==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 19-JUL-04 1W3T . COMPND 2 MOLECULE: 2-KETO-3-DEOXY GLUCONATE ALDOLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS SOLFATARICUS; . AUTHOR A.THEODOSSIS,H.WALDEN,E.J.WESTWICK,H.CONNARIS,H.J.LAMBLE,D.W . 1172 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42162.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 871 74.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 151 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 . 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 . 84 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 109 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 468 39.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.0 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 4 0 0 8 0 5 8 7 0 0 0 0 1 6 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 17 7 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 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 2 A P 0 0 54 0, 0.0 192,-0.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 166.5 -23.8 56.8 26.9 2 3 A E E -a 193 0A 36 190,-1.9 192,-1.9 2,-0.0 2,-0.5 -0.893 360.0-134.2-132.6 153.8 -24.3 57.6 23.2 3 4 A I E -a 194 0A 0 -2,-0.3 32,-2.3 30,-0.3 33,-0.8 -0.981 27.1-171.0-104.2 122.8 -22.7 56.7 19.9 4 5 A I E -ab 195 36A 0 190,-2.7 192,-1.7 -2,-0.5 33,-0.2 -0.960 13.3-141.2-111.7 135.1 -22.3 59.9 17.8 5 6 A T E - b 0 37A 0 31,-2.3 33,-3.1 -2,-0.4 2,-1.4 -0.869 5.8-148.1 -99.6 123.8 -21.2 59.6 14.1 6 7 A P E - b 0 38A 1 0, 0.0 33,-0.2 0, 0.0 194,-0.1 -0.773 41.9-135.0 -81.6 95.0 -18.7 62.1 12.7 7 8 A I - 0 0 2 -2,-1.4 33,-0.4 31,-1.1 34,-0.3 -0.304 6.2-118.0 -67.8 136.6 -20.5 61.7 9.3 8 9 A I - 0 0 0 189,-0.1 36,-0.3 36,-0.1 -1,-0.1 -0.358 20.9-130.6 -62.9 141.5 -18.6 61.3 6.1 9 10 A T - 0 0 0 34,-0.4 2,-0.3 -2,-0.1 251,-0.1 -0.923 20.0-146.6 -95.2 116.3 -19.0 63.9 3.5 10 11 A P - 0 0 0 0, 0.0 8,-3.0 0, 0.0 2,-0.4 -0.676 14.7-160.3 -82.9 135.1 -19.8 62.3 0.1 11 12 A F B -Ij 17 257B 0 247,-1.9 247,-2.8 245,-0.6 6,-0.3 -0.886 12.6-124.5-115.4 145.9 -18.3 64.2 -2.9 12 13 A T > - 0 0 36 4,-3.3 3,-1.9 -2,-0.4 6,-0.1 -0.214 39.6 -91.9 -72.9 175.8 -19.4 63.9 -6.5 13 14 A K T 3 S+ 0 0 184 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.837 129.0 50.4 -59.9 -36.6 -17.1 63.1 -9.4 14 15 A D T 3 S- 0 0 113 2,-0.1 -1,-0.3 1,-0.0 -2,-0.1 0.015 123.8-101.8 -96.2 27.7 -16.4 66.8 -9.9 15 16 A N S < S+ 0 0 18 -3,-1.9 2,-0.3 1,-0.2 -2,-0.1 0.819 78.6 126.0 67.8 33.9 -15.6 67.5 -6.2 16 17 A R S S- 0 0 160 37,-0.0 -4,-3.3 244,-0.0 2,-0.3 -0.832 70.8 -89.6-108.3 165.4 -18.9 69.0 -5.0 17 18 A I B -I 11 0B 10 -2,-0.3 2,-1.3 -6,-0.3 -6,-0.3 -0.571 32.2-134.8 -73.9 129.1 -20.8 67.7 -2.0 18 19 A D > - 0 0 32 -8,-3.0 4,-2.3 -2,-0.3 5,-0.2 -0.705 24.3-175.9 -85.4 93.2 -23.4 65.1 -2.9 19 20 A K H > S+ 0 0 98 -2,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.850 