==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/DNA 12-APR-96 1ZQH . COMPND 2 MOLECULE: DNA (5'-D(*CP*AP*TP*TP*AP*GP*AP*A)-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) . 18166.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 221 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 8.3 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 . 1 0.3 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 . 15 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 123 37.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 1 1 1 2 2 1 0 1 1 1 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 PARALLEL BRIDGES PER LADDER . 0 1 0 2 2 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 . 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 0 221 0, 0.0 39,-0.1 0, 0.0 38,-0.0 0.000 360.0 360.0 360.0 -24.7 66.9 58.4 57.4 2 10 A T + 0 0 125 37,-0.1 4,-0.3 3,-0.0 37,-0.0 0.344 360.0 65.3-157.9 -19.1 66.9 59.9 60.9 3 11 A L S S+ 0 0 61 1,-0.2 42,-0.2 36,-0.1 4,-0.1 0.726 117.5 32.3 -85.4 -17.3 64.5 62.9 61.0 4 12 A N S >> S+ 0 0 6 35,-0.1 4,-1.7 40,-0.1 3,-1.0 0.414 87.8 114.3-111.7 -2.7 61.6 60.6 60.3 5 13 A G H 3> S+ 0 0 16 1,-0.3 4,-2.5 2,-0.2 5,-0.3 0.780 72.6 51.4 -29.9 -67.8 63.0 57.5 62.2 6 14 A G H 3> S+ 0 0 36 -4,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.862 114.6 50.2 -48.2 -39.6 60.5 57.2 65.0 7 15 A I H X> S+ 0 0 7 -3,-1.0 4,-2.8 1,-0.2 3,-0.6 0.996 109.9 41.3 -61.2 -73.6 58.0 57.4 62.3 8 16 A T H 3X S+ 0 0 17 -4,-1.7 4,-1.3 1,-0.3 -1,-0.2 0.697 118.1 49.9 -47.5 -26.2 59.0 54.9 59.9 9 17 A D H 3X S+ 0 0 103 -4,-2.5 4,-2.0 -5,-0.3 -1,-0.3 0.890 111.6 46.4 -83.4 -38.1 59.9 52.5 62.7 10 18 A M H X>S+ 0 0 36 -4,-1.0 3,-1.8 -3,-0.3 5,-1.0 0.992 103.5 47.5 -75.1 -65.5 51.6 43.3 62.8 18 26 A E H 3<5S+ 0 0 5 -4,-1.4 6,-0.2 1,-0.3 -2,-0.2 0.860 112.2 53.7 -44.9 -44.8 48.4 43.3 60.7 19 27 A K H 3<5S+ 0 0 79 -4,-2.3 -1,-0.3 4,-0.1 -2,-0.2 0.838 122.9 23.9 -65.3 -29.3 50.2 41.1 58.2 20 28 A N H <<5S+ 0 0 21 -3,-1.8 -2,-0.2 -4,-0.7 -3,-0.2 0.861 129.9 27.6 -95.3 -82.5 51.1 38.5 60.8 21 29 A V T <5S+ 0 0 29 -4,-0.5 -3,-0.2 -5,-0.2 2,-0.2 0.883 133.2 35.4 -46.6 -48.6 49.1 38.2 63.9 22 30 A S S + 0 0 30 -6,-0.2 4,-1.8 1,-0.2 5,-0.2 -0.215 22.3 171.5 -49.1 77.5 44.8 42.5 57.3 25 33 A I H > S+ 0 0 97 -2,-1.3 4,-3.0 1,-0.2 -1,-0.2 0.905 73.4 48.6 -54.1 -51.9 46.7 42.6 54.1 26 34 A H H > S+ 0 0 150 