==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/DNA 16-DEC-95 9ICO . COMPND 2 MOLECULE: DNA (5'-D(*CP*AP*TP*CP*TP*GP*T)-3'); . SOURCE 2 SYNTHETIC: YES; . AUTHOR H.PELLETIER,M.R.SAWAYA . 327 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17865.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 8.6 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 . 2 0.6 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 . 18 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 121 37.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 2 2 1 2 2 0 0 2 1 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 1 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 1 0 2 1 1 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 . 2 0 0 1 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 9 A E 0 0 219 0, 0.0 38,-0.1 0, 0.0 39,-0.1 0.000 360.0 360.0 360.0 -8.7 67.2 58.1 57.0 2 10 A T + 0 0 120 37,-0.1 4,-0.2 3,-0.0 37,-0.0 0.144 360.0 79.9-177.0 -0.6 67.0 59.2 60.7 3 11 A L S S+ 0 0 60 36,-0.1 42,-0.4 1,-0.1 4,-0.1 0.710 113.3 18.7 -94.1 -18.8 64.8 62.1 60.5 4 12 A N S > S+ 0 0 8 40,-0.1 4,-2.8 35,-0.1 5,-0.2 0.131 90.5 126.5-135.8 19.7 61.7 60.2 60.4 5 13 A G H > S+ 0 0 22 2,-0.2 4,-2.9 1,-0.2 5,-0.1 0.832 70.1 47.6 -42.4 -60.8 63.2 56.9 61.7 6 14 A G H > S+ 0 0 38 2,-0.2 4,-3.4 1,-0.2 5,-0.3 0.955 113.1 51.2 -51.7 -53.9 60.8 56.1 64.6 7 15 A I H > S+ 0 0 9 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.902 111.8 45.4 -51.6 -49.6 57.9 56.8 62.4 8 16 A T H X S+ 0 0 19 -4,-2.8 4,-2.0 1,-0.2 -1,-0.3 0.861 114.4 50.4 -66.9 -32.4 59.1 54.5 59.8 9 17 A D H X S+ 0 0 98 -4,-2.9 4,-2.7 -5,-0.2 -2,-0.2 0.977 111.4 43.5 -68.2 -52.0 59.9 52.0 62.4 10 18 A M H X S+ 0 0 4 -4,-3.4 4,-3.0 1,-0.2 5,-0.2 0.950 113.3 54.6 -54.2 -51.9 56.6 51.9 64.2 11 19 A L H X S+ 0 0 0 -4,-2.4 4,-3.2 -5,-0.3 -1,-0.2 0.849 108.0 49.0 -49.0 -43.9 54.8 51.9 60.8 12 20 A T H X S+ 0 0 61 -4,-2.0 4,-3.7 2,-0.2 5,-0.3 0.959 110.1 51.2 -64.2 -46.0 56.9 48.9 59.8 13 21 A E H X S+ 0 0 76 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.923 113.8 46.3 -50.9 -47.9 55.9 47.1 63.2 14 22 A L H X S+ 0 0 1 -4,-3.0 4,-2.1 2,-0.2 -1,-0.2 0.960 112.0 48.5 -59.3 -56.5 52.4 47.9 62.4 15 23 A A H X S+ 0 0 3 -4,-3.2 4,-1.6 1,-0.2 -2,-0.2 0.916 112.4 50.7 -52.1 -48.5 52.6 46.7 58.8 16 24 A N H X S+ 0 0 80 -4,-3.7 4,-2.6 1,-0.2 5,-0.3 0.906 107.1 52.3 -55.3 -48.8 54.3 43.6 59.9 17 25 A F H X>S+ 0 0 37 -4,-2.7 4,-2.3 -5,-0.3 5,-1.3 0.898 103.5 56.9 -58.5 -41.6 51.8 42.7 62.4 18 26 A E H <5S+ 0 0 7 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.938 113.1 40.4 -56.4 -47.2 48.9 43.1 60.1 19 27 A K H <5S+ 0 0 83 -4,-1.6 -1,-0.2 5,-0.2 -2,-0.2 0.870 120.9 39.8 -70.1 -42.5 50.2 40.6 57.7 20 28 A N H <5S+ 0 0 22 -4,-2.6 -2,-0.2 -5,-0.1 -3,-0.2 0.888 131.4 18.2 -73.8 -46.3 51.6 38.0 60.2 21 29 A V T <5S+ 0 0 30 -4,-2.3 -3,-0.2 -5,-0.3 -2,-0.1 0.897 130.6 35.2 -92.8 -67.3 48.9 38.0 62.9 22 30 A S S + 0 0 27 1,-0.2 4,-5.6 -6,-0.1 5,-0.4 