78.2 50.0 -63.1 -32.7 -26.3 66.3 -0.9 20 21 A E H > S+ 0 0 119 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.906 110.4 47.7 -81.2 -41.2 -28.6 63.4 -1.7 21 22 A K H > S+ 0 0 56 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.887 110.8 54.1 -61.0 -41.6 -26.1 60.7 -0.9 22 23 A L H X S+ 0 0 0 -4,-2.3 4,-3.3 2,-0.2 -2,-0.2 0.919 107.6 49.7 -56.2 -47.0 -25.4 62.5 2.4 23 24 A K H X S+ 0 0 44 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.917 109.7 50.8 -62.0 -43.2 -29.1 62.5 3.3 24 25 A I H X S+ 0 0 92 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.894 114.3 45.3 -57.4 -44.8 -29.4 58.8 2.6 25 26 A H H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.956 111.9 49.8 -65.3 -51.8 -26.4 58.2 4.8 26 27 A A H X S+ 0 0 0 -4,-3.3 4,-2.2 1,-0.2 -2,-0.2 0.895 111.2 51.1 -56.0 -39.4 -27.6 60.4 7.6 27 28 A E H X S+ 0 0 86 -4,-2.3 4,-2.8 -5,-0.2 -1,-0.2 0.922 109.0 49.1 -70.2 -43.7 -31.1 58.7 7.6 28 29 A N H X S+ 0 0 28 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.893 109.8 52.1 -59.6 -43.4 -29.7 55.2 7.8 29 30 A L H <>S+ 0 0 0 -4,-2.2 5,-2.3 2,-0.2 3,-0.3 0.961 112.7 45.3 -58.0 -51.0 -27.4 56.1 10.7 30 31 A I H ><5S+ 0 0 51 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.928 112.5 50.5 -60.9 -44.9 -30.3 57.6 12.6 31 32 A R H 3<5S+ 0 0 191 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.796 106.8 56.6 -64.3 -23.8 -32.6 54.6 11.8 32 33 A K T 3<5S- 0 0 74 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.344 128.5 -92.7 -93.7 8.2 -29.9 52.2 13.0 33 34 A G T < 5 + 0 0 34 -3,-1.6 -30,-0.3 1,-0.3 2,-0.2 0.534 69.3 152.5 104.6 8.1 -29.7 53.9 16.5 34 35 A I < - 0 0 6 -5,-2.3 -1,-0.3 -6,-0.2 -30,-0.2 -0.544 35.5-148.8 -68.5 137.1 -26.9 56.5 16.2 35 36 A D - 0 0 54 -32,-2.3 2,-0.3 -2,-0.2 -31,-0.2 0.868 66.1 -4.6 -77.4 -39.7 -27.8 59.2 18.7 36 37 A K E -b 4 0A 30 -33,-0.8 -31,-2.3 -7,-0.0 2,-0.5 -0.960 63.0-125.5-151.3 164.6 -26.3 62.3 17.1 37 38 A L E -bc 5 68A 0 30,-2.7 32,-2.7 -2,-0.3 2,-0.7 -0.974 11.7-150.1-123.2 125.2 -24.4 63.3 14.0 38 39 A F E > -bc 6 69A 5 -33,-3.1 -31,-1.1 -2,-0.5 3,-0.5 -0.872 23.6-157.6 -95.0 113.2 -21.1 65.3 14.2 39 40 A V E 3 + c 0 70A 0 30,-2.8 32,-2.4 -2,-0.7 -31,-0.1 -0.740 65.2 12.7-102.1 138.1 -21.0 67.2 11.0 40 41 A N T 3 S+ 0 0 0 -33,-0.4 -1,-0.2 -2,-0.3 9,-0.1 0.804 89.4 140.1 68.8 29.4 -17.7 68.7 9.4 41 42 A G S < >S- 0 0 0 -3,-0.5 5,-3.1 -34,-0.3 3,-0.2 -0.154 73.8 -79.9 -84.6-168.8 -15.5 66.7 11.7 42 43 A T T > 5S+ 0 0 9 1,-0.2 3,-2.1 3,-0.2 943,-0.0 0.917 132.9 50.8 -60.7 -46.9 -12.2 65.0 10.7 43 44 A T T 3 5S+ 0 0 11 1,-0.3 -34,-0.4 2,-0.1 -1,-0.2 0.789 109.0 52.2 -62.5 -33.9 -14.0 62.0 9.2 44 45 A G T 3 5S- 0 0 0 -36,-0.3 -1,-0.3 -3,-0.2 -2,-0.2 0.206 116.6-118.3 -77.5 4.1 -16.2 64.5 7.2 45 46 A L T X 5 + 0 0 0 -3,-2.1 3,-1.8 1,-0.1 4,-0.4 0.827 52.1 167.1 56.6 36.4 -13.0 66.2 6.0 46 47 A G G > - 0 0 40 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.270 