==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 10-NOV-06 2NUY . COMPND 2 MOLECULE: 2-KETO-3-DEOXYGLUCONATE/2-KETO-3-DEOXY-6-PHOSPHO . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS ACIDOCALDARIUS DSM 639; . AUTHOR A.VAN EERDE,B.W.DIJKSTRA . 576 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22137.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 436 75.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 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 . 2 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 . 38 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 234 40.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.4 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 6 0 0 0 0 0 2 0 6 4 2 0 0 0 1 1 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 8 4 2 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 2 0 0 0 0 0 2 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 0 102 0, 0.0 2,-0.3 0, 0.0 190,-0.3 0.000 360.0 360.0 360.0 121.1 5.1 86.1 25.2 2 2 A E E -a 191 0A 68 188,-1.9 190,-2.2 32,-0.0 2,-0.6 -0.774 360.0-150.2-104.6 148.8 4.0 82.8 26.7 3 3 A I E -a 192 0A 0 -2,-0.3 32,-2.5 30,-0.3 33,-0.9 -0.942 20.1-174.0-119.0 105.8 0.7 82.0 28.3 4 4 A I E -ab 193 36A 2 188,-2.9 190,-1.3 -2,-0.6 33,-0.2 -0.838 12.9-144.7-104.2 134.4 1.2 79.3 30.9 5 5 A S E - b 0 37A 0 31,-2.6 33,-2.6 -2,-0.4 2,-1.5 -0.877 7.7-148.8-104.6 123.4 -1.8 77.7 32.8 6 6 A P E - b 0 38A 2 0, 0.0 33,-0.2 0, 0.0 192,-0.1 -0.726 37.6-143.2 -82.7 92.4 -1.6 76.7 36.4 7 7 A I - 0 0 3 -2,-1.5 33,-0.4 31,-0.8 34,-0.3 -0.294 4.1-121.1 -67.6 140.2 -4.0 73.9 35.8 8 8 A I - 0 0 0 187,-0.1 36,-0.2 36,-0.1 -1,-0.1 -0.345 18.9-124.9 -71.7 158.3 -6.6 72.9 38.5 9 9 A T - 0 0 0 34,-0.5 2,-0.3 -2,-0.1 10,-0.1 -0.935 24.4-138.8-107.1 108.8 -6.7 69.4 40.0 10 10 A P - 0 0 0 0, 0.0 8,-2.7 0, 0.0 2,-0.3 -0.546 23.6-175.7 -69.4 132.1 -10.2 67.9 39.5 11 11 A F B -IJ 17 256B 1 245,-1.1 245,-2.4 243,-0.4 6,-0.2 -0.916 19.9-128.9-122.3 153.9 -11.5 66.0 42.6 12 12 A D > - 0 0 55 4,-2.4 3,-1.9 -2,-0.3 4,-0.1 -0.293 46.4 -84.9 -87.6-177.9 -14.7 64.0 43.0 13 13 A K T 3 S+ 0 0 142 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.744 129.4 57.3 -63.9 -23.0 -17.0 64.5 46.0 14 14 A Q T 3 S- 0 0 145 2,-0.1 -1,-0.3 244,-0.0 3,-0.1 0.378 120.5-105.8 -86.9 3.4 -14.9 62.1 48.1 15 15 A G S < S+ 0 0 11 -3,-1.9 2,-0.4 1,-0.3 -2,-0.1 0.821 75.0 138.0 76.7 31.6 -11.7 64.2 47.6 16 16 A K - 0 0 142 -4,-0.1 -4,-2.4 1,-0.0 -1,-0.3 -0.907 58.7-108.7-109.9 138.0 -10.1 61.8 45.2 17 17 A V B -I 11 0B 27 -2,-0.4 2,-0.8 -6,-0.2 -6,-0.3 -0.419 21.7-148.7 -68.4 135.1 -8.3 63.1 42.0 18 18 A N > - 0 0 65 -8,-2.7 4,-1.5 1,-0.1 -1,-0.1 -0.888 