2,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.854 111.4 44.3 -56.9 -54.2 45.4 46.0 53.1 27 35 A K H > S+ 0 0 107 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.838 116.7 52.8 -63.5 -37.8 46.0 48.0 56.4 28 36 A Y H X S+ 0 0 31 -4,-1.8 4,-1.3 2,-0.2 -2,-0.3 0.937 109.0 44.6 -65.7 -49.8 49.2 46.3 56.4 29 37 A N H X S+ 0 0 78 -4,-3.0 4,-1.9 -5,-0.2 -2,-0.2 0.922 110.7 59.0 -62.3 -37.6 50.1 47.4 52.9 30 38 A A H X S+ 0 0 32 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.956 102.7 48.7 -55.0 -58.2 48.8 50.8 53.8 31 39 A Y H X S+ 0 0 13 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.823 109.1 57.4 -57.5 -26.7 51.3 51.5 56.8 32 40 A R H X S+ 0 0 137 -4,-1.3 4,-1.6 -5,-0.2 -1,-0.2 0.982 107.7 41.8 -69.6 -49.1 54.0 50.4 54.6 33 41 A K H X S+ 0 0 76 -4,-1.9 4,-2.5 2,-0.2 3,-0.2 0.948 118.2 49.6 -58.2 -45.4 53.4 52.9 51.9 34 42 A A H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.3 5,-0.3 0.965 109.3 49.1 -55.6 -56.5 52.8 55.5 54.5 35 43 A A H < S+ 0 0 7 -4,-2.9 4,-0.5 -5,-0.2 -1,-0.3 0.781 112.3 55.7 -52.8 -25.7 56.0 54.6 56.4 36 44 A S H X S+ 0 0 54 -4,-1.6 4,-1.0 -3,-0.2 3,-0.4 0.942 111.4 35.7 -73.7 -53.3 57.4 54.9 52.9 37 45 A V H X S+ 0 0 37 -4,-2.5 4,-1.6 1,-0.2 3,-0.4 0.903 112.2 58.8 -70.0 -41.3 56.4 58.4 52.0 38 46 A I H < S+ 0 0 0 -4,-2.9 -1,-0.2 1,-0.3 7,-0.2 0.687 107.5 50.4 -60.3 -21.5 56.8 59.8 55.5 39 47 A A H 4 S+ 0 0 39 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.2 0.737 104.7 56.7 -85.2 -32.5 60.4 58.7 55.3 40 48 A K H < S+ 0 0 187 -4,-1.0 -2,-0.2 -3,-0.4 -3,-0.1 0.989 83.5 101.2 -59.6 -61.0 61.1 60.3 52.0 41 49 A Y < - 0 0 49 -4,-1.6 4,-0.2 1,-0.1 13,-0.0 -0.072 69.1-137.1 -42.7 117.6 60.1 63.9 53.1 42 50 A P S S+ 0 0 88 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.135 71.6 66.0 -54.2 -6.1 62.8 66.2 53.9 43 51 A H S S- 0 0 102 -39,-0.0 2,-0.9 -40,-0.0 -40,-0.0 -0.701 88.1 -88.6-125.9-178.6 61.6 67.9 56.9 44 52 A K - 0 0 113 -2,-0.2 2,-0.6 1,-0.1 -40,-0.1 -0.759 39.8-132.3 -89.4 107.4 60.7 67.2 60.6 45 53 A I - 0 0 7 -2,-0.9 3,-0.1 -42,-0.2 -1,-0.1 -0.317 28.2-178.9 -57.2 107.3 57.1 66.1 60.8 46 54 A K + 0 0 153 -2,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.584 62.9 4.0 -88.3 -3.7 56.0 68.4 63.5 47 55 A S S > S- 0 0 37 1,-0.2 4,-1.3 -3,-0.0 3,-0.3 -0.945 71.3-109.9-172.4 153.5 52.5 67.1 63.6 48 56 A G H >> S+ 0 0 0 -2,-0.3 4,-3.3 1,-0.2 3,-1.6 0.941 116.0 60.1 -54.1 -51.9 50.3 64.6 