==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 21-MAR-12 4E9Z . 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) . 14122.0 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 . 25 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 60.9 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 0 0 2 2 0 0 0 2 0 1 2 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 0 152 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 117.3 -32.8 16.9 35.0 2 2 A T > - 0 0 81 1,-0.1 4,-1.7 0, 0.0 5,-0.1 -0.383 360.0-103.0 -84.6 172.9 -36.1 17.9 33.4 3 3 A M H > S+ 0 0 151 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.917 124.8 51.0 -58.2 -43.5 -38.3 15.8 31.0 4 4 A M H > S+ 0 0 39 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.847 105.5 55.2 -66.4 -39.0 -37.0 17.8 28.1 5 5 A D H > S+ 0 0 57 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.871 106.6 52.3 -52.7 -46.2 -33.4 17.2 29.2 6 6 A M H X S+ 0 0 104 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.885 106.7 52.2 -58.5 -46.1 -34.1 13.5 29.1 7 7 A N H X S+ 0 0 11 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.932 113.0 44.9 -56.4 -48.5 -35.5 13.7 25.5 8 8 A F H X S+ 0 0 4 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.908 109.5 54.5 -62.6 -41.9 -32.3 15.5 24.4 9 9 A K H X S+ 0 0 140 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.915 108.6 50.4 -62.9 -36.3 -30.0 13.1 26.2 10 10 A Y H X S+ 0 0 33 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.956 108.2 50.9 -63.4 -47.3 -31.7 10.3 24.3 11 11 A C H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.913 109.3 53.5 -53.0 -39.2 -31.2 12.1 21.0 12 12 A H H X S+ 0 0 22 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.908 104.9 53.4 -62.3 -43.9 -27.5 12.4 22.0 13 13 A K H X S+ 0 0 104 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.890 107.3 51.5 -60.3 -39.9 -27.2 8.7 22.6 14 14 A I H X S+ 0 0 16 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.943 112.8 45.3 -66.1 -39.3 -28.6 8.0 19.1 15 15 A M H X S+ 0 0 1 -4,-1.9 4,-2.6 1,-0.2 8,-0.3 0.935 113.1 48.0 -73.6 -46.9 -26.0 10.3 17.5 16 16 A K H < S+ 0 0 90 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.890 111.6 51.9 -56.0 -46.6 -22.9 9.0 19.6 17 17 A K H < S+ 0 0 114 -4,-2.1 3,-0.3 -5,-0.2 -2,-0.2 0.939 118.3 34.8 -59.4 -47.9 -23.8 5.4 18.8 18 18 A H H < S+ 0 0 85 -4,-2.0 2,-0.3 1,-0.2 -2,-0.2 0.796 129.0 25.2 -86.2 -26.4 -24.1 5.8 15.1 19 19 A S X + 0 0 9 -4,-2.6 4,-2.0 -5,-0.2 5,-0.2 -0.710 50.2 175.7-140.8 97.3 -21.4 8.4 14.4 20 20 A K H > S+ 0 0 121 -2,-0.3 4,-2.2 -3,-0.3 5,-0.1 0.837 85.2 54.4 -63.9 -32.7 -18.5 8.8 16.7 21 21 A S H > S+ 0 0 13 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.951 112.0 39.7 -66.3 -48.9 -16.9 11.4 14.4 22 22 A F H > S+ 0 0 31 2,-0.2 4,-3.3 1,-0.2 5,-0.4 0.903 117.0 51.4 -72.3 -35.7 -19.9 13.8 14.2 23 23 A S H X S+ 0 0 7 -4,-2.0 4,-2.3 -8,-0.3 -1,-0.2 0.966 107.5 53.3 -62.0 -45.7 -20.6 13.3 17.8 24 24 A Y H < S+ 0 0 59 -4,-2.2 -2,-0.2 -5,-0.2 4,-0.2 0.940 118.9 34.8 -58.4 -45.0 -17.0 14.1 18.7 25 25 A A H >< S+ 0 0 0 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.966 118.5 46.1 -74.4 -53.3 -17.1 17.4 16.7 26 26 A F H >< S+ 0 0 18 -4,-3.3 3,-1.7 1,-0.3 -1,-0.2 0.756 98.9 69.0 -73.5 -20.6 -20.6 18.6 17.3 27 27 A D T 3< S+ 0 0 28 -4,-2.3 -1,-0.3 -5,-0.4 -2,-0.2 0.634 88.9 68.7 -66.8 -9.8 -20.6 18.0 21.0 28 28 A L T < S+ 0 0 77 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.605 80.0 103.7 -84.7 -8.1 -18.0 20.8 21.2 29 29 A L S < S- 0 0 8 -3,-1.7 208,-0.1 -4,-0.2 6,-0.0 -0.244 90.1 -83.9 -65.5 157.5 -20.8 23.3 20.2 30 30 A P >> - 0 0 58 0, 0.0 4,-2.6 0, 0.0 3,-0.5 -0.300 53.6 -98.7 -55.4 149.5 -22.3 25.6 22.9 31 31 A E H 3> S+ 0 0 98 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.806 118.8 46.0 -49.1 -49.3 -25.1 23.8 24.8 32 32 A D H 3> S+ 0 0 128 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.892 116.6 47.1 -66.5 -31.3 -28.2 25.1 23.0 33 33 A Q H <> S+ 0 0 45 -3,-0.5 4,-2.1 2,-0.2 -2,-0.2 0.924 111.5 48.1 -76.0 -44.1 -26.6 24.5 19.6 34 34 A R H X S+ 0 0 65 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.921 110.2 52.1 -61.2 -44.8 -25.4 21.0 20.2 35 35 A K H X S+ 0 0 28 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.906 108.8 51.4 -58.6 -41.1 -28.7 19.9 21.7 36 36 A A H X S+ 0 0 9 -4,-1.5 4,-2.2 -5,-0.2 -1,-0.2 0.919 110.4 49.5 -61.8 -39.0 -30.4 21.2 18.5 37 37 A V H X S+ 0 0 2 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.896 107.8 53.5 -66.0 -41.7 -28.0 19.2 16.4 38 38 A W H X S+ 0 0 11 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.913 110.5 46.7 -56.4 -47.3 -28.6 16.0 18.4 39 39 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.924 115.3 44.7 -63.8 -45.3 -32.4 16.3 17.9 40 40 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.964 115.5 48.5 -65.8 -48.1 -32.1 16.9 14.1 41 41 A Y H X S+ 0 0 41 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.892 110.9 50.0 -55.0 -45.1 -29.5 14.2 13.7 42 42 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.894 109.7 51.1 -64.7 -40.4 -31.7 11.7 15.7 43 43 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.934 110.7 48.7 -58.7 -48.5 -34.7 12.4 13.6 44 44 A C H X S+ 0 0 15 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.922 111.6 50.1 -58.6 -44.3 -32.7 11.9 10.4 45 45 A R H X S+ 0 0 55 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.890 108.3 51.6 -60.1 -43.6 -31.3 8.6 11.8 46 46 A K H X S+ 0 0 54 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.908 110.7 50.2 -59.9 -40.9 -34.8 7.3 12.7 47 47 A I H >< S+ 0 0 0 -4,-2.4 3,-1.4 1,-0.2 4,-0.4 0.966 108.9 51.0 -60.4 -52.9 -35.9 8.1 9.1 48 48 A