14.7-177.6-106.5 99.6 -10.1 62.5 38.7 19 19 A V H > S+ 0 0 47 -2,-0.8 4,-2.2 2,-0.2 5,-0.2 0.764 78.1 61.4 -71.4 -26.8 -7.3 62.1 36.1 20 20 A D H > S+ 0 0 103 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.948 107.2 44.7 -64.5 -46.6 -9.7 61.7 33.2 21 21 A A H > S+ 0 0 10 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.880 110.8 56.0 -63.6 -35.6 -11.2 65.1 33.8 22 22 A L H X S+ 0 0 1 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.918 110.6 43.9 -62.5 -42.0 -7.6 66.5 34.2 23 23 A K H X S+ 0 0 49 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.902 113.1 50.5 -70.5 -40.7 -6.7 65.1 30.8 24 24 A T H X S+ 0 0 71 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.918 113.0 47.5 -61.8 -41.8 -9.9 66.4 29.1 25 25 A H H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.937 112.0 48.6 -66.4 -46.1 -9.3 69.8 30.7 26 26 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.907 108.1 53.8 -62.5 -45.1 -5.6 70.0 29.6 27 27 A K H X S+ 0 0 115 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.929 110.5 47.9 -54.6 -48.2 -6.4 68.9 26.0 28 28 A N H X S+ 0 0 23 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.923 110.7 49.6 -61.1 -46.8 -8.9 71.7 25.7 29 29 A L H <>S+ 0 0 0 -4,-2.3 5,-1.9 1,-0.2 3,-0.4 0.929 112.8 47.7 -58.6 -45.1 -6.6 74.4 27.1 30 30 A L H ><5S+ 0 0 35 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.877 107.6 55.4 -63.7 -40.0 -3.8 73.4 24.8 31 31 A E H 3<5S+ 0 0 159 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.790 105.3 55.3 -61.5 -29.2 -6.1 73.4 21.7 32 32 A K T 3<5S- 0 0 69 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.316 130.1 -87.4 -91.3 8.6 -7.0 77.0 22.6 33 33 A G T < 5 + 0 0 27 -3,-1.5 -30,-0.3 1,-0.3 -3,-0.2 0.372 69.4 153.1 109.1 -5.2 -3.4 78.3 22.6 34 34 A I < - 0 0 0 -5,-1.9 -1,-0.3 1,-0.1 -30,-0.2 -0.393 32.3-153.5 -59.8 130.6 -2.1 77.7 26.1 35 35 A D - 0 0 45 -32,-2.5 2,-0.3 1,-0.2 -31,-0.2 0.686 64.3 -6.4 -83.2 -25.1 1.7 77.4 25.7 36 36 A A E -b 4 0A 0 -33,-0.9 -31,-2.6 2,-0.0 2,-0.5 -0.970 62.4-121.9-165.2 159.8 2.6 75.3 28.8 37 37 A I E -bc 5 68A 0 30,-2.5 32,-2.8 -2,-0.3 2,-0.8 -0.948 10.6-151.3-115.9 127.8 1.1 73.8 31.9 38 38 A F E > -bc 6 69A 3 -33,-2.6 -31,-0.8 -2,-0.5 3,-0.6 -0.894 25.6-153.1 -96.9 107.1 2.3 74.5 35.4 39 39 A V E 3 + c 0 70A 1 30,-2.8 32,-2.2 -2,-0.8 -31,-0.1 -0.700 66.2 6.7 -89.2 136.0 1.4 71.3 37.3 40 40 A N T 3 S+ 0 0 1 -33,-0.4 -1,-0.2 -2,-0.3 33,-0.2 0.823 89.8 143.7 65.3 33.8 0.7 71.2 41.1 41 41 A G S < >S- 0 0 1 -3,-0.6 5,-2.9 -34,-0.3 3,-0.2 -0.134 71.7 -77.4 -85.3-168.6 0.9 75.0 41.5 42 42 A T T > 5S+ 0 0 9 1,-0.2 3,-2.1 3,-0.2 350,-0.0 0.940 135.5 48.7 -58.2 -48.3 -1.3 77.0 43.9 43 43 A T T 3 5S+ 0 0 12 