==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 13-JAN-10 3ACY . COMPND 2 MOLECULE: DEHYDROSQUALENE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.I.LIU,W.Y.JENG,A.H.J.WANG,E.OLDFIELD . 284 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14184.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 211 74.3 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 . 7 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.5 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 0 0 1 3 0 0 0 3 0 0 2 1 1 0 0 1 0 2 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 0 156 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 128.4 47.7 16.8 80.2 2 2 A T > - 0 0 80 1,-0.1 4,-2.0 0, 0.0 5,-0.1 -0.416 360.0-103.4 -85.9 169.1 44.4 17.8 78.6 3 3 A M H > S+ 0 0 147 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.926 125.8 50.9 -53.0 -48.3 42.3 15.7 76.3 4 4 A M H > S+ 0 0 41 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.857 106.8 54.4 -62.5 -33.3 43.5 17.8 73.4 5 5 A D H > S+ 0 0 56 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.918 106.6 52.7 -62.0 -42.7 47.1 17.2 74.6 6 6 A M H X S+ 0 0 100 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.856 106.9 52.1 -59.6 -43.2 46.3 13.5 74.4 7 7 A N H X S+ 0 0 9 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.920 111.8 45.0 -60.4 -45.5 45.2 13.8 70.8 8 8 A F H X S+ 0 0 5 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.885 109.7 55.7 -70.6 -35.6 48.3 15.6 69.7 9 9 A K H X S+ 0 0 136 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.896 108.0 49.4 -60.5 -42.1 50.5 13.1 71.7 10 10 A Y H X S+ 0 0 35 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.942 110.0 50.1 -60.3 -47.6 48.9 10.2 69.7 11 11 A C H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.902 110.3 51.4 -54.8 -40.6 49.5 12.1 66.4 12 12 A H H X S+ 0 0 34 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.918 107.1 53.3 -62.1 -45.3 53.1 12.5 67.6 13 13 A K H X S+ 0 0 137 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.892 108.7 49.7 -53.7 -46.9 53.4 8.7 68.3 14 14 A I H X S+ 0 0 16 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.921 112.9 46.1 -61.7 -47.1 52.2 7.9 64.8 15 15 A M H X S+ 0 0 4 -4,-2.1 4,-2.8 1,-0.2 8,-0.3 0.925 113.3 47.8 -64.6 -46.5 54.7 10.3 63.2 16 16 A K H < S+ 0 0 99 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.864 113.1 49.8 -61.1 -39.5 57.7 9.1 65.3 17 17 A K H < S+ 0 0 141 -4,-2.2 3,-0.2 -5,-0.2 -1,-0.2 0.931 120.0 33.7 -64.8 -45.9 56.8 5.5 64.5 18 18 A H H < S+ 0 0 102 -4,-2.2 2,-0.4 1,-0.2 -2,-0.2 0.821 125.0 29.8 -88.8 -32.1 56.5 5.9 60.8 19 19 A S X + 0 0 11 -4,-2.8 4,-2.2 -5,-0.2 5,-0.3 -0.825 51.5 175.7-133.8 96.6 59.0 8.5 59.8 20 20 A K H > S+ 0 0 108 -2,-0.4 4,-1.9 -3,-0.2 -1,-0.1 0.855 