==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 22-JUN-00 1F6P . COMPND 2 MOLECULE: N-ACETYL NEURAMINATE LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR J.A.R.G.BARBOSA,B.J.SMITH,R.DEGORI,M.C.LAWRENCE . 1172 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40425.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 884 75.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 156 13.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.0 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 . 86 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 477 40.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 2.6 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 2 2 0 7 1 0 7 6 7 3 1 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 . 6 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 M 0 0 208 0, 0.0 3,-0.1 0, 0.0 100,-0.0 0.000 360.0 360.0 360.0 -58.8 -18.2 65.9 57.7 2 2 A R - 0 0 81 1,-0.1 2,-0.2 2,-0.1 73,-0.0 0.133 360.0 -95.3 -34.9 139.5 -17.6 62.8 59.9 3 3 A D - 0 0 106 1,-0.1 -1,-0.1 72,-0.0 72,-0.1 -0.401 35.6-172.7 -63.5 132.2 -13.9 62.1 60.8 4 4 A L + 0 0 12 -2,-0.2 -1,-0.1 -3,-0.1 2,-0.1 0.306 46.8 108.2-111.9 8.0 -12.3 59.6 58.5 5 5 A K + 0 0 92 198,-0.1 2,-0.3 35,-0.1 198,-0.2 -0.337 56.4 40.0 -79.6 162.5 -9.0 59.1 60.3 6 6 A G E S-a 203 0A 9 196,-1.7 198,-2.6 -2,-0.1 2,-0.6 -0.764 98.6 -12.1 109.1-150.7 -8.0 56.0 62.2 7 7 A I E +a 204 0A 1 -2,-0.3 33,-3.3 196,-0.2 34,-1.5 -0.864 53.2 177.9-106.8 117.1 -8.5 52.3 61.6 8 8 A F E -ab 205 41A 0 196,-2.6 198,-2.0 -2,-0.6 34,-0.2 -0.992 22.0-138.6-115.2 130.8 -10.9 51.1 58.8 9 9 A S E -ab 206 42A 0 32,-1.7 34,-2.4 -2,-0.4 2,-0.8 -0.642 19.2-125.7 -84.1 144.6 -11.3 47.4 58.0 10 10 A A E - b 0 43A 3 196,-3.4 200,-0.2 -2,-0.2 2,-0.2 -0.862 42.3-121.2 -85.9 106.6 -11.5 46.5 54.3 11 11 A L - 0 0 2 32,-1.8 34,-0.3 -2,-0.8 35,-0.2 -0.325 22.9-151.3 -61.8 123.0 -14.8 44.6 54.6 12 12 A L - 0 0 0 -2,-0.2 2,-0.4 195,-0.1 37,-0.2 -0.598 15.4-132.7 -85.4 159.6 -14.8 41.0 53.5 13 13 A V - 0 0 2 35,-0.4 2,-0.6 -2,-0.2 10,-0.1 -0.870 5.4-132.7-115.0 142.8 -18.1 39.5 52.2 14 14 A S - 0 0 0 -2,-0.4 8,-2.9 8,-0.3 2,-0.3 -0.852 27.4-170.0 -87.1 124.6 -19.7 36.2 53.1 15 15 A F B -IJ 21 267B 0 252,-1.4 252,-2.5 -2,-0.6 6,-0.2 -0.811 17.9-127.2-114.9 154.5 -20.9 34.2 50.1 16 16 A N > - 0 0 57 4,-3.2 3,-2.3 -2,-0.3 6,-0.1 -0.385 42.3 -92.5 -79.0 172.9 -23.0 31.1 49.9 17 17 A E T 3 S+ 0 0 127 1,-0.3 257,-0.1 -2,-0.1 251,-0.1 0.771 126.1 54.0 -63.3 -26.5 -21.8 28.0 48.1 18 18 A D T 3 S- 0 0 102 2,-0.1 -1,-0.3 251,-0.0 3,-0.1 0.191 121.9-102.4 -90.7 10.9 -23.5 29.1 44.9 19 19 A G S < S+ 0 0 8 -3,-2.3 -2,-0.1 1,-0.3 3,-0.1 0.234 80.3 130.1 94.4 -19.2 -21.8 32.6 44.9 20 20 A T - 0 0 51 1,-0.1 -4,-3.2 -5,-0.1 -1,-0.3 -0.368 68.5 -92.3 -67.8 159.1 -24.8 34.5 46.2 21 21 A I B -I 15 0B 31 -6,-0.2 2,-1.0 -3,-0.1 -6,-0.2 -0.459 25.6-139.1 -74.3 141.7 -24.3 36.9 