1,-0.3 -34,-0.5 2,-0.1 -1,-0.2 0.800 110.2 53.5 -62.7 -27.4 -4.3 76.8 41.6 44 44 A G T 3 5S- 0 0 0 -36,-0.2 -1,-0.3 -3,-0.2 -2,-0.2 0.261 117.8-115.3 -88.8 12.1 -3.7 73.0 41.3 45 45 A L T X>5 + 0 0 0 -3,-2.1 3,-2.4 3,-0.1 4,-0.9 0.747 52.6 169.2 59.7 29.7 -3.7 72.8 45.2 46 46 A G G >4 - 0 0 56 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.295 33.3 -99.4 -74.0 164.3 0.4 64.3 48.7 51 51 A K H > S+ 0 0 58 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.920 126.2 46.6 -48.0 -50.0 3.7 63.2 47.2 52 52 A D H > S+ 0 0 83 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.842 108.2 54.5 -68.0 -34.2 1.8 60.6 45.2 53 53 A E H > S+ 0 0 38 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.906 107.9 50.4 -65.6 -38.5 -0.9 62.9 44.1 54 54 A K H X S+ 0 0 5 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.896 112.7 47.5 -63.1 -40.6 1.7 65.3 42.6 55 55 A R H X S+ 0 0 43 -4,-1.8 4,-2.5 -5,-0.2 -2,-0.2 0.922 111.0 49.9 -65.7 -45.7 3.3 62.3 40.8 56 56 A Q H X S+ 0 0 90 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.846 106.5 56.2 -66.3 -33.6 -0.0 61.0 39.5 57 57 A N H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.921 109.9 45.6 -60.5 -45.0 -0.9 64.5 38.2 58 58 A L H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.941 112.7 50.2 -65.1 -47.1 2.3 64.6 36.2 59 59 A N H X S+ 0 0 51 -4,-2.5 4,-0.5 2,-0.2 -2,-0.2 0.903 112.2 47.0 -57.9 -45.2 1.8 61.0 34.8 60 60 A A H >< S+ 0 0 8 -4,-2.4 3,-1.3 1,-0.2 -1,-0.2 0.949 115.5 44.3 -61.9 -50.3 -1.7 61.7 33.7 61 61 A L H >X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.3 3,-2.0 0.829 103.4 66.6 -65.2 -29.3 -0.8 65.0 32.0 62 62 A Y H 3< S+ 0 0 87 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.640 93.1 60.6 -66.6 -17.3 2.3 63.3 30.5 63 63 A D T << S+ 0 0 122 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.484 114.3 36.1 -84.0 -5.9 -0.2 61.2 28.4 64 64 A V T <4 S+ 0 0 43 -3,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.763 124.3 1.5-111.0 -46.5 -1.5 64.4 26.9 65 65 A T < - 0 0 14 -4,-2.5 -1,-0.3 1,-0.1 3,-0.0 -0.964 37.5-146.8-147.6 158.9 1.5 66.8 26.5 66 66 A H S S+ 0 0 107 -2,-0.3 2,-2.2 1,-0.1 27,-0.5 0.525 80.6 95.4 -95.3 -14.6 5.3 67.3 26.9 67 67 A K + 0 0 59 25,-0.2 -30,-2.5 26,-0.1 2,-0.4 -0.428 59.9 135.6 -80.2 68.5 4.8 71.1 27.7 68 68 A L E -c 37 0A 0 -2,-2.2 25,-1.7 -32,-0.2 26,-1.4 -0.959 43.6-163.7-127.1 134.5 4.9 70.6 31.5 69 69 A I E -cd 38 94A 4 -32,-2.8 -30,-2.8 -2,-0.4 2,-0.7 -0.980 24.6-144.9-113.5 119.5 6.5 72.4 34.4 70 70 A F E -cd 39 95A 0 24,-2.5 26,-3.0 -2,-0.5 2,-0.5 -0.786 7.0-157.8 -96.6 107.9 6.4 70.2 37.5 71 71 A Q E + d 0 96A 0 -32,-2.2 26,-0.2 -2,-0.7 24,-0.0 -0.744 17.7 170.8 -87.4 125.9 6.0 72.0 40.9 