D H 3< S+ 0 0 73 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.854 118.1 38.4 -53.2 -36.0 -32.9 6.2 7.7 49 49 A D H 3< S+ 0 0 70 -4,-2.0 3,-0.5 1,-0.2 4,-0.3 0.392 89.1 99.3 -94.9 -0.2 -33.7 3.1 9.8 50 50 A S S X< S+ 0 0 1 -3,-1.4 3,-1.2 -4,-0.6 4,-0.5 0.790 71.9 59.2 -64.3 -34.4 -37.5 3.2 9.6 51 51 A I T 3> S+ 0 0 30 -4,-0.4 4,-1.7 -3,-0.3 3,-0.4 0.900 100.6 57.0 -68.6 -36.0 -38.2 0.7 6.9 52 52 A D T 34 S+ 0 0 150 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.2 0.533 83.8 84.4 -73.5 -5.1 -36.5 -2.2 8.8 53 53 A V T <4 S- 0 0 80 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.1 0.975 123.7 -9.5 -60.6 -55.9 -38.8 -1.8 11.9 54 54 A Y T 4 S- 0 0 163 -4,-0.5 -2,-0.2 -3,-0.4 -1,-0.1 0.617 105.1 -99.8-107.9 -28.0 -41.6 -4.0 10.5 55 55 A G S < S+ 0 0 56 -4,-1.7 2,-0.2 1,-0.4 -3,-0.2 0.463 93.2 58.1 112.1 9.5 -40.3 -4.3 6.9 56 56 A D S S- 0 0 56 -5,-0.4 -1,-0.4 -6,-0.3 3,-0.4 -0.771 98.5 -73.7-150.5-164.7 -42.5 -1.6 5.1 57 57 A I S > S+ 0 0 46 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.439 91.1 101.1 -84.2 0.5 -43.4 2.0 5.1 58 58 A Q H > S+ 0 0 93 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.907 86.4 38.8 -49.3 -64.9 -45.6 2.1 8.2 59 59 A F H > S+ 0 0 26 -3,-0.4 4,-2.2 -9,-0.3 -1,-0.2 0.889 114.3 56.3 -60.0 -37.1 -43.2 3.6 10.7 60 60 A L H > S+ 0 0 0 -4,-0.4 4,-2.1 1,-0.2 -2,-0.2 0.934 105.5 50.6 -63.1 -42.8 -41.9 6.0 8.1 61 61 A N H X S+ 0 0 45 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.872 109.2 52.8 -63.9 -31.8 -45.4 7.4 7.4 62 62 A Q H X S+ 0 0 61 -4,-1.6 4,-2.3 -5,-0.2 19,-0.4 0.902 108.0 49.2 -71.7 -39.0 -45.8 8.0 11.2 63 63 A I H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.903 111.5 51.1 -57.7 -44.6 -42.5 9.9 11.5 64 64 A K H X S+ 0 0 52 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.914 109.0 49.1 -64.6 -42.2 -43.6 12.0 8.5 65 65 A E H X S+ 0 0 86 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.895 109.5 53.9 -64.2 -38.8 -47.0 12.8 10.1 66 66 A D H X S+ 0 0 2 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.938 110.0 46.1 -54.7 -50.9 -45.2 13.7 13.3 67 67 A I H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.898 111.1 52.1 -62.8 -40.9 -43.0 16.2 11.5 68 68 A Q H X S+ 0 0 83 -4,-2.4 4,-2.4 2,-0.2 5,-0.3 0.870 106.4 54.8 -62.2 -38.3 -46.0 17.6 9.6 69 69 A S H X S+ 0 0 39 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.941 109.9 46.9 -58.9 -43.8 -47.8 18.1 13.0 70 70 A I H < S+ 0 0 1 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.922 112.6 49.0 -65.7 -41.4 -44.8 20.1 14.2 71 71 A E H < S+ 0 0 90 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.912 118.6 37.8 -64.5 -46.7 -44.7 22.2 11.1 72 72 A K H < S+ 0 0 145 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.896 133.6 22.7 -76.3 -39.7 -48.4 23.0 11.0 73 73 A Y >< + 0 0 113 -4,-3.0 