==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 18-NOV-03 1RJ1 . COMPND 2 MOLECULE: INVERTASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA TABACUM; . AUTHOR M.HOTHORN,I.D'ANGELO,J.A.MARQUEZ,S.GREINER,K.SCHEFFZEK . 148 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7958.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 122 82.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 A G 0 0 133 0, 0.0 2,-0.1 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 -33.4 26.5 9.2 40.4 2 1 A N - 0 0 137 27,-0.3 3,-0.2 1,-0.1 4,-0.1 -0.366 360.0-134.7 -90.6 174.2 28.5 10.6 37.4 3 2 A N > + 0 0 89 1,-0.1 4,-2.6 -2,-0.1 5,-0.3 -0.019 62.3 122.8-120.6 31.7 29.6 14.2 36.9 4 3 A L H > S+ 0 0 52 1,-0.2 4,-2.1 2,-0.2 5,-0.3 0.842 75.1 53.1 -62.4 -33.5 28.7 14.7 33.2 5 4 A V H > S+ 0 0 20 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.968 111.9 45.9 -66.6 -47.8 26.4 17.7 34.0 6 5 A E H > S+ 0 0 66 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.930 116.5 42.1 -58.4 -52.3 29.3 19.4 35.9 7 6 A T H X S+ 0 0 51 -4,-2.6 4,-0.8 2,-0.2 -1,-0.2 0.862 113.4 52.3 -69.3 -32.1 32.0 18.8 33.3 8 7 A T H >< S+ 0 0 4 -4,-2.1 3,-0.7 -5,-0.3 -1,-0.2 0.929 111.7 48.4 -64.7 -44.3 29.7 19.6 30.3 9 8 A a H >< S+ 0 0 0 -4,-2.5 3,-1.1 -5,-0.3 5,-0.2 0.809 102.8 59.1 -67.5 -29.1 28.8 22.9 32.0 10 9 A K H 3< S+ 0 0 143 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.765 99.7 62.7 -68.2 -23.3 32.5 23.8 32.8 11 10 A N T << S+ 0 0 110 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.1 -0.122 95.6 75.7 -92.6 34.0 32.9 23.6 29.0 12 11 A T S < S- 0 0 19 -3,-1.1 3,-0.4 131,-0.0 127,-0.1 -0.870 93.0-104.8-134.2 169.4 30.4 26.5 28.4 13 12 A P S S+ 0 0 97 0, 0.0 2,-0.2 0, 0.0 126,-0.1 0.561 112.3 37.9 -74.7 -7.8 30.7 30.3 28.7 14 13 A N > + 0 0 52 -5,-0.2 4,-2.7 1,-0.1 5,-0.3 -0.593 63.1 178.5-147.0 82.7 28.6 30.3 31.9 15 14 A Y H > S+ 0 0 68 -3,-0.4 4,-2.9 1,-0.2 5,-0.2 0.896 81.6 45.0 -50.3 -53.8 29.1 27.4 34.3 16 15 A Q H > S+ 0 0 105 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.863 115.0 47.3 -64.3 -38.2 26.7 28.4 37.1 17 16 A L H > S+ 0 0 45 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.918 114.6 47.9 -66.4 -44.7 23.8 29.3 34.7 18 17 A a H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.947 112.7 49.0 -60.3 -47.2 24.4 26.0 32.8 19 18 A L H X S+ 0 0 18 -4,-2.9 4,-2.3 -5,-0.3 -2,-0.2 0.933 113.3 43.7 -61.0 -49.8 24.5 24.0 36.0 20 19 A K H X S+ 0 0 149 -4,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.853 115.2 50.8 -65.0 -36.9 21.4 25.4 37.6 21 20 A T H < S+ 0 0 24 -4,-2.2 3,-0.5 -5,-0.2 4,-0.2 0.945 112.3 43.5 -67.5 -50.3 19.5 25.2 34.3 22 21 A L H >< S+ 0 0 0 -4,-2.8 3,-1.8 1,-0.2 6,-0.4 0.929 111.6 54.1 -63.9 -42.1 20.3 21.5 33.6 23 22 A L H 3< S+ 0 0 104 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.758 95.4 69.6 -65.6 -20.6 19.7 20.4 37.2 24 23 A S T 3< S+ 0 0 108 -4,-0.9 2,-0.5 -3,-0.5 -1,-0.3 0.584 91.4 69.8 -72.3 -7.2 16.2 21.9 37.1 25 24 A D S X S- 0 0 39 -3,-1.8 3,-2.2 -4,-0.2 4,-0.2 -0.953 78.9-140.9-115.3 125.4 15.1 19.3 34.6 26 25 A K G > S+ 0 0 199 -2,-0.5 3,-1.5 1,-0.3 4,-0.3 0.718 95.9 73.7 -59.0 -18.6 14.8 15.7 35.9 27 26 A R G >> S+ 0 0 95 1,-0.3 4,-1.6 2,-0.1 3,-0.6 0.680 80.5 74.3 -68.0 -14.8 16.3 14.3 32.6 28 27 A S G <4 S+ 0 0 14 -3,-2.2 -1,-0.3 -6,-0.4 -23,-0.2 0.653 76.7 77.7 -74.7 -10.7 19.7 15.5 33.7 29 28 A A G <4 S- 0 0 83 -3,-1.5 -27,-0.3 -4,-0.2 -1,-0.2 0.920 121.9 -0.2 -64.1 -41.5 20.0 12.7 36.3 30 29 A T T <4 S+ 0 0 135 -3,-0.6 -2,-0.2 -4,-0.3 -1,-0.2 0.406 99.2 129.3-126.2 -1.4 20.9 10.1 33.6 31 30 A G < - 0 0 13 -4,-1.6 2,-0.1 -5,-0.1 -27,-0.1 -0.218 49.1-136.0 -64.1 146.0 20.9 12.0 30.4 32 31 A D > - 0 0 92 1,-0.0 4,-2.1 -28,-0.0 3,-0.3 -0.272 44.2 -82.2 -85.6-177.7 23.7 11.9 27.9 33 32 A I H > S+ 0 0 34 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.846 129.7 55.5 -59.8 -32.8 25.0 15.1 26.2 34 33 A T H > S+ 0 0 42 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.930 109.6 47.9 -64.1 -42.2 22.3 15.2 23.5 35 34 A T H > S+ 0 0 38 -3,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.885 109.7 51.9 -64.1 -39.2 19.7 15.1 26.3 36 35 A L H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.908 108.9 52.0 -62.9 -40.2 21.5 17.9 28.2 37 36 A A H X S+ 0 0 1 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.928 108.9 49.3 -60.7 -45.0 21.4 19.8 24.9 38 37 A L H X S+ 0 0 31 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.854 108.5 53.9 -63.1 -35.5 17.6 19.3 24.6 39 38 A I H X S+ 0 0 3 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.921 108.6 49.3 -61.3 -44.8 17.1 20.4 28.2 40 39 A M H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.898 108.5 52.5 -63.1 -41.2 18.9 23.6 27.4 41 40 A V H X S+ 0 0 2 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.921 108.3 51.4 -62.4 -39.3 16.8 24.2 24.3 42 41 A D H X S+ 0 0 58 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.876 107.8 52.6 -66.3 -34.1 13.7 23.8 26.5 43 42 A A H X S+ 0 0 21 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.884 109.7 47.7 -65.5 -39.6 15.1 26.3 28.9 44 43 A I H X S+ 0 0 0 -4,-2.1 4,-3.1 1,-0.2 5,-0.2 0.923 110.9 53.1 -65.3 -43.3 15.6 28.9 26.1 45 44 A K H X S+ 0 0 89 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.896 106.3 52.0 -59.6 -41.2 12.1 28.2 24.9 46 45 A A H X S+ 0 0 46 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.929 113.9 43.2 -62.2 -44.0 10.6 28.9 28.3 47 46 A K H X S+ 0 0 74 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.906 114.2 50.8 -68.1 -39.6 12.4 32.2 28.5 48 47 A A H X S+ 0 0 0 -4,-3.1 4,-2.4 1,-0.2 -2,-0.2 0.882 108.6 51.8 -66.7 -37.3 11.5 33.0 24.9 49 48 A N H X S+ 0 0 81 -4,-2.7 4,-2.0 -5,-0.2 5,-0.2 0.906 109.8 49.8 -64.5 -42.0 7.8 32.2 25.5 50 49 A Q H X S+ 0 0 90 -4,-1.9 4,-2.0 -5,-0.2 -2,-0.2 0.903 111.1 50.1 -62.1 -40.0 7.8 34.6 28.5 51 50 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.916 108.2 52.1 -66.4 -40.0 9.4 37.3 26.4 52 51 A A H X S+ 0 0 28 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.917 113.0 43.2 -64.9 -42.7 6.9 37.0 23.6 53 52 A V H X S+ 0 0 81 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.887 112.3 54.9 -72.2 -32.2 3.9 37.3 25.9 54 53 A T H X S+ 0 0 37 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.927 109.3 47.4 -62.3 -42.6 5.6 40.2 