72 72 A V + 0 0 0 24,-2.6 11,-0.2 -2,-0.5 25,-0.2 0.225 16.3 145.5-123.0 11.3 7.3 69.7 43.6 73 73 A G + 0 0 0 23,-0.2 2,-0.3 -33,-0.2 26,-0.1 -0.223 10.8 143.5 -65.4 138.7 7.3 71.7 46.9 74 74 A S - 0 0 20 24,-0.1 6,-0.1 27,-0.0 263,-0.1 -0.943 59.5-100.4-157.8 172.1 6.6 70.2 50.3 75 75 A L S S+ 0 0 8 -2,-0.3 2,-0.4 261,-0.2 475,-0.2 0.150 105.0 68.7 -88.8 18.2 7.8 70.6 53.9 76 76 A N >> - 0 0 11 1,-0.1 4,-1.7 473,-0.1 3,-1.2 -0.896 66.6-159.0-137.1 105.2 10.1 67.5 53.7 77 77 A L H 3> S+ 0 0 10 471,-2.4 4,-2.6 -2,-0.4 5,-0.2 0.776 91.6 63.6 -56.8 -27.2 13.1 67.8 51.4 78 78 A N H 3> S+ 0 0 82 470,-0.4 4,-1.5 1,-0.2 -1,-0.3 0.890 105.1 45.2 -62.7 -41.0 13.3 64.0 51.1 79 79 A D H <> S+ 0 0 46 -3,-1.2 4,-1.7 2,-0.2 -2,-0.2 0.876 111.6 52.6 -69.9 -38.5 9.9 63.9 49.5 80 80 A V H X S+ 0 0 0 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.929 109.9 48.6 -61.1 -46.8 10.8 66.8 47.2 81 81 A M H X S+ 0 0 11 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.845 106.5 56.1 -63.0 -36.3 14.0 65.0 46.1 82 82 A E H X S+ 0 0 74 -4,-1.5 4,-2.0 1,-0.2 -1,-0.2 0.891 109.1 47.5 -64.0 -37.7 12.1 61.9 45.4 83 83 A L H X S+ 0 0 3 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.857 111.1 51.0 -72.2 -34.8 9.8 63.8 43.0 84 84 A V H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 39,-0.3 0.929 111.5 47.1 -66.4 -44.0 12.8 65.5 41.3 85 85 A K H X S+ 0 0 123 -4,-2.7 4,-0.6 2,-0.2 -2,-0.2 0.909 112.3 51.4 -63.5 -40.7 14.5 62.0 40.8 86 86 A F H >< S+ 0 0 43 -4,-2.0 3,-1.0 1,-0.2 -2,-0.2 0.941 111.8 45.4 -60.0 -49.1 11.2 60.7 39.5 87 87 A S H >< S+ 0 0 0 -4,-2.4 3,-1.9 1,-0.2 5,-0.2 0.704 95.0 77.1 -70.8 -21.5 10.8 63.6 37.0 88 88 A N H 3< S+ 0 0 36 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.839 91.3 56.5 -55.8 -32.5 14.4 63.3 35.8 89 89 A E T << S+ 0 0 175 -3,-1.0 2,-0.3 -4,-0.6 -1,-0.3 0.305 99.4 76.4 -84.6 10.0 13.4 60.2 33.8 90 90 A M S < S- 0 0 22 -3,-1.9 2,-1.3 2,-0.0 -24,-0.0 -0.885 82.7-117.5-125.1 153.6 10.7 62.1 31.8 91 91 A D + 0 0 109 -2,-0.3 2,-0.2 -29,-0.1 -23,-0.1 -0.682 58.6 137.5 -94.0 88.3 10.7 64.6 29.0 92 92 A I - 0 0 8 -2,-1.3 -25,-0.2 -5,-0.2 -23,-0.1 -0.746 61.7-111.4-124.3 171.0 9.2 67.8 30.5 93 93 A L S S- 0 0 65 -25,-1.7 32,-0.5 -27,-0.5 2,-0.3 0.861 81.3 -38.7 -74.9 -37.3 10.0 71.5 30.3 94 94 A G E -d 69 0A 0 -26,-1.4 -24,-2.5 30,-0.1 2,-0.4 -0.994 46.0-109.6-174.8 174.3 11.2 72.0 33.8 95 95 A V E -de 70 126A 0 30,-2.6 32,-2.7 -2,-0.3 2,-0.3 -0.922 36.7-176.1-119.9 144.7 10.9 71.4 37.5 96 96 A S E -de 71 127A 1 -26,-3.0 -24,-2.6 -2,-0.4 2,-0.3 -0.939 12.9-177.9-140.1 161.1 9.8 74.1 40.0 97 97 A S E - e 0 128A 0 30,-1.2 32,-1.9 -2,-0.3 2,-0.1 -0.938 21.0-137.0-159.2 139.9 9.2 74.8 43.6 98 