==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 16-AUG-11 3TFN . COMPND 2 MOLECULE: DEHYDROSQUALENE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR F.-Y.LIN,Y.-L.LIU,E.OLDFIELD . 284 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14049.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 74.6 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 . 6 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 172 60.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 1 0 2 2 0 0 0 2 1 1 1 1 1 0 0 1 1 1 0 1 0 0 0 0 0 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 1 A M 0 0 159 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 97.5 1.2 37.0 -19.6 2 2 A T > - 0 0 77 1,-0.1 4,-1.8 4,-0.0 5,-0.1 -0.189 360.0-103.5 -86.8 173.4 2.4 40.1 -17.8 3 3 A M H > S+ 0 0 144 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.931 124.7 53.3 -56.8 -45.5 5.4 40.8 -15.5 4 4 A M H > S+ 0 0 43 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.887 105.1 54.0 -59.9 -40.0 2.9 40.8 -12.6 5 5 A D H > S+ 0 0 57 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.892 107.7 51.1 -56.1 -43.8 1.6 37.3 -13.7 6 6 A M H X S+ 0 0 102 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.877 107.4 52.4 -62.9 -42.9 5.2 36.0 -13.6 7 7 A N H X S+ 0 0 11 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.939 113.2 44.6 -57.8 -48.3 5.7 37.4 -10.1 8 8 A F H X S+ 0 0 5 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.889 110.1 54.8 -64.3 -33.7 2.5 35.5 -8.9 9 9 A K H X S+ 0 0 133 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.921 106.8 51.5 -71.3 -36.7 3.6 32.4 -10.8 10 10 A Y H X S+ 0 0 30 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.946 108.5 50.3 -56.5 -49.2 6.8 32.5 -8.9 11 11 A C H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.867 109.9 52.0 -57.9 -39.1 5.0 32.8 -5.6 12 12 A H H X S+ 0 0 19 -4,-2.3 4,-3.4 2,-0.2 5,-0.3 0.945 105.9 53.7 -59.1 -48.2 2.8 29.8 -6.6 13 13 A K H X S+ 0 0 113 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.877 108.7 50.1 -55.3 -41.2 6.0 27.7 -7.4 14 14 A I H X S+ 0 0 10 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.930 113.4 44.9 -67.7 -42.0 7.3 28.4 -3.9 15 15 A M H X S+ 0 0 3 -4,-2.0 4,-1.8 2,-0.2 8,-0.3 0.917 113.0 49.4 -72.2 -44.6 4.0 27.4 -2.3 16 16 A K H < S+ 0 0 94 -4,-3.4 -1,-0.2 1,-0.2 -2,-0.2 0.923 113.6 49.7 -54.1 -47.5 3.6 24.2 -4.5 17 17 A K H < S+ 0 0 103 -4,-2.4 3,-0.2 -5,-0.3 -2,-0.2 0.888 118.1 34.4 -60.2 -42.5 7.2 23.2 -3.6 18 18 A H H < S+ 0 0 82 -4,-2.0 2,-0.2 1,-0.3 -1,-0.2 0.645 126.9 24.6-102.2 -12.5 7.0 23.7 0.2 19 19 A S X + 0 0 14 -4,-1.8 4,-2.5 -5,-0.2 -1,-0.3 -0.663 52.9 179.1-152.2 91.6 3.5 22.6 