62.1 49 57 A A H 3> S+ 0 0 66 1,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.855 104.4 47.8 -43.3 -45.9 48.4 67.3 60.2 50 58 A E H 34 S+ 0 0 44 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.2 0.806 115.9 47.2 -65.6 -28.9 51.6 68.4 58.4 51 59 A A H X< S+ 0 0 0 -3,-1.6 3,-2.8 -4,-1.3 -2,-0.2 0.864 97.8 68.9 -73.9 -45.2 52.1 64.7 57.7 52 60 A K H 3< S+ 0 0 100 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.674 82.4 76.7 -49.9 -20.6 48.6 64.2 56.5 53 61 A K T 3< S+ 0 0 162 -4,-0.5 -1,-0.3 -5,-0.3 -2,-0.2 0.873 82.5 87.0 -59.2 -38.9 49.5 66.4 53.6 54 62 A L S X S- 0 0 34 -3,-2.8 3,-1.3 -4,-0.2 2,-0.3 -0.101 92.3 -95.5 -63.3 151.8 51.2 63.4 52.2 55 63 A P T 3 S+ 0 0 99 0, 0.0 -18,-0.2 0, 0.0 -1,-0.2 -0.474 110.4 21.5 -74.0 134.5 49.8 60.8 50.1 56 64 A G T 3 S+ 0 0 32 -2,-0.3 2,-1.8 1,-0.2 5,-0.2 0.216 93.3 121.3 93.6 -11.5 48.6 57.7 52.0 57 65 A V < + 0 0 9 -3,-1.3 -1,-0.2 -6,-0.2 2,-0.1 -0.622 40.4 163.8 -91.1 88.8 48.6 59.8 54.9 58 66 A G > - 0 0 27 -2,-1.8 4,-1.9 -3,-0.1 5,-0.2 -0.243 56.0 -86.6 -91.8-178.8 45.1 59.5 55.9 59 67 A T H > S+ 0 0 81 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.823 121.3 59.3 -62.9 -34.2 43.3 60.3 59.1 60 68 A K H > S+ 0 0 134 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.953 110.8 35.2 -58.1 -57.9 44.2 57.0 60.5 61 69 A I H > S+ 0 0 14 -5,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.771 113.3 59.6 -66.0 -37.0 48.0 57.0 60.4 62 70 A A H X S+ 0 0 9 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.921 101.0 54.0 -60.8 -45.6 48.2 60.7 61.1 63 71 A E H X S+ 0 0 138 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.839 108.3 53.0 -54.2 -37.5 46.4 60.2 64.4 64 72 A K H X S+ 0 0 40 -4,-0.9 4,-1.9 2,-0.2 3,-0.3 0.957 105.8 49.6 -63.9 -53.8 49.0 57.7 65.2 65 73 A I H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.907 107.5 57.8 -53.5 -44.9 51.9 60.0 64.4 66 74 A D H X S+ 0 0 75 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.890 109.8 42.0 -52.2 -47.4 50.2 62.7 66.8 67 75 A E H X S+ 0 0 80 -4,-1.7 4,-2.1 -3,-0.3 6,-0.5 0.786 116.4 48.6 -69.8 -32.9 50.2 60.4 69.9 68 76 A F H < S+ 0 0 62 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.816 115.1 47.7 -73.9 -33.7 53.7 59.1 69.1 69 77 A L H < S+ 0 0 57 -4,-2.9 -2,-0.2 -5,-0.3 -3,-0.2 0.897 115.4 42.7 -71.6 -43.3 54.7 62.8 68.7 70 78 A A H < S+ 0 0 88 -4,-2.8 2,-0.3 -5,-0.2 -2,-0.2 0.946 124.7 25.2 -69.6 -52.0 53.0 63.9 71.8 71 79 A T S < S- 0 0 69 -4,-2.1 -1,-0.1 2,-0.2 0, 0.0 -0.848 86.7-110.3-113.3 149.8 54.1 61.1 74.2 72 80 A G S S+ 0 0 82 -2,-0.3 2,-0.1 -3,-0.1 -4,-0.1 0.438 96.9 44.2 -60.2 11.3 57.2 58.9 73.8 73 81 A K - 0 0 100 -6,-0.5 -2,-0.2 4,-0.0 2,-0.2 -0.361 62.1-140.7-130.4-150.6 54.7 56.1 73.0 74 82 A L > - 0 0 4 -2,-0.1 4,-2.6 -6,-0.1 3,-0.2 -0.672 19.3-143.1 179.2 122.2 51.7 54.7 71.4 75 83 A R H > S+ 0 0 160 2,-0.2 4,-4.8 1,-0.2 5,-0.2 0.969 98.4 57.0 -63.5 -53.1 49.3 52.3 73.2 76 84 A K H > S+ 0 0 64 1,-0.3 4,-1.8 2,-0.3 -1,-0.2 0.784 113.4 43.5 -48.2 -30.5 48.5 50.0 70.3 77 85 A L H > S+ 0 0 11 -3,-0.2 4,-2.7 2,-0.2 5,-0.3 0.914 115.5 47.5 -81.5 -46.4 52.1 49.4 70.1 78 86 A E H X S+ 0 0 74 -4,-2.6 4,-0.7 1,-0.2 -2,-0.3 0.849 114.2 47.9 -63.0 -31.6 52.4 49.1 73.8 79 87 A K H >X S+ 0 0 122 -4,-4.8 4,-2.2 2,-0.2 3,-0.9 0.986 114.4 44.1 -69.7 -55.7 49.5 46.7 73.8 80 88 A I H 3< S+ 0 0 21 -4,-1.8 7,-0.3 1,-0.3 -2,-0.2 0.863 107.6 59.0 -52.1 -46.5 50.7 44.5 70.9 81 89 A R H 3< S+ 0 0 190 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.849 112.1 43.5 -54.8 -31.9 54.3 44.4 72.3 82 90 A Q H << S+ 0 0 134 -3,-0.9 -2,-0.3 -4,-0.7 -1,-0.2 0.935 85.9 113.3 -80.4 -49.5 52.6 42.9 75.3 83 91 A D X - 0 0 68 -4,-2.2 4,-4.1 1,-0.2 5,-0.2 0.034 48.1-162.4 -37.5 110.2 50.2 40.4 73.6 84 92 A D H > S+ 0 0 106 2,-0.2 4,-1.5 3,-0.2 -1,-0.2 0.771 90.6 49.3 -66.7 -30.6 51.1 36.8 74.3 85 93 A T H > S+ 0 0 54 2,-0.2 4,-1.7 3,-0.1 3,-0.4 0.989 119.1 38.4 -72.0 -54.9 49.1 35.4 71.5 86 94 A S H >> S+ 0 0 3 1,-0.3 4,-1.8 2,-0.2 3,-0.5 0.944 112.1 58.2 -48.0 -61.3 50.6 37.9 69.1 87 95 A S H 3X S+ 0 0 52 -4,-4.1 4,-0.9 -7,-0.3 -1,-0.3 0.770 105.7 52.1 -37.6 -45.9 54.0 37.6 70.8 88 96 A S H >X S+ 0 0 11 -4,-1.5 4,-2.2 -3,-0.4 3,-1.7 0.941 102.9 54.9 -59.5 -55.5 53.9 33.9 70.1 89 97 A I H < S+ 0 0 0 -4,-2.2 3,-3.1 1,-0.3 6,-0.2 0.877 98.1 73.2 -45.9 -37.9 57.2 30.2 66.2 93 101 A T T 3< S+ 0 0 40 -4,-1.5 -1,-0.3 -5,-0.4 5,-0.2 0.711 80.3 70.9 -49.7 -22.0 57.6 32.0 62.9 94 102 A R T < S+ 0 0 123 -3,-3.9 2,-0.5 2,-0.1 -1,-0.3 0.677 72.8 100.2 -71.5 -19.8 61.4 31.6 63.5 95 103 A V S X S- 0 0 1 -3,-3.1 3,-3.0 -4,-0.3 2,-0.3 -0.566 87.8-119.5 -68.4 115.3 61.1 28.0 62.8 96 104 A S T 3 S+ 0 0 40 -2,-0.5 35,-0.3 35,-0.3 3,-0.1 -0.487 105.9 33.0 -61.2 119.8 62.2 27.5 59.3 97 105 A G T 3 S+ 0 0 31 1,-0.6 2,-0.5 -2,-0.3 -1,-0.3 0.142 97.1 98.1 117.3 -12.0 59.1 26.0 57.8 98 106 A I < + 0 0 10 -3,-3.0 -1,-0.6 -5,-0.2 26,-0.0 -0.915 48.3 168.9-106.0 133.7 56.7 27.9 60.0 99 107 A G > - 0 0 29 -2,-0.5 4,-1.7 -3,-0.1 -4,-0.1 -0.562 54.1 -77.4-128.0-172.3 55.2 31.0 58.3 100 108 A P H > S+ 0 0 43 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.855 127.6 52.7 -62.7 -40.1 52.4 33.2 59.5 101 109 A S H > S+ 0 0 85 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.945 113.2 41.2 -63.8 -48.4 49.7 30.8 58.4 102 110 A A H > S+ 0 0 19 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.778 109.8 63.6 -69.0 -27.1 51.1 27.9 60.2 103 111 A A H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 5,-0.3 0.995 105.2 42.0 -58.7 -63.1 51.8 30.2 63.1 104 112 A R H X S+ 0 0 51 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.866 113.2 54.3 -49.7 -46.6 48.2 31.0 63.8 105 113 A K H X S+ 0 0 104 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.958 110.8 44.3 -54.4 -56.5 47.2 27.5 63.3 106 114 A F H X>S+ 0 0 0 -4,-2.7 5,-2.0 1,-0.3 4,-1.1 0.905 114.5 49.9 -52.3 -47.9 49.7 26.1 65.9 107 115 A V H ><5S+ 0 0 6 -4,-2.5 3,-0.8 -5,-0.3 -1,-0.3 0.919 106.6 54.7 -59.8 -42.6 48.8 28.8 68.3 108 116 A D H 3<5S+ 0 0 131 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.850 109.4 47.5 -73.8 -15.2 45.2 28.1 67.9 109 117 A E H 3<5S- 0 0 106 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.541 125.8-104.4 -83.5 -17.9 45.8 24.5 68.8 110 118 A G T <<5S+ 0 0 34 -4,-1.1 2,-0.4 -3,-0.8 -3,-0.2 0.328 77.9 130.1 114.3 -12.7 47.9 25.6 71.7 111 119 A I < + 0 0 8 -5,-2.0 -1,-0.4 1,-0.2 -2,-0.1 -0.619 18.1 149.8 -74.6 126.9 51.5 25.0 70.6 112 120 A K + 0 0 75 -2,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.357 51.0 43.8-141.7 5.9 53.3 28.2 71.4 113 121 A T S > S- 0 0 54 1,-0.1 4,-3.2 -22,-0.1 5,-0.3 -0.967 86.7 -91.6-151.9 168.4 56.7 27.3 72.2 114 122 A L H > S+ 0 0 31 -2,-0.3 4,-1.5 1,-0.3 -1,-0.1 0.878 124.5 40.6 -44.4 -54.8 59.7 25.3 71.4 115 123 A E H > S+ 0 0 127 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.884 109.4 61.1 -65.7 -38.6 58.7 22.4 73.6 116 124 A D H > S+ 0 0 47 1,-0.3 4,-0.5 2,-0.2 -2,-0.2 0.955 107.0 46.3 -51.2 -54.5 55.2 22.7 72.5 117 125 A L H >< S+ 0 0 2 -4,-3.2 3,-0.7 1,-0.2 -1,-0.3 0.820 106.1 59.7 -61.5 -31.0 56.3 22.0 69.1 118 126 A R H >< S+ 0 0 121 -4,-1.5 3,-2.0 1,-0.3 -2,-0.2 0.979 102.8 51.3 -60.0 -50.8 58.5 19.1 70.2 119 127 A K H 3< S+ 0 0 155 -4,-2.2 -1,-0.3 