0.055 9.8 159.6 -25.4 53.3 45.4 42.3 56.7 25 33 A I H > S+ 0 0 97 -2,-1.5 4,-2.6 1,-0.2 5,-0.2 0.877 79.1 50.5 -50.0 -40.3 47.5 42.2 53.4 26 34 A H H > S+ 0 0 150 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.975 116.7 37.5 -61.1 -54.6 45.7 45.4 52.5 27 35 A K H > S+ 0 0 109 2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.890 116.5 53.2 -60.2 -50.8 46.4 47.1 55.7 28 36 A Y H X S+ 0 0 32 -4,-5.6 4,-1.4 1,-0.3 -1,-0.2 0.944 110.4 46.2 -52.6 -51.7 49.7 45.6 55.9 29 37 A N H X S+ 0 0 77 -4,-2.6 4,-1.7 -5,-0.4 5,-0.3 0.834 106.9 62.8 -60.9 -33.4 50.5 46.8 52.5 30 38 A A H X S+ 0 0 30 -4,-1.5 4,-2.0 1,-0.2 3,-0.3 0.985 101.3 48.5 -58.9 -56.3 49.1 50.1 53.7 31 39 A Y H X S+ 0 0 14 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.784 108.3 60.6 -53.4 -30.8 51.7 50.6 56.4 32 40 A R H X S+ 0 0 148 -4,-1.4 4,-2.7 -5,-0.2 -1,-0.2 0.938 103.7 40.4 -66.5 -51.7 54.3 49.9 53.8 33 41 A K H X S+ 0 0 86 -4,-1.7 4,-3.2 -3,-0.3 5,-0.2 0.928 114.8 59.2 -63.4 -36.0 53.9 52.5 51.2 34 42 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.3 5,-0.3 0.951 107.3 42.0 -55.4 -55.3 53.4 54.8 54.1 35 43 A A H X S+ 0 0 7 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.886 112.5 57.1 -61.3 -35.2 56.7 54.1 55.6 36 44 A S H X S+ 0 0 60 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.959 109.9 43.2 -58.0 -52.7 58.3 54.2 52.1 37 45 A V H X S+ 0 0 31 -4,-3.2 4,-2.0 1,-0.2 -1,-0.2 0.884 114.6 46.6 -63.4 -40.7 57.0 57.7 51.5 38 46 A I H < S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.835 107.8 63.2 -68.0 -30.2 57.9 59.1 54.9 39 47 A A H < S+ 0 0 48 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.859 106.9 39.4 -59.1 -42.5 61.2 57.4 54.4 40 48 A K H < S+ 0 0 178 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.899 90.4 118.6 -75.5 -38.8 62.0 59.5 51.4 41 49 A Y < - 0 0 41 -4,-2.0 4,-0.1 -5,-0.2 -38,-0.1 -0.051 59.1-145.4 -44.4 115.6 60.5 62.7 52.9 42 50 A P + 0 0 81 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.208 65.8 58.7 -59.4 -5.5 63.1 65.3 53.4 43 51 A H S S- 0 0 112 -39,-0.0 2,-0.9 0, 0.0 -40,-0.0 -0.736 89.1 -85.1-132.5-175.5 61.9 67.0 56.6 44 52 A K - 0 0 120 -2,-0.2 2,-0.6 -40,-0.0 -40,-0.1 -0.741 42.6-135.1 -87.1 109.9 61.2 66.6 60.2 45 53 A I + 0 0 7 -2,-0.9 3,-0.1 -42,-0.4 -38,-0.1 -0.470 29.6 176.3 -64.8 114.0 57.7 65.3 60.4 46 54 A K + 0 0 149 -2,-0.6 2,-0.3 1,-0.2 -1,-0.2 0.471 56.8 2.0-101.6 2.2 56.3 67.5 63.1 47 55 A S > - 0 0 36 1,-0.2 4,-1.5 -3,-0.0 -1,-0.2 -0.977 69.5-103.2-175.2 164.4 52.8 66.4 63.1 48 56 A G H >> S+ 0 0 0 -2,-0.3 4,-2.6 1,-0.2 3,-1.7 0.984 115.1 56.3 -58.0 -63.7 50.2 64.1 61.7 49 57 A A H 3> S+ 0 0 66 1,-0.3 4,-1.1 2,-0.2 -1,-0.2 0.783 106.5 53.5 -37.1 -41.4 48.5 66.7 59.5 50 58 A E H 34 S+ 0 0 43 1,-0.2 -1,-0.3 2,-0.2 -2,-0.2 0.891 112.3 43.1 -65.2 -42.6 51.9 67.3 58.0 51 59 A A H X< S+ 0 0 0 -3,-1.7 3,-4.2 -4,-1.5 -2,-0.2 0.932 103.0 63.2 -69.4 -45.7 52.3 63.7 57.2 52 60 A K H 3< S+ 0 0 93 -4,-2.6 5,-0.3 1,-0.4 -1,-0.2 0.808 88.9 75.6 -45.2 -34.9 48.7 63.2 55.9 53 61 A K T 3< S+ 0 0 170 -4,-1.1 -1,-0.4 -5,-0.4 -2,-0.2 0.623 85.2 81.4 -53.8 -17.9 49.8 65.6 53.4 54 62 A L S X S- 0 0 34 -3,-4.2 3,-0.7 4,-0.1 2,-0.3 -0.542 91.0-104.1 -91.3 164.3 51.7 62.8 51.9 55 63 A P T 3 S+ 0 0 97 0, 0.0 -18,-0.1 0, 0.0 3,-0.1 -0.602 109.3 31.1 -85.2 146.1 50.3 60.1 49.6 56 64 A G T 3 S+ 0 0 25 -2,-0.3 2,-0.9 1,-0.2 -22,-0.2 0.261 100.3 115.0 87.2 -11.7 49.7 56.8 51.1 57 65 A V < + 0 0 9 -3,-0.7 -1,-0.2 -5,-0.3 2,-0.1 -0.789 42.5 166.9-103.8 103.3 49.1 58.9 54.2 58 66 A G > - 0 0 27 -2,-0.9 4,-2.2 -3,-0.1 5,-0.2 -0.312 49.6 -85.7 -99.7-178.4 45.7 58.7 55.4 59 67 A T H > S+ 0 0 87 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.845 119.7 51.1 -58.2 -46.0 43.7 59.7 58.4 60 68 A K H > S+ 0 0 126 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.883 112.4 45.4 -66.8 -37.5 44.4 56.6 60.5 61 69 A I H > S+ 0 0 13 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.903 110.2 54.6 -70.0 -42.1 48.1 56.7 60.0 62 70 A A H X S+ 0 0 6 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.927 106.1 53.4 -57.1 -40.6 48.2 60.3 60.7 63 71 A E H X S+ 0 0 120 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.912 109.2 49.0 -56.9 -45.2 46.4 59.6 63.9 64 72 A K H X S+ 0 0 34 -4,-1.6 4,-2.5 1,-0.2 5,-0.3 0.899 107.4 52.9 -64.2 -44.6 49.0 57.1 64.8 65 73 A I H X S+ 0 0 0 -4,-3.2 4,-3.4 1,-0.2 5,-0.4 0.900 105.7 56.2 -62.1 -36.9 51.8 59.4 64.1 66 74 A D H X S+ 0 0 73 -4,-2.4 4,-4.6 -5,-0.2 -2,-0.2 0.965 109.4 43.7 -57.5 -52.2 50.3 62.0 66.3 67 75 A E H X S+ 0 0 67 -4,-1.9 4,-2.7 2,-0.2 6,-0.4 0.860 115.5 49.0 -58.6 -44.3 50.2 59.7 69.3 68 76 A F H < S+ 0 0 54 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.954 117.1 40.3 -65.2 -46.5 53.6 58.5 68.6 69 77 A L H < S+ 0 0 60 -4,-3.4 -2,-0.2 -5,-0.3 -1,-0.2 0.929 115.6 52.5 -67.4 -40.8 54.9 62.0 68.2 70 78 A A H < S+ 0 0 86 -4,-4.6 2,-0.3 -5,-0.4 -2,-0.2 0.897 126.1 14.7 -61.3 -37.7 52.8 63.2 71.1 71 79 A T S < S- 0 0 68 -4,-2.7 -1,-0.1 2,-0.4 0, 0.0 -0.959 84.6-107.2-134.5 149.7 54.2 60.4 73.5 72 80 A G S S+ 0 0 72 -2,-0.3 2,-0.3 -3,-0.1 -4,-0.1 0.430 99.1 44.4 -60.9 11.2 57.2 58.0 73.2 73 81 A K - 0 0 86 -6,-0.4 -2,-0.4 -5,-0.1 2,-0.3 -0.834 67.3-134.3-145.6-174.3 54.8 55.3 72.5 74 82 A L > - 0 0 2 -2,-0.3 4,-2.8 1,-0.1 3,-0.2 -0.969 18.6-140.7-144.9 120.9 51.7 54.0 70.8 75 83 A R H > S+ 0 0 175 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.934 102.4 50.1 -49.2 -55.7 49.0 52.0 72.6 76 84 A K H > S+ 0 0 75 1,-0.3 4,-2.5 2,-0.3 -1,-0.2 0.874 112.4 46.6 -51.5 -43.3 48.4 49.5 69.8 77 85 A L H > S+ 0 0 3 -3,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.931 112.7 54.4 -65.8 -39.6 52.1 48.8 69.5 78 86 A E H < S+ 0 0 79 -4,-2.8 -2,-0.3 1,-0.2 4,-0.3 0.919 109.8 43.1 -55.5 -49.2 51.9 48.5 73.2 79 87 A K H >X S+ 0 0 134 -4,-3.0 4,-2.0 1,-0.2 3,-1.2 0.930 114.3 50.5 -63.9 -49.0 49.2 45.9 73.2 80 88 A I H 3< S+ 0 0 22 -4,-2.5 7,-0.2 1,-0.2 -2,-0.2 0.816 102.7 59.4 -59.0 -39.5 50.7 43.8 70.3 81 89 A R