1.1 20 20 A K H > S+ 0 0 122 -3,-0.2 4,-2.6 1,-0.2 5,-0.1 0.838 85.5 52.4 -57.0 -37.7 1.6 20.2 -1.1 21 21 A S H > S+ 0 0 15 2,-0.2 4,-2.1 3,-0.2 -1,-0.2 0.942 113.1 40.5 -70.0 -45.0 -1.4 20.1 1.1 22 22 A F H > S+ 0 0 32 1,-0.2 4,-2.6 2,-0.2 5,-0.4 0.917 116.6 52.2 -71.7 -37.8 -2.0 23.9 1.4 23 23 A S H X S+ 0 0 7 -4,-2.5 4,-1.8 -8,-0.3 -2,-0.2 0.962 107.4 51.6 -56.7 -50.5 -1.2 24.2 -2.3 24 24 A Y H < S+ 0 0 63 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.924 118.2 37.0 -57.3 -43.2 -3.7 21.5 -3.1 25 25 A A H >< S+ 0 0 0 -4,-2.1 3,-1.8 1,-0.2 -2,-0.2 0.963 117.4 44.0 -75.7 -51.1 -6.5 23.3 -1.2 26 26 A F H >< S+ 0 0 17 -4,-2.6 3,-1.8 1,-0.3 -3,-0.2 0.755 99.5 71.2 -77.8 -21.1 -6.0 27.1 -1.7 27 27 A D T 3< S+ 0 0 28 -4,-1.8 -1,-0.3 -5,-0.4 -2,-0.1 0.631 88.5 66.8 -60.8 -12.3 -5.3 26.6 -5.4 28 28 A L T < S+ 0 0 79 -3,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.559 80.2 104.7 -87.4 -6.0 -9.1 25.9 -5.6 29 29 A L S < S- 0 0 6 -3,-1.8 5,-0.1 -4,-0.1 208,-0.1 -0.340 90.0 -83.6 -68.3 155.4 -9.9 29.5 -4.7 30 30 A P >> - 0 0 57 0, 0.0 4,-2.4 0, 0.0 3,-0.8 -0.223 54.5 -97.5 -50.7 154.4 -11.1 31.9 -7.4 31 31 A E H 3> S+ 0 0 101 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.852 119.4 46.0 -53.3 -53.5 -8.2 33.4 -9.3 32 32 A D H 3> S+ 0 0 128 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.801 116.0 47.5 -63.2 -26.5 -7.7 36.8 -7.5 33 33 A Q H <> S+ 0 0 47 -3,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.906 111.8 47.9 -80.7 -42.2 -8.0 35.1 -4.0 34 34 A R H X S+ 0 0 61 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.913 110.3 52.3 -63.7 -41.1 -5.5 32.3 -4.7 35 35 A K H X S+ 0 0 30 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.897 109.8 49.6 -62.2 -41.7 -3.0 34.7 -6.2 36 36 A A H X S+ 0 0 8 -4,-1.2 4,-2.1 -5,-0.2 -1,-0.2 0.912 111.3 50.0 -64.3 -38.7 -3.2 36.8 -3.0 37 37 A V H X S+ 0 0 3 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.915 107.9 52.1 -63.3 -44.7 -2.7 33.6 -1.0 38 38 A W H X S+ 0 0 12 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.941 110.3 49.0 -56.9 -45.4 0.3 32.6 -3.0 39 39 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.924 113.1 46.6 -59.6 -46.8 2.0 36.0 -2.4 40 40 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.970 114.5 48.4 -63.0 -47.4 1.3 35.9 1.4 41 41 A Y H X S+ 0 0 44 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.892 110.5 50.0 -56.7 -45.6 2.6 32.4 1.6 42 42 A A H X S+ 0 0 0 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.909 110.3 49.5 -67.5 -39.4 5.7 33.1 -0.4 43 43 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.949 112.0 48.7 -61.6 -49.1 6.6 36.1 1.8 44 44 A C H X S+ 0 0 6 