86.0 52.3 -63.0 -33.4 62.1 8.7 61.9 21 21 A S H > S+ 0 0 14 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.944 112.7 39.7 -69.2 -51.2 63.5 11.4 59.5 22 22 A F H > S+ 0 0 34 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.910 116.5 50.4 -71.2 -36.8 60.6 13.7 59.5 23 23 A S H X S+ 0 0 3 -4,-2.2 4,-2.2 -8,-0.3 -1,-0.2 0.940 107.7 55.3 -61.9 -44.4 59.9 13.4 63.2 24 24 A Y H < S+ 0 0 60 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.918 119.1 31.5 -54.4 -49.2 63.6 14.1 63.9 25 25 A A H >< S+ 0 0 0 -4,-1.8 3,-1.9 2,-0.1 -2,-0.2 0.948 120.0 47.8 -74.9 -53.4 63.5 17.4 62.0 26 26 A F H >< S+ 0 0 13 -4,-3.1 3,-1.8 1,-0.3 -3,-0.2 0.787 97.7 69.6 -70.5 -21.2 60.0 18.6 62.5 27 27 A D T 3< S+ 0 0 30 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 0.624 88.1 69.7 -67.3 -10.3 60.0 18.0 66.3 28 28 A L T < S+ 0 0 80 -3,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.551 78.3 103.0 -83.4 -8.2 62.5 20.9 66.5 29 29 A L S < S- 0 0 7 -3,-1.8 5,-0.1 -4,-0.2 208,-0.1 -0.324 90.0 -80.2 -64.1 155.5 59.8 23.4 65.6 30 30 A P > - 0 0 56 0, 0.0 4,-2.6 0, 0.0 3,-0.5 -0.199 53.6-100.3 -48.0 149.2 58.2 25.7 68.2 31 31 A E H > S+ 0 0 99 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.841 119.5 47.6 -45.6 -51.7 55.5 23.9 70.2 32 32 A D H > S+ 0 0 134 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.877 115.8 45.7 -66.9 -36.3 52.4 25.2 68.4 33 33 A Q H > S+ 0 0 37 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.923 111.0 49.3 -71.7 -46.6 53.9 24.5 65.0 34 34 A R H X S+ 0 0 65 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.895 108.4 55.0 -66.2 -33.5 55.2 21.0 65.6 35 35 A K H X S+ 0 0 35 -4,-2.1 4,-2.0 -5,-0.3 -1,-0.2 0.932 108.5 48.5 -63.4 -42.2 51.8 20.0 67.1 36 36 A A H X S+ 0 0 8 -4,-1.5 4,-2.5 -5,-0.2 -1,-0.2 0.914 110.6 51.4 -62.1 -39.7 50.1 21.1 63.9 37 37 A V H X S+ 0 0 4 -4,-2.1 4,-3.0 1,-0.2 -2,-0.2 0.924 107.7 52.3 -64.5 -42.4 52.6 19.2 61.8 38 38 A W H X S+ 0 0 13 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.911 110.0 48.5 -57.4 -42.4 52.0 16.1 63.9 39 39 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.932 112.5 47.8 -67.5 -45.1 48.2 16.4 63.2 40 40 A I H X S+ 0 0 1 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.935 112.9 49.3 -58.9 -48.5 48.8 16.9 59.5 41 41 A Y H X S+ 0 0 40 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.932 110.4 49.5 -54.2 -49.8 51.2 13.9 59.4 42 42 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.902 110.5 49.4 -62.3 -42.4 48.8 11.6 61.2 43 43 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.944 113.9 46.6 -60.3 -45.4 45.8 12.4 58.9 44 44 A C H X S+ 0 0 7 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.900 111.5 50.8 -67.5 -38.2 47.9 11.8 55.9 45 45 A R H X S+ 0 0 54 