49.1 22 22 A N > - 0 0 24 -8,-2.9 4,-3.0 -2,-0.2 -8,-0.3 -0.843 19.5-171.8-100.7 92.5 -24.9 35.5 52.6 23 23 A E H > S+ 0 0 66 -2,-1.0 4,-2.4 2,-0.2 5,-0.2 0.946 82.4 47.7 -56.7 -48.2 -26.7 38.5 54.1 24 24 A K H > S+ 0 0 155 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.953 114.3 46.3 -58.2 -51.1 -26.7 37.0 57.7 25 25 A G H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.937 111.1 52.5 -60.4 -41.0 -23.0 36.1 57.5 26 26 A L H X S+ 0 0 0 -4,-3.0 4,-2.1 -12,-0.3 3,-0.3 0.931 108.6 51.0 -57.7 -46.2 -22.2 39.5 56.0 27 27 A R H X S+ 0 0 43 -4,-2.4 4,-3.1 1,-0.3 -1,-0.2 0.878 107.3 53.4 -58.5 -40.2 -24.0 41.2 58.9 28 28 A Q H X S+ 0 0 75 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.3 0.902 106.2 52.6 -63.4 -37.9 -22.1 39.2 61.4 29 29 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 -3,-0.3 -2,-0.2 0.937 111.2 46.5 -66.6 -45.4 -18.8 40.3 59.8 30 30 A I H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.967 113.4 49.1 -55.7 -51.3 -19.8 43.9 60.1 31 31 A R H X S+ 0 0 64 -4,-3.1 4,-2.1 1,-0.3 5,-0.5 0.883 109.7 52.6 -57.5 -36.3 -20.9 43.3 63.7 32 32 A H H X>S+ 0 0 15 -4,-2.5 5,-1.8 -5,-0.2 4,-1.4 0.877 110.7 47.1 -67.8 -39.8 -17.6 41.6 64.4 33 33 A N H <5S+ 0 0 0 -4,-2.1 6,-1.7 -3,-0.2 -2,-0.2 0.915 118.4 39.8 -65.1 -45.3 -15.7 44.6 63.0 34 34 A I H <5S+ 0 0 20 -4,-2.7 4,-0.4 4,-0.2 -2,-0.2 0.958 124.5 34.0 -68.8 -54.1 -17.7 47.2 65.0 35 35 A D H <5S+ 0 0 65 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.1 0.886 132.4 18.3 -73.7 -46.7 -18.0 45.3 68.3 36 36 A K T <5S+ 0 0 139 -4,-1.4 -3,-0.2 -5,-0.5 -2,-0.1 0.880 127.8 42.7 -98.4 -44.3 -14.8 43.3 68.8 37 37 A M S >S- 0 0 2 -3,-0.5 5,-1.2 -35,-0.2 3,-0.8 -0.234 77.2 -83.5 -84.0-171.4 -12.8 47.3 47.9 47 47 A S G > 5S+ 0 0 4 1,-0.2 3,-2.2 2,-0.2 5,-0.1 0.878 129.8 59.2 -57.2 -39.0 -10.7 44.4 46.5 48 48 A T G 3 5S+ 0 0 17 1,-0.3 -35,-0.4 2,-0.1 -1,-0.2 0.792 97.1 63.3 -62.5 -29.0 -10.9 42.5 49.8 49 49 A G G < 5S- 0 0 3 -3,-0.8 -1,-0.3 -37,-0.2 -2,-0.2 0.316 113.6-119.7 -73.3 -3.1 -14.6 42.6 49.4 50 50 A E T X 5 + 0 0 0 -3,-2.2 3,-1.9 1,-0.1 -3,-0.2 0.650 62.7 153.3 62.9 25.5 -14.3 40.5 46.3 51 51 A N G > < + 0 0 5 -5,-1.2 3,-1.9 1,-0.3 -4,-0.1 0.756 54.7 57.3 -55.7 -47.3 -16.0 43.4 44.5 52 52 A F G 3 S+ 0 0 17 1,-0.3 -1,-0.3 -5,-0.1 913,-0.1 0.435 100.0 61.5 -76.5 5.3 -14.7 43.1 41.0 53 53 A M G < S+ 0 0 0 -3,-1.9 915,-0.3 913,-0.1 -1,-0.3 0.308 96.5 82.7-102.0 1.9 -16.1 39.6 40.6 54 54 A L S < S- 0 0 8 -3,-1.9 912,-0.1 -4,-0.1 911,-0.1 -0.732 77.7-108.8-112.5 166.8 -19.7 40.8 41.2 55 55 A S > - 0 0 41 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.316 36.4-109.6 -78.0 166.7 -22.6 42.3 39.3 56 56 A T H > S+ 0 0 38 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.881 121.4 53.2 -61.7 -42.1 -23.7 46.0 39.9 57 57 A E H > S+ 0 0 120 2,-0.2 4,-2.4 1,-0.2 3,-0.3 0.974 108.7 48.4 -60.6 -48.7 -26.9 44.6 41.7 58 58 A E H > S+ 0 0 31 