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.906 111.6 50.1 -58.7 -43.5 6.0 34.1 5.0 45 45 A R H X S+ 0 0 56 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.882 108.8 50.9 -57.6 -45.5 8.2 31.2 3.6 46 46 A K H X S+ 0 0 57 -4,-2.1 4,-0.8 2,-0.2 -2,-0.2 0.895 110.8 49.5 -60.5 -42.0 11.1 33.6 2.7 47 47 A I H >< S+ 0 0 0 -4,-2.4 3,-1.1 2,-0.2 4,-0.4 0.965 111.1 49.5 -59.9 -49.5 10.9 35.0 6.3 48 48 A D H 3< S+ 0 0 62 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.852 118.8 38.9 -58.0 -35.3 11.0 31.4 7.7 49 49 A D H >< S+ 0 0 71 -4,-2.2 3,-0.5 1,-0.2 -1,-0.2 0.447 89.5 98.5 -93.6 -2.6 14.1 30.6 5.4 50 50 A S T XX S+ 0 0 1 -3,-1.1 3,-1.3 -4,-0.8 4,-0.5 0.776 73.1 58.2 -63.9 -34.1 15.9 34.0 5.7 51 51 A I H 3> S+ 0 0 32 -4,-0.4 4,-1.6 -3,-0.3 5,-0.4 0.892 101.2 56.6 -67.4 -36.4 18.5 33.1 8.4 52 52 A D H <4 S+ 0 0 149 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.2 0.359 85.0 83.0 -80.3 8.1 20.1 30.3 6.4 53 53 A V H <4 S- 0 0 82 -3,-1.3 -1,-0.2 3,-0.3 -2,-0.1 0.975 124.3 -10.0 -73.2 -55.3 20.9 32.4 3.4 54 54 A Y H < S- 0 0 163 -4,-0.5 -2,-0.2 -3,-0.4 -3,-0.1 0.556 104.1-102.1-109.8 -20.7 24.2 33.8 4.8 55 55 A G S < S+ 0 0 55 -4,-1.6 2,-0.2 1,-0.4 -3,-0.2 0.587 92.4 63.3 106.2 18.0 23.8 32.5 8.3 56 56 A D S S- 0 0 59 -5,-0.4 -1,-0.4 -6,-0.3 4,-0.4 -0.808 97.1 -78.7-152.9-167.8 22.7 35.8 10.1 57 57 A I S > S+ 0 0 49 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.404 90.2 101.7 -88.9 6.8 19.9 38.4 10.1 58 58 A Q H > S+ 0 0 87 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.926 85.8 39.9 -54.8 -59.7 20.9 40.4 7.0 59 59 A F H > S+ 0 0 21 -3,-0.3 4,-2.5 -9,-0.3 -1,-0.2 0.897 113.6 55.7 -64.2 -36.9 18.4 39.1 4.6 60 60 A L H > S+ 0 0 0 -4,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.943 105.5 51.6 -62.3 -45.2 15.7 39.1 7.2 61 61 A N H X S+ 0 0 43 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.841 109.4 51.4 -56.7 -35.5 16.2 42.8 7.9 62 62 A Q H X S+ 0 0 57 -4,-1.6 4,-2.6 2,-0.2 20,-0.3 0.904 108.7 50.4 -68.4 -40.1 15.9 43.5 4.1 63 63 A I H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.946 111.1 49.2 -59.9 -43.8 12.6 41.6 4.0 64 64 A K H X S+ 0 0 54 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.919 110.8 49.6 -63.3 -44.0 11.3 43.6 6.9 65 65 A E H X S+ 0 0 89 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.890 108.3 54.1 -62.9 -39.4 12.4 46.9 5.3 66 66 A D H X S+ 0 0 2 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.932 110.5 46.3 -55.6 -49.3 10.6 45.9 2.0 67 67 A I H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.890 110.7 51.9 -60.8 -43.0 7.4 45.2 4.0 68 68 A Q H X S+ 0 0 83 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.851 