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.900 109.5 50.7 -62.6 -41.8 49.3 8.6 57.2 46 46 A K H X S+ 0 0 56 -4,-2.2 4,-0.6 2,-0.2 -2,-0.2 0.903 111.9 47.8 -65.3 -42.2 45.8 7.3 58.0 47 47 A I H >< S+ 0 0 0 -4,-2.4 3,-1.1 1,-0.2 4,-0.4 0.949 110.0 52.6 -59.0 -49.3 44.7 8.2 54.4 48 48 A D H 3< S+ 0 0 63 -4,-2.8 3,-0.3 1,-0.2 -2,-0.2 0.844 119.2 35.2 -53.9 -35.7 47.8 6.5 53.0 49 49 A D H 3< S+ 0 0 75 -4,-1.8 3,-0.5 1,-0.2 4,-0.3 0.368 87.8 102.1-105.7 2.1 46.9 3.3 55.0 50 50 A S X< + 0 0 2 -3,-1.1 3,-1.1 -4,-0.6 4,-0.5 0.772 69.9 62.7 -64.7 -33.2 43.1 3.3 54.9 51 51 A I G >> S+ 0 0 28 -4,-0.4 4,-2.1 -3,-0.3 3,-0.6 0.912 99.1 55.1 -65.5 -37.8 42.5 0.7 52.1 52 52 A D G 34 S+ 0 0 149 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.497 84.5 82.6 -76.2 -1.9 44.0 -2.2 54.1 53 53 A V G <4 S- 0 0 76 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.1 0.974 124.6 -7.5 -64.0 -48.1 41.9 -1.8 57.2 54 54 A Y T <4 S- 0 0 154 -3,-0.6 -2,-0.2 -4,-0.5 -1,-0.1 0.619 103.3-101.0-114.1 -32.0 39.0 -3.8 55.6 55 55 A G S < S+ 0 0 54 -4,-2.1 2,-0.2 1,-0.5 -3,-0.2 0.350 93.5 57.7 117.6 -0.5 40.3 -4.2 52.0 56 56 A D S S- 0 0 69 -5,-0.3 -1,-0.5 -6,-0.2 3,-0.4 -0.724 98.0 -75.1-144.7-167.7 38.1 -1.4 50.5 57 57 A I S > S+ 0 0 60 -2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.418 89.5 101.5 -78.9 2.5 37.2 2.2 50.5 58 58 A Q H > S+ 0 0 78 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.915 86.1 39.9 -62.6 -47.6 35.1 2.3 53.7 59 59 A F H > S+ 0 0 27 -3,-0.4 4,-2.3 -9,-0.3 -1,-0.2 0.857 115.3 55.0 -66.4 -36.4 37.6 3.8 56.1 60 60 A L H > S+ 0 0 0 -4,-0.4 4,-2.5 -10,-0.2 -2,-0.2 0.926 106.8 49.1 -63.1 -42.5 38.8 6.1 53.4 61 61 A N H X S+ 0 0 52 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.897 110.0 53.1 -63.6 -38.4 35.3 7.5 52.8 62 62 A Q H X S+ 0 0 46 -4,-1.9 4,-2.6 -5,-0.2 19,-0.4 0.923 109.6 47.3 -57.6 -47.8 34.9 8.0 56.6 63 63 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.930 112.4 51.0 -58.0 -46.3 38.2 10.0 56.8 64 64 A K H X S+ 0 0 44 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.915 110.9 47.0 -59.7 -44.2 37.0 12.0 53.8 65 65 A E H X S+ 0 0 94 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.888 110.5 53.4 -70.6 -35.0 33.6 12.8 55.4 66 66 A D H X S+ 0 0 4 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.931 110.6 46.4 -59.9 -45.6 35.4 13.7 58.6 67 67 A I H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.917 110.9 53.4 -64.9 -40.3 37.6 16.2 56.8 68 68 A Q H X S+ 0 0 80 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.862 106.4 52.3 -59.3 -39.8 34.6 17.6 54.9 69 69 A S H X S+ 0 0 30 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.901 109.7 48.9 -67.2 -37.6 32.7 18.2 58.2 70 70 A I H < S+ 0 0 0 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.932 111.9 49.6 -65.2 -44.3 35.7 20.1 59.6 71 71 A E H < S+ 0 0 92 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.912 117.4 38.9 -60.1 -45.2 35.9 22.2 56.4 72 72 A K H < S+ 0 0 148 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.896 135.0 17.6 -79.5 -36.2 32.2 23.1 56.4 73 73 A Y >< + 0 0 117 -4,-2.5 3,-1.2 -5,-0.2 -1,-0.3 -0.648 65.8 164.6-136.9 75.8 31.8 23.6 60.1 74 74 A P T 3 S+ 0 0 37 0, 0.0 21,-0.1 0, 0.0 -1,-0.1 0.756 80.3 44.7 -70.7 -20.7 35.2 24.1 61.8 75 75 A Y T 3 S+ 0 0 163 2,-0.1 2,-0.3 -5,-0.1 -5,-0.1 0.233 96.1 93.4-109.1 11.1 33.7 25.4 65.1 76 76 A E S < S- 0 0 123 -3,-1.2 2,-0.4 -7,-0.2 -3,-0.1 -0.773 83.3-105.1-101.0 151.4 30.9 22.9 65.5 77 77 A Y - 0 0 132 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.602 40.4-162.0 -75.5 126.6 31.2 19.7 67.4 78 78 A H - 0 0 21 -2,-0.4 2,-1.0 -4,-0.1 -12,-0.0 -0.901 23.8-141.6-116.0 140.9 31.5 16.6 65.2 79 79 A H - 0 0 161 -2,-0.4 -2,-0.0 2,-0.0 5,-0.0 -0.801 37.3-144.6 -91.0 92.1 30.9 13.0 65.8 80 80 A F - 0 0 27 -2,-1.0 4,-0.2 1,-0.1 -17,-0.1 -0.272 15.6-158.0 -71.2 143.5 33.9 11.7 63.8 81 81 A Q S S+ 0 0 99 -19,-0.4 -18,-0.2 2,-0.1 -1,-0.1 0.667 78.4 35.4 -89.5 -24.3 33.6 8.5 61.8 82 82 A S S S- 0 0 22 -20,-0.3 2,-0.8 1,-0.2 -19,-0.1 0.531 124.4 -14.3-102.0-114.4 37.2 7.6 61.4 83 83 A D > - 0 0 16 1,-0.2 4,-2.3 2,-0.0 5,-0.2 -0.829 57.6-165.5-101.2 103.7 40.0 8.2 64.0 84 84 A R H > S+ 0 0 103 -2,-0.8 4,-2.7 1,-0.2 5,-0.3 0.876 84.1 54.5 -57.6 -45.5 38.6 10.7 66.6 85 85 A R H > S+ 0 0 110 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.932 112.9 43.2 -55.9 -46.2 41.9 11.6 68.2 86 86 A I H > S+ 0 0 1 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.928 114.6 49.2 -67.8 -43.9 43.4 12.6 64.8 87 87 A M H X S+ 0 0 3 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.864 108.6 52.6 -67.7 -36.1 40.3 14.5 63.6 88 88 A M H X S+ 0 0 29 -4,-2.7 4,-1.8 -5,-0.2 -1,-0.2 0.920 112.4 46.4 -61.6 -42.2 39.9 16.5 66.9 89 89 A A H X S+ 0 0 0 -4,-1.8 4,-2.3 -5,-0.3 -2,-0.2 0.933 112.2 49.9 -64.4 -46.8 43.6 17.5 66.5 90 90 A L H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.912 110.2 51.0 -58.8 -42.1 43.1 18.4 62.8 91 91 A Q H X S+ 0 0 10 -4,-2.6 4,-1.3 2,-0.2 -1,-0.2 0.888 107.5 52.5 -64.5 -37.6 40.0 20.4 63.7 92 92 A H H < S+ 0 0 63 -4,-1.8 4,-0.5 2,-0.2 3,-0.4 0.927 110.9 47.9 -61.8 -45.1 42.0 22.4 66.3 93 93 A V H >X S+ 0 0 5 -4,-2.3 3,-2.0 1,-0.2 4,-2.0 0.942 107.3 56.1 -58.7 -50.7 44.6 23.2 63.7 94 94 A A H 3< S+ 0 0 19 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.762 100.0 60.7 -54.5 -27.5 41.9 24.3 61.3 95 95 A Q T 3< S+ 0 0 57 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.725 116.8 29.6 -71.7 -17.9 40.6 26.8 63.8 96 96 A H T <4 S+ 0 0 124 -3,-2.0 2,-0.3 -4,-0.5 -2,-0.2 0.639 120.9 45.5-117.0 -22.2 44.0 28.6 