T 3< S+ 0 0 132 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.533 115.1 38.6 -69.9 -8.7 54.2 43.6 72.0 82 90 A Q T <4 S+ 0 0 140 -3,-1.2 -2,-0.2 -4,-0.3 -1,-0.1 0.873 85.0 104.1 -98.9 -67.0 52.6 41.9 74.9 83 91 A D X - 0 0 65 -4,-2.0 4,-2.5 1,-0.1 5,-0.2 0.211 60.7-147.7 -24.2 113.3 49.9 39.7 73.5 84 92 A D H > S+ 0 0 100 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.930 94.4 57.1 -59.1 -45.8 51.1 36.2 73.7 85 93 A T H > S+ 0 0 45 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.918 109.3 45.8 -51.0 -47.2 49.3 35.1 70.6 86 94 A S H > S+ 0 0 4 1,-0.2 4,-1.6 2,-0.2 3,-0.4 0.977 114.8 49.4 -59.7 -49.3 51.0 37.8 68.5 87 95 A S H X S+ 0 0 50 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.868 106.1 56.1 -56.3 -42.0 54.3 36.8 70.1 88 96 A S H X S+ 0 0 14 -4,-3.4 4,-2.9 1,-0.2 3,-0.3 0.903 104.2 52.0 -59.9 -41.9 53.9 33.2 69.5 89 97 A I H X S+ 0 0 6 -4,-1.8 4,-1.5 -3,-0.4 -1,-0.2 0.838 106.5 53.7 -63.4 -38.0 53.4 33.7 65.8 90 98 A N H < S+ 0 0 68 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.770 114.7 43.1 -69.5 -22.9 56.6 35.7 65.5 91 99 A F H >< S+ 0 0 64 -4,-1.2 3,-2.7 -3,-0.3 4,-0.4 0.910 108.9 51.3 -84.7 -53.4 58.4 33.0 67.1 92 100 A L H >< S+ 0 0 0 -4,-2.9 3,-2.3 1,-0.3 6,-0.2 0.904 101.7 67.4 -51.6 -39.5 57.0 29.9 65.5 93 101 A T T 3< S+ 0 0 41 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.644 83.3 74.2 -56.7 -18.2 57.8 31.6 62.3 94 102 A R T < S+ 0 0 111 -3,-2.7 -1,-0.3 2,-0.1 2,-0.2 0.729 74.3 95.0 -72.9 -21.1 61.5 31.3 63.0 95 103 A V S X S- 0 0 3 -3,-2.3 3,-1.7 -4,-0.4 2,-0.4 -0.501 88.1-116.2 -71.6 139.0 61.4 27.7 62.2 96 104 A S T 3 S+ 0 0 39 1,-0.3 35,-0.4 -2,-0.2 36,-0.2 -0.625 105.8 30.6 -73.7 128.5 62.4 27.1 58.7 97 105 A G T 3 S+ 0 0 28 -2,-0.4 2,-0.5 1,-0.3 -1,-0.3 0.065 97.2 99.2 111.4 -26.5 59.4 25.6 57.2 98 106 A I < + 0 0 9 -3,-1.7 -1,-0.3 -6,-0.2 26,-0.0 -0.866 48.5 178.9 -99.7 125.1 56.9 27.5 59.3 99 107 A G > - 0 0 28 -2,-0.5 4,-2.4 -3,-0.1 5,-0.1 -0.367 48.5 -86.4-107.2-169.5 55.3 30.5 57.7 100 108 A P H > S+ 0 0 45 0, 0.0 4,-3.3 0, 0.0 5,-0.1 0.908 126.1 56.0 -66.2 -42.0 52.7 32.8 59.1 101 109 A S H > S+ 0 0 90 1,-0.2 4,-1.7 2,-0.2 3,-0.1 0.959 112.9 39.7 -49.1 -63.6 50.0 30.6 57.9 102 110 A A H > S+ 0 0 14 1,-0.3 4,-2.7 2,-0.2 5,-0.3 0.829 109.8 59.8 -55.7 -44.4 51.3 27.6 59.7 103 111 A A H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.3 0.937 105.8 51.2 -55.5 -43.9 52.2 29.6 62.7 104 112 A R H X S+ 0 0 55 -4,-3.3 4,-1.8 2,-0.2 3,-0.4 0.956 109.6 47.0 -56.1 -56.2 48.6 30.6 62.9 105 113 A K H >< S+ 0 0 96 -4,-1.7 3,-0.8 1,-0.2 5,-0.2 0.957 110.8 53.4 -48.8 -58.6 47.3 27.0 62.7 106 114 A F H ><>S+ 0 0 0 -4,-2.7 5,-3.5 1,-0.3 3,-1.4 0.834 108.2 48.5 -47.7 -42.5 49.7 25.8 65.3 107 115 A V H ><5S+ 0 0 6 -4,-1.9 3,-1.4 -3,-0.4 -1,-0.3 0.858 104.1 59.1 -70.7 -31.6 48.8 28.3 67.9 108 116 A D T <<5S+ 0 0 129 -4,-1.8 -1,-0.3 -3,-0.8 -2,-0.2 0.403 107.5 47.7 -78.6 8.4 45.3 27.7 67.6 109 117 A E T < 5S- 0 0 106 -3,-1.4 -1,-0.3 2,-0.2 -2,-0.2 0.242 127.2-103.8-123.2 1.1 46.1 24.3 68.5 110 118 A G T < 5S+ 0 0 40 -3,-1.4 2,-0.8 1,-0.3 -3,-0.3 0.496 74.7 138.3 89.2 6.8 48.2 25.5 71.3 111 119 A I < + 0 0 3 -5,-3.5 -1,-0.3 1,-0.2 -2,-0.2 -0.785 12.9 145.9 -86.5 118.3 51.6 25.0 70.0 112 120 A K + 0 0 65 -2,-0.8 2,-0.3 -3,-0.1 -1,-0.2 0.318 52.7 38.7-131.2 -2.0 53.4 28.0 71.0 113 121 A T S > S- 0 0 55 -3,-0.1 4,-3.0 1,-0.1 5,-0.1 -0.899 83.4 -94.8-146.2 177.8 56.8 26.9 71.6 114 122 A L H > S+ 0 0 35 -2,-0.3 4,-2.5 2,-0.2 5,-0.1 0.914 123.0 46.8 -58.8 -47.8 59.8 24.8 70.8 115 123 A E H > S+ 0 0 131 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.951 108.8 56.8 -61.6 -43.6 58.8 22.1 73.2 116 124 A D H > S+ 0 0 41 1,-0.3 4,-1.2 2,-0.2 -2,-0.2 0.927 108.4 49.4 -48.8 -48.7 55.3 22.3 71.8 117 125 A L H >< S+ 0 0 0 -4,-3.0 3,-1.1 2,-0.2 -1,-0.3 0.945 108.1 48.5 -60.7 -52.6 56.8 21.6 68.6 118 126 A R H >< S+ 0 0 127 -4,-2.5 3,-1.6 1,-0.3 -2,-0.2 0.924 110.5 54.8 -52.1 -47.2 58.9 18.6 69.6 119 127 A K H 3< S+ 0 0 158 -4,-3.1 -1,-0.3 1,-0.3 3,-0.2 0.706 114.9 40.3 -57.2 -26.0 55.9 17.1 71.3 120 128 A N T XX + 0 0 47 -4,-1.2 3,-1.4 -3,-1.1 4,-0.6 -0.182 67.5 137.2-121.8 46.4 54.0 17.5 68.1 121 129 A E T <4 + 0 0 95 -3,-1.6 3,-0.4 1,-0.3 -1,-0.2 0.726 66.1 72.8 -62.0 -15.6 56.5 16.5 65.6 122 130 A D T 34 S+ 0 0 114 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.908 93.1 51.2 -67.4 -35.9 53.8 14.6 64.0 123 131 A K T <4 S+ 0 0 96 -3,-1.4 2,-0.3 -6,-0.2 -1,-0.2 0.612 95.0 87.0 -75.0 -13.3 52.1 17.7 62.7 124 132 A L S < S- 0 0 2 -4,-0.6 2,-0.1 -3,-0.4 -26,-0.0 -0.655 73.4-133.8 -90.1 149.3 55.2 19.0 61.2 125 133 A N > - 0 0 77 -2,-0.3 4,-2.3 -28,-0.1 5,-0.2 -0.414 37.5 -87.5 -91.0 172.3 56.2 18.1 57.7 126 134 A H H > S+ 0 0 108 2,-0.2 4,-2.4 1,-0.2 3,-0.2 0.887 126.6 44.2 -45.8 -56.5 59.8 17.0 56.6 127 135 A H H > S+ 0 0 43 1,-0.3 4,-3.0 2,-0.2 3,-0.3 0.975 116.3 49.2 -53.9 -56.7 61.2 20.6 55.9 128 136 A Q H > S+ 0 0 15 1,-0.3 4,-1.9 -31,-0.2 -1,-0.3 0.794 109.3 53.8 -52.8 -30.9 59.6 21.8 59.1 129 137 A R H X S+ 0 0 96 -4,-2.3 4,-2.4 -3,-0.2 -1,-0.3 0.950 108.2 46.0 -72.9 -43.8 61.0 18.9 60.9 130 138 A I H X S+ 0 0 6 -4,-2.4 4,-3.0 -3,-0.3 -2,-0.2 0.936 108.9 58.0 -59.0 -45.8 64.5 19.6 59.8 131 139 A G H < S+ 0 0 1 -4,-3.0 -1,-0.2 -35,-0.4 -2,-0.2 0.893 108.4 46.7 -49.9 -45.8 63.9 23.2 60.7 132 140 A L H >< S+ 0 0 11 -4,-1.9 3,-1.5 -5,-0.3 -1,-0.3 0.942 109.4 52.2 -67.0 -41.5 63.1 22.2 64.1 133 141 A K H 3< S+ 0 0 133 -4,-2.4 3,-0.3 1,-0.3 -2,-0.2 0.916 119.0 36.1 -59.4 -45.2 66.0 19.9 64.5 134 142 A Y T 3X S+ 0 0 17 -4,-3.0 4,-2.8 1,-0.2 -1,-0.3 0.056 76.6 130.7 -98.8 28.4 68.5 22.5 63.4 135 143 A F H <> S+ 0 0 20 -3,-1.5 4,-0.5 2,-0.2 -1,-0.2 0.880 80.4 36.4 -46.0 -50.8 66.7 25.5 65.1 136 144 A G H >> S+ 0 0 37 -3,-0.3 3,-3.6 -4,-0.2 4,-1.0 0.999 115.2 51.2 -65.6 -67.8 69.9 26.7 66.7 137 145 A D H >4 S+ 0 0 30 1,-0.3 3,-0.6 2,-0.2 -2,-0.2 0.780 108.5 57.7 -37.5 -41.5 72.5 25.9 63.9 138 146 A F H 3< S+ 0 0 45 -4,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.674 103.3 48.7 -68.8 -22.2 70.2 27.7 61.5 139 147 A E H << S+ 0 0 103 -3,-3.6 2,-0.4 -4,-0.5 -1,-0.2 0.653 90.2 101.2 -92.0 -14.1 70.2 30.9 63.3 140 148 A K S << S- 0 0 111 -4,-1.0 -4,-0.0 -3,-0.6 0, 0.0 -0.574 75.6-122.9 -72.2 118.7 74.0 30.9 63.6 141 149 A R - 0 0 153 -2,-0.4 40,-0.2 1,-0.1 -1,-0.1 -0.044 23.9-116.2 -55.8 165.4 75.8 33.1 61.1 142 150 A I E -A 180 0A 0 38,-4.1 38,-3.7 40,-0.1 40,-0.1 -0.932 24.3-141.6-113.3 111.2 78.4 31.5 58.8 143 151 A P E >> -A 179 0A 37 0, 0.0 4,-2.4 0, 0.0 3,-2.3 -0.362 17.4-123.5 -67.7 141.3 82.0 32.7 59.2 144 152 A R H 3> S+ 0 0 66 34,-3.5 4,-2.5 1,-0.3 5,-0.3 0.857 110.6 66.2 -53.8 -34.8 84.2 33.2 56.2 145 153 A E H 34 S+ 0 0 126 33,-0.3 4,-0.5 1,-0.2 -1,-0.3 0.768 110.3 36.9 -57.4 -26.2 86.7 30.9 57.7 146 154 A E H <> S+ 0 0 25 -3,-2.3 4,-2.6 2,-0.2 3,-0.3 0.836 110.2 61.5 -88.5 -44.0 84.1 28.1 57.3 147 155 A M H X S+ 0 0 2 -4,-2.4 4,-3.5 1,-0.3 5,-0.3 0.900 103.7 49.5 -44.7 -55.2 82.7 29.4 54.0 148 156 A L H X S+ 0 0 74 -4,-2.5 4,-1.9 2,-0.2 -1,-0.3 0.823 110.5 51.3 -57.8 -38.4 86.2 28.9 52.4 149 157 A Q H > S+ 0 0 62 -4,-0.5 4,-1.5 -3,-0.3 -1,-0.2 0.955 114.1 43.7 -65.0 -47.0 86.4 25.3 53.7 150 158 A M H X S+ 0 0 1 -4,-2.6 4,-3.1 2,-0.2 3,-0.2 0.929 113.4 50.4 -55.6 -54.9 82.9 24.5 52.4 151 159 A Q H X S+ 0 0 57 -4,-3.5 4,-1.9 1,-0.3 5,-0.3 0.885 106.6 56.6 -54.7 -41.0 83.6 26.2 49.1 152 160 A D H X S+ 0 0 88 -4,-1.9 4,-0.8 -5,-0.3 -1,-0.3 0.871 111.2 43.7 -62.8 -35.3 86.7 24.2 48.9 153 161 A I H X S+ 0 0 41 -4,-1.5 4,-2.2 -3,-0.2 3,-0.5 0.984 111.4 48.6 -75.7 -52.9 84.8 21.1 49.2 154 162 A V H X S+ 0 0 2 -4,-3.1 4,-2.7 1,-0.3 5,-0.3 0.932 112.3 49.1 -51.3 -52.7 81.9 21.7 46.9 155 163 A L H X S+ 0 0 55 -4,-1.9 4,-1.5 1,-0.2 -1,-0.3 0.769 109.4 52.8 -62.2 -27.8 84.1 22.9 44.1 156 164 A N H X S+ 0 0 81 -4,-0.8 4,-2.2 -3,-0.5 -1,-0.2 0.881 112.2 43.5 -77.2 -35.2 86.3 19.9 44.4 157 165 A E H X S+ 0 0 24 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.869 112.1 52.5 -75.7 -34.2 83.5 17.5 44.2 158 166 A V H X S+ 0 0 6 -4,-2.7 4,-1.8 -5,-0.3 7,-0.3 0.944 108.5 53.8 -62.9 -42.7 81.8 19.3 41.4 159 167 A K H >< S+ 0 0 138 -4,-1.5 3,-0.5 -5,-0.3 -2,-0.2 0.950 106.3 50.8 -53.6 -55.8 85.1 19.1 39.6 160 168 A K H 3< S+ 0 0 126 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.867 107.0 52.1 -50.9 -47.9 85.5 15.4 40.0 161 169 A V H 3< S- 0 0 49 -4,-1.9 2,-0.3 1,-0.3 -1,-0.2 0.848 132.6 -6.1 -60.9 -35.0 82.0 14.5 38.6 162 170 A D X< - 0 0 47 -4,-1.8 3,-0.8 -3,-0.5 -1,-0.3 -0.902 51.6-149.1-164.1 132.9 82.6 16.6 35.5 163 171 A S T 3 S+ 0 0 87 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.1 0.711 99.5 63.3 -72.9 -23.3 85.4 18.9 34.4 164 172 A E T 3 S+ 0 0 109 -3,-0.1 -1,-0.2 -5,-0.1 -5,-0.1 0.520 77.5 108.1 -76.9 -14.5 83.0 20.9 32.5 165 173 A Y < - 0 0 17 -3,-0.8 2,-0.4 -7,-0.3 24,-0.2 -0.321 52.9-157.8 -65.7 155.6 80.9 21.9 35.5 166 174 A I E -B 188 0B 50 22,-1.5 22,-1.4 2,-0.0 2,-0.4 -0.977 12.8-178.4-136.5 116.8 81.1 25.5 