38.6 -99.4 -66.1 164.1 -14.9 76.1 2.7 51 52 A P H > S+ 0 0 25 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.909 126.6 54.2 -51.6 -43.6 -17.2 77.8 5.1 52 53 A E H > S+ 0 0 103 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.887 109.0 48.4 -60.0 -41.3 -20.0 77.7 2.5 53 54 A E H > S+ 0 0 28 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.895 107.3 54.5 -68.6 -37.2 -19.5 73.9 2.1 54 55 A K H X S+ 0 0 11 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.882 109.9 48.8 -61.6 -37.9 -19.6 73.5 5.9 55 56 A L H X S+ 0 0 27 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.922 107.6 53.9 -65.4 -40.3 -22.9 75.3 5.8 56 57 A E H X S+ 0 0 43 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.864 106.3 53.2 -60.0 -41.8 -24.2 73.0 2.9 57 58 A N H X S+ 0 0 1 -4,-2.1 4,-2.6 2,-0.2 5,-0.3 0.893 110.1 47.3 -60.1 -42.5 -23.4 69.9 5.0 58 59 A L H X S+ 0 0 0 -4,-1.4 4,-2.9 2,-0.2 -2,-0.2 0.968 112.1 48.5 -66.7 -50.3 -25.5 71.2 7.9 59 60 A K H X S+ 0 0 120 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.917 113.9 48.0 -55.5 -46.5 -28.4 72.2 5.6 60 61 A A H >X S+ 0 0 6 -4,-2.7 3,-0.6 2,-0.2 4,-0.6 0.933 115.5 41.5 -60.8 -49.4 -28.4 68.7 4.0 61 62 A V H >X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 3,-1.4 0.882 109.0 62.0 -68.5 -33.8 -28.1 66.7 7.3 62 63 A Y H 3< S+ 0 0 74 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.795 91.8 64.6 -63.4 -25.9 -30.7 69.0 8.8 63 64 A D H << S+ 0 0 115 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.823 113.5 35.5 -60.6 -28.6 -33.3 67.9 6.2 64 65 A V H << S- 0 0 48 -3,-1.4 2,-0.3 -4,-0.6 -2,-0.2 0.864 131.0 -8.1 -94.9 -42.0 -33.0 64.5 7.8 65 66 A T < - 0 0 17 -4,-2.6 -1,-0.3 1,-0.1 -38,-0.0 -0.990 38.8-144.2-154.2 152.8 -32.5 65.2 11.5 66 67 A N S S+ 0 0 63 -2,-0.3 2,-2.4 -3,-0.1 27,-0.5 0.349 75.4 106.5 -97.4 3.5 -31.9 68.0 14.0 67 68 A K + 0 0 100 25,-0.2 -30,-2.7 26,-0.1 2,-0.4 -0.434 58.5 138.1 -75.5 62.8 -29.7 65.6 16.1 68 69 A I E -c 37 0A 0 -2,-2.4 26,-1.6 -32,-0.2 25,-1.5 -0.929 49.1-163.5-124.7 134.6 -26.6 67.6 14.9 69 70 A I E -cd 38 94A 4 -32,-2.7 -30,-2.8 -2,-0.4 2,-0.7 -0.983 27.7-148.6-109.0 124.9 -23.4 68.9 16.4 70 71 A F E -cd 39 95A 0 24,-2.7 26,-2.5 -2,-0.5 2,-0.4 -0.808 2.2-150.5-105.5 112.0 -22.2 71.4 13.8 71 72 A Q E + d 0 96A 0 -32,-2.4 26,-0.2 -2,-0.7 24,-0.0 -0.671 25.2 163.3 -86.3 129.0 -18.4 71.8 13.5 72 73 A V + 0 0 2 24,-3.0 11,-0.2 -2,-0.4 25,-0.2 0.332 24.4 127.9-128.9 1.5 -17.4 75.4 12.5 73 74 A G + 0 0 2 23,-0.4 2,-0.3 10,-0.1 26,-0.1 -0.133 20.7 128.9 -67.9 161.3 -13.7 75.9 13.2 74 75 A G - 0 0 10 24,-0.2 856,-0.1 27,-0.0 6,-0.1 -0.978 65.9 -77.6 176.3-169.5 -10.9 77.0 11.0 75 76 A L S S+ 0 0 8 -2,-0.3 2,-0.5 854,-0.2 1070,-0.2 0.293 110.0 69.5 -97.4 7.2 -8.0 79.5 10.5 76 77 A N > - 0 0 25 1,-0.1 4,-1.6 1068,-0.1 3,-0.5 -0.914 65.1-168.6-123.0 97.6 -10.2 82.4 9.7 77 78 A L H > S+ 0 0 