3,-1.5 -5,-0.3 -1,-0.2 -0.603 66.8 167.6-125.5 73.1 -48.9 23.4 14.8 74 74 A P T 3 S+ 0 0 42 0, 0.0 -1,-0.1 0, 0.0 21,-0.1 0.816 79.5 39.1 -62.7 -26.3 -45.5 24.2 16.3 75 75 A Y T 3 S+ 0 0 159 2,-0.1 2,-0.3 20,-0.0 -5,-0.1 0.290 94.6 98.3-106.0 7.3 -46.9 25.3 19.8 76 76 A E S < S- 0 0 112 -3,-1.5 2,-0.4 -7,-0.2 -3,-0.1 -0.695 80.4-105.7 -95.5 151.8 -49.7 22.7 20.2 77 77 A Y - 0 0 133 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.629 41.1-164.9 -72.2 127.2 -49.4 19.6 22.3 78 78 A H - 0 0 20 -2,-0.4 2,-0.9 -5,-0.0 -12,-0.0 -0.932 24.7-141.3-117.5 139.4 -49.1 16.6 20.0 79 79 A H - 0 0 161 -2,-0.4 2,-0.0 2,-0.0 -2,-0.0 -0.846 38.1-141.2 -88.8 94.3 -49.6 12.9 20.8 80 80 A F - 0 0 25 -2,-0.9 4,-0.2 1,-0.1 -17,-0.1 -0.333 14.5-155.4 -69.6 141.8 -46.7 11.7 18.5 81 81 A Q S S+ 0 0 90 -19,-0.4 -18,-0.2 2,-0.1 -1,-0.1 0.656 79.2 31.8 -85.7 -24.8 -47.1 8.5 16.5 82 82 A S S S- 0 0 22 -20,-0.3 2,-0.9 1,-0.2 -19,-0.1 0.449 125.7 -11.1-105.5-111.4 -43.5 7.5 16.1 83 83 A D > - 0 0 13 1,-0.2 4,-2.2 2,-0.1 3,-0.3 -0.768 59.4-167.6 -95.9 103.8 -40.6 8.2 18.6 84 84 A R H > S+ 0 0 103 -2,-0.9 4,-2.7 1,-0.2 5,-0.3 0.863 82.5 54.7 -59.9 -44.0 -42.1 10.6 21.2 85 85 A R H > S+ 0 0 113 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.918 112.6 42.6 -57.4 -43.6 -38.8 11.6 22.8 86 86 A I H > S+ 0 0 0 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.903 114.5 50.2 -72.5 -40.3 -37.2 12.6 19.5 87 87 A M H X S+ 0 0 3 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.894 107.7 52.5 -72.2 -36.1 -40.3 14.5 18.3 88 88 A M H X S+ 0 0 27 -4,-2.7 4,-1.9 -5,-0.2 -1,-0.2 0.925 112.6 46.7 -59.8 -42.4 -40.7 16.5 21.5 89 89 A A H X S+ 0 0 0 -4,-1.7 4,-2.6 -5,-0.3 -2,-0.2 0.923 112.2 49.1 -66.5 -43.6 -37.1 17.6 21.1 90 90 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.945 110.8 51.2 -60.2 -42.3 -37.5 18.4 17.5 91 91 A Q H X S+ 0 0 12 -4,-2.8 4,-1.3 1,-0.2 -1,-0.2 0.896 107.8 52.4 -60.2 -38.2 -40.6 20.4 18.3 92 92 A H H >X S+ 0 0 59 -4,-1.9 4,-0.6 1,-0.2 3,-0.6 0.951 110.4 48.2 -65.2 -46.4 -38.6 22.2 21.0 93 93 A V H >X S+ 0 0 7 -4,-2.6 4,-2.0 1,-0.2 3,-1.7 0.926 107.9 55.6 -51.8 -45.5 -36.0 23.1 18.4 94 94 A A H 3< S+ 0 0 17 -4,-2.6 -1,-0.2 1,-0.3 5,-0.2 0.720 99.8 59.4 -70.1 -24.0 -38.6 24.3 15.9 95 95 A Q H << S+ 0 0 57 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.677 117.7 32.1 -72.1 -18.6 -40.1 26.8 18.4 96 96 A H H << S+ 0 0 132 -3,-1.7 2,-0.3 -4,-0.6 -2,-0.2 0.604 121.2 46.7-111.2 -18.7 -36.6 28.5 18.6 97 97 A K S < S- 0 0 83 -4,-2.0 2,-1.5 -5,-0.1 -1,-0.2 -0.957 78.8-115.5-133.5 147.6 -35.3 27.9 15.0 98 98 A N - 0 0 117 -2,-0.3 2,-0.3 -3,-0.1 -4,-0.1 -0.598 41.8-163.3 -79.7 87.0 -36.6 28.3 11.4 99 99 A I - 0 0 7 -2,-1.5 2,-1.5 -5,-0.2 3,-0.1 -0.555 20.7-129.2 -78.4 134.2 -36.4 24.6 10.3 100 100 A A >> + 0 0 28 -2,-0.3 4,-1.1 39,-0.2 3,-1.0 -0.598 29.6 179.7 -79.5 87.4 -36.6 23.8 6.6 101 101 A F H 3> S+ 0 0 26 -2,-1.5 4,-2.1 1,-0.3 3,-0.3 0.850 75.6 61.8 -62.3 -32.1 -39.3 21.2 6.7 102 102 A Q H 3> S+ 0 0 113 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.811 98.2 60.7 -66.5 -23.2 -39.3 20.5 3.0 103 103 A S H <> S+ 0 0 9 -3,-1.0 4,-1.8 2,-0.2 -1,-0.2 0.916 104.2 46.7 -70.9 -38.8 -35.7 19.3 3.5 104 104 A F H X S+ 0 0 1 -4,-1.1 4,-2.8 -3,-0.3 -2,-0.2 0.898 112.1 52.1 -62.5 -40.4 -37.0 16.6 5.9 105 105 A Y H X S+ 0 0 22 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.889 106.8 52.2 -68.1 -34.0 -39.6 15.7 3.4 106 106 A N H X S+ 0 0 44 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.904 110.6 48.5 -61.6 -43.8 -37.0 15.4 0.6 107 107 A L H X S+ 0 0 6 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.935 110.8 50.5 -60.9 -47.9 -35.0 13.1 2.9 108 108 A I H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.902 109.0 51.4 -57.2 -40.6 -38.1 11.0 3.6 109 109 A D H X S+ 0 0 68 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.883 106.8 54.3 -67.4 -35.5 -38.9 10.8 -0.2 110 110 A T H X S+ 0 0 20 -4,-1.9 4,-1.9 22,-0.2 -2,-0.2 0.945 108.7 49.2 -64.1 -42.7 -35.4 9.5 -0.8 111 111 A V H X S+ 0 0 12 -4,-2.3 4,-0.8 1,-0.2 -2,-0.2 0.943 109.1 50.9 -57.4 -50.6 -35.9 6.8 1.7 112 112 A Y H >< S+ 0 0 39 -4,-2.4 3,-0.6 1,-0.2 4,-0.2 0.869 113.4 47.1 -49.1 -44.9 -39.3 5.7 0.2 113 113 A K H >< S+ 0 0 137 -4,-2.0 3,-2.1 1,-0.2 -1,-0.2 0.833 98.3 68.1 -69.8 -32.0 -37.5 5.5 -3.2 114 114 A D H >< S+ 0 0 41 -4,-1.9 3,-1.2 1,-0.3 -1,-0.2 0.724 85.5 72.2 -73.4 -14.7 -34.6 3.6 -1.9 115 115 A Q T << S+ 0 0 76 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.753 103.9 39.0 -57.5 -38.3 -37.1 0.7 -1.4 116 116 A H T < S+ 0 0 141 -3,-2.1 -1,-0.3 -4,-0.2 -2,-0.1 -0.299 93.7 177.7-106.7 44.4 -37.1 0.1 -5.2 117 117 A F < + 0 0 37 -3,-1.2 2,-0.4 3,-0.0 -3,-0.1 -0.217 10.0 173.8 -54.7 128.8 -33.4 0.8 -5.5 118 118 A T - 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0 0 34 -2,-0.4 -62,-0.4 1,-0.1 -9,-0.0 -0.997 2.8-180.0-127.6 129.5 -23.8 -0.2 -5.4 183 183 A Y + 0 0 26 -2,-0.4 2,-0.1 -14,-0.1 -1,-0.1 0.539 52.0 101.2-107.8 -17.2 -23.7 3.6 -5.4 184 184 A F S S- 0 0 4 -15,-0.1 -64,-0.3 1,-0.1 2,-0.1 -0.505 84.1-105.3 -61.0 142.6 -21.0 4.1 -8.1 185 185 A S > - 0 0 0 -2,-0.1 4,-2.5 1,-0.1 -64,-0.2 -0.417 12.3-126.5 -75.9 149.8 -22.8 5.0 -11.3 186 186 A K H > S+ 0 0 92 -66,-3.2 4,-2.7 1,-0.2 5,-0.3 0.907 111.7 55.9 -55.8 -42.2 -23.2 2.6 -14.3 187 187 A Q H > S+ 0 0 77 -66,-2.2 4,-2.6 -67,-0.2 -1,-0.2 0.954 112.5 40.6 -54.4 -47.2 -21.6 5.2 -16.6 188 188 A R H > S+ 0 0 46 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.865 113.2 53.0 -78.7 -29.9 -18.5 5.4 -14.4 189 189 A L H <>S+ 0 0 15 -4,-2.5 5,-2.5 2,-0.2 -1,-0.2 0.913 113.0 45.6 -70.5 -38.8 -18.3 1.7 -13.7 190 190 A K H ><5S+ 0 0 