63.9 97 97 A K S < S- 0 0 93 -4,-2.0 2,-1.4 -5,-0.1 -1,-0.2 -0.945 80.9-112.5-133.9 146.3 45.4 28.0 60.3 98 98 A N - 0 0 114 -2,-0.3 2,-0.2 45,-0.1 -4,-0.1 -0.617 40.1-159.2 -82.5 88.0 44.0 28.2 56.8 99 99 A I - 0 0 6 -2,-1.4 2,-1.7 -5,-0.2 3,-0.2 -0.433 18.6-129.4 -72.1 133.3 44.1 24.6 55.7 100 100 A A >> + 0 0 27 1,-0.2 3,-1.2 39,-0.2 4,-1.1 -0.609 30.3 179.4 -81.1 84.7 44.1 23.7 52.0 101 101 A F H 3> S+ 0 0 27 -2,-1.7 4,-2.1 1,-0.3 3,-0.5 0.863 74.8 61.8 -59.6 -36.2 41.2 21.2 52.1 102 102 A Q H 3> S+ 0 0 110 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.816 98.1 59.3 -61.5 -26.9 41.3 20.6 48.3 103 103 A S H <> S+ 0 0 8 -3,-1.2 4,-2.0 2,-0.2 -1,-0.2 0.911 104.9 48.3 -67.5 -37.8 44.9 19.3 48.8 104 104 A F H X S+ 0 0 1 -4,-1.1 4,-2.5 -3,-0.5 -2,-0.2 0.907 111.7 50.7 -62.2 -42.1 43.5 16.6 51.2 105 105 A Y H X S+ 0 0 16 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.890 108.1 52.1 -65.8 -34.8 40.9 15.8 48.7 106 106 A N H X S+ 0 0 43 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.901 110.5 48.4 -66.2 -40.0 43.5 15.4 45.9 107 107 A L H X S+ 0 0 1 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.927 111.8 48.6 -63.3 -46.3 45.5 13.1 48.2 108 108 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.895 110.6 52.0 -60.6 -39.2 42.4 11.0 48.9 109 109 A D H X S+ 0 0 57 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.875 108.0 51.7 -65.4 -38.9 41.6 10.9 45.2 110 110 A T H X S+ 0 0 15 -4,-1.8 4,-1.5 22,-0.2 -2,-0.2 0.908 110.1 48.6 -65.7 -42.7 45.1 9.6 44.5 111 111 A V H X S+ 0 0 15 -4,-2.3 4,-0.7 1,-0.2 -2,-0.2 0.927 110.6 51.0 -61.8 -46.9 44.8 6.8 47.1 112 112 A Y H >< S+ 0 0 43 -4,-2.6 3,-0.7 1,-0.2 4,-0.2 0.879 112.2 47.1 -52.9 -45.3 41.4 5.8 45.6 113 113 A K H >< S+ 0 0 142 -4,-1.9 3,-2.0 1,-0.2 -1,-0.2 0.789 98.2 69.2 -70.1 -27.9 42.9 5.6 42.1 114 114 A D H >< S+ 0 0 43 -4,-1.5 3,-1.5 1,-0.3 -1,-0.2 0.736 83.7 73.3 -70.9 -19.5 45.9 3.7 43.3 115 115 A Q T << S+ 0 0 71 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.800 102.4 41.0 -54.9 -33.2 43.5 0.8 43.9 116 116 A H T < S+ 0 0 144 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 -0.217 92.0 174.1-109.1 36.6 43.3 0.4 40.1 117 117 A F < + 0 0 39 -3,-1.5 2,-0.3 3,-0.0 -3,-0.1 -0.224 9.2 172.2 -53.4 126.5 47.1 1.0 39.7 118 118 A T - 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0 0 34 -2,-0.4 -62,-0.4 -3,-0.1 -9,-0.0 -0.996 3.9-176.9-125.5 128.9 56.8 -0.2 39.7 183 183 A Y + 0 0 25 -2,-0.4 -1,-0.1 -14,-0.1 3,-0.1 0.615 52.6 100.1-104.3 -17.0 56.8 3.6 39.6 184 184 A F S S- 0 0 3 1,-0.1 -64,-0.3 -15,-0.1 2,-0.1 -0.443 84.9-103.4 -64.2 146.3 59.5 4.2 36.9 185 185 A S > - 0 0 0 1,-0.1 4,-2.7 -66,-0.1 5,-0.2 -0.387 13.6-125.5 -77.9 152.1 57.6 5.1 33.7 186 186 A K H > S+ 0 0 91 -66,-3.0 4,-2.2 1,-0.2 5,-0.2 