8 1066,-2.2 4,-2.6 -2,-0.5 5,-0.3 0.867 83.6 62.0 -56.6 -34.5 -12.0 83.3 12.9 78 79 A D H > S+ 0 0 83 1065,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.910 106.3 47.6 -57.3 -44.1 -14.4 85.7 11.1 79 80 A D H > S+ 0 0 45 -3,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.880 110.8 49.9 -63.5 -40.3 -15.7 82.8 9.1 80 81 A A H X S+ 0 0 2 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.884 112.2 47.8 -64.4 -41.7 -16.1 80.5 12.2 81 82 A I H X S+ 0 0 30 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.921 110.6 53.3 -64.5 -43.8 -18.0 83.3 14.0 82 83 A R H X S+ 0 0 89 -4,-2.3 4,-2.6 -5,-0.3 -2,-0.2 0.918 111.4 45.2 -58.5 -44.5 -20.2 83.7 10.8 83 84 A L H X S+ 0 0 2 -4,-2.4 4,-1.3 2,-0.2 -1,-0.2 0.909 110.5 53.6 -64.8 -43.1 -21.0 80.0 10.8 84 85 A A H < S+ 0 0 0 -4,-2.5 3,-0.4 2,-0.2 -2,-0.2 0.934 111.7 45.7 -56.4 -44.5 -21.7 80.0 14.5 85 86 A K H >< S+ 0 0 116 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.925 108.2 56.1 -66.8 -45.0 -24.2 82.8 14.0 86 87 A L H >< S+ 0 0 61 -4,-2.6 3,-1.1 1,-0.3 -1,-0.2 0.729 93.1 70.3 -57.6 -26.2 -25.9 81.2 11.0 87 88 A S G >< S+ 0 0 0 -4,-1.3 3,-1.8 -3,-0.4 5,-0.3 0.546 74.0 90.6 -71.6 -5.0 -26.6 78.1 13.0 88 89 A K G < S+ 0 0 130 -3,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.822 81.5 54.8 -62.0 -29.9 -29.2 80.1 15.0 89 90 A D G < S+ 0 0 116 -3,-1.1 2,-0.5 -4,-0.2 -1,-0.3 0.353 95.4 80.3 -88.6 11.3 -32.0 79.2 12.6 90 91 A F S < S- 0 0 25 -3,-1.8 2,-1.8 2,-0.0 -24,-0.0 -0.972 75.6-141.7-117.4 127.2 -31.3 75.5 13.1 91 92 A D + 0 0 112 -2,-0.5 2,-0.1 -29,-0.1 -23,-0.1 -0.552 51.6 149.0 -83.7 72.3 -32.7 73.8 16.2 92 93 A I - 0 0 12 -2,-1.8 -25,-0.2 -5,-0.3 -23,-0.1 -0.428 60.3-109.2-105.8 173.8 -29.6 71.6 16.6 93 94 A V S S- 0 0 31 -25,-1.5 2,-0.3 -27,-0.5 -24,-0.2 0.893 80.4 -55.0 -70.8 -40.9 -27.8 70.1 19.6 94 95 A G E -d 69 0A 0 -26,-1.6 -24,-2.7 30,-0.1 -1,-0.3 -0.984 44.1-103.0 178.7 170.0 -24.7 72.3 19.5 95 96 A I E -de 70 126A 0 30,-2.5 32,-2.4 -2,-0.3 2,-0.3 -0.720 34.9-165.6-105.3 169.5 -21.8 73.8 17.5 96 97 A A E -de 71 127A 0 -26,-2.5 -24,-3.0 -2,-0.3 -23,-0.4 -0.971 10.8-166.3-148.7 160.5 -18.2 72.6 17.8 97 98 A S E - e 0 128A 0 30,-1.5 32,-2.6 -2,-0.3 2,-0.2 -0.976 14.1-143.8-145.9 139.9 -14.6 73.6 17.0 98 99 A Y E - e 0 129A 0 -2,-0.3 -24,-0.2 30,-0.2 32,-0.2 -0.506 49.1 -85.2 -76.9 166.4 -11.3 71.9 17.0 99 100 A A - 0 0 1 30,-0.6 2,-0.2 -2,-0.2 -1,-0.2 -0.305 58.6 -79.9 -69.8 155.5 -8.3 74.1 18.0 100 101 A P - 0 0 0 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 -0.466 62.6-152.3 -56.5 129.9 -6.7 76.2 15.3 101 102 A Y + 0 0 15 -2,-0.2 2,-2.4 -3,-0.1 34,-0.2 -0.322 56.4 33.2-105.3-174.8 -4.5 73.8 13.5 102 103 A Y S S+ 0 0 5 32,-0.5 916,-0.1 914,-0.2 -1,-0.1 -0.414 89.0 92.3 69.7 -67.7 -1.2 73.9 11.4 103 104 A Y S S- 0 0 1 -2,-2.4 3,-0.4 1,-0.1 2,-0.1 -0.397 70.6-143.7 -69.5 121.2 0.6 76.7 13.3 104 105 A P + 0 0 25 0, 0.0 