==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ALDOLASE 15-JUL-04 1W3I . 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, . 1172 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42679.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 869 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 152 13.0 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 . 83 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 112 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 462 39.4 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 8 8 4 0 0 0 0 3 5 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 16 8 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 58 0, 0.0 192,-0.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 170.0 -24.0 56.3 92.6 2 3 A E E -a 193 0A 33 190,-2.1 192,-1.9 32,-0.0 2,-0.5 -0.826 360.0-137.8-126.4 155.9 -24.3 57.2 88.9 3 4 A I E -a 194 0A 0 -2,-0.3 32,-2.2 30,-0.3 33,-0.8 -0.995 24.8-169.8-111.8 130.2 -22.7 56.3 85.5 4 5 A I E -ab 195 36A 0 190,-2.7 192,-2.3 -2,-0.5 33,-0.2 -0.959 12.9-141.2-119.9 130.1 -22.3 59.4 83.4 5 6 A T E - b 0 37A 0 31,-2.1 33,-2.9 -2,-0.4 2,-1.3 -0.863 5.7-146.5 -95.0 124.6 -21.3 59.1 79.7 6 7 A P E - b 0 38A 1 0, 0.0 33,-0.2 0, 0.0 194,-0.1 -0.749 41.6-133.1 -81.5 96.8 -18.8 61.6 78.3 7 8 A I - 0 0 2 -2,-1.3 33,-0.4 31,-1.3 34,-0.3 -0.257 7.2-118.4 -70.8 136.0 -20.6 61.3 75.0 8 9 A I - 0 0 0 189,-0.1 36,-0.2 36,-0.1 -1,-0.1 -0.428 20.6-132.6 -62.6 140.6 -18.7 60.9 71.7 9 10 A T - 0 0 1 34,-0.5 2,-0.4 -2,-0.1 10,-0.1 -0.894 20.0-147.2 -94.2 115.4 -19.1 63.6 69.1 10 11 A P - 0 0 0 0, 0.0 8,-2.9 0, 0.0 2,-0.3 -0.693 14.1-161.6 -84.5 134.8 -19.9 62.0 65.8 11 12 A F B -Ij 17 257B 0 247,-1.8 247,-2.5 245,-0.6 6,-0.2 -0.869 13.8-123.4-113.9 152.0 -18.5 63.9 62.7 12 13 A T > - 0 0 35 4,-2.9 3,-1.9 -2,-0.3 6,-0.1 -0.231 40.1 -93.3 -77.8 173.2 -19.5 63.6 59.1 13 14 A K T 3 S+ 0 0 182 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.809 128.6 53.6 -58.3 -29.5 -17.0 62.8 56.3 14 15 A D T 3 S- 0 0 114 2,-0.1 -1,-0.3 1,-0.0 -2,-0.0 0.081 123.0-103.6 -97.1 23.6 -16.6 66.5 55.8 15 16 A N S < S+ 0 0 22 -3,-1.9 2,-0.3 1,-0.2 -2,-0.1 0.824 78.1 126.9 67.0 34.6 -15.7 67.2 59.5 16 17 A R S S- 0 0 147 37,-0.0 -4,-2.9 244,-0.0 2,-0.3 -0.847 71.0 -90.6-110.9 157.1 -19.0 68.7 60.7 17 18 A I B -I 11 0B 10 -2,-0.3 2,-1.2 -6,-0.2 -6,-0.3 -0.549 32.2-138.7 -66.3 129.8 -20.9 67.5 63.8 18 19 A D > - 0 0 31 -8,-2.9 4,-2.0 -2,-0.3 3,-0.2 -0.752 23.9-176.6 -89.7 90.2 -23.4 64.8 62.7 19 20 A K H > S+ 0 0 111 -2,-1.2 4,-2.2 1,-0.2 -1,-0.2 0.843 76.5 53.2 -63.8 -36.9 -26.3 66.0 64.9 20 21 A E H > S+ 0 0 124 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.894 109.6 47.3 -68.1 -38.2 -28.7 63.2 63.9 21 22 A K H > S+ 0 0 60 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.876 110.3 54.3 -67.8 -37.1 -26.2 60.5 64.8 22 23 A L H X S+ 0 0 1 -4,-2.0 