0.873 111.2 57.8 -60.2 -35.1 57.2 2.6 30.8 187 187 A Q H > S+ 0 0 78 -66,-1.9 4,-2.3 -67,-0.2 -1,-0.2 0.936 111.7 39.1 -61.8 -48.2 58.7 5.2 28.5 188 188 A R H > S+ 0 0 47 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.871 112.5 55.2 -72.4 -40.4 61.9 5.5 30.6 189 189 A L H X>S+ 0 0 15 -4,-2.7 5,-2.7 2,-0.2 4,-0.5 0.877 113.1 44.8 -55.5 -42.3 62.2 1.8 31.3 190 190 A K H <5S+ 0 0 179 -4,-2.2 3,-0.4 -5,-0.2 -2,-0.2 0.899 112.7 49.9 -70.1 -43.0 62.0 1.2 27.6 191 191 A Q H <5S+ 0 0 97 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.919 118.4 38.6 -58.8 -44.3 64.5 4.0 26.8 192 192 A Y H <5S- 0 0 49 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.469 108.3-124.6 -88.0 -4.4 67.0 2.6 29.3 193 193 A E T <5 + 0 0 139 -4,-0.5 2,-0.4 -3,-0.4 -3,-0.2 0.957 56.3 152.0 57.3 56.4 66.3 -1.0 28.5 194 194 A V < - 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0 0 124 -3,-1.9 -55,-0.3 1,-0.2 -3,-0.2 0.844 63.2 -67.7 57.3 36.3 75.0 -0.8 45.4 260 260 A Y T 3 > - 0 0 104 -2,-0.6 4,-1.6 1,-0.1 3,-0.8 -0.246 17.7-112.0 -67.4 158.5 71.4 6.2 60.8 270 270 A K H 3> S+ 0 0 154 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.866 116.1 56.9 -55.9 -39.8 70.4 8.4 63.7 271 271 A R H 3> S+ 0 0 172 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.848 106.5 50.1 -63.8 -33.9 74.0 9.6 64.4 272 272 A K H <> S+ 0 0 59 -3,-0.8 4,-2.0 2,-0.2 -1,-0.2 0.801 105.1 56.7 -71.5 -34.2 74.3 10.8 60.8 273 273 A K H X S+ 0 0 19 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.915 107.9 49.3 -60.5 -42.0 71.0 12.7 61.2 274 274 A A H X S+ 0 0 32 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.902 106.1 55.3 -64.1 -40.9 72.6 14.5 64.1 275 275 A K H X S+ 0 0 136 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.924 109.9 47.2 -55.6 -45.3 75.7 15.3 62.1 276 276 A L H X S+ 0 0 8 -4,-2.0 4,-2.5 1,-0.2 5,-0.2 0.918 109.1 53.4 -65.7 -41.5 73.4 17.0 59.5 277 277 A F H X S+ 0 0 69 -4,-2.4 4,-3.3 1,-0.2 5,-0.3 0.913 109.3 50.6 -54.6 -44.3 71.6 18.9 62.3 278 278 A H H X S+ 0 0 123 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.945 110.1 48.1 -62.7 -46.6 74.9 20.2 63.5 279 279 A E H X S+ 0 0 94 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.916 119.1 39.3 -60.4 -43.3 76.0 21.3 60.1 280 280 A I H X S+ 0 0 4 -4,-2.5 4,-1.8 2,-0.2 3,-0.2 0.949 113.1 53.2 -72.7 -49.8 72.7 23.1 59.5 281 281 A N H < S+ 0 0 90 -4,-3.3 -2,-0.2 1,-0.3 -1,-0.2 0.842 109.9 51.1 -53.4 -37.0 72.3 24.5 63.0 282 282 A S H < S+ 0 0 77 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.876 105.8 54.9 -68.1 -39.8 75.8 26.0 62.7 283 283 A K H < 0 0 123 -4,-1.4 -2,-0.2 1,-0.3 -1,-0.2 0.852 360.0 360.0 -60.3 -38.2 74.9 27.6 59.3 284 284 A Y < 0 0 101 -4,-1.8 -1,-0.3 -45,-0.0 -2,-0.2 0.125 360.0 360.0 -88.7 360.0 71.9 29.4 60.9