27.7 55 54 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.933 111.1 51.3 -64.8 -44.7 6.0 42.0 24.4 56 55 A S H X S+ 0 0 70 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.877 109.3 50.7 -60.4 -39.7 2.4 41.3 23.5 57 56 A K H X S+ 0 0 132 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.895 109.6 50.0 -64.8 -41.4 1.2 42.7 26.8 58 57 A L H < S+ 0 0 45 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.899 114.4 44.4 -63.5 -39.8 3.3 45.9 26.4 59 58 A R H >< S+ 0 0 110 -4,-2.4 3,-1.2 1,-0.2 -1,-0.2 0.799 107.0 60.5 -74.3 -27.5 1.9 46.4 22.9 60 59 A H H 3< S+ 0 0 160 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.842 99.9 57.0 -66.4 -32.9 -1.7 45.6 24.2 61 60 A S T 3< S- 0 0 81 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.207 122.7-100.1 -83.6 13.2 -1.5 48.5 26.6 62 61 A N < - 0 0 142 -3,-1.2 -3,-0.1 2,-0.0 -2,-0.1 0.984 47.4-137.0 61.9 79.2 -0.8 51.1 23.9 63 62 A P - 0 0 20 0, 0.0 5,-0.1 0, 0.0 -4,-0.1 -0.171 25.4 -87.3 -64.5 157.4 3.0 51.4 24.3 64 63 A P >> - 0 0 72 0, 0.0 3,-2.0 0, 0.0 4,-1.1 -0.315 42.3-106.4 -66.5 154.7 4.7 54.8 24.3 65 64 A A H >> S+ 0 0 83 1,-0.3 4,-0.6 2,-0.2 3,-0.5 0.839 118.4 60.1 -49.6 -38.1 5.8 56.1 20.9 66 65 A A H 34 S+ 0 0 45 1,-0.2 -1,-0.3 2,-0.1 54,-0.2 0.754 110.3 41.8 -63.1 -25.0 9.5 55.4 21.6 67 66 A W H <> S+ 0 0 82 -3,-2.0 4,-2.8 2,-0.1 5,-0.3 0.575 89.3 87.4 -99.5 -13.9 8.7 51.7 22.1 68 67 A K H S+ 0 0 20 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.893 112.0 51.5 -56.4 -41.6 11.3 48.2 18.9 71 70 A L H X S+ 0 0 0 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.876 109.9 48.5 -64.4 -39.3 8.4 46.2 20.3 72 71 A K H X S+ 0 0 131 -4,-1.7 4,-1.6 -5,-0.3 -1,-0.2 0.912 114.8 46.4 -66.6 -39.7 7.1 45.3 16.8 73 72 A N H X S+ 0 0 67 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.903 112.9 48.1 -70.3 -40.6 10.6 44.3 15.8 74 73 A b H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 5,-0.2 0.839 105.9 58.9 -67.0 -34.4 11.2 42.3 19.0 75 74 A A H X S+ 0 0 26 -4,-2.0 4,-1.6 -5,-0.2 -1,-0.2 0.915 108.4 45.7 -61.0 -40.0 7.9 40.5 18.5 76 75 A F H X S+ 0 0 134 -4,-1.6 4,-2.4 2,-0.2 5,-0.2 0.931 109.0 55.9 -66.8 -44.2 9.2 39.3 15.1 77 76 A S H X S+ 0 0 5 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.900 112.0 42.3 -54.3 -44.4 12.5 38.3 16.6 78 77 A Y H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.774 108.4 58.2 -77.1 -25.1 10.7 36.1 19.2 79 78 A K H X S+ 0 0 140 -4,-1.6 4,-2.3 -5,-0.2 5,-0.3 0.925 110.6 45.3 -66.4 -41.8 8.3 34.7 16.6 80 79 A V H X>S+ 0 0 40 -4,-2.4 4,-2.7 2,-0.2 5,-2.1 0.943 112.8 50.1 -64.6 -48.9 11.4 33.5 14.6 81 80 A I H <>S+ 0 0 0 -4,-2.3 5,-2.9 -5,-0.2 -2,-0.2 0.944 119.2 36.4 -54.4 -50.9 13.1 32.1 17.8 82 81 A L H <5S+ 0 0 37 -4,-2.4 -1,-0.2 3,-0.2 -2,-0.2 0.802 126.1 36.0 -76.9 -30.1 10.0 30.1 18.8 83 82 A T H <5S+ 0 0 97 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.773 135.3 9.0 -95.3 -31.8 8.7 29.1 15.4 84 83 A A T X5S+ 0 0 35 -4,-2.7 4,-2.1 -5,-0.3 -3,-0.2 0.784 121.7 46.8-115.3 -56.7 11.9 28.4 13.5 85 84 A S H > S+ 0 0 55 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.917 108.9 52.0 -62.0 -36.6 12.2 23.9 16.5 88 87 A