7 0.5 -15.7 -43.0 52.3 1102 213 D M H >X + 0 0 0 -4,-0.7 4,-1.1 2,-0.0 3,-0.7 0.035 64.6 145.7-170.4 44.8 -14.2 -46.5 51.2 1103 214 D G H 3X S+ 0 0 1 -4,-1.3 4,-2.1 1,-0.2 5,-0.1 0.725 72.6 67.2 -59.4 -24.7 -10.6 -46.9 52.0 1104 215 D W H 3> S+ 0 0 68 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.904 96.5 54.1 -62.4 -44.5 -11.2 -50.7 52.6 1105 216 D R H <> S+ 0 0 5 -3,-0.7 4,-1.4 1,-0.2 3,-0.3 0.941 110.5 47.3 -52.5 -49.1 -11.9 -51.1 48.8 1106 217 D Y H X S+ 0 0 0 -4,-1.1 4,-1.7 1,-0.2 3,-0.3 0.901 109.3 51.8 -61.8 -43.0 -8.5 -49.5 48.0 1107 218 D Q H X S+ 0 0 43 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.777 107.5 55.4 -62.4 -29.9 -6.7 -51.6 50.6 1108 219 D G H X S+ 0 0 21 -4,-1.7 4,-3.4 -3,-0.3 5,-0.2 0.791 101.3 56.3 -73.6 -32.1 -8.3 -54.7 49.0 1109 220 D I H X S+ 0 0 0 -4,-1.4 4,-2.7 -3,-0.3 5,-0.3 0.950 106.2 50.0 -62.2 -48.5 -6.9 -53.7 45.6 1110 221 D V H X S+ 0 0 29 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.950 118.4 41.7 -52.1 -46.8 -3.3 -53.7 47.0 1111 222 D K H X S+ 0 0 128 -4,-1.6 4,-1.8 2,-0.2 5,-0.3 0.978 112.1 50.3 -65.2 -67.3 -4.2 -57.1 48.4 1112 223 D A H X>S+ 0 0 6 -4,-3.4 5,-2.8 1,-0.2 4,-0.5 0.831 115.0 47.8 -34.4 -45.9 -6.0 -58.6 45.4 1113 224 D L H ><5S+ 0 0 8 -4,-2.7 3,-1.1 -5,-0.2 -1,-0.2 0.939 106.8 53.9 -69.0 -47.6 -3.0 -57.5 43.3 1114 225 D K H 3<5S+ 0 0 176 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.729 110.4 45.7 -64.2 -30.4 -0.3 -58.8 45.5 1115 226 D E H 3<5S- 0 0 133 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.613 122.0-108.0 -80.3 -14.7 -1.7 -62.4 45.6 1116 227 D G T <<5S+ 0 0 16 -3,-1.1 2,-1.3 -4,-0.5 -3,-0.2 0.667 71.2 145.3 87.3 20.9 -2.2 -62.1 41.8 1117 228 D D >< + 0 0 61 -5,-2.8 4,-1.3 -6,-0.3 -1,-0.2 -0.738 11.8 163.7 -87.2 89.2 -6.0 -61.9 42.0 1118 229 D I H > + 0 0 19 -2,-1.3 4,-2.8 -597,-0.2 -1,-0.2 0.862 65.0 66.6 -68.3 -37.4 -6.6 -59.5 39.1 1119 230 D Q H > S+ 0 0 143 1,-0.2 4,-1.8 -3,-0.2 -1,-0.2 0.871 106.7 38.7 -61.7 -38.5 -10.3 -60.3 38.8 1120 231 D T H > S+ 0 0 61 2,-0.2 4,-3.4 1,-0.2 5,-0.3 0.939 110.8 57.9 -77.2 -43.4 -11.2 -58.7 42.2 1121 232 D A H X S+ 0 0 0 -4,-1.3 4,-2.7 1,-0.2 5,-0.2 0.940 