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.896 110.3 51.7 -59.5 -38.7 -24.7 42.5 44.0 59 59 A K H X S+ 0 0 9 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.871 109.3 51.0 -66.8 -33.1 -22.5 45.5 44.8 60 60 A K H X S+ 0 0 29 -4,-2.1 4,-1.9 -3,-0.3 -1,-0.2 0.871 108.9 50.9 -66.1 -40.6 -25.6 47.6 45.6 61 61 A E H >X S+ 0 0 65 -4,-2.4 4,-3.1 2,-0.2 3,-0.5 0.966 108.1 51.4 -62.9 -50.0 -26.9 44.9 47.9 62 62 A I H 3X S+ 0 0 7 -4,-2.3 4,-2.5 1,-0.3 5,-0.2 0.913 111.6 48.2 -51.9 -46.6 -23.5 44.8 49.8 63 63 A F H 3X S+ 0 0 1 -4,-2.0 4,-1.6 2,-0.2 -1,-0.3 0.845 112.0 49.9 -62.5 -35.2 -23.7 48.6 50.2 64 64 A R H < S+ 0 0 0 -4,-2.3 3,-1.8 -5,-0.3 4,-0.3 0.771 83.0 174.3 -77.7 -30.6 -23.6 49.6 60.8 71 71 A K T 3< - 0 0 109 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.1 -0.366 68.8 -35.3 61.1-124.0 -26.0 52.5 60.9 72 72 A D T 3 S+ 0 0 116 -2,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.151 111.0 105.7-118.2 15.8 -24.2 55.6 62.3 73 73 A Q S < S+ 0 0 90 -3,-1.8 2,-0.2 2,-0.0 -2,-0.1 0.909 89.5 7.0 -58.1 -45.8 -22.0 53.6 64.7 74 74 A I S S- 0 0 12 -4,-0.3 -33,-0.2 -3,-0.1 2,-0.2 -0.708 87.9 -81.3-133.3 172.8 -18.9 54.1 62.5 75 75 A A E -c 41 0A 3 -35,-2.2 -33,-2.4 -2,-0.2 2,-0.4 -0.551 40.9-156.2 -77.6 141.6 -17.6 55.8 59.4 76 76 A L E -c 42 0A 0 -2,-0.2 26,-1.3 -35,-0.2 25,-1.3 -0.985 9.9-171.0-127.5 124.9 -18.4 54.2 56.1 77 77 A I E -cd 43 102A 0 -35,-2.4 -33,-2.6 -2,-0.4 2,-0.6 -0.964 13.2-149.7-112.3 128.4 -16.4 54.6 52.9 78 78 A A E -cd 44 103A 0 24,-2.6 26,-2.5 -2,-0.4 2,-0.6 -0.911 1.9-153.3-107.2 110.9 -17.9 53.2 49.6 79 79 A Q E + d 0 104A 0 -35,-3.4 26,-0.2 -2,-0.6 24,-0.1 -0.782 28.3 159.8 -80.3 116.9 -15.4 52.0 47.1 80 80 A V + 0 0 1 24,-3.1 12,-0.2 -2,-0.6 11,-0.2 0.266 21.0 130.3-124.3 9.5 -17.2 52.4 43.7 81 81 A G + 0 0 0 23,-0.6 2,-0.3 10,-0.1 26,-0.1 -0.150 24.5 150.7 -63.4 156.8 -14.5 52.5 41.1 82 82 A S - 0 0 7 24,-0.3 6,-0.1 1,-0.1 -2,-0.0 -0.992 60.2-100.1-173.5 170.6 -14.6 50.4 38.0 83 83 A V S S+ 0 0 9 -2,-0.3 2,-0.9 1,-0.2 -1,-0.1 0.837 110.8 72.3 -74.6 -30.9 -13.5 50.1 34.4 84 84 A N > - 0 0 9 1,-0.2 4,-2.5 852,-0.1 3,-0.2 -0.765 67.3-168.8 -84.1 103.1 -17.1 51.1 33.6 85 85 A L H > S+ 0 0 8 -2,-0.9 4,-2.5 1067,-0.3 5,-0.2 0.884 88.7 54.8 -64.4 -34.9 -17.4 54.8 34.4 86 86 A K H > S+ 0 0 87 849,-0.4 4,-2.5 1066,-0.2 -1,-0.2 0.866 109.0 48.0 -63.5 -37.8 -21.2 54.7 34.1 87 87 A E H > S+ 0 0 21 2,-0.2 4,-2.8 -3,-0.2 5,-0.3 0.942 110.2 52.4 -67.2 -39.7 -21.2 51.9 36.6 88 88 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.854 111.2 47.2 -62.1 -43.9 -18.9 54.0 38.9 89 89 A V H X S+ 0 0 20 -4,-2.5 4,-3.3 2,-0.2 5,-0.2 0.971 113.0 48.2 -62.7 -50.7 -21.3 56.9 38.7 90 90 A E H X S+ 0 0 91 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.941 116.5 42.0 -56.1 -47.2 -24.4 54.7 39.4 91 91 A L H X S+ 0 0 2 -4,-2.8 4,-3.3 -11,-0.2 5,-0.3 0.923 113.7 54.6 -64.7 -43.4 -22.7 53.0 42.4 92 92 A G