98 A H E - e 0 129A 0 -2,-0.3 32,-0.2 1,-0.2 -24,-0.1 -0.445 49.5 -85.7 -81.9 170.5 7.9 77.6 45.8 99 99 A S - 0 0 1 30,-0.5 -1,-0.2 38,-0.2 12,-0.1 -0.138 56.8 -70.4 -74.0 168.4 10.0 78.4 48.9 100 100 A P - 0 0 1 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 -0.313 64.9-167.1 -50.0 147.3 9.7 76.7 52.3 101 101 A Y + 0 0 8 -3,-0.1 2,-2.2 35,-0.1 34,-0.1 -0.779 45.7 33.8-139.0 176.0 6.4 77.8 53.9 102 102 A Y S S+ 0 0 8 32,-0.3 323,-0.1 321,-0.3 289,-0.0 -0.439 91.1 89.9 74.9 -66.2 4.4 77.9 57.2 103 103 A F - 0 0 5 -2,-2.2 3,-0.4 1,-0.1 2,-0.1 -0.444 68.4-152.2 -65.9 120.5 7.3 78.3 59.5 104 104 A P + 0 0 31 0, 0.0 319,-0.1 0, 0.0 32,-0.1 -0.471 69.5 31.2 -86.3 166.8 8.1 81.9 60.1 105 105 A R S S+ 0 0 125 1,-0.2 422,-0.4 31,-0.2 421,-0.1 0.812 72.0 156.8 60.0 32.9 11.5 83.3 60.9 106 106 A L - 0 0 20 -3,-0.4 -1,-0.2 420,-0.1 420,-0.1 -0.742 49.4-106.1 -83.8 138.5 13.6 80.7 59.0 107 107 A P >> - 0 0 20 0, 0.0 3,-2.0 0, 0.0 4,-0.7 -0.337 23.8-116.1 -66.5 149.5 17.0 82.1 58.2 108 108 A E H >> S+ 0 0 103 1,-0.3 4,-2.0 2,-0.2 3,-0.7 0.831 111.9 66.8 -52.5 -38.1 17.6 83.0 54.5 109 109 A K H 3> S+ 0 0 69 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.757 93.5 61.3 -57.2 -25.6 20.4 80.4 54.2 110 110 A F H <> S+ 0 0 2 -3,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.903 104.0 47.8 -66.2 -44.5 17.6 77.7 54.6 111 111 A L H > + 0 0 30 -2,-0.7 4,-2.4 6,-0.3 3,-1.3 -0.632 8.9 173.2-138.7 76.0 4.9 83.7 46.0 132 132 A P H 3> S+ 0 0 35 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.798 77.3 59.2 -54.4 -38.5 5.5 85.9 49.2 133 133 A A H 34 S+ 0 0 77 22,-0.4 258,-0.1 1,-0.2 23,-0.1 0.793 116.7 35.5 -66.1 -24.2 1.9 86.3 50.1 134 134 A A H <4 S+ 0 0 10 -3,-1.3 -32,-0.3 3,-0.1 257,-0.2 0.857 127.7 29.9 -95.1 -41.5 1.7 82.5 50.4 135 135 A T H < S- 0 0 7 -4,-2.4 -33,-0.2 2,-0.2 -2,-0.1 0.757 93.9-125.6 -94.0 -27.2 5.1 81.3 51.8 136 136 A G S < S+ 0 0 60 -4,-1.7 2,-0.4 -5,-0.3 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2,-0.2 5,-0.1 0.811 105.0 55.6 -57.5 -30.7 13.2 74.1 85.2 492 203 B V H > S+ 0 0 2 -3,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.949 110.6 42.5 -66.0 -48.7 13.6 77.8 84.5 493 204 B I H X S+ 0 0 0 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.878 114.9 50.1 -67.4 -37.3 10.0 78.2 83.3 494 205 B V H X S+ 0 0 17 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.873 109.3 53.0 -66.6 -36.1 8.7 76.1 86.2 495 206 B K H X S+ 0 0 75 -4,-1.9 4,-2.9 -5,-0.3 -2,-0.2 0.862 103.6 56.7 -67.8 -37.5 10.8 78.2 88.6 496 207 B Q H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.947 109.0 46.1 -58.0 -48.2 9.2 81.4 87.2 497 208 B R H X S+ 0 0 33 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.915 