36.5 167 175 A A E -B 187 0B 22 -2,-0.4 2,-0.4 20,-0.2 20,-0.2 -0.937 5.7-176.7-124.7 146.7 80.3 26.5 40.0 168 176 A T E -B 186 0B 31 18,-1.9 18,-3.1 -2,-0.4 2,-1.0 -1.000 20.9-142.6-140.7 137.6 80.2 29.8 41.8 169 177 A V E -B 185 0B 8 -2,-0.4 16,-0.2 16,-0.2 -2,-0.0 -0.812 29.9-179.1-102.6 99.9 79.4 30.8 45.3 170 178 A C + 0 0 2 14,-1.4 14,-0.4 -2,-1.0 3,-0.4 0.118 32.3 81.5 -78.3-160.2 77.6 34.0 45.1 171 179 A G S >> S- 0 0 20 93,-0.2 4,-0.9 1,-0.2 3,-0.8 -0.365 103.2 -52.1 92.7-176.2 76.4 36.0 48.0 172 180 A S T 34 S+ 0 0 26 1,-0.3 -1,-0.2 2,-0.3 93,-0.1 0.643 131.8 72.6 -71.3 -17.1 78.2 38.4 50.2 173 181 A F T >4 S+ 0 0 11 -3,-0.4 3,-0.8 1,-0.2 -1,-0.3 0.913 101.4 43.2 -58.6 -40.4 80.6 35.7 50.6 174 182 A R T <4 S+ 0 0 51 -3,-0.8 -2,-0.3 1,-0.2 -1,-0.2 0.723 110.3 56.3 -72.2 -33.2 81.5 36.6 47.1 175 183 A R T 3< S- 0 0 65 -4,-0.9 2,-0.8 90,-0.1 -1,-0.2 0.214 125.2 -97.7 -88.8 16.0 81.3 40.3 47.9 176 184 A G < + 0 0 29 -3,-0.8 147,-0.1 1,-0.2 -4,-0.1 -0.637 65.2 160.9 108.6 -76.2 83.9 39.9 50.7 177 185 A A - 0 0 36 -2,-0.8 -1,-0.2 146,-0.1 3,-0.0 0.754 42.5-132.0 16.7 126.4 81.7 39.7 53.8 178 186 A E S S+ 0 0 143 -35,-0.1 -34,-3.5 -34,-0.1 -33,-0.3 0.738 86.3 8.0 -68.5 -25.6 83.1 38.2 57.0 179 187 A S E -A 143 0A 35 -36,-0.3 2,-0.3 -35,-0.1 -38,-0.1 -0.948 69.3-156.7-148.1 167.3 80.2 35.9 57.7 180 188 A S E -A 142 0A 3 -38,-3.7 -38,-4.1 -2,-0.3 3,-0.1 -0.946 23.9-127.2-147.3 167.5 77.2 34.8 55.8 181 189 A G S S- 0 0 35 -2,-0.3 65,-0.4 1,-0.3 2,-0.3 0.798 84.1 -17.1 -83.6 -34.3 73.8 33.4 56.4 182 190 A D S S- 0 0 83 -40,-0.1 2,-0.6 63,-0.1 -1,-0.3 -0.973 71.1 -92.0-164.0 165.4 73.9 30.4 54.1 183 191 A M E - c 0 247B 2 63,-2.3 65,-2.7 -2,-0.3 2,-0.5 -0.832 34.7-170.2 -97.4 121.5 75.8 28.9 51.2 184 192 A D E - c 0 248B 26 -2,-0.6 -14,-1.4 -14,-0.4 2,-0.6 -0.922 2.7-169.3-110.2 109.3 74.4 29.8 47.6 185 193 A V E -Bc 169 249B 2 63,-3.3 65,-2.2 -2,-0.5 2,-0.5 -0.860 10.0-154.6-109.5 122.3 75.9 27.9 44.7 186 194 A L E -Bc 168 250B 2 -18,-3.1 -18,-1.9 -2,-0.6 2,-0.4 -0.740 22.6-166.1 -87.7 127.0 75.2 28.9 41.0 187 195 A L E +Bc 167 251B 2 63,-3.1 65,-2.3 -2,-0.5 2,-0.3 -0.917 17.2 150.2-123.7 146.8 75.6 26.0 38.7 188 196 A T E -Bc 166 252B 0 -22,-1.4 -22,-1.5 -2,-0.4 5,-0.1 -0.936 19.1-161.5-156.3 176.9 75.9 25.4 35.0 189 197 A H E > - c 0 253B 13 63,-0.6 3,-0.9 3,-0.4 65,-0.9 -0.943 32.5-118.3-163.9 150.9 77.3 23.3 32.4 190 198 A P T 3 S+ 0 0 65 0, 0.0 65,-0.1 0, 0.0 -25,-0.1 0.786 111.4 64.7 -64.8 -31.9 78.0 23.8 28.7 191 199 A S T 3 S+ 0 0 65 1,-0.1 2,-0.3 63,-0.1 11,-0.1 0.030 96.7 69.3 -81.4 27.0 75.7 21.1 27.9 192 200 A F < + 0 0 14 -3,-0.9 62,-4.2 60,-0.1 -3,-0.4 -0.842 61.6 129.7-155.2 116.1 72.7 23.1 29.3 193 201 A T - 0 0 33 60,-0.3 5,-0.1 -2,-0.3 -5,-0.0 -0.985 62.3 -59.0-162.1 171.3 71.1 26.1 28.0 194 202 A S S S+ 0 0 68 -2,-0.3 -1,-0.0 1,-0.3 0, 0.0 0.552 130.3 15.6 -9.9 -62.5 68.2 28.3 27.0 195 203 A E S S+ 0 0 165 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.875 95.6 110.8 -88.2 -49.4 67.0 26.0 24.3 196 204 A S S S- 0 0 37 1,-0.2 2,-0.9 3,-0.0 -3,-0.1 0.040 78.4-118.1 -31.4 113.0 68.8 22.7 25.2 197 205 A T - 0 0 131 1,-0.1 -1,-0.2 -5,-0.1 -2,-0.1 -0.576 53.2 -71.1 -76.2 113.4 66.1 20.6 26.3 198 206 A K - 0 0 95 -2,-0.9 -5,-0.1 1,-0.1 -1,-0.1 0.675 33.6-164.3 29.1 174.2 66.7 19.7 29.9 199 207 A Q + 0 0 75 25,-0.1 4,-0.3 -7,-0.1 -1,-0.1 -0.271 10.4 174.2 170.2 86.2 69.2 17.6 31.7 200 208 A P S >> S+ 0 0 50 0, 0.0 4,-2.0 0, 0.0 3,-1.6 0.792 78.6 66.9 -71.6 -34.8 68.1 16.9 35.3 201 209 A K H 3> S+ 0 0 112 1,-0.3 4,-3.8 2,-0.2 5,-0.4 0.897 86.9 73.4 -52.2 -42.3 70.9 14.5 35.9 202 210 A L H 34 S+ 0 0 2 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.779 108.2 30.0 -40.2 -43.7 73.1 17.6 35.5 203 211 A L H <> S+ 0 0 0 -3,-1.6 4,-1.9 -4,-0.3 3,-0.5 0.909 119.4 53.0 -85.5 -46.5 71.9 18.8 39.0 204 212 A H H X S+ 0 0 43 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.775 99.0 63.6 -59.3 -34.0 71.3 15.4 40.6 205 213 A Q H X S+ 0 0 72 -4,-3.8 4,-1.5 -5,-0.2 -1,-0.2 0.936 108.4 40.3 -60.8 -43.9 74.7 14.0 39.9 206 214 A V H > S+ 0 0 1 -3,-0.5 4,-2.8 -4,-0.4 5,-0.3 0.924 108.9 58.3 -69.7 -45.5 76.4 16.6 42.0 207 215 A V H X S+ 0 0 1 -4,-1.9 4,-1.7 1,-0.3 -1,-0.2 0.863 107.2 51.3 -51.4 -36.0 73.9 16.6 44.7 208 216 A E H X S+ 0 0 109 -4,-1.8 4,-2.8 2,-0.2 -1,-0.3 0.929 106.3 51.7 -65.9 -48.7 74.7 13.0 45.1 209 217 A Q H X S+ 0 0 27 -4,-1.5 4,-2.3 1,-0.2 5,-0.3 0.944 106.3 54.8 -54.5 -50.5 78.3 13.4 45.3 210 218 A L H <>S+ 0 0 0 -4,-2.8 5,-2.9 1,-0.3 6,-1.5 0.909 113.7 40.8 -54.9 -41.8 78.0 16.0 47.9 211 219 A Q H ><5S+ 0 0 70 -4,-1.7 3,-1.1 -5,-0.3 -1,-0.3 0.851 105.7 68.7 -76.4 -26.3 76.0 13.5 50.0 212 220 A K H 3<5S+ 0 0 141 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.960 110.6 32.3 -48.5 -62.3 78.4 10.8 48.9 213 221 A V T 3<5S- 0 0 57 -4,-2.3 -1,-0.3 1,-0.1 -2,-0.2 0.299 119.7-113.0 -76.8 2.1 81.1 12.3 50.9 214 222 A H T < 5S+ 0 0 139 -3,-1.1 -3,-0.2 -5,-0.3 18,-0.2 0.764 81.2 122.9 73.0 26.8 78.6 13.6 53.5 215 223 A F S -c 189 0B 19 0, 0.0 3,-2.0 0, 0.0 -60,-0.3 -0.477 32.8-123.5 -62.9 137.3 71.7 27.1 31.5 254 262 A K G > S+ 0 0 61 -62,-4.2 3,-1.9 -65,-0.9 4,-0.3 0.869 105.5 70.4 -51.2 -44.4 75.1 28.2 30.5 255 263 A D G 3 S+ 0 0 71 -63,-0.3 50,-0.3 1,-0.3 -1,-0.3 0.571 110.2 34.1 -53.6 -5.9 73.8 30.9 28.2 256 264 A Q G <> S+ 0 0 34 -3,-2.0 4,-1.0 48,-0.1 -1,-0.3 0.254 82.6 110.5-139.0 23.2 72.6 32.9 31.2 257 265 A Y H X> S+ 0 0 1 -3,-1.9 4,-3.9 1,-0.2 3,-1.1 0.989 75.7 47.9 -57.3 -76.8 75.1 32.2 34.0 258 266 A Y H 3> S+ 0 0 41 -4,-0.3 4,-3.6 1,-0.3 5,-0.2 0.728 109.9 51.6 -43.0 -37.6 76.9 35.5 34.5 259 267 A C H 3> S+ 0 0 7 29,-0.2 4,-3.0 2,-0.2 -1,-0.3 0.910 117.8 41.7 -66.8 -38.9 73.8 37.7 34.5 260 268 A G H X S+ 0 0 6 -4,-3.6 3,-0.6 -5,-0.3 4,-0.6 0.984 113.4 50.8 -58.5 -57.4 76.2 38.9 38.6 263 271 A Y H >< S+ 0 0 63 -4,-3.0 3,-1.5 24,-0.3 -2,-0.2 0.848 108.3 46.9 -44.0 -62.3 72.8 39.3 39.9 264 272 A F H 3< 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