33,-0.1 0, 0.0 -1,-0.1 -0.405 70.0 21.4 -79.4 159.9 2.8 75.3 16.1 105 106 A R + 0 0 174 31,-0.4 2,-0.4 1,-0.2 1017,-0.2 0.868 69.0 168.8 58.7 43.6 3.3 76.8 19.5 106 107 A M - 0 0 25 -3,-0.4 -1,-0.2 -6,-0.1 1015,-0.1 -0.731 41.4-106.6 -80.4 140.3 0.3 79.1 19.7 107 108 A S > - 0 0 36 -2,-0.4 4,-1.9 1013,-0.2 5,-0.2 -0.281 15.9-118.3 -71.6 154.4 0.1 80.4 23.3 108 109 A E H > S+ 0 0 101 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.889 115.9 59.2 -53.2 -40.7 -2.6 79.2 25.7 109 110 A K H > S+ 0 0 104 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.926 106.6 44.7 -58.0 -46.8 -3.8 82.8 25.8 110 111 A H H > S+ 0 0 10 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.868 113.6 50.3 -65.6 -35.1 -4.5 82.9 22.1 111 112 A L H X S+ 0 0 11 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.899 111.1 49.0 -70.8 -41.9 -6.2 79.4 22.1 112 113 A V H X S+ 0 0 11 -4,-2.9 4,-2.8 1,-0.2 5,-0.3 0.925 110.6 50.5 -63.6 -43.5 -8.4 80.5 25.0 113 114 A K H X S+ 0 0 108 -4,-2.3 4,-2.4 -5,-0.3 -2,-0.2 0.929 107.7 54.7 -64.4 -40.6 -9.3 83.7 23.2 114 115 A Y H X S+ 0 0 0 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.960 113.8 39.2 -54.7 -51.2 -10.2 81.7 20.1 115 116 A F H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.890 113.8 53.7 -73.4 -36.6 -12.6 79.4 21.9 116 117 A K H X S+ 0 0 82 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.903 106.0 55.2 -63.7 -34.6 -14.1 82.1 24.1 117 118 A T H X S+ 0 0 26 -4,-2.4 4,-1.1 -5,-0.3 -1,-0.2 0.904 108.0 48.2 -63.6 -39.9 -14.8 84.2 21.1 118 119 A L H X S+ 0 0 1 -4,-1.6 4,-0.6 1,-0.2 3,-0.5 0.923 111.3 49.8 -64.4 -46.1 -16.8 81.3 19.6 119 120 A a H >< S+ 0 0 25 -4,-2.3 3,-0.8 1,-0.2 -2,-0.2 0.869 105.3 58.2 -59.6 -37.2 -18.8 80.8 22.8 120 121 A E H 3< S+ 0 0 156 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.790 115.1 35.4 -69.2 -26.2 -19.6 84.5 23.0 121 122 A V H 3< S+ 0 0 40 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.404 91.5 114.7-101.6 1.5 -21.3 84.5 19.6 122 123 A S << - 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0 0 5 -5,-1.8 -1,-0.2 -6,-0.2 -15,-0.1 -0.373 61.3-114.0 -88.9 171.3 23.9 74.2 1.6 1074 193 D D - 0 0 42 -17,-2.5 -190,-2.0 1,-0.2 2,-0.3 0.581 62.8 -80.6 -93.5 -6.5 22.0 76.7 -0.7 1075 194 D G E -el 8841058G 0 -18,-0.6 -16,-2.3 -192,-0.3 2,-0.4 -0.932 44.1 -71.5 144.8-166.4 20.6 79.2 1.8 1076 195 D N E -el 8851059G 2 -192,-1.9 -190,-2.9 -2,-0.3 2,-0.9 -0.985 12.0-150.9-135.4 132.9 17.8 80.1 4.3 1077 196 D V E -e 886 0G 4 -18,-2.5 2,-0.6 -2,-0.4 -190,-0.2 -0.936 41.0-171.6 -99.8 100.1 14.2 80.9 4.0 1078 197 D A > - 0 0 0 -192,-2.2 3,-1.6 -2,-0.9 4,-0.2 -0.896 32.4-162.2-116.4 110.6 14.3 83.0 7.1 1079 198 D A G > S+ 0 0 23 -2,-0.6 3,-2.1 -19,-0.4 4,-0.3 0.865 94.6 60.8 -52.2 -42.2 11.3 84.5 8.8 1080 199 D G G >> S+ 0 0 0 1,-0.3 4,-2.4 2,-0.2 3,-0.7 0.619 84.8 76.5 -65.9 -14.6 13.5 87.0 10.7 1081 200 D S G <4 