H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.3 -2,-0.2 0.942 110.2 44.7 -56.4 -49.3 -21.4 56.4 43.4 93 93 A K H X S+ 0 0 79 -4,-3.3 4,-3.0 2,-0.2 -2,-0.2 0.903 113.3 51.3 -64.6 -38.3 -24.9 57.9 43.4 94 94 A Y H X S+ 0 0 53 -4,-2.5 4,-2.8 -5,-0.2 -2,-0.2 0.970 111.8 46.4 -64.2 -48.6 -26.4 54.9 45.2 95 95 A A H X>S+ 0 0 0 -4,-3.3 5,-1.9 2,-0.2 4,-0.9 0.882 112.8 50.1 -63.8 -41.3 -23.7 55.1 48.0 96 96 A T H ><5S+ 0 0 46 -4,-2.3 3,-1.4 -5,-0.3 -2,-0.2 0.974 112.0 47.6 -61.1 -47.2 -24.3 58.8 48.3 97 97 A E H 3<5S+ 0 0 149 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.861 107.3 57.1 -61.8 -32.9 -28.1 58.2 48.5 98 98 A L H 3<5S- 0 0 47 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.715 118.9-113.1 -70.9 -19.5 -27.5 55.5 51.2 99 99 A G T <<5 + 0 0 36 -3,-1.4 -3,-0.2 -4,-0.9 -23,-0.1 0.513 52.6 167.6 97.4 12.3 -25.6 58.1 53.3 100 100 A Y < - 0 0 14 -5,-1.9 -1,-0.2 1,-0.2 -23,-0.1 -0.259 39.6-127.8 -49.8 148.1 -22.1 56.7 53.1 101 101 A D S S- 0 0 39 -25,-1.3 31,-0.3 1,-0.2 2,-0.3 0.745 79.4 -2.6 -71.1 -35.0 -19.6 59.3 54.5 102 102 A C E -d 77 0A 1 -26,-1.3 -24,-2.6 29,-0.1 2,-0.3 -0.977 64.0-125.3-153.1 160.1 -17.3 59.3 51.5 103 103 A L E -de 78 133A 2 29,-2.3 31,-1.4 -2,-0.3 2,-0.3 -0.695 18.6-167.4-103.3 163.5 -16.6 57.6 48.2 104 104 A S E -de 79 134A 0 -26,-2.5 -24,-3.1 -2,-0.3 -23,-0.6 -0.960 3.4-167.0-135.5 154.0 -13.4 55.9 47.0 105 105 A A E - e 0 135A 0 29,-2.0 31,-2.0 -2,-0.3 2,-0.1 -0.969 18.9-131.3-150.8 130.5 -12.4 54.7 43.5 106 106 A V E - e 0 136A 0 -2,-0.4 -24,-0.3 29,-0.2 31,-0.2 -0.448 45.6 -94.4 -65.9 144.6 -9.7 52.5 42.1 107 107 A T - 0 0 2 29,-1.3 -1,-0.1 1,-0.1 37,-0.1 -0.398 55.4 -96.5 -57.5 136.5 -7.8 54.0 39.2 108 108 A P - 0 0 1 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.405 58.9-174.7 -59.5 136.7 -9.6 52.7 36.1 109 109 A F + 0 0 11 3,-0.1 2,-1.8 -3,-0.1 33,-0.1 -0.419 45.5 57.2-124.7-165.4 -7.6 49.6 34.9 110 110 A Y S S+ 0 0 10 32,-0.3 2,-0.1 913,-0.2 882,-0.0 -0.543 103.1 61.8 74.3 -81.6 -7.3 46.9 32.2 111 111 A Y S S- 0 0 13 -2,-1.8 2,-1.5 1,-0.1 912,-0.0 -0.411 99.2-112.0 -59.8 146.4 -6.9 49.5 29.4 112 112 A K - 0 0 112 -2,-0.1 -1,-0.1 -3,-0.0 -3,-0.1 -0.565 43.3-168.3 -83.6 74.2 -3.8 51.8 29.7 113 113 A F - 0 0 21 -2,-1.5 2,-0.1 -5,-0.2 1041,-0.1 -0.295 19.5-119.4 -64.5 146.7 -5.7 55.1 30.4 114 114 A S >> - 0 0 52 1,-0.1 4,-2.5 4,-0.0 3,-0.6 -0.465 30.6-102.3 -82.8 165.9 -3.7 58.3 30.2 115 115 A F H 3> S+ 0 0 35 1,-0.3 4,-3.3 2,-0.2 5,-0.2 0.924 121.7 49.1 -50.2 -49.7 -3.5 60.5 33.4 116 116 A P H 3> S+ 0 0 87 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.822 108.3 53.4 -67.9 -26.0 -6.1 63.0 32.2 117 117 A E H <> S+ 0 0 35 -3,-0.6 4,-2.0 2,-0.2 -2,-0.2 0.937 111.3 48.1 -70.0 -43.2 -8.5 60.2 31.4 118 118 A I H X S+ 0 0 7 -4,-2.5 4,-1.8 2,-0.2 -3,-0.2 0.928 113.9 45.3 -58.0 -49.3 -7.8 59.1 35.0 119 119 A K H X S+ 0 0 38 -4,-3.3 4,-3.0 2,-0.2 5,-0.2 0.919 111.2 