114.1 47.8 -61.8 -43.3 5.7 80.0 88.1 498 209 B D H X S+ 0 0 66 -4,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.911 111.2 50.3 -65.1 -42.2 6.8 79.0 91.5 499 210 B L H <>S+ 0 0 8 -4,-2.9 5,-2.7 1,-0.2 3,-0.4 0.924 111.4 49.5 -60.1 -44.7 8.5 82.3 92.2 500 211 B I H ><5S+ 0 0 25 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.905 107.0 54.0 -60.9 -41.6 5.3 84.1 91.1 501 212 B K H 3<5S+ 0 0 147 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.781 108.6 50.5 -65.9 -25.4 3.2 81.9 93.4 502 213 B Q T 3<5S- 0 0 120 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.434 121.8-109.7 -88.1 -3.0 5.4 82.9 96.3 503 214 B G T < 5S+ 0 0 57 -3,-1.6 2,-1.4 -4,-0.3 3,-0.3 0.555 78.5 132.8 84.9 8.8 5.0 86.6 95.4 504 215 B K >< + 0 0 107 -5,-2.7 4,-1.4 1,-0.2 3,-0.2 -0.526 15.8 153.4 -93.0 69.5 8.6 87.0 94.1 505 216 B L H > + 0 0 60 -2,-1.4 4,-3.3 1,-0.2 5,-0.3 0.895 65.9 60.8 -64.5 -43.0 7.8 88.8 90.8 506 217 B D H > S+ 0 0 134 -3,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.895 106.6 47.4 -52.4 -42.7 11.1 90.6 90.6 507 218 B D H > S+ 0 0 78 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.883 113.6 47.1 -67.2 -38.6 12.9 87.2 90.5 508 219 B A H X S+ 0 0 0 -4,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.912 112.6 49.6 -69.3 -40.2 10.5 85.8 87.9 509 220 B L H X S+ 0 0 49 -4,-3.3 4,-2.1 1,-0.2 -2,-0.2 0.860 107.0 55.8 -65.8 -36.7 10.8 89.0 85.8 510 221 B R H X S+ 0 0 111 -4,-2.1 4,-1.6 -5,-0.3 -1,-0.2 0.905 106.7 49.9 -61.3 -42.7 14.6 88.7 86.0 511 222 B L H X S+ 0 0 3 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.856 107.3 55.6 -65.4 -33.0 14.4 85.2 84.6 512 223 B Q H X S+ 0 0 3 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.925 102.0 55.7 -64.7 -43.0 12.2 86.6 81.8 513 224 B E H X S+ 0 0 100 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.941 110.1 46.6 -52.7 -49.8 14.9 89.2 80.8 514 225 B L H X S+ 0 0 5 -4,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.916 110.7 51.8 -60.9 -45.2 17.4 86.3 80.4 515 226 B I H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.901 109.2 50.7 -56.6 -43.8 14.9 84.2 78.4 516 227 B N H X S+ 0 0 49 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.838 107.1 53.1 -67.4 -31.6 14.3 87.2 76.0 517 228 B R H X S+ 0 0 160 -4,-1.9 4,-1.5 -5,-0.2 -1,-0.2 0.869 109.3 50.4 -68.8 -36.5 18.1 87.6 75.5 518 229 B L H X S+ 0 0 1 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.931 105.2 56.1 -62.9 -48.3 18.2 83.9 74.5 519 230 B A H X S+ 0 0 1 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.908 105.5 52.4 -52.5 -43.1 15.3 84.4 72.1 520 231 B D H X S+ 0 0 114 -4,-1.7 4,-0.7 1,-0.2 -1,-0.2 0.914 111.2 46.2 -59.9 -44.0 17.4 87.2 70.3 521 232 B I H >< S+ 0 0 22 -4,-1.5 3,-0.6 1,-0.2 4,-0.5 0.905 109.7 54.1 -65.9 -42.5 20.4 84.9 70.0 522 233 B L H >X S+ 0 0 0 -4,-2.7 3,-1.4 1,-0.2 4,-1.3 0.852 92.7 71.6 -62.6 -38.4 18.4 81.9 68.7 523 234 B R H >< S+ 0 0 98 -4,-1.8 3,-0.6 1,-0.3 -1,-0.2 0.861 93.0 56.7 -41.7 -49.0 16.7 83.9 65.8 524 235 B K T << S+ 0 0 111 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.771 113.2 38.7 -59.1 -31.3 20.0 84.0 63.8 525 236 B Y T <4 S- 0 0 17 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.601 126.7 -88.6 -94.9 -15.0 20.4 80.2 63.8 526 237 B G S+ 0 0 26 -422,-0.4 4,-1.6 -4,-0.2 -4,-0.1 0.883 105.6 44.2 -53.4 -48.9 14.9 78.9 66.6 528 239 B I H > S+ 0 0 23 1,-0.2 4,-1.1 2,-0.2 3,-0.3 0.953 115.1 48.7 -66.6 -46.3 13.6 75.3 66.1 529 240 B S H > S+ 0 0 1 1,-0.2 4,-0.9 2,-0.2 3,-0.5 0.892 109.4 53.5 -59.2 -41.0 16.9 74.0 64.8 530 241 B A H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 3,-0.3 0.843 98.9 64.6 -63.4 -33.9 18.8 75.7 67.7 531 242 B I H X S+ 0 0 0 -4,-1.6 4,-2.4 -3,-0.3 -1,-0.2 0.873 95.2 57.3 -58.4 -40.2 16.5 73.9 70.2 532 243 B Y H X S+ 0 0 6 -4,-1.1 4,-1.2 -3,-0.5 11,-0.4 0.891 109.7 45.2 -58.8 -40.9 17.8 70.5 69.2 533 244 B V H X S+ 0 0 27 -4,-0.9 4,-2.0 -3,-0.3 -1,-0.2 0.885 113.6 49.3 -70.7 -38.8 21.3 71.5 70.0 534 245 B L H X S+ 0 0 0 -4,-2.0 4,-3.0 2,-0.2 5,-0.4 0.794 101.8 61.6 -72.8 -30.1 20.3 73.1 73.3 535 246 B V H X>S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.5 0.940 108.4 44.4 -60.8 -43.2 18.3 70.1 74.5 536 247 B N H X5S+ 0 0 74 -4,-1.2 4,-1.9 3,-0.2 -2,-0.2 0.958 116.3 47.7 -64.2 -50.2 21.6 68.1 74.4 537 248 B E H <5S+ 0 0 61 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.956 123.6 29.2 -49.5 -63.0 23.5 70.9 76.1 538 249 B F H <5S+ 0 0 29 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.826 130.3 33.6 -74.9 -36.0 21.1 71.6 78.9 539 250 B Q H <5S- 0 0 24 -4,-2.5 -3,-0.2 -5,-0.4 -2,-0.2 0.637 94.7-127.1-102.4 -16.9 19.4 68.2 79.4 540 251 B G S < - 0 0 5 4,-0.1 3,-1.8 -472,-0.1 4,-0.1 -0.953 47.1 -76.8-116.4 124.0 14.3 67.7 59.2 548 259 B P T 3 S+ 0 0 37 0, 0.0 -471,-2.4 0, 0.0 -470,-0.4 -0.200 119.1 45.2 -49.2 140.8 15.1 69.9 56.1 549 260 B P T 3 S+ 0 0 0 0, 0.0 2,-1.5 0, 0.0 -435,-0.1 -0.979 118.6 58.6 -63.2 -6.1 13.8 72.5 55.0 550 261 B I S < S- 0 0 1 -3,-1.8 -24,-0.0 -475,-0.2 -475,-0.0 -0.737 98.5-153.0 -89.0 85.8 14.2 73.0 58.8 551 262 B F - 0 0 25 -2,-1.5 -4,-0.1 -4,-0.1 -22,-0.1 -0.342 8.4-120.1 -68.6 138.0 17.9 72.5 58.5 552 263 B P - 0 0 34 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.386 36.6-100.3 -68.2 153.5 20.0 71.2 61.3 553 264 B L - 0 0 17 -24,-0.3 2,-0.1 1,-0.1 -27,-0.0 -0.513 38.5-119.6 -71.0 143.6 22.8 73.5 