S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.653 82.0 71.5 -69.6 -14.4 14.7 88.4 7.4 1082 201 D N G <4 S+ 0 0 0 -3,-2.1 -1,-0.2 -4,-0.2 -2,-0.2 0.894 116.0 18.2 -61.5 -41.0 11.3 90.2 7.4 1083 202 D Y T <4 S+ 0 0 1 -3,-0.7 -2,-0.2 -4,-0.3 -1,-0.1 0.619 139.1 31.6-109.7 -21.1 12.4 92.6 10.2 1084 203 D L X + 0 0 0 -4,-2.4 4,-2.0 1,-0.1 3,-0.3 -0.391 63.4 147.4-131.6 57.0 16.2 92.3 10.2 1085 204 D P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.863 74.6 60.5 -58.2 -31.7 17.1 91.6 6.5 1086 205 D E H > S+ 0 0 31 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.847 106.1 46.2 -62.2 -45.4 20.3 93.6 7.1 1087 206 D V H > S+ 0 0 0 -3,-0.3 4,-2.9 2,-0.2 5,-0.2 0.949 111.6 48.6 -62.3 -52.5 21.4 91.1 9.7 1088 207 D T H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.898 112.7 48.8 -64.5 -37.8 20.6 87.9 7.8 1089 208 D V H X S+ 0 0 32 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.907 112.8 48.0 -63.4 -42.1 22.4 89.2 4.7 1090 209 D T H X S+ 0 0 35 -4,-1.8 4,-3.0 2,-0.2 5,-0.2 0.903 108.4 53.8 -68.1 -39.4 25.5 90.1 6.7 1091 210 D I H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.965 111.9 45.7 -58.4 -48.4 25.6 86.8 8.5 1092 211 D K H X S+ 0 0 26 -4,-1.9 4,-2.5 -5,-0.2 -2,-0.2 0.943 112.9 50.0 -62.5 -45.4 25.6 85.0 5.1 1093 212 D K H X S+ 0 0 103 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.935 110.8 49.0 -58.7 -46.6 28.2 87.4 3.7 1094 213 D L H <>S+ 0 0 11 -4,-3.0 5,-2.6 1,-0.2 4,-0.2 0.936 111.6 49.3 -57.0 -46.9 30.6 86.9 6.7 1095 214 D A H ><5S+ 0 0 2 -4,-2.4 3,-1.1 -5,-0.2 -1,-0.2 0.875 109.9 51.7 -62.3 -37.7 30.3 83.1 6.5 1096 215 D M H 3<5S+ 0 0 98 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.896 106.2 52.6 -66.7 -38.2 31.0 83.2 2.8 1097 216 D E T 3<5S- 0 0 94 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.489 120.0-116.7 -72.3 -1.7 34.2 85.3 3.4 1098 217 D R T < 5S+ 0 0 84 -3,-1.1 2,-1.3 -4,-0.2 3,-0.2 0.738 72.4 139.2 66.4 25.4 35.1 82.4 5.9 1099 218 D K >< + 0 0 96 -5,-2.6 4,-2.9 1,-0.2 5,-0.2 -0.616 20.5 162.3 -86.8 70.7 34.9 84.9 8.8 1100 219 D I H > + 0 0 15 -2,-1.3 4,-3.0 1,-0.2 5,-0.2 0.910 65.7 52.9 -71.3 -37.6 33.2 82.2 10.9 1101 220 D D H > S+ 0 0 133 -3,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.884 114.3 43.7 -59.9 -37.2 33.9 83.7 14.3 1102 221 D E H > S+ 0 0 106 2,-0.2 4,-2.0 -3,-0.2 5,-0.2 0.884 112.7 52.0 -75.0 -43.2 32.4 87.0 13.1 1103 222 D A H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 -2,-0.2 0.925 111.4 47.6 -58.2 -45.9 29.5 85.3 11.4 1104 223 D L H X S+ 0 0 11 -4,-3.0 4,-2.9 2,-0.2 5,-0.2 0.897 107.0 56.5 -63.0 -40.8 28.7 83.4 14.6 1105 224 D K H X S+ 0 0 103 -4,-1.9 4,-1.4 -5,-0.2 -1,-0.2 0.930 114.7 38.7 -56.1 -42.9 28.9 86.5 16.8 1106 225 D L H X S+ 0 0 7 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.906 113.7 55.4 -78.0 -39.0 26.2 88.2 14.6 1107 226 D Q H X S+ 0 0 2 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.911 