52.3 -60.0 -44.9 -8.4 62.6 36.4 120 120 A H H X S+ 0 0 74 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.853 106.7 55.4 -61.3 -35.3 -11.5 63.1 34.2 121 121 A Y H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.920 110.9 43.1 -60.6 -48.5 -12.8 59.7 35.7 122 122 A Y H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.965 114.5 50.2 -63.4 -48.1 -12.4 61.0 39.3 123 123 A D H X S+ 0 0 39 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.834 109.4 51.8 -60.6 -40.4 -13.9 64.5 38.4 124 124 A T H X S+ 0 0 24 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.890 108.2 49.7 -60.8 -49.0 -16.9 62.9 36.7 125 125 A I H < S+ 0 0 0 -4,-1.7 4,-0.3 2,-0.2 6,-0.3 0.925 115.2 44.9 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46.0-127.6 -22.4 26.6 22.1 18.2 506 212 B N H X + 0 0 3 -4,-2.8 4,-2.1 1,-0.2 -3,-0.2 -0.050 69.2 126.2-113.0 31.3 23.5 22.7 16.0 507 213 B G H X + 0 0 1 -4,-0.8 4,-2.2 1,-0.2 5,-0.2 0.759 67.1 58.3 -62.7 -25.7 25.2 24.7 13.2 508 214 B V H > S+ 0 0 82 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.964 112.2 38.8 -71.2 -46.2 24.0 22.4 10.4 509 215 B R H > S+ 0 0 56 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.920 112.5 58.1 -66.5 -38.9 20.3 22.9 11.2 510 216 B A H X S+ 0 0 3 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.922 108.4 46.3 -58.9 -42.3 20.8 26.6 12.0 511 217 B R H X S+ 0 0 56 -4,-2.2 4,-2.8 1,-0.2 5,-0.3 0.926 111.2 52.6 -66.5 -42.0 22.2 27.1 8.5 512 218 B Q H X S+ 0 0 75 -4,-2.3 4,-3.3 1,-0.2 5,-0.3 0.953 108.7 49.0 -58.0 -48.7 19.3 25.1 6.9 513 219 B I H X S+ 0 0 1 -4,-3.0 4,-2.7 1,-0.2 5,-0.3 0.954 114.6 46.8 -54.8 -49.1 16.6 27.2 8.8 514 220 B F H X S+ 0 0 18 -4,-2.1 4,-2.6 -5,-0.2 -2,-0.2 0.973 118.2 38.7 -55.3 -59.5 18.4 30.4 7.6 515 221 B E H X S+ 0 0 102 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.899 116.5 50.6 -63.8 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22.9 25.2 549 255 B K H X S+ 0 0 0 -4,-1.9 4,-3.0 -5,-0.3 10,-0.4 0.928 112.9 47.1 -62.8 -45.1 30.0 22.0 26.7 550 256 B E H X S+ 0 0 23 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.874 111.3 52.1 -63.1 -34.2 28.9 18.5 27.5 551 257 B L H < S+ 0 0 2 -4,-2.9 -2,-0.2 2,-0.2 4,-0.2 0.965 109.9 50.4 -67.6 -41.2 27.4 18.2 24.0 552 258 B L H ><>S+ 0 0 0 -4,-3.3 3,-2.6 1,-0.2 5,-1.8 0.945 105.7 54.3 -58.8 -49.3 30.8 19.3 22.7 553 259 B K H ><5S+ 0 0 70 -4,-3.0 3,-2.5 1,-0.3 -1,-0.2 0.871 99.4 62.4 -57.3 -32.5 32.6 16.7 24.8 554 260 B L T 3<5S+ 0 0 78 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.493 101.9 52.2 -70.3 -1.9 30.4 13.9 23.3 555 261 B E T < 5S- 0 0 86 -3,-2.6 -1,-0.3 -4,-0.2 -2,-0.2 0.167 129.3 -99.9-110.2 13.0 32.0 14.9 19.9 556 262 B G T < 5S+ 0 0 61 -3,-2.5 2,-0.5 1,-0.3 -3,-0.2 0.655 80.9 137.5 74.1 21.2 35.5 14.5 21.4 557 263 B V < - 0 0 11 -5,-1.8 2,-2.1 -6,-0.2 -1,-0.3 -0.832 55.6-135.7 -96.9 127.0 35.9 18.3 22.0 558 264 B D + 0 0 69 -2,-0.5 -235,-0.2 1,-0.2 -236,-0.1 -0.455 39.4 160.6 -83.8 75.8 37.4 19.1 25.3 559 265 B A - 0 0 0 -2,-2.1 -250,-0.6 -10,-0.4 -1,-0.2 0.644 29.1-169.5 -76.2 -11.6 35.1 21.9 26.2 560 266 B G B -t 309 0D 4 -252,-0.2 2,-0.2 -3,-0.2 -1,-0.2 -0.242 27.0 -25.6 64.8-157.0 35.9 21.7 29.9 561 267 B Y - 0 0 69 -252,-2.6 -252,-1.0 1,-0.1 8,-0.2 -0.655 59.7-107.4 -93.9 161.6 34.3 23.3 33.0 562 268 B C - 0 0 2 6,-2.4 2,-0.4 5,-0.3 -249,-0.2 -0.435 41.3-107.2 -82.6 164.6 32.3 26.5 33.3 563 269 B R > - 0 0 3 -2,-0.1 3,-1.7 4,-0.1 -1,-0.1 -0.785 49.6 -81.5 -94.3 131.9 34.1 29.5 35.0 564 270 B E T 3 S+ 0 0 68 -2,-0.4 110,-0.3 1,-0.3 109,-0.2 -0.479 113.2 48.0 -72.5 126.6 33.1 30.4 38.6 565 271 B P T 3 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 144,-0.1 -0.999 111.9 70.9 -98.3 -6.9 30.8 32.1 39.8 566 272 B M S < S- 0 0 14 -3,-1.7 2,-0.3 1,-0.1 135,-0.0 -0.501 111.7 -86.0 -70.4 155.5 28.8 29.9 37.4 567 273 B T - 0 0 66 1,-0.2 -5,-0.3 -2,-0.1 -1,-0.1 -0.429 43.3-160.9 -64.4 121.5 28.7 26.2 38.4 568 274 B S + 0 0 15 -2,-0.3 -6,-2.4 -7,-0.1 2,-0.4 0.888 66.7 52.2 -74.9 -40.8 31.9 24.8 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9.0 1077 195 D P H > S+ 0 0 2 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.914 117.0 50.4 -49.4 -37.1 6.7 36.6 11.6 1078 196 D A H ><>S+ 0 0 4 -4,-2.1 5,-1.4 1,-0.2 3,-0.5 0.911 109.8 49.9 -70.9 -40.0 3.6 34.9 13.2 1079 197 D A H ><5S+ 0 0 3 -4,-3.4 3,-1.4 1,-0.2 -1,-0.2 0.768 102.7 60.5 -69.1 -23.0 2.5 33.6 9.8 1080 198 D S H 3<5S+ 0 0 3 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.790 100.8 55.8 -79.2 -18.0 5.9 32.1 9.1 1081 199 D L T <<5S- 0 0 2 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.189 126.8-100.5 -91.8 12.7 5.5 30.0 12.3 1082 200 D G T < 5 + 0 0 23 -3,-1.4 -3,-0.2 1,-0.1 -15,-0.1 0.717 54.2 175.7 81.2 24.4 2.2 28.5 10.9 1083 201 D V < - 0 0 1 -5,-1.4 -15,-0.2 -8,-0.2 -1,-0.1 -0.230 29.9-136.4 -59.2 155.4 -0.5 30.6 12.7 1084 202 D D - 0 0 30 -17,-2.6 -196,-2.2 1,-0.1 2,-0.3 0.478 69.5 -36.8 -93.4 -6.1 -4.0 29.6 11.4 1085 203 D G E -el 8881068G 0 -18,-0.8 -16,-2.6 -198,-0.3 2,-0.3 -0.968 61.1-105.6 171.2-170.2 -5.3 33.2 11.2 1086 204 D A E -el 8891069G 2 -198,-2.1 -196,-2.7 -18,-0.3 2,-0.5 -0.983 6.9-154.0-148.0 143.3 -5.3 36.6 12.9 1087 205 D I E +e 890 0G 0 -18,-2.4 2,-0.3 -2,-0.3 -196,-0.2 -0.987 35.4 169.6-118.3 112.1 -7.7 38.6 15.0 1088 206 D G E -e 891 0G 2 -198,-2.5 -196,-2.9 -2,-0.5 3,-0.2 -0.966 44.6-151.2-137.6 150.0 -6.8 42.3 14.6 1089 207 D S S > S+ 0 0 14 -2,-0.3 3,-1.0 -198,-0.2 -1,-0.1 0.809 100.7 55.9 -79.1 -28.0 -8.1 45.8 15.4 1090 208 D T T >> S+ 0 0 4 1,-0.2 4,-3.4 2,-0.2 3,-1.9 0.645 87.2 80.1 -84.4 -5.8 -6.4 47.4 12.4 1091 209 D F H 3> S+ 0 0 2 1,-0.3 4,-0.8 2,-0.2 -1,-0.2 0.669 75.1 76.5 -71.9 -17.6 -8.2 45.0 9.9 1092 210 D N H <4 S+ 0 0 0 -3,-1.0 -1,-0.3 -200,-0.2 -173,-0.2 0.759 119.4 10.4 -58.7 -32.0 -11.2 47.3 10.4 1093 211 D V H <4 S+ 0 0 9 -3,-1.9 3,-0.3 -4,-0.1 -2,-0.2 0.623 136.2 44.2-121.4 -25.0 -9.3 49.7 8.0 1094 212 D N H X + 0 0 3 -4,-3.4 4,-2.4 1,-0.2 5,-0.2 -0.026 67.2 128.5-111.7 27.8 -6.4 47.7 6.6 1095 213 D G H X + 0 0 0 -4,-0.8 4,-2.3 1,-0.2 5,-0.2 0.791 69.7 56.3 -51.6 -39.2 -8.0 44.3 5.8 1096 214 D V H > S+ 0 0 79 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.967 112.1 39.6 -63.3 -50.8 -6.7 44.1 2.2 1097 215 D R H > S+ 0 0 56 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.936 113.3 56.0 -63.0 -49.1 -3.1 44.4 3.1 1098 216 D A H X S+ 0 0 1 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.925 109.9 45.4 -50.8 -46.5 -3.5 42.2 6.2 1099 217 D R H X S+ 0 0 55 -4,-2.3 4,-3.0 -5,-0.2 5,-0.3 0.925 111.8 54.1 -62.3 -44.0 -5.0 39.4 4.0 1100 218 D Q H X S+ 0 0 77 -4,-2.2 4,-2.8 -5,-0.2 5,-0.3 0.953 108.6 46.7 -55.9 -48.7 -2.2 40.0 1.5 1101 219 D I H X S+ 0 0 1 -4,-2.9 4,-3.0 2,-0.2 5,-0.3 0.953 114.8 48.9 -55.2 -50.1 0.6 39.6 4.1 1102 220 D F H X S+ 0 0 19 -4,-2.1 4,-2.8 -5,-0.2 -2,-0.2 0.956 116.8 38.7 -55.5 -54.5 -1.1 36.4 5.4 1103 221 D E H X S+ 0 0 100 -4,-3.0 4,-0.9 1,-0.2 -1,-0.2 0.820 115.6 51.1 -71.7 -36.6 -1.6 34.7 2.1 1104 222 D L H <>S+ 0 0 30 -4,-2.8 5,-2.2 -5,-0.3 3,-0.4 0.896 112.5 47.3 -68.9 -43.9 1.7 35.8 0.6 1105 223 D T H ><5S+ 0 0 0 -4,-3.0 3,-2.6 -5,-0.3 -2,-0.2 0.968 109.9 52.1 -58.1 -51.7 3.6 34.5 3.8 1106 224 D K H 3<5S+ 0 0 102 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.751 108.7 53.4 -56.2 -31.2 1.7 31.2 3.7 1107 225 D A T 3<5S- 0 0 58 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.293 118.5-109.7 -80.7 -1.5 2.8 30.9 -0.0 1108 226 D G T < 5S+ 0 0 20 -3,-2.6 2,-1.6 1,-0.1 3,-0.3 0.530 77.8 134.3 81.7 5.6 6.6 31.4 0.7 1109 227 D K >< + 0 0 125 -5,-2.2 4,-1.9 1,-0.2 -1,-0.1 -0.394 19.8 154.6 -87.7 60.4 6.5 34.9 -0.9 1110 228 D L H > + 0 0 16 -2,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.840 62.4 55.3 -57.6 -49.1 8.5 36.5 1.9 1111 229 D K H > S+ 0 0 183 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.941 113.7 42.6 -59.3 -41.6 10.0 39.4 0.0 1112 230 D E H > S+ 0 0 115 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.871 112.7 53.1 -69.1 -37.8 6.6 40.7 -1.1 1113 231 D A H X S+ 0 0 0 -4,-1.9 4,-3.3 1,-0.2 5,-0.2 0.935 105.0 55.3 -62.1 -44.2 5.0 40.0 2.3 1114 232 D L H X S+ 0 0 24 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.879 105.0 53.4 -57.7 -38.0 7.6 42.1 4.1 1115 233 D E H X S+ 0 0 112 -4,-1.4 4,-2.8 2,-0.2 -1,-0.2 0.948 111.0 44.2 -63.2 -51.0 6.9 45.1 1.9 1116 234 D I H X S+ 0 0 23 -4,-1.6 4,-3.3 1,-0.2 -2,-0.2 0.914 113.1 51.4 -65.0 -41.5 3.2 45.1 2.6 1117 235 D Q H X S+ 0 0 0 -4,-3.3 4,-3.0 2,-0.2 -2,-0.2 0.893 109.5 52.9 -61.3 -37.0 4.0 44.5 6.3 1118 236 D H H X S+ 0 0 15 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.948 113.2 41.3 -57.5 -52.4 6.4 47.6 6.0 1119 237 D V H X S+ 0 0 50 -4,-2.8 4,-1.7 2,-0.2 -1,-0.2 0.942 115.8 51.5 -65.0 -41.1 3.7 49.8 