62.6 554 265 B T > - 0 0 56 -2,-0.2 4,-2.8 1,-0.1 5,-0.2 -0.321 30.4-102.0 -74.0 168.8 26.3 72.5 61.2 555 266 B D H > S+ 0 0 135 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.878 126.0 50.9 -61.2 -35.1 28.9 71.6 63.8 556 267 B E H > S+ 0 0 141 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.927 111.4 46.8 -66.4 -46.3 30.4 75.1 63.3 557 268 B E H > S+ 0 0 34 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.911 111.7 51.1 -61.8 -43.8 27.1 76.8 63.9 558 269 B A H X S+ 0 0 12 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.912 111.2 47.0 -61.5 -43.8 26.3 74.6 67.0 559 270 B L H X S+ 0 0 98 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.876 112.7 50.6 -67.6 -36.4 29.7 75.5 68.5 560 271 B S H X S+ 0 0 42 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.907 110.1 49.8 -66.6 -41.6 29.1 79.1 67.7 561 272 B L H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 5,-0.2 0.938 108.8 52.4 -60.7 -48.9 25.6 79.0 69.3 562 273 B K H X S+ 0 0 67 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.834 110.4 47.2 -59.2 -38.1 27.0 77.4 72.5 563 274 B R H < S+ 0 0 156 -4,-1.6 3,-0.3 2,-0.2 -1,-0.2 0.896 110.9 52.3 -69.9 -39.3 29.7 80.1 73.0 564 275 B E H < S+ 0 0 74 -4,-1.9 4,-0.3 1,-0.2 -2,-0.2 0.853 114.7 40.0 -67.7 -36.2 27.2 82.9 72.4 565 276 B I H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 3,-0.3 0.572 90.2 94.9 -88.8 -9.8 24.7 81.6 75.0 566 277 B E H X S+ 0 0 62 -4,-0.8 4,-1.9 -3,-0.3 5,-0.2 0.880 82.6 49.6 -52.0 -49.7 27.3 80.6 77.6 567 278 B P H > S+ 0 0 72 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.920 114.7 46.1 -56.8 -41.2 27.2 83.8 79.6 568 279 B L H > S+ 0 0 11 -4,-0.3 4,-1.9 -3,-0.3 -2,-0.2 0.838 107.4 57.7 -67.5 -35.0 23.4 83.6 79.8 569 280 B K H X S+ 0 0 29 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.867 106.5 49.9 -63.1 -36.1 23.6 80.0 80.7 570 281 B R H X S+ 0 0 171 -4,-1.9 4,-0.7 2,-0.2 -2,-0.2 0.922 109.8 48.3 -68.0 -45.8 25.7 80.9 83.7 571 282 B K H X S+ 0 0 95 -4,-1.7 4,-1.1 1,-0.2 -1,-0.2 0.846 114.6 48.9 -63.8 -33.0 23.3 83.6 84.9 572 283 B I H >X S+ 0 0 6 -4,-1.9 4,-1.2 1,-0.2 3,-0.6 0.952 109.7 48.1 -68.9 -52.8 20.5 81.1 84.5 573 284 B Q H 3< S+ 0 0 101 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.521 110.0 56.3 -70.0 -4.2 22.1 78.2 86.4 574 285 B E H 3< S+ 0 0 130 -4,-0.7 3,-0.2 -3,-0.2 -1,-0.2 0.769 112.6 38.0 -92.9 -35.8 22.9 80.6 89.2 575 286 B L H << S+ 0 0 69 -4,-1.1 2,-0.3 -3,-0.6 -2,-0.2 0.512 121.0 48.7 -91.5 -8.0 19.3 81.7 89.7 576 287 B V < 0 0 18 -4,-1.2 -1,-0.2 -5,-0.1 -84,-0.1 -0.708 360.0 360.0-135.7 80.7 17.9 78.2 89.1 577 288 B H 0 0 221 -2,-0.3 -2,-0.1 -3,-0.2 -1,-0.1 0.792 360.0 360.0 -74.7 360.0 19.9 75.7 91.2