110.7 48.4 -43.9 -49.5 -8.7 -55.7 41.8 1122 233 D Q H X S+ 0 0 46 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.916 111.4 45.8 -55.2 -53.2 -10.8 -55.1 38.7 1123 234 D K H X S+ 0 0 133 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.893 113.9 50.4 -62.4 -42.5 -14.2 -55.4 40.4 1124 235 D L H X S+ 0 0 34 -4,-3.4 4,-3.5 2,-0.2 5,-0.2 0.957 111.8 46.1 -58.5 -53.6 -13.0 -53.1 43.2 1125 236 D Q H X S+ 0 0 10 -4,-2.7 4,-1.8 -5,-0.3 -1,-0.2 0.799 111.4 53.4 -61.3 -31.6 -11.6 -50.4 40.9 1126 237 D T H X S+ 0 0 39 -4,-1.9 4,-1.0 -5,-0.2 -1,-0.2 0.872 112.7 42.8 -74.7 -36.2 -14.8 -50.5 38.8 1127 238 D E H >X S+ 0 0 37 -4,-2.0 4,-1.2 2,-0.2 3,-0.5 0.925 111.9 53.8 -74.0 -45.2 -16.9 -50.0 41.9 1128 239 D C H 3X S+ 0 0 0 -4,-3.5 4,-1.4 1,-0.2 3,-0.3 0.889 110.5 50.1 -48.1 -42.9 -14.5 -47.3 43.2 1129 240 D N H 3X S+ 0 0 0 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.738 98.7 63.3 -70.0 -30.1 -15.1 -45.7 39.8 1130 241 D K H X S+ 0 0 21 -4,-1.2 4,-1.8 1,-0.2 3,-0.6 0.965 112.3 49.7 -57.4 -55.1 -21.1 -39.7 41.1 1135 246 D L H 3X S+ 0 0 0 -4,-3.3 4,-1.0 1,-0.3 8,-0.3 0.708 107.2 55.3 -68.0 -18.6 -18.7 -37.4 43.0 1136 247 D I H 3< S+ 0 0 97 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.858 106.7 50.9 -76.2 -36.7 -17.7 -35.6 39.9 1137 248 D K H << S+ 0 0 108 -4,-1.4 -2,-0.2 -3,-0.6 -1,-0.1 0.903 121.5 32.3 -64.0 -42.9 -21.3 -34.7 39.0 1138 249 D T H < S- 0 0 2 -4,-1.8 -1,-0.2 1,-0.1 29,-0.2 0.708 127.0 -92.2 -84.2 -21.7 -22.0 -33.3 42.5 1139 250 D G X - 0 0 19 -4,-1.0 4,-1.7 -5,-0.3 -3,-0.1 0.088 35.3-115.3 98.3 136.9 -18.5 -32.0 43.1 1140 251 D V H > S+ 0 0 43 2,-0.2 4,-1.9 3,-0.2 5,-0.2 0.912 103.3 41.1 -83.7 -49.5 -16.1 -34.2 44.8 1141 252 D F H > S+ 0 0 31 2,-0.2 4,-2.5 3,-0.2 5,-0.2 0.981 123.8 39.3 -65.0 -52.3 -15.2 -32.7 48.2 1142 253 D R H > S+ 0 0 43 1,-0.3 4,-2.9 2,-0.2 -2,-0.2 0.963 113.7 55.8 -64.5 -48.0 -18.8 -31.6 49.0 1143 254 D G H X S+ 0 0 0 -4,-1.7 4,-2.4 -8,-0.3 -1,-0.3 0.874 112.0 43.6 -41.2 -47.3 -20.2 -34.8 47.5 1144 255 D L H X S+ 0 0 0 -4,-1.9 4,-3.0 2,-0.2 -1,-0.2 0.859 109.6 54.9 -75.0 -38.7 -18.0 -36.7 49.9 1145 256 D K H X S+ 0 0 1 -4,-2.5 4,-1.2 2,-0.2 9,-0.2 