4,-2.9 1,-0.2 -2,-0.2 0.908 107.0 50.7 -64.1 -39.5 -25.4 62.2 68.1 23 24 A K H X S+ 0 0 43 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.879 108.7 51.6 -65.6 -39.9 -29.1 62.2 69.0 24 25 A I H X S+ 0 0 91 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.961 113.0 45.9 -56.1 -55.0 -29.5 58.4 68.2 25 26 A H H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.922 112.1 49.8 -56.2 -48.8 -26.5 57.8 70.4 26 27 A A H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.910 110.9 50.1 -62.1 -43.6 -27.8 60.0 73.3 27 28 A E H X S+ 0 0 85 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.926 110.2 49.9 -61.6 -43.0 -31.2 58.4 73.2 28 29 A N H X S+ 0 0 32 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.938 109.4 51.2 -61.1 -46.7 -29.7 54.9 73.3 29 30 A L H <>S+ 0 0 0 -4,-2.5 5,-2.2 1,-0.2 3,-0.4 0.941 112.4 45.4 -57.0 -48.3 -27.5 55.7 76.3 30 31 A I H ><5S+ 0 0 51 -4,-2.2 3,-1.7 1,-0.2 -1,-0.2 0.919 111.8 52.0 -63.8 -42.4 -30.4 57.2 78.3 31 32 A R H 3<5S+ 0 0 198 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.756 106.5 55.2 -66.7 -22.9 -32.7 54.2 77.5 32 33 A K T 3<5S- 0 0 72 -4,-1.7 -1,-0.3 -3,-0.4 -2,-0.2 0.325 128.8 -92.9 -92.8 6.9 -30.0 51.8 78.6 33 34 A G T < 5 + 0 0 34 -3,-1.7 -30,-0.3 1,-0.3 2,-0.2 0.476 68.3 153.1 100.9 7.1 -29.7 53.5 82.0 34 35 A I < - 0 0 6 -5,-2.2 -1,-0.3 -6,-0.2 -30,-0.2 -0.484 35.3-148.2 -63.9 134.0 -27.0 56.1 81.8 35 36 A D - 0 0 54 -32,-2.2 2,-0.3 -2,-0.2 -31,-0.2 0.883 66.3 -6.4 -76.6 -40.3 -27.8 58.8 84.4 36 37 A K E -b 4 0A 22 -33,-0.8 -31,-2.1 -7,-0.0 2,-0.4 -0.957 62.3-124.4-153.6 162.3 -26.4 61.9 82.7 37 38 A L E -bc 5 68A 0 30,-2.7 32,-3.1 -2,-0.3 2,-0.7 -0.966 11.3-150.5-119.5 131.8 -24.4 62.9 79.7 38 39 A F E -bc 6 69A 5 -33,-2.9 -31,-1.3 -2,-0.4 3,-0.5 -0.906 23.2-157.0-102.8 113.7 -21.2 64.9 79.9 39 40 A V E + c 0 70A 0 30,-2.7 32,-2.6 -2,-0.7 -31,-0.1 -0.828 65.7 13.0-106.8 134.4 -21.0 66.9 76.7 40 41 A N S S+ 0 0 1 -33,-0.4 -1,-0.2 -2,-0.4 9,-0.1 0.750 89.7 140.8 74.3 29.6 -17.8 68.3 75.1 41 42 A G S >S- 0 0 0 -3,-0.5 5,-3.0 -34,-0.3 3,-0.2 -0.113 73.0 -80.7 -82.4-167.4 -15.5 66.3 77.4 42 43 A T T > 5S+ 0 0 9 1,-0.2 3,-2.1 3,-0.2 943,-0.0 0.935 132.9 50.3 -62.3 -46.9 -12.3 64.6 76.3 43 44 A T T 3 5S+ 0 0 13 1,-0.3 -34,-0.5 2,-0.1 -1,-0.2 0.787 109.8 52.4 -61.8 -29.6 -14.1 61.6 74.8 44 45 A G T 3 5S- 0 0 0 -36,-0.2 -1,-0.3 -3,-0.2 -2,-0.2 0.283 116.4-117.4 -86.0 9.0 -16.3 64.1 72.9 45 46 A L T X 5 + 0 0 0 -3,-2.1 3,-2.3 1,-0.1 4,-0.4 0.800 52.0 167.0 54.8 36.5 -13.2 65.8 71.6 46 47 A G G > - 0 0 39 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.316 35.9-104.1 -67.1 161.9 -15.0 75.6 68.4 51 52 A P H > S+ 0 0 24 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.914 126.0 54.2 -52.5 -42.2 -17.3 77.5 70.9 52 53 A E H > S+ 0 0 102 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.901 109.5 47.3 -60.3 -42.7 -20.0 77.4 68.2 53 54 