106.1 52.5 -54.3 -42.4 24.2 84.9 14.2 1108 227 D F H X S+ 0 0 29 -4,-2.9 4,-1.1 2,-0.2 -1,-0.2 0.868 108.8 48.8 -70.0 -35.2 24.1 84.6 18.0 1109 228 D L H X S+ 0 0 11 -4,-1.4 4,-1.2 -5,-0.2 3,-0.4 0.927 110.7 50.8 -65.4 -41.7 22.7 88.2 18.3 1110 229 D H H >X S+ 0 0 1 -4,-2.7 4,-2.5 1,-0.2 3,-0.5 0.914 105.2 58.4 -58.6 -39.4 20.1 87.4 15.7 1111 230 D D H 3X S+ 0 0 3 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.860 100.7 55.9 -58.1 -36.9 19.2 84.2 17.7 1112 231 D E H 3X S+ 0 0 71 -4,-1.1 4,-1.9 -3,-0.4 -1,-0.2 0.863 107.0 48.8 -66.4 -34.4 18.4 86.4 20.7 1113 232 D V H X S+ 0 0 6 -4,-1.9 3,-1.1 1,-0.2 4,-0.5 0.914 106.0 56.4 -59.9 -43.8 12.4 87.1 22.0 1117 236 D S H 3< S+ 0 0 2 -4,-2.6 4,-0.5 1,-0.3 8,-0.4 0.796 102.7 56.6 -58.6 -28.6 9.9 86.9 19.1 1118 237 D R H 3< S+ 0 0 88 -4,-1.2 3,-0.3 -3,-0.3 -1,-0.3 0.733 84.3 82.9 -77.0 -21.8 8.8 83.5 20.4 1119 238 D I H << S+ 0 0 84 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.1 0.880 110.3 18.0 -51.2 -48.0 7.9 84.7 23.9 1120 239 D F S < S- 0 0 33 -4,-0.5 -1,-0.2 -3,-0.3 -1013,-0.2 0.435 138.3 -60.8-104.2 3.8 4.4 85.9 22.9 1121 240 D G > - 0 0 14 -4,-0.5 4,-2.8 -3,-0.3 3,-0.5 0.332 42.3-133.7 117.6 110.8 4.1 84.0 19.6 1122 241 D S H > S+ 0 0 41 1,-0.2 4,-2.4 -4,-0.2 5,-0.2 0.845 102.7 57.5 -65.1 -38.4 6.5 84.6 16.7 1123 242 D L H 4 S+ 0 0 21 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.871 116.1 37.9 -64.1 -35.1 3.9 84.9 13.9 1124 243 D S H >> S+ 0 0 4 -3,-0.5 4,-1.0 -7,-0.1 3,-0.9 0.887 115.7 53.1 -75.1 -42.8 2.3 87.8 15.9 1125 244 D S H 3X S+ 0 0 0 -4,-2.8 4,-3.0 -8,-0.4 5,-0.3 0.772 93.0 71.7 -65.9 -28.4 5.6 89.2 17.0 1126 245 D N H 3X S+ 0 0 3 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.838 97.0 52.2 -58.9 -33.9 7.0 89.4 13.5 1127 246 D Y H <> S+ 0 0 11 -3,-0.9 4,-2.1 -4,-0.4 -1,-0.2 0.942 111.3 46.2 -64.9 -49.4 4.6 92.3 12.7 1128 247 D V H X S+ 0 0 15 -4,-1.0 4,-2.8 1,-0.2 -2,-0.2 0.926 113.5 48.4 -62.3 -45.5 5.8 94.2 15.8 1129 248 D L H X S+ 0 0 0 -4,-3.0 4,-3.1 2,-0.2 5,-0.4 0.864 108.8 53.6 -64.9 -34.7 9.5 93.6 15.1 1130 249 D T H X>S+ 0 0 0 -4,-1.9 4,-2.6 -5,-0.3 5,-0.6 0.951 111.1 45.6 -63.4 -45.7 9.2 94.7 11.5 1131 250 D K H X5S+ 0 0 109 -4,-2.1 4,-2.1 3,-0.2 -2,-0.2 0.958 116.1 48.8 -58.8 -47.2 7.6 97.9 12.6 1132 251 D Y H <5S+ 0 0 45 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.931 122.3 27.8 -60.1 -51.8 10.4 98.3 15.3 1133 252 D F H <5S+ 0 0 8 -4,-3.1 -1,-0.2 1,-0.1 42,-0.2 0.756 131.3 34.0 -84.7 -29.0 13.4 97.6 13.1 1134 253 D Q H <5S- 0 0 24 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.2 0.641 95.9-132.1-107.1 -17.7 12.3 98.8 9.7 1135 254 D G S < - 0 0 2 4,-0.1 3,-2.2 -2,-0.1 4,-0.1 -0.944 55.1 -89.5-106.7 115.5 -5.4 87.3 10.9 1143 262 D P T 3 S+ 0 0 38 0, 0.0 -1066,-2.2 0, 0.0 -1065,-0.4 -0.373 116.4 50.6 -51.6 137.0 -7.1 85.9 14.1 1144 263 D P T 3 S+ 0 0 1 0, 0.0 2,-1.2 0, 0.0 -1030,-0.1 -0.955 