0.869 109.3 50.7 -58.5 -39.0 -18.8 -34.4 52.8 1146 257 D T H >X S+ 0 0 7 -4,-2.9 4,-2.0 11,-0.2 3,-1.4 0.992 110.3 45.8 -64.6 -58.9 -22.4 -35.2 52.1 1147 258 D V H 3X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.3 3,-0.3 0.918 112.8 53.1 -47.4 -47.2 -22.0 -39.0 52.0 1148 259 D L H 3<>S+ 0 0 0 -4,-3.0 5,-2.0 1,-0.2 6,-1.0 0.748 105.1 55.4 -58.0 -31.7 -19.9 -38.6 55.2 1149 260 D H H X<5S+ 0 0 70 -3,-1.4 3,-1.5 -4,-1.2 -1,-0.2 0.873 105.3 51.0 -65.4 -43.2 -22.8 -36.6 56.8 1150 261 D Y H 3<5S+ 0 0 52 -4,-2.0 -2,-0.2 -3,-0.3 -1,-0.2 0.889 102.5 60.1 -67.6 -36.7 -25.3 -39.5 56.1 1151 262 D M T 3<5S- 0 0 15 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.1 0.120 121.5-108.7 -74.2 18.0 -22.9 -41.9 57.8 1152 263 D D T < 5S+ 0 0 139 -3,-1.5 -3,-0.2 2,-0.2 -2,-0.1 0.657 92.8 105.9 66.0 22.4 -23.2 -39.8 61.0 1153 264 D V < + 0 0 5 -5,-2.0 2,-0.4 1,-0.2 -4,-0.2 0.918 70.0 41.7 -99.7 -51.3 -19.7 -38.4 60.7 1154 265 D V - 0 0 4 -6,-1.0 -1,-0.2 -9,-0.2 -2,-0.2 -0.830 59.1-159.1-107.6 136.7 -19.9 -34.8 59.6 1155 266 D S S S+ 0 0 58 -2,-0.4 -1,-0.2 1,-0.3 -249,-0.1 0.923 84.8 24.5 -77.9 -49.5 -22.5 -32.4 60.9 1156 267 D V - 0 0 31 -251,-0.3 2,-0.9 2,-0.1 -251,-0.5 -0.969 70.0-151.9-124.8 121.3 -22.5 -29.8 58.2 1157 268 D P B +l 905 0I 35 0, 0.0 2,-0.3 0, 0.0 -11,-0.2 -0.028 47.0 139.5 -91.9 41.0 -21.4 -31.0 54.7 1158 269 D L - 0 0 34 -2,-0.9 -253,-0.5 -253,-0.5 2,-0.3 -0.592 41.3-155.5 -92.0 141.6 -20.1 -27.6 53.6 1159 270 D C - 0 0 3 -2,-0.3 2,-0.2 5,-0.2 -220,-0.0 -0.799 38.9 -97.3 -91.9 151.8 -17.0 -26.7 51.6 1160 271 D R > - 0 0 22 -2,-0.3 3,-1.6 1,-0.1 4,-0.0 -0.510 62.6 -60.5 -73.1 137.0 -15.7 -23.1 52.0 1161 272 D K T 3 S+ 0 0 72 1,-0.4 -1074,-1.2 -2,-0.2 -1073,-0.4 -0.215 120.4 42.9 -49.8 143.3 -16.7 -20.5 49.5 1162 273 D P T 3 S+ 0 0 3 0, 0.0 -1,-0.4 0, 0.0 -1040,-0.1 -0.963 98.6 90.6 -87.3 5.5 -16.3 -20.2 46.6 1163 274 D F S < S- 0 0 23 -3,-1.6 -4,-0.1 -1048,-0.1 -1048,-0.0 -0.319 76.4-137.4 -48.7 132.4 -17.2 -23.9 46.6 1164 275 D G - 0 0 10 1,-0.1 -5,-0.2 -3,-0.1 -22,-0.1 -0.510 23.3 -90.0 -85.6 167.2 -21.0 -24.0 46.2 1165 276 D P - 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -7,-0.1 -0.324 51.6 -92.8 -65.6 158.2 -23.4 -26.3 48.1 1166 277 D V - 0 0 28 -9,-0.2 2,-0.3 1,-0.1 -27,-0.1 -0.284 50.5 -92.5 -67.1 160.0 -24.2 -29.7 46.6 1167 278 D D > - 0 0 91 -29,-0.2 3,-1.2 1,-0.1 4,-0.4 -0.601 19.8-137.5 -82.3 135.5 -27.3 -29.9 44.5 1168 279 D E G > S+ 0 0 158 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.892 103.6 63.1 -52.3 -40.9 -30.6 -30.9 46.1 1169 280 D K G 3 S+ 0 0 122 1,-0.3 4,-0.4 2,-0.1 -1,-0.3 0.797 100.6 53.0 -60.6 -27.5 -31.4 -33.1 43.1 1170 281 D Y G <> S+ 0 0 49 -3,-1.2 4,-2.2 1,-0.2 -1,-0.3 0.516 84.6 88.9 -83.8 -4.6 -28.3 -35.3 44.0 1171 282 D L H <> S+ 0 0 52 -3,-2.0 4,-4.3 -4,-0.4 5,-0.4 0.922 80.7 56.3 -62.8 -51.2 -29.3 -35.9 47.6 1172 283 D P H > S+ 0 0 89 0, 0.0 4,-3.3 0, 0.0 -1,-0.2 0.920 116.2 37.1 -39.1 -57.2 -31.3 -39.1 47.0 1173 284 D E H > S+ 0 0 68 -4,-0.4 4,-2.0 2,-0.2 -2,-0.2 0.787 117.3 50.2 -72.4 -34.2 -28.4 -40.8 45.3 1174 285 D L H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.948 115.4 44.0 -69.7 -50.0 -25.8 -39.3 47.7 1175 286 D K H X S+ 0 0 90 -4,-4.3 4,-1.8 1,-0.2 -2,-0.2 0.962 113.6 52.2 -48.0 -54.3 -28.0 -40.4 50.6 1176 287 D A H X S+ 0 0 50 -4,-3.3 4,-2.2 -5,-0.4 -2,-0.2 0.820 105.8 54.5 -58.8 -33.8 -28.4 -43.7 48.7 1177 288 D L H X S+ 0 0 7 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.931 105.0 52.8 -65.7 -47.2 -24.6 -44.1 48.3 1178 289 D A H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.956 109.9 47.7 -49.8 -57.0 -23.9 -43.7 52.1 1179 290 D Q H X S+ 0 0 107 -4,-1.8 4,-1.7 1,-0.2 5,-0.3 0.967 111.1 52.0 -54.9 -52.9 -26.5 -46.5 53.0 1180 291 D Q H X S+ 0 0 104 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.908 114.8 42.6 -42.2 -52.1 -24.9 -48.8 50.4 1181 292 D L H < S+ 0 0 2 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.787 104.9 60.3 -76.1 -32.9 -21.4 -48.2 51.8 1182 293 D M H < S+ 0 0 95 -4,-2.7 -1,-0.2 -3,-0.2 -2,-0.2 0.919 111.8 42.1 -59.3 -42.3 -22.2 -48.4 55.6 1183 294 D Q H < 0 0 182 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.962 360.0 360.0 -67.6 -53.5 -23.4 -52.0 55.0 1184 295 D E < 0 0 114 -4,-1.9 -3,-0.2 -5,-0.3 -2,-0.1 0.981 360.0 360.0 -67.0 360.0 -20.6 -52.9 52.7