177 -4,-2.7 3,-1.3 3,-0.2 -2,-0.2 0.938 110.2 54.0 -66.1 -47.6 -18.4 1.0 -17.5 191 191 A Q H 3<5S+ 0 0 96 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.824 115.8 37.5 -55.0 -39.9 -15.9 3.7 -18.2 192 192 A Y T 3<5S- 0 0 50 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.295 109.1-121.7 -97.5 1.0 -13.3 2.3 -15.8 193 193 A E T < 5 + 0 0 144 -3,-1.3 2,-0.4 -4,-0.2 -3,-0.2 0.937 58.2 152.2 58.8 60.6 -14.1 -1.3 -16.6 194 194 A V < - 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0 0 49 1,-0.0 4,-2.0 0, 0.0 5,-0.1 -0.900 47.5 -85.7-161.8 176.0 -6.8 -4.0 -9.1 206 206 A N H > S+ 0 0 100 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.804 122.5 56.1 -62.9 -36.1 -5.7 -0.8 -10.8 207 207 A H H > S+ 0 0 63 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.954 109.7 45.7 -60.8 -48.0 -9.1 -0.1 -12.6 208 208 A Y H > S+ 0 0 2 2,-0.2 4,-3.6 1,-0.2 5,-0.3 0.953 111.9 51.8 -58.8 -49.6 -11.0 -0.2 -9.2 209 209 A I H X S+ 0 0 47 -4,-2.0 4,-3.0 1,-0.2 -1,-0.2 0.917 109.9 49.0 -58.2 -42.6 -8.4 2.1 -7.6 210 210 A D H X S+ 0 0 87 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.904 113.1 47.7 -62.9 -43.6 -8.7 4.6 -10.5 211 211 A L H X S+ 0 0 0 -4,-2.5 4,-1.6 2,-0.2 3,-0.2 0.957 113.1 47.9 -62.1 -49.3 -12.5 4.5 -10.2 212 212 A W H X S+ 0 0 1 -4,-3.6 4,-2.6 1,-0.2 3,-0.2 0.942 113.0 48.2 -55.5 -46.6 -12.3 5.0 -6.4 213 213 A E H X S+ 0 0 52 -4,-3.0 4,-2.2 -5,-0.3 -1,-0.2 0.791 102.1 63.5 -69.0 -30.0 -9.9 7.8 -6.7 214 214 A Y H X S+ 0 0 72 -4,-1.7 4,-1.1 -3,-0.2 -1,-0.2 0.948 111.6 37.4 -53.4 -53.8 -12.0 9.5 -9.4 215 215 A Y H X S+ 0 0 1 -4,-1.6 4,-2.6 -3,-0.2 -2,-0.2 0.893 112.5 57.4 -67.0 -39.5 -14.8 9.9 -6.7 216 216 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.882 104.5 52.7 -60.1 -37.5 -12.4 10.7 -3.9 217 217 A A H X S+ 0 0 54 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.872 107.6 52.4 -70.9 -29.1 -11.0 13.6 -5.9 218 218 A I H X S+ 0 0 39 -4,-1.1 4,-2.3 2,-0.2 -2,-0.2 0.976 110.7 46.6 -64.3 -50.9 -14.5 14.9 -6.3 219 219 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.902 112.8 50.8 -59.5 -40.3 -15.1 14.7 -2.5 220 220 A E H X S+ 0 0 46 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.897 109.5 48.2 -65.9 -40.8 -11.8 16.4 -1.8 221 221 A K H X S+ 0 0 109 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.902 112.1 50.3 -66.4 -39.8 -12.4 19.4 -4.2 222 222 A D H X S+ 0 0 40 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.881 109.2 51.8 -63.0 -41.4 -15.8 19.9 -2.7 223 223 A F H X S+ 0 0 28 -4,-2.0 4,-2.8 -5,-0.2 -2,-0.2 0.909 107.8 51.7 -60.6 -45.8 -14.3 19.8 0.8 224 224 A R H X S+ 0 0 134 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.946 108.8 51.5 -57.9 -45.9 -11.8 22.5 -0.2 225 225 A D H X S+ 0 0 47 -4,-2.3 4,-0.7 2,-0.2 -2,-0.2 0.922 110.6 47.8 -60.4 -42.9 -14.6 24.7 -1.6 226 226 A V H >< S+ 0 0 0 -4,-2.3 3,-1.8 1,-0.2 -2,-0.2 0.961 110.6 51.8 -58.0 -51.2 -16.5 24.4 1.7 227 227 A M H >< S+ 0 0 31 -4,-2.8 3,-1.3 1,-0.3 -2,-0.2 0.874 107.0 53.7 -54.4 -38.6 -13.4 25.2 3.8 228 228 A D H 3< S+ 0 0 127 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.662 113.8 42.1 -71.7 -15.7 -12.8 28.3 1.6 229 229 A Q T X< S+ 0 0 56 -3,-1.8 3,-2.0 -4,-0.7 -1,-0.3 0.072 76.0 121.6-113.8 20.5 -16.4 29.4 2.4 230 230 A I G X + 0 0 14 -3,-1.3 3,-2.0 1,-0.3 -1,-0.1 0.740 57.7 77.7 -55.7 -25.7 -16.3 28.5 6.1 231 231 A K G 3 S+ 0 0 166 1,-0.3 -1,-0.3 -3,-0.2 7,-0.1 0.606 73.3 78.3 -67.2 -7.5 -17.1 32.1 7.1 232 232 A V G < S+ 0 0 21 -3,-2.0 -84,-0.3 -80,-0.1 -1,-0.3 0.705 87.8 76.4 -68.0 -18.7 -20.8 31.6 6.2 233 233 A F S < S- 0 0 7 -3,-2.0 -87,-0.3 -4,-0.2 5,-0.1 -0.608 98.8 -86.0 -97.3 157.7 -21.1 29.8 9.5 234 234 A S > - 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0 0 118 -3,-1.8 -3,-0.2 1,-0.3 -55,-0.2 0.825 61.4 -67.1 56.1 35.5 -5.5 -0.9 0.4 260 260 A Y T 3 > - 0 0 103 -2,-0.7 4,-1.7 1,-0.1 3,-0.6 -0.213 17.0-119.0 -43.8 144.7 -9.0 6.3 15.7 270 270 A K H 3> S+ 0 0 155 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.834 115.1 56.3 -53.5 -40.3 -10.3 8.6 18.5 271 271 A R H 3> S+ 0 0 165 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.902 105.5 52.3 -66.1 -36.2 -6.7 9.7 19.3 272 272 A K H <> S+ 0 0 64 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.869 104.1 55.9 -60.4 -43.3 -6.3 10.9 15.7 273 273 A K H X S+ 0 0 17 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.903 107.0 50.5 -54.7 -43.2 -9.5 12.9 15.9 274 274 A A H X S+ 0 0 34 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.887 107.3 54.0 -67.2 -33.8 -8.0 14.7 19.0 275 275 A K H X S+ 0 0 119 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.954 108.5 48.0 -63.0 -47.8 -4.8 15.4 17.0 276 276 A L H X S+ 0 0 10 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.879 110.0 53.5 -61.1 -36.9 -6.8 17.1 14.2 277 277 A F H X S+ 0 0 48 -4,-2.0 4,-3.7 2,-0.2 -1,-0.2 0.887 108.3 49.6 -64.0 -42.0 -8.7 19.1 16.7 278 278 A H H X S+ 0 0 139 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.962 109.9 51.0 -59.1 -49.9 -5.4 20.3 18.2 279 279 A E H X S+ 0 0 98 -4,-2.7 4,-1.1 1,-0.2 -2,-0.2 0.877 120.1 36.3 -53.1 -42.5 -4.2 21.3 14.7 280 280 A I H X S+ 0 0 6 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.888 109.7 59.6 -78.4 -47.8 -7.4 23.2 14.1 281 281 A N H < S+ 0 0 88 -4,-3.7 -2,-0.2 1,-0.2 -3,-0.2 0.795 103.9 55.6 -53.4 -30.3 -7.9 24.6 17.6 282 282 A S H < S+ 0 0 87 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.988 103.8 51.8 -65.4 -55.6 -4.5 26.3 17.2 283 283 A K H < 0 0 142 -4,-1.1 -2,-0.2 1,-0.3 -1,-0.2 0.761 360.0 360.0 -50.9 -34.3 -5.6 28.1 14.0 284 284 A Y < 0 0 96 -4,-1.6 -1,-0.3 -45,-0.0 -2,-0.2 0.696 360.0 360.0 -94.6 360.0 -8.7 29.4 15.8