A E H > S+ 0 0 30 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.893 106.4 56.8 -68.4 -37.6 -19.5 73.6 67.9 54 55 A K H X S+ 0 0 11 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.934 110.5 45.5 -56.2 -44.3 -19.6 73.2 71.7 55 56 A L H X S+ 0 0 30 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.873 107.9 56.4 -64.7 -39.3 -23.0 74.9 71.6 56 57 A E H X S+ 0 0 52 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.888 107.1 51.5 -59.1 -41.9 -24.2 72.7 68.6 57 58 A N H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.911 109.3 47.9 -60.3 -46.9 -23.5 69.6 70.7 58 59 A L H X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 -2,-0.2 0.941 112.1 50.7 -61.1 -44.9 -25.5 70.9 73.7 59 60 A K H X S+ 0 0 123 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.892 111.6 47.2 -62.2 -40.0 -28.4 71.8 71.4 60 61 A A H >< S+ 0 0 3 -4,-2.3 3,-0.6 1,-0.2 4,-0.4 0.935 116.0 43.0 -67.8 -45.2 -28.4 68.3 69.7 61 62 A V H >X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 3,-1.7 0.868 107.1 60.9 -72.2 -31.8 -28.3 66.4 72.9 62 63 A Y H 3< S+ 0 0 77 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.761 93.0 66.1 -67.4 -23.0 -30.8 68.7 74.6 63 64 A D T << S+ 0 0 117 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.726 112.7 34.5 -66.4 -19.0 -33.4 67.6 71.9 64 65 A V T <4 S- 0 0 45 -3,-1.7 2,-0.3 -4,-0.4 -2,-0.2 0.826 131.6 -8.0-103.9 -44.4 -33.1 64.1 73.5 65 66 A T < - 0 0 19 -4,-2.3 -1,-0.4 1,-0.0 -38,-0.0 -0.992 40.4-142.9-152.3 154.0 -32.6 64.8 77.3 66 67 A N S S+ 0 0 66 -2,-0.3 2,-2.2 1,-0.1 27,-0.5 0.327 74.9 107.5 -97.9 7.7 -32.0 67.5 79.8 67 68 A K + 0 0 81 25,-0.2 -30,-2.7 26,-0.1 2,-0.4 -0.460 56.3 137.6 -83.0 67.2 -29.7 65.2 81.8 68 69 A I E -c 37 0A 0 -2,-2.2 26,-1.6 -32,-0.2 25,-1.5 -0.930 49.2-163.0-124.1 133.1 -26.7 67.1 80.7 69 70 A I E -cd 38 94A 4 -32,-3.1 -30,-2.7 -2,-0.4 2,-0.7 -0.979 28.9-148.1-103.7 120.3 -23.5 68.5 82.2 70 71 A F E -cd 39 95A 0 24,-2.8 26,-2.5 -2,-0.6 2,-0.4 -0.793 2.3-150.3 -97.0 110.3 -22.2 71.0 79.6 71 72 A Q E + d 0 96A 0 -32,-2.6 26,-0.2 -2,-0.7 24,-0.0 -0.660 25.9 163.1 -81.3 129.9 -18.4 71.4 79.3 72 73 A V + 0 0 2 24,-2.8 11,-0.2 -2,-0.4 25,-0.2 0.369 24.5 125.4-130.4 -0.7 -17.5 74.9 78.2 73 74 A G + 0 0 2 23,-0.5 2,-0.3 10,-0.1 26,-0.1 -0.095 21.1 125.5 -73.6 164.3 -13.8 75.5 79.0 74 75 A G - 0 0 11 24,-0.2 856,-0.1 1,-0.0 6,-0.0 -0.981 67.0 -71.2 175.9-167.0 -10.9 76.6 76.9 75 76 A L S S+ 0 0 8 -2,-0.3 2,-0.6 854,-0.2 1070,-0.2 0.357 110.6 69.4 -95.0 6.7 -8.0 79.0 76.3 76 77 A N >> - 0 0 23 1,-0.1 4,-1.8 1068,-0.1 3,-0.6 -0.917 64.2-169.3-122.9 100.1 -10.3 82.0 75.5 77 78 A L H 3> S+ 0 0 7 1066,-2.0 4,-2.5 -2,-0.6 5,-0.2 0.846 85.1 61.0 -64.9 -32.7 -12.0 82.9 78.7 78 79 A D H 3> S+ 0 0 85 1065,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.900 106.1 47.9 -55.2 -42.2 -14.4 85.3 76.9 79 80 A D H <> S+ 0 0 47 -3,-0.6 4,-2.6 2,-0.2 -2,-0.2 0.900 110.8 50.3 -65.2 -40.0 -15.7 82.3 74.8 80 81 A A H X S+ 0 0 2 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.905 110.5 49.6 -67.7 -39.8 -16.1 80.2 78.0 81 82 A I H X S+ 0 0 32 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.932 110.2 51.7 -60.9 -47.7 -18.1 83.0 79.7 82 83 A R H X S+ 0 0 91 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.929 111.3 46.2 -56.4 -48.8 -20.3 83.3 76.6 83 84 A L H X S+ 0 0 2 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.914 111.4 52.6 -61.2 -41.4 -21.1 79.6 76.5 84 85 A A H < S+ 0 0 0 -4,-2.5 3,-0.5 1,-0.2 -2,-0.2 0.940 112.4 44.3 -61.0 -45.6 -21.7 79.6 80.3 85 86 A K H >< S+ 0 0 124 -4,-2.7 3,-2.0 1,-0.2 -1,-0.2 0.916 108.0 58.2 -63.5 -44.1 -24.2 82.5 79.9 86 87 A L H >< S+ 0 0 69 -4,-2.7 3,-1.1 1,-0.3 -1,-0.2 0.735 93.2 69.6 -57.8 -26.2 -25.9 80.9 76.8 87 88 A S G >< S+ 0 0 0 -4,-1.3 3,-2.1 -3,-0.5 5,-0.3 0.607 72.2 89.3 -70.2 -11.7 -26.7 77.8 78.9 88 89 A K G < S+ 0 0 145 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.823 82.7 58.2 -55.8 -29.0 -29.2 79.8 80.9 89 90 A D G < S+ 0 0 122 -3,-1.1 2,-0.4 -4,-0.2 -1,-0.3 0.310 94.4 77.4 -87.0 13.0 -31.9 78.8 78.3 90 91 A F S < S- 0 0 24 -3,-2.1 2,-1.9 2,-0.0 -24,-0.0 -0.983 75.4-139.7-128.2 127.5 -31.4 75.1 78.9 91 92 A D + 0 0 112 -2,-0.4 -23,-0.1 -29,-0.1 2,-0.1 -0.423 53.6 146.0 -84.8 64.8 -32.8 73.3 81.9 92 93 A I - 0 0 12 -2,-1.9 -25,-0.2 -5,-0.3 -23,-0.1 -0.362 61.8-108.0-103.4 177.0 -29.7 71.1 82.4 93 94 A V S S- 0 0 23 -25,-1.5 2,-0.3 -27,-0.5 -24,-0.2 0.906 79.7 -60.4 -71.7 -44.7 -27.8 69.6 85.4 94 95 A G E -d 69 0A 0 -26,-1.6 -24,-2.8 30,-0.1 2,-0.3 -0.983 44.0 -96.9-178.7 177.5 -24.8 72.0 85.2 95 96 A I E -de 70 126A 1 30,-2.5 32,-2.5 -2,-0.3 2,-0.3 -0.742 35.0-165.2-108.3 167.5 -21.8 73.3 83.3 96 97 A A E -de 71 127A 1 -26,-2.5 -24,-2.8 -2,-0.3 -23,-0.5 -0.980 8.4-165.3-146.2 158.8 -18.3 72.1 83.6 97 98 A S E - e 0 128A 1 30,-1.6 32,-2.5 -2,-0.3 2,-0.2 -0.979 13.8-143.2-145.5 140.2 -14.7 73.1 82.8 98 99 A Y E - e 0 129A 0 -2,-0.3 -24,-0.2 30,-0.2 32,-0.2 -0.462 47.0 -88.2 -75.1 169.1 -11.3 71.5 82.6 99 100 A A - 0 0 2 30,-0.6 -1,-0.1 -2,-0.2 38,-0.1 -0.394 57.9 -77.9 -73.1 155.8 -8.4 73.6 83.7 100 101 A P - 0 0 0 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 -0.378 62.0-150.8 -53.4 125.5 -6.6 75.8 81.1 101 102 A Y + 0 0 16 -3,-0.1 2,-2.4 1,-0.1 34,-0.2 -0.288 57.3 29.2-100.3-176.6 -4.5 73.3 79.1 102 103 A Y S S+ 0 0 6 32,-0.4 916,-0.1 914,-0.3 -1,-0.1 -0.415 88.8 95.2 69.8 -66.1 -1.2 73.5 77.2 103 104 A Y - 0 0 0 -2,-2.4 3,-0.4 1,-0.1 2,-0.1 -0.329 69.2-143.3 -68.6 116.5 0.6 76.3 79.1 104 105 A P S S+ 0 0 32 0, 0.0 33,-0.1 0, 0.0 -1,-0.1 -0.376 71.8 18.7 -73.1 156.1 2.8 74.8 81.8 105 106 A R S S+ 0 0 169 31,-0.3 2,-0.4 1,-0.2 1017,-0.2 0.920 70.2 170.6 55.5 53.1 3.3 76.3 85.2 106 107 A M - 0 0 21 -3,-0.4 -1,-0.2 -6,-0.1 1015,-0.1 -0.836 41.4-104.2 -89.9 134.8 0.3 