107.1 54.2 -64.8 -36.5 7.7 48.5 5.8 69 69 A S H X S+ 0 0 37 -4,-2.1 4,-3.2 2,-0.2 -2,-0.2 0.930 110.6 46.1 -58.6 -47.4 8.1 50.3 2.4 70 70 A I H < S+ 0 0 1 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.912 113.7 48.8 -60.0 -44.3 4.9 48.8 1.2 71 71 A E H < S+ 0 0 92 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.917 118.7 37.8 -65.0 -45.2 3.1 49.6 4.4 72 72 A K H < S+ 0 0 147 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.931 134.5 21.1 -77.0 -41.4 4.2 53.3 4.4 73 73 A Y >< + 0 0 121 -4,-3.2 3,-1.5 -5,-0.2 -1,-0.2 -0.646 66.5 168.6-126.7 75.4 4.0 53.9 0.6 74 74 A P T 3 S+ 0 0 41 0, 0.0 -1,-0.1 0, 0.0 21,-0.1 0.761 79.4 41.0 -61.9 -24.8 1.7 51.4 -0.9 75 75 A Y T 3 S+ 0 0 159 2,-0.1 2,-0.3 20,-0.0 -5,-0.1 0.269 92.7 98.8-107.9 6.5 1.5 53.2 -4.3 76 76 A E S < S- 0 0 117 -3,-1.5 2,-0.4 -7,-0.2 -3,-0.1 -0.736 80.1-107.6 -94.7 149.6 5.1 54.2 -4.8 77 77 A Y - 0 0 134 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.598 41.9-164.5 -65.0 126.4 7.6 52.4 -7.0 78 78 A H - 0 0 21 -2,-0.4 2,-1.1 2,-0.0 -12,-0.0 -0.955 26.0-139.8-118.9 139.7 10.1 50.6 -4.7 79 79 A H - 0 0 163 -2,-0.4 2,-0.1 2,-0.0 -2,-0.0 -0.783 37.4-143.4 -86.4 90.8 13.5 49.1 -5.4 80 80 A F - 0 0 23 -2,-1.1 4,-0.2 1,-0.1 -17,-0.1 -0.367 12.4-155.0 -67.5 137.8 13.1 46.1 -3.1 81 81 A Q S S+ 0 0 93 -19,-0.3 -18,-0.1 2,-0.1 -1,-0.1 0.677 78.9 35.3 -83.5 -23.0 16.1 44.9 -1.3 82 82 A S S S- 0 0 22 -20,-0.3 2,-0.8 1,-0.2 -19,-0.1 0.588 125.2 -13.4-104.3-108.5 15.1 41.3 -0.8 83 83 A D > - 0 0 15 1,-0.2 4,-2.2 2,-0.0 5,-0.2 -0.855 59.9-166.7-102.3 105.9 13.1 39.1 -3.2 84 84 A R H > S+ 0 0 103 -2,-0.8 4,-2.7 1,-0.2 5,-0.2 0.869 82.3 54.2 -61.4 -43.0 11.7 41.6 -5.8 85 85 A R H > S+ 0 0 112 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.930 113.2 43.0 -58.6 -43.0 9.2 39.2 -7.4 86 86 A I H > S+ 0 0 2 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.904 113.9 49.8 -70.5 -43.5 7.6 38.4 -4.1 87 87 A M H X S+ 0 0 3 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.868 108.8 53.2 -69.7 -31.8 7.5 42.0 -2.8 88 88 A M H X S+ 0 0 29 -4,-2.7 4,-2.0 -5,-0.2 -1,-0.2 0.944 111.3 46.0 -63.3 -45.6 5.9 43.3 -6.1 89 89 A A H X S+ 0 0 0 -4,-1.8 4,-2.5 -5,-0.2 -2,-0.2 0.928 113.2 49.7 -61.6 -47.1 3.1 40.7 -5.7 90 90 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.934 110.0 50.5 -57.0 -47.1 2.7 41.5 -2.0 91 91 A Q H X S+ 0 0 13 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.919 109.4 51.9 -58.2 -35.6 2.5 45.2 -2.9 92 92 A H H X S+ 0 0 59 -4,-2.0 4,-0.6 1,-0.2 3,-0.5 0.940 109.9 48.4 -67.0 -45.1 -0.1 44.4 -5.5 93 93 A V H >X S+ 0 0 5 -4,-2.5 4,-1.6 1,-0.2 3,-1.4 0.929 108.3 55.5 -57.6 -43.6 -2.1 42.5 -2.9 94 94 A A H 