4.6 1120 238 D T H X S+ 0 0 2 -4,-3.3 4,-3.2 1,-0.2 -2,-0.2 0.934 109.2 50.7 -56.1 -44.7 1.2 48.3 7.1 1121 239 D N H X S+ 0 0 0 -4,-3.0 4,-2.8 1,-0.3 -1,-0.2 0.807 105.4 54.9 -70.6 -25.3 3.6 49.0 10.0 1122 240 D D H X S+ 0 0 33 -4,-1.8 4,-2.0 2,-0.2 -1,-0.3 0.875 112.4 44.1 -71.8 -38.3 4.1 52.6 8.9 1123 241 D L H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.946 115.1 49.4 -69.1 -44.5 0.2 53.0 9.0 1124 242 D I H X S+ 0 0 2 -4,-3.2 4,-3.4 2,-0.2 5,-0.3 0.953 108.4 52.1 -56.5 -51.8 0.2 51.1 12.4 1125 243 D E H X S+ 0 0 90 -4,-2.8 4,-2.5 1,-0.3 5,-0.2 0.936 111.3 47.4 -52.9 -49.3 3.0 53.3 13.8 1126 244 D G H X S+ 0 0 9 -4,-2.0 4,-1.8 1,-0.2 -1,-0.3 0.851 112.7 49.9 -60.1 -41.1 1.0 56.4 12.8 1127 245 D I H X S+ 0 0 0 -4,-2.4 4,-0.9 2,-0.2 8,-0.3 0.919 111.9 47.0 -61.9 -43.3 -2.2 54.9 14.4 1128 246 D L H >< S+ 0 0 77 -4,-3.4 3,-0.8 1,-0.2 4,-0.4 0.961 114.2 46.8 -67.7 -45.2 -0.5 54.0 17.7 1129 247 D A H 3< S+ 0 0 81 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.841 115.6 45.5 -62.1 -37.9 1.1 57.5 18.0 1130 248 D N H 3< S- 0 0 19 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.582 132.7 -78.7 -84.5 -10.2 -2.1 59.3 17.2 1131 249 D G S+ 0 0 42 -4,-0.4 4,-2.2 2,-0.2 5,-0.2 0.877 99.6 38.4 -47.3 -61.3 -5.4 53.7 18.4 1133 251 D Y H > S+ 0 0 38 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.934 120.9 43.6 -65.3 -47.9 -9.2 53.7 19.0 1134 252 D L H > S+ 0 0 14 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.903 114.0 51.0 -63.2 -42.3 -9.8 57.3 17.9 1135 253 D T H X S+ 0 0 0 -4,-3.0 4,-2.4 -8,-0.3 -1,-0.2 0.885 110.7 47.3 -65.5 -41.1 -7.6 57.0 14.8 1136 254 D I H X S+ 0 0 1 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.953 114.1 50.0 -64.3 -40.8 -9.2 53.8 13.6 1137 255 D K H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 10,-0.3 0.926 111.2 46.9 -64.9 -41.9 -12.6 55.5 14.2 1138 256 D E H X S+ 0 0 23 -4,-2.8 4,-1.7 2,-0.2 -1,-0.2 0.846 109.8 54.2 -64.2 -37.7 -11.6 58.6 12.3 1139 257 D L H < S+ 0 0 1 -4,-2.4 4,-0.3 2,-0.2 -1,-0.2 0.915 108.5 49.4 -61.8 -42.3 -10.2 56.5 9.4 1140 258 D L H ><>S+ 0 0 0 -4,-2.1 3,-2.6 1,-0.2 5,-2.3 0.943 106.5 55.9 -62.8 -42.0 -13.6 54.8 9.2 1141 259 D K H ><5S+ 0 0 69 -4,-2.1 3,-2.2 1,-0.3 -1,-0.2 0.901 101.3 57.5 -58.9 -36.8 -15.4 58.1 9.2 1142 260 D L T 3<5S+ 0 0 78 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.600 103.2 54.4 -68.5 -9.7 -13.3 59.1 6.1 1143 261 D E T < 5S- 0 0 84 -3,-2.6 -1,-0.3 -4,-0.3 -2,-0.2 0.176 127.8-102.3-100.6 6.2 -14.7 56.0 4.5 1144 262 D G T < 5S+ 0 0 63 -3,-2.2 2,-0.5 1,-0.3 -3,-0.2 0.699 79.9 136.7 79.4 16.4 -18.2 57.3 5.2 1145 263 D V < - 0 0 10 -5,-2.3 2,-2.1 -6,-0.1 -1,-0.3 -0.902 57.6-133.5 -95.4 126.8 -18.7 54.9 8.2 1146 264 D D + 0 0 69 -2,-0.5 -235,-0.2 1,-0.2 -236,-0.2 -0.492 40.5 162.2 -78.3 74.5 -20.3 56.6 11.2 1147 265 D A - 0 0 0 -2,-2.1 -250,-0.6 -10,-0.3 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