78.6 85.4 107 108 A S > - 0 0 32 -2,-0.4 4,-2.3 1013,-0.3 5,-0.2 -0.171 15.2-123.3 -63.2 151.0 0.0 80.0 89.0 108 109 A E H > S+ 0 0 100 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.905 115.3 59.3 -53.9 -42.7 -2.6 78.7 91.4 109 110 A K H > S+ 0 0 100 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.922 107.8 43.3 -53.5 -46.8 -3.8 82.3 91.7 110 111 A H H > S+ 0 0 7 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.881 114.1 50.5 -69.8 -36.9 -4.5 82.4 87.9 111 112 A L H X S+ 0 0 11 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.926 110.7 48.6 -64.8 -44.5 -6.1 79.0 87.9 112 113 A V H X S+ 0 0 10 -4,-3.1 4,-2.8 1,-0.2 5,-0.2 0.915 110.8 52.4 -63.1 -40.0 -8.4 79.9 90.8 113 114 A K H X S+ 0 0 104 -4,-2.1 4,-2.2 -5,-0.3 -1,-0.2 0.909 106.1 53.2 -64.9 -41.5 -9.3 83.1 89.0 114 115 A Y H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.945 114.6 40.6 -54.3 -48.7 -10.2 81.2 85.8 115 116 A F H X S+ 0 0 1 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.902 112.6 53.2 -74.4 -40.4 -12.6 79.0 87.7 116 117 A K H X S+ 0 0 83 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.883 106.5 55.9 -62.3 -33.8 -14.1 81.7 90.0 117 118 A T H X S+ 0 0 23 -4,-2.2 4,-1.1 -5,-0.2 -1,-0.2 0.912 108.3 45.7 -61.0 -48.1 -14.9 83.7 86.8 118 119 A L H X S+ 0 0 3 -4,-1.6 4,-1.1 1,-0.2 3,-0.4 0.902 112.4 51.6 -60.9 -42.2 -16.9 80.9 85.3 119 120 A a H < S+ 0 0 24 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.888 106.1 55.8 -62.4 -36.0 -18.7 80.4 88.6 120 121 A E H < S+ 0 0 152 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.763 116.1 35.3 -72.6 -23.7 -19.6 84.1 88.8 121 122 A V H < S+ 0 0 39 -4,-1.1 -1,-0.2 -3,-0.4 -2,-0.2 0.505 91.2 116.9-102.0 -8.7 -21.3 84.1 85.4 122 123 A S < - 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0 0 4 -5,-1.6 -1,-0.3 -6,-0.2 -15,-0.2 -0.348 60.0-114.9 -86.4 170.7 23.8 74.0 67.3 1074 193 D D - 0 0 43 -17,-2.5 -190,-2.3 1,-0.2 2,-0.3 0.535 62.8 -77.2 -96.1 -2.7 21.9 76.5 65.0 1075 194 D G E -el 8841058G 0 -18,-0.5 -16,-2.4 -192,-0.3 2,-0.4 -0.951 44.3 -75.2 139.8-170.3 20.5 78.9 67.5 1076 195 D N E -el 8851059G 2 -192,-2.0 -190,-2.6 -2,-0.3 2,-0.8 -0.998 12.0-149.5-137.6 132.8 17.8 79.7 70.0 1077 196 D V E -e 886 0G 2 -18,-2.7 2,-0.6 -2,-0.4 -190,-0.2 -0.933 39.8-172.5 -98.3 103.7 14.2 80.6 69.8 1078 197 D A > - 0 0 0 -192,-2.1 3,-1.7 -2,-0.8 4,-0.2 -0.892 32.7-163.0-120.0 109.3 14.3 82.6 72.9 1079 198 D A G > S+ 0 0 22 -2,-0.6 3,-2.0 -19,-0.4 4,-0.3 0.837 93.6 62.0 -52.3 -39.0 11.2 84.2 74.7 1080 199 D G G >> S+ 0 0 1 1,-0.3 4,-2.5 2,-0.2 3,-0.7 0.642 85.5 76.1 -66.6 -16.3 13.5 86.6 76.7 1081 200 D S G <4 S+ 0 0 0 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.639 80.7 71.1 -70.8 -12.0 14.6 88.1 73.4 1082 201 D N G <4 S+ 0 0 0 -3,-2.0 -1,-0.2 -4,-0.2 -2,-0.2 0.897 115.9 20.6 -63.5 -41.9 11.3 89.9 73.3 1083 202 D Y T <4 S+ 0 0 1 -3,-0.7 -2,-0.2 -4,-0.3 3,-0.1 0.688 137.5 31.5-104.1 -23.8 12.4 92.2 76.1 1084 203 D L >X + 0 0 0 -4,-2.5 4,-2.1 1,-0.1 3,-0.6 -0.339 62.5 147.9-130.2 57.9 16.2 91.9 76.0 1085 204 D P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.872 74.8 59.7 -59.3 -33.8 17.0 91.4 72.3 1086 205 D E H 3> S+ 0 0 31 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.873 107.1 45.3 -58.7 -41.6 20.3 93.3 73.0 1087 206 D V H <> S+ 0 0 1 -3,-0.6 4,-2.8 2,-0.2 -1,-0.2 0.926 112.3 49.5 -71.5 -45.9 21.4 90.8 75.6 1088 207 D T H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.911 113.1 47.0 -63.3 -38.5 20.5 87.7 73.6 1089 208 D V H X S+ 0 0 18 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.896 113.2 49.4 -69.9 -36.5 22.3 89.0 70.5 1090 209 D T H X S+ 0 0 28 -4,-1.7 4,-2.6 -5,-0.2 5,-0.2 0.892 107.4 53.4 -72.9 -38.0 25.4 89.9 72.5 1091 210 D I H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.951 110.7 48.0 -57.2 -48.7 25.6 86.5 74.3 1092 211 D K H X S+ 0 0 27 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.919 111.9 49.5 -59.7 -43.7 25.6 84.8 70.9 1093 212 D K H X S+ 0 0 92 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.915 110.5 49.0 -65.4 -44.5 28.3 87.1 69.5 1094 213 D L H <>S+ 0 0 18 -4,-2.6 5,-2.6 1,-0.2 -1,-0.2 0.916 112.3 48.8 -61.1 -42.7 30.6 86.7 72.5 1095 214 D A H ><5S+ 0 0 3 -4,-2.5 3,-1.5 -5,-0.2 -1,-0.2 0.894 109.9 51.4 -63.0 -41.4 30.2 82.9 72.3 1096 215 D M H 3<5S+ 0 0 100 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.869 106.2 54.5 -64.0 -36.7 31.0 83.0 68.5 1097 216 D E T 3<5S- 0 0 106 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.409 118.9-116.6 -73.0 2.2 34.1 85.0 69.3 1098 217 D R T < 5S+ 0 0 80 -3,-1.5 2,-1.2 1,-0.2 3,-0.2 0.726 74.3 137.0 57.8 28.2 35.1 82.2 71.6 1099 218 D K >< + 0 0 99 -5,-2.6 4,-2.8 1,-0.2 5,-0.2 -0.578 22.4 162.3 -91.9 67.0 34.9 84.5 74.6 1100 219 D I H > + 0 0 24 -2,-1.2 4,-2.6 1,-0.2 5,-0.2 0.865 66.7 50.2 -65.0 -38.9 33.1 81.8 76.6 1101 220 D D H > S+ 0 0 124 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.937 114.1 45.4 -66.0 -42.8 33.7 83.2 80.0 1102 221 D E H > S+ 0 0 110 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.905 113.7 51.5 -64.0 -39.2 32.4 86.7 78.9 1103 222 D A H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.905 111.0 46.5 -61.8 -44.8 29.5 85.0 77.2 1104 223 D L H X S+ 0 0 11 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.867 107.3 57.8 -66.9 -38.8 28.6 83.0 80.3 1105 224 D K H X S+ 0 0 117 -4,-2.3 4,-1.2 2,-0.2 -1,-0.2 0.941 114.1 38.3 -54.9 -47.7 28.9 86.1 82.5 1106 225 D L H X S+ 0 0 8 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.896 113.9 55.0 -73.4 -39.3 26.3 87.8 80.4 1107 226 D Q H X S+ 0 0 2 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.860 106.0 53.5 -56.8 -38.6 24.2 84.5 80.0 1108 227 D F H X S+ 0 0 29 -4,-2.6 4,-1.1 2,-0.2 -1,-0.2 0.833 108.1 49.2 -72.2 -32.3 24.1 84.2 83.8 