E H X S+ 0 0 99 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.928 110.8 48.3 -62.1 -44.5 15.1 23.5 14.1 89 88 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.895 110.9 49.0 -63.9 -42.0 17.4 22.7 17.0 90 89 A I H X S+ 0 0 46 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.932 112.5 48.8 -63.5 -44.4 15.1 20.2 18.6 91 90 A E H X S+ 0 0 104 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.926 112.1 48.7 -61.4 -45.5 14.6 18.4 15.3 92 91 A A H X>S+ 0 0 7 -4,-2.5 5,-2.8 1,-0.2 4,-0.7 0.891 114.0 45.3 -63.7 -40.6 18.4 18.3 14.6 93 92 A L H <5S+ 0 0 7 -4,-2.3 3,-0.5 3,-0.2 -1,-0.2 0.913 114.3 48.1 -69.1 -42.1 19.2 16.9 18.1 94 93 A T H <5S+ 0 0 99 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.836 114.6 46.2 -66.1 -36.1 16.4 14.3 18.0 95 94 A K H <5S- 0 0 145 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.504 115.0-113.5 -85.2 -8.8 17.5 13.2 14.5 96 95 A G T <5S+ 0 0 59 -4,-0.7 -3,-0.2 -3,-0.5 -4,-0.1 0.810 85.9 111.0 82.1 29.4 21.2 13.0 15.3 97 96 A D > < + 0 0 74 -5,-2.8 3,-1.6 -6,-0.2 4,-0.4 -0.602 37.3 169.1-129.5 69.4 22.5 15.8 13.1 98 97 A P T >> + 0 0 22 0, 0.0 4,-1.7 0, 0.0 3,-1.5 0.702 59.7 80.1 -57.8 -23.9 23.4 18.2 15.8 99 98 A K H 3> S+ 0 0 112 1,-0.3 4,-1.2 2,-0.2 -6,-0.1 0.847 91.9 54.7 -57.3 -27.0 25.4 20.6 13.7 100 99 A F H <> S+ 0 0 99 -3,-1.6 4,-1.2 1,-0.2 -1,-0.3 0.766 102.1 56.6 -76.8 -20.8 22.0 22.1 12.6 101 100 A A H <> S+ 0 0 0 -3,-1.5 4,-1.6 -4,-0.4 -2,-0.2 0.863 100.6 58.4 -75.7 -33.6 21.1 22.7 16.3 102 101 A E H X S+ 0 0 33 -4,-1.7 4,-2.3 1,-0.2 3,-0.3 0.927 102.4 55.2 -60.0 -42.0 24.2 24.8 16.7 103 102 A D H X S+ 0 0 86 -4,-1.2 4,-2.0 1,-0.2 -1,-0.2 0.898 106.1 49.4 -59.1 -42.4 22.9 27.0 13.9 104 103 A G H X S+ 0 0 3 -4,-1.2 4,-2.5 1,-0.2 -1,-0.2 0.834 110.4 51.6 -67.3 -29.8 19.6 27.7 15.7 105 104 A M H X S+ 0 0 1 -4,-1.6 4,-2.3 -3,-0.3 5,-0.2 0.881 107.8 50.3 -73.6 -40.8 21.5 28.5 18.9 106 105 A V H X S+ 0 0 64 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.935 113.6 49.9 -60.2 -41.6 23.8 31.1 17.2 107 106 A G H X S+ 0 0 22 -4,-2.0 4,-2.7 -5,-0.2 -2,-0.2 0.930 111.0 44.3 -63.5 -50.5 20.5 32.5 15.8 108 107 A S H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 5,-0.2 0.865 112.4 54.4 -67.1 -31.8 18.6 32.8 19.0 109 108 A S H X S+ 0 0 3 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.942 113.8 41.3 -64.3 -45.4 21.7 34.2 20.8 110 109 A G H X S+ 0 0 31 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.905 113.8 51.3 -69.3 -42.5 22.0 37.0 18.2 111 110 A D H X S+ 0 0 38 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.832 107.7 52.2 -64.3 -37.0 18.3 37.8 17.8 112 111 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 -5,-0.2 -1,-0.2 0.908 113.2 45.2 -68.1 -38.2 17.8 38.2 21.6 113 112 A Q H X S+ 0 0 77 -4,-1.4 4,-2.2 -5,-0.2 -2,-0.2 0.898 110.9 52.8 -70.2 -39.8 20.7 40.6 21.6 114 113 A E H X S+ 0 0 86 -4,-2.6 4,-0.7 1,-0.2 -1,-0.2 0.878 107.7 52.5 -62.9 -37.5 19.5 42.5 18.6 115 114 A b H >X S+ 0 0 0 -4,-2.1 3,-1.2 2,-0.2 4,-0.5 0.940 107.8 49.8 -65.0 -46.6 16.1 42.9 20.2 116 115 A E H >< S+ 0 0 28 -4,-1.9 3,-1.3 1,-0.3 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