3< S+ 0 0 17 -4,-2.9 5,-0.2 1,-0.3 -1,-0.2 0.741 100.0 58.5 -63.0 -29.3 -1.8 45.5 -0.4 95 95 A Q H 3< S+ 0 0 59 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.692 117.3 33.9 -71.0 -19.9 -3.3 48.0 -2.9 96 96 A H H << S+ 0 0 125 -3,-1.4 2,-0.3 -4,-0.6 -2,-0.2 0.572 121.1 43.5-108.6 -16.0 -6.5 45.8 -3.0 97 97 A K S < S- 0 0 86 -4,-1.6 2,-1.3 -5,-0.1 -1,-0.2 -0.985 79.4-113.8-140.3 144.6 -6.7 44.5 0.5 98 98 A N - 0 0 118 -2,-0.3 2,-0.3 -3,-0.1 -4,-0.1 -0.626 41.5-163.5 -76.5 91.8 -6.3 45.7 4.1 99 99 A I - 0 0 6 -2,-1.3 2,-1.6 -5,-0.2 3,-0.1 -0.630 21.4-128.4 -80.9 135.8 -3.2 43.7 5.2 100 100 A A >> + 0 0 28 -2,-0.3 3,-1.3 40,-0.2 4,-1.0 -0.614 29.9 179.9 -80.3 87.2 -2.4 43.4 8.9 101 101 A F H 3> S+ 0 0 29 -2,-1.6 4,-2.0 1,-0.3 3,-0.3 0.829 75.5 62.2 -60.4 -34.4 1.3 44.6 8.7 102 102 A Q H 3> S+ 0 0 112 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.789 98.2 59.5 -62.6 -23.9 1.8 44.2 12.5 103 103 A S H <> S+ 0 0 8 -3,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.911 104.3 48.0 -75.6 -36.6 1.1 40.5 12.0 104 104 A F H X S+ 0 0 1 -4,-1.0 4,-2.9 -3,-0.3 5,-0.2 0.905 111.7 52.1 -61.9 -38.3 4.1 40.2 9.5 105 105 A Y H X S+ 0 0 23 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.900 107.6 50.9 -68.1 -33.8 6.2 42.1 12.1 106 106 A N H X S+ 0 0 40 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.912 110.9 49.4 -64.6 -43.1 5.2 39.6 14.8 107 107 A L H X S+ 0 0 1 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.931 110.8 48.5 -60.4 -50.0 6.2 36.8 12.6 108 108 A I H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.878 109.5 53.9 -58.4 -38.3 9.5 38.3 11.8 109 109 A D H X S+ 0 0 69 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.876 105.2 53.6 -66.9 -34.1 10.1 38.9 15.6 110 110 A T H X S+ 0 0 17 -4,-1.8 4,-1.4 22,-0.2 -2,-0.2 0.926 109.1 49.9 -65.9 -41.6 9.5 35.2 16.2 111 111 A V H X S+ 0 0 16 -4,-2.1 4,-0.7 2,-0.2 3,-0.4 0.923 107.4 51.7 -58.8 -50.3 12.2 34.4 13.6 112 112 A Y H >< S+ 0 0 38 -4,-2.3 3,-1.0 1,-0.2 4,-0.3 0.912 111.5 50.6 -50.6 -42.7 14.8 36.8 15.2 113 113 A K H >< S+ 0 0 128 -4,-1.9 3,-1.6 1,-0.3 -1,-0.2 0.815 96.6 67.6 -67.6 -30.0 14.1 35.0 18.5 114 114 A D H >< S+ 0 0 43 -4,-1.4 3,-1.1 -3,-0.4 -1,-0.3 0.692 83.5 72.8 -74.0 -16.4 14.5 31.6 17.1 115 115 A Q T << S+ 0 0 86 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.831 108.7 34.1 -58.9 -36.9 18.2 32.3 16.6 116 116 A H T < S+ 0 0 132 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.1 -0.443 92.9 174.6-115.3 55.4 18.6 32.0 20.4 117 117 A F < + 0 0 40 -3,-1.1 2,-0.4 -2,-0.0 -3,-0.1 -0.349 9.8 178.6 -64.4 134.1 15.9 29.3 20.8 118 118 A T - 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