1109 228 D L H X S+ 0 0 17 -4,-1.2 4,-1.3 -5,-0.2 3,-0.3 0.911 111.3 49.7 -64.5 -46.3 22.7 87.8 84.1 1110 229 D H H >X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 3,-0.6 0.931 106.1 57.8 -58.2 -41.8 20.1 86.9 81.5 1111 230 D D H 3X S+ 0 0 4 -4,-2.6 4,-2.6 1,-0.3 -1,-0.2 0.860 101.2 55.3 -57.1 -37.0 19.3 83.8 83.5 1112 231 D E H 3X S+ 0 0 73 -4,-1.1 4,-2.1 -3,-0.3 -1,-0.3 0.864 107.7 49.3 -65.6 -35.4 18.5 85.9 86.5 1113 232 D V H X S+ 0 0 79 -4,-2.6 4,-0.8 1,-0.2 3,-0.7 0.930 110.9 50.1 -59.9 -43.5 14.1 83.3 86.7 1116 235 D A H >X S+ 0 0 6 -4,-2.1 3,-1.0 1,-0.2 4,-0.5 0.898 105.6 56.6 -60.0 -42.0 12.4 86.5 87.8 1117 236 D S H 3< S+ 0 0 2 -4,-2.4 4,-0.4 1,-0.2 8,-0.3 0.771 103.5 55.4 -62.8 -23.5 10.0 86.3 85.0 1118 237 D R H << S+ 0 0 86 -4,-1.1 -1,-0.2 -3,-0.7 4,-0.2 0.701 84.0 84.0 -82.9 -19.5 8.9 82.9 86.2 1119 238 D I H << S+ 0 0 78 -3,-1.0 -1,-0.2 -4,-0.8 -2,-0.1 0.902 110.2 18.1 -50.5 -48.9 7.9 83.9 89.7 1120 239 D F S < S- 0 0 34 -4,-0.5 -1013,-0.3 -3,-0.2 -1,-0.3 0.405 138.2 -61.6-105.9 1.7 4.5 85.1 88.7 1121 240 D G > - 0 0 12 -4,-0.4 4,-2.5 -3,-0.2 3,-0.5 0.294 41.8-131.8 118.4 112.3 4.2 83.3 85.4 1122 241 D S H > S+ 0 0 44 -1017,-0.2 4,-2.4 -4,-0.2 5,-0.1 0.850 102.0 58.8 -64.2 -37.3 6.5 84.0 82.5 1123 242 D L H 4 S+ 0 0 21 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.860 115.6 36.6 -64.9 -33.2 3.9 84.4 79.8 1124 243 D S H >> S+ 0 0 4 -3,-0.5 3,-1.1 2,-0.1 4,-1.0 0.859 114.7 54.9 -78.1 -43.1 2.3 87.3 81.7 1125 244 D S H 3X S+ 0 0 0 -4,-2.5 4,-3.0 -8,-0.3 5,-0.2 0.808 93.7 71.2 -64.7 -28.3 5.6 88.7 83.0 1126 245 D N H 3X S+ 0 0 3 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.827 96.5 52.4 -57.2 -32.8 7.0 89.0 79.4 1127 246 D Y H <> S+ 0 0 14 -3,-1.1 4,-2.0 -4,-0.3 11,-0.3 0.926 111.2 45.2 -67.4 -46.8 4.6 91.9 78.8 1128 247 D V H X S+ 0 0 19 -4,-1.0 4,-2.6 1,-0.2 -2,-0.2 0.924 113.3 50.1 -64.3 -45.4 5.8 93.8 81.9 1129 248 D L H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 5,-0.3 0.837 106.9 54.1 -64.5 -34.4 9.4 93.1 81.1 1130 249 D T H X>S+ 0 0 0 -4,-1.7 4,-2.7 -5,-0.2 5,-0.5 0.950 111.6 45.8 -64.1 -46.7 9.1 94.3 77.5 1131 250 D K H X5S+ 0 0 112 -4,-2.0 4,-1.5 1,-0.2 -2,-0.2 0.933 115.1 48.1 -56.2 -49.6 7.6 97.6 78.7 1132 251 D Y H <5S+ 0 0 36 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.891 123.5 28.0 -63.3 -43.6 10.3 98.0 81.4 1133 252 D F H <5S+ 0 0 12 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.821 131.0 32.6 -92.5 -32.3 13.3 97.3 79.2 1134 253 D Q H <5S- 0 0 24 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.491 97.4-130.9-104.0 -12.4 12.2 98.4 75.7 1135 254 D G S < - 0 0 1 4,-0.1 3,-2.1 -2,-0.1 4,-0.1 -0.911 55.1 -90.0-106.2 113.0 -5.4 86.9 76.8 1143 262 D P T 3 S+ 0 0 35 0, 0.0 -1066,-2.0 0, 0.0 -1065,-0.3 -0.276 116.2 47.5 -51.4 137.1 -7.1 85.4 80.0 1144 263 D P T 3 S+ 0 0 0 0, 0.0 2,-1.3 0, 0.0 -1030,-0.1 -0.953 111.6 65.7 -81.5 10.7 -6.6 82.8 81.4 1145 264 D I S < S- 0 0 7 -3,-2.1 -24,-0.0 -1070,-0.2 -1039,-0.0 -0.824 90.0-164.3 -84.0 93.0 -3.1 84.2 80.9 1146 265 D F - 0 0 14 -2,-1.3 -4,-0.1 1,-0.1 3,-0.1 -0.580 18.3-108.1 -86.7 145.4 -4.0 87.1 83.2 1147 266 D P - 0 0 62 0, 0.0 -1,-0.1 0, 0.0 -22,-0.1 -0.316 43.0 -94.8 -66.1 151.5 -1.8 90.3 83.4 1148 267 D L - 0 0 14 -24,-0.3 2,-0.1 -27,-0.1 -27,-0.0 -0.418 40.5-126.4 -62.4 146.5 0.3 90.8 86.5 1149 268 D D > - 0 0 64 -3,-0.1 4,-2.8 1,-0.1 5,-0.2 -0.274 31.7 -94.3 -86.9 174.7 -1.3 92.9 89.2 1150 269 D D H > S+ 0 0 96 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.883 124.6 50.6 -62.0 -39.2 0.4 96.0 90.6 1151 270 D E H > S+ 0 0 104 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.939 113.2 46.5 -65.6 -42.6 1.9 94.1 93.6 1152 271 D E H > S+ 0 0 13 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.913 111.1 51.5 -65.3 -42.3 3.3 91.5 91.3 1153 272 D E H X S+ 0 0 70 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.943 109.4 50.8 -59.2 -44.7 4.7 94.1 88.9 1154 273 D R H X S+ 0 0 134 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.911 111.8 46.9 -59.2 -42.8 6.4 95.9 91.8 1155 274 D Q H X S+ 0 0 89 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.892 112.1 51.1 -66.0 -40.5 8.0 92.6 93.0 1156 275 D L H X S+ 0 0 0 -4,-2.5 4,-1.1 2,-0.2 3,-0.3 0.935 110.4 48.0 -61.3 -49.4 9.1 91.8 89.5 1157 276 D I H >X S+ 0 0 39 -4,-2.8 4,-2.1 1,-0.2 3,-1.0 0.927 107.2 56.2 -58.4 -44.8 10.7 95.2 89.0 1158 277 D K H 3< S+ 0 0 139 -4,-2.2 4,-0.4 1,-0.3 -1,-0.2 0.862 107.3 51.4 -56.6 -33.6 12.5 94.9 92.3 1159 278 D K H 3< S+ 0 0 129 -4,-1.5 -1,-0.3 -3,-0.3 4,-0.2 0.753 120.7 30.9 -74.7 -24.6 14.1 91.7 91.1 1160 279 D V H S+ 0 0 44 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.929 110.7 47.3 -64.5 -46.8 19.7 95.9 89.6 1163 282 D I H > S+ 0 0 9 -4,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.899 108.8 54.0 -59.5 -43.5 20.3 93.9 86.4 1164 283 D R H X S+ 0 0 82 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.923 109.3 48.9 -56.2 -44.6 18.9 96.7 84.3 1165 284 D A H X S+ 0 0 60 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.900 110.0 51.4 -59.9 -45.0 21.5 99.0 86.0 1166 285 D K H X S+ 0 0 99 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.920 109.8 49.3 -57.5 -49.1 24.3 96.5 85.4 1167 286 D L H <>S+ 0 0 2 -4,-2.8 5,-2.4 1,-0.2 6,-1.4 0.818 110.0 50.8 -62.7 -33.3 23.4 96.2 81.7 1168 287 D V H ><5S+ 0 0 58 -4,-1.8 3,-1.4 -5,-0.2 -1,-0.2 0.910 109.6 50.9 -68.8 -42.0 23.3 100.0 81.3 1169 288 D E H 3<5S+ 0 0 156 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.869 109.0 51.2 -61.7 -37.7 26.8 100.2 83.0 1170 289 D L T 3<5S- 0 0 70 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.389 113.6-121.0 -79.1 1.7 28.0 97.5 80.5 1171 290 D K T < 5S+ 0 0 170 -3,-1.4 -3,-0.2 2,-0.2 -2,-0.1 0.737 83.1 117.6 61.5 26.7 26.7 99.7 77.6 1172 291 D I S