110.3 66.0 -79.7 14.5 -6.6 83.2 15.5 1145 264 D I S < S- 0 0 7 -3,-2.2 -24,-0.0 -1070,-0.2 -1039,-0.0 -0.797 90.2-161.5 -88.0 95.4 -3.2 84.6 15.0 1146 265 D F - 0 0 12 -2,-1.2 -4,-0.1 1,-0.1 3,-0.1 -0.520 16.2-110.3 -82.6 145.5 -4.0 87.5 17.4 1147 266 D P - 0 0 62 0, 0.0 -22,-0.1 0, 0.0 -1,-0.1 -0.331 39.6 -97.6 -67.5 157.1 -1.9 90.8 17.5 1148 267 D L - 0 0 13 -24,-0.3 2,-0.1 1,-0.1 -27,-0.0 -0.427 41.2-130.0 -67.8 148.4 0.3 91.4 20.4 1149 268 D D > - 0 0 66 -2,-0.1 4,-3.2 -3,-0.1 5,-0.2 -0.455 31.2 -89.5 -93.1 176.7 -1.3 93.8 22.9 1150 269 D D H > S+ 0 0 98 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.866 125.6 48.0 -51.7 -50.6 0.3 96.8 24.4 1151 270 D E H > S+ 0 0 108 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.909 114.3 47.0 -58.9 -42.2 1.8 95.1 27.4 1152 271 D E H > S+ 0 0 13 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.933 110.5 52.8 -66.1 -45.1 3.3 92.3 25.2 1153 272 D E H X S+ 0 0 70 -4,-3.2 4,-2.6 1,-0.2 -2,-0.2 0.937 109.1 48.9 -55.4 -46.2 4.6 94.8 22.8 1154 273 D R H X S+ 0 0 134 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.903 112.9 47.9 -59.9 -46.9 6.4 96.8 25.6 1155 274 D Q H X S+ 0 0 97 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.890 110.3 51.4 -64.3 -38.4 7.9 93.6 26.9 1156 275 D L H X S+ 0 0 0 -4,-2.8 4,-1.1 1,-0.2 3,-0.2 0.937 110.7 49.5 -64.0 -43.2 9.1 92.5 23.5 1157 276 D I H >X S+ 0 0 35 -4,-2.6 4,-2.2 1,-0.2 3,-0.7 0.921 107.2 52.6 -66.4 -41.3 10.7 95.8 22.8 1158 277 D K H 3< S+ 0 0 146 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.846 106.9 55.8 -62.6 -31.4 12.6 95.8 26.1 1159 278 D K H 3< S+ 0 0 137 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.775 121.2 27.2 -68.8 -26.4 13.9 92.3 25.2 1160 279 D V H S+ 0 0 41 -4,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.857 111.0 49.8 -71.4 -36.2 19.8 96.6 23.6 1163 282 D I H > S+ 0 0 9 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.939 107.8 53.5 -60.1 -45.6 20.2 94.3 20.6 1164 283 D R H X S+ 0 0 59 -4,-2.9 4,-1.4 1,-0.2 -2,-0.2 0.817 108.9 50.7 -56.4 -34.8 19.0 97.2 18.4 1165 284 D A H X S+ 0 0 60 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.912 108.6 49.3 -67.1 -47.8 21.7 99.4 20.1 1166 285 D K H X S+ 0 0 105 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.863 110.2 52.5 -60.8 -37.1 24.6 96.9 19.4 1167 286 D L H <>S+ 0 0 3 -4,-2.1 5,-3.2 2,-0.2 6,-1.1 0.843 110.0 46.7 -68.7 -40.5 23.5 96.6 15.7 1168 287 D V H ><5S+ 0 0 55 -4,-1.4 3,-1.6 3,-0.2 -2,-0.2 0.935 111.3 53.4 -62.0 -45.0 23.5 100.4 15.2 1169 288 D E H 3<5S+ 0 0 154 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.833 109.4 47.7 -59.5 -35.3 26.9 100.4 17.0 1170 289 D L T 3<5S- 0 0 64 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.408 115.4-119.8 -84.3 -1.1 28.2 97.7 14.5 1171 290 D K T < 5S+ 0 0 177 -3,-1.6 -3,-0.2 2,-0.2 -2,-0.1 0.806 81.9 120.3 65.3 31.1 26.8 99.8 11.7 1172 291 D I S