1,-0.3 3,-0.2 0.606 113.0 49.9 -58.1 -12.3 55.7 17.1 71.7 120 128 A N T X< + 0 0 36 -3,-0.7 3,-2.8 -4,-0.5 -1,-0.3 0.042 61.5 136.2-124.5 38.9 54.0 17.6 68.5 121 129 A E G X S+ 0 0 98 -3,-2.0 3,-2.0 1,-0.3 -1,-0.2 0.851 73.9 61.5 -47.6 -37.8 56.6 16.6 66.1 122 130 A D G 3 S+ 0 0 118 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.686 94.9 62.1 -61.7 -23.4 53.8 14.7 64.2 123 131 A K G < S+ 0 0 76 -3,-2.8 -1,-0.3 -6,-0.2 2,-0.3 0.309 97.9 73.1 -87.0 6.5 52.2 18.0 63.7 124 132 A L S < S- 0 0 9 -3,-2.0 2,-0.2 -4,-0.1 -26,-0.0 -0.791 75.8-130.2-116.5 161.6 55.1 19.2 61.7 125 133 A N > - 0 0 85 -2,-0.3 4,-1.6 -28,-0.1 5,-0.2 -0.644 39.0 -90.2-107.3 170.3 56.3 18.3 58.2 126 134 A H H > S+ 0 0 113 -2,-0.2 4,-2.6 2,-0.2 3,-0.4 0.855 126.7 47.7 -43.0 -51.6 59.7 17.3 57.2 127 135 A H H >> S+ 0 0 40 1,-0.2 4,-2.9 2,-0.2 3,-0.5 0.979 115.2 43.2 -54.6 -71.3 60.7 20.8 56.4 128 136 A Q H 3> S+ 0 0 14 -31,-0.3 4,-1.1 1,-0.2 -1,-0.2 0.579 112.9 57.7 -48.9 -17.7 59.4 22.2 59.7 129 137 A R H 3X S+ 0 0 90 -4,-1.6 4,-3.8 -3,-0.4 3,-0.3 0.947 107.8 41.6 -78.5 -55.5 60.9 19.2 61.5 130 138 A I H << S+ 0 0 6 -4,-2.6 4,-0.4 -3,-0.5 -2,-0.2 0.916 113.2 57.5 -56.9 -40.7 64.4 19.8 60.3 131 139 A G H < S+ 0 0 2 -4,-2.9 -35,-0.3 -35,-0.3 3,-0.3 0.877 112.3 41.7 -53.8 -41.1 63.6 23.4 61.1 132 140 A L H >< S+ 0 0 5 -4,-1.1 3,-1.9 -3,-0.3 -2,-0.2 0.964 112.4 50.5 -67.7 -61.1 62.8 22.2 64.7 133 141 A K T 3< S+ 0 0 122 -4,-3.8 -1,-0.2 1,-0.3 -2,-0.2 0.562 120.4 38.1 -59.1 -1.4 65.6 20.0 65.1 134 142 A Y T 3> S+ 0 0 23 -4,-0.4 4,-2.2 -5,-0.3 5,-0.3 0.386 72.5 131.6-134.9 10.8 67.9 22.7 63.9 135 143 A F T <4 S+ 0 0 24 -3,-1.9 4,-0.3 1,-0.2 -2,-0.1 0.627 74.5 43.0 -25.8 -52.9 66.3 25.7 65.5 136 144 A G T >> S+ 0 0 36 -4,-0.2 3,-2.4 2,-0.2 4,-2.0 0.970 112.0 46.0 -66.6 -69.7 69.7 27.1 67.0 137 145 A D T 34 S+ 0 0 36 1,-0.3 -2,-0.2 2,-0.2 -1,-0.2 0.779 106.6 63.7 -52.4 -25.7 72.2 26.7 64.2 138 146 A F T 3< S+ 0 0 44 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.812 107.5 42.6 -70.9 -23.4 69.6 28.2 61.8 139 147 A E T <4 S+ 0 0 94 -3,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.866 97.3 98.4 -84.6 -37.2 69.8 31.3 63.8 140 148 A K S < S- 0 0 117 -4,-2.0 2,-0.1 1,-0.1 -3,-0.0 -0.065 73.0-124.3 -51.4 147.8 73.6 31.2 64.1 141 149 A R - 0 0 132 104,-0.0 40,-0.2 41,-0.0 -1,-0.1 -0.340 19.3-120.9 -87.3 169.1 75.7 33.2 61.7 142 150 A I E -A 180 0A 0 38,-1.9 38,-5.5 -2,-0.1 40,-0.1 -0.969 18.5-134.4-124.1 125.9 78.4 31.8 59.5 143 151 A P E > -A 179 0A 39 0, 0.0 4,-1.5 0, 0.0 3,-0.2 -0.319 16.1-128.4 -68.9 154.0 81.9 33.0 59.7 144 152 A R H > S+ 0 0 67 34,-0.6 4,-3.1 1,-0.2 5,-0.4 0.914 112.8 62.5 -65.8 -45.5 83.6 33.8 56.5 145 153 A E H 4 S+ 0 0 120 1,-0.3 -1,-0.2 2,-0.2 34,-0.0 0.790 109.5 42.0 -48.4 -29.3 86.4 31.5 57.7 146 154 A E H > S+ 0 0 31 -3,-0.2 4,-2.0 2,-0.2 3,-0.5 0.783 110.5 55.5 -88.3 -32.2 83.7 28.8 57.6 147 155 A M H X S+ 0 0 2 -4,-1.5 4,-2.7 1,-0.3 3,-0.5 0.980 107.1 49.9 -56.0 -60.6 82.3 30.1 54.3 148 156 A L H X S+ 0 0 76 -4,-3.1 4,-0.9 1,-0.2 -1,-0.3 0.524 108.9 58.9 -50.9 -21.3 85.7 29.7 52.8 149 157 A Q H > S+ 0 0 64 -3,-0.5 4,-1.3 -5,-0.4 -1,-0.2 0.926 110.7 34.7 -74.1 -56.6 85.7 26.2 54.3 150 158 A M H X S+ 0 0 4 -4,-2.0 4,-2.9 -3,-0.5 -2,-0.2 0.780 110.0 66.6 -70.2 -34.9 82.7 24.8 52.7 151 159 A Q H X S+ 0 0 60 -4,-2.7 4,-2.3 -5,-0.2 5,-0.2 0.951 100.6 51.7 -53.2 -49.8 83.4 26.7 49.5 152 160 A D H X S+ 0 0 92 -4,-0.9 4,-0.7 1,-0.2 -1,-0.2 0.939 110.3 44.9 -50.2 -61.8 86.4 24.6 49.1 153 161 A I H >X S+ 0 0 46 -4,-1.3 3,-1.8 1,-0.2 4,-1.8 0.937 110.8 55.6 -52.4 -51.1 84.8 21.3 49.5 154 162 A V H 3X S+ 0 0 4 -4,-2.9 4,-2.5 1,-0.3 3,-0.3 0.926 105.8 47.7 -49.5 -56.5 81.9 22.2 47.2 155 163 A L H 3X S+ 0 0 57 -4,-2.3 4,-1.4 1,-0.2 -1,-0.3 0.637 108.2 63.6 -63.1 -12.4 83.9 23.2 44.3 156 164 A N H < - 0 0 48 -4,-1.7 3,-1.0 -5,-0.2 -1,-0.3 -0.999 55.7-147.6-138.0 132.9 82.2 16.6 35.9 163 171 A S T 3 S+ 0 0 83 -2,-0.4 -1,-0.1 1,-0.2 -4,-0.1 0.718 94.1 71.5 -71.2 -19.0 85.0 18.9 35.0 164 172 A E T 3 S+ 0 0 115 -6,-0.1 2,-0.3 -5,-0.1 -1,-0.2 0.140 75.2 110.8 -81.9 16.0 82.6 20.9 32.9 165 173 A Y < - 0 0 20 -3,-1.0 2,-0.4 -7,-0.2 24,-0.2 -0.665 50.4-156.0 -96.3 153.5 80.6 22.4 35.8 166 174 A I E +B 188 0B 52 22,-2.3 22,-2.2 -2,-0.3 2,-0.4 -0.989 17.9 168.7-129.4 123.5 80.6 26.0 37.0 167 175 A A E -B 187 0B 22 -2,-0.4 2,-0.3 20,-0.2 20,-0.2 -0.988 8.9-179.7-137.8 146.6 79.7 27.0 40.5 168 176 A T E -B 186 0B 35 18,-2.0 18,-2.2 -2,-0.4 2,-0.7 -0.876 27.1-133.4-154.3 118.8 80.0 30.2 42.4 169 177 A V E -B 185 0B 4 -2,-0.3 16,-0.2 16,-0.2 -2,-0.0 -0.611 36.8-173.0 -71.9 107.4 79.0 31.0 45.9 170 178 A C E +B 184 0B 3 14,-2.5 14,-0.5 -2,-0.7 3,-0.4 0.066 33.3 70.6 -87.6-163.1 77.2 34.2 45.6 171 179 A G S > S- 0 0 16 1,-0.2 4,-0.5 2,-0.2 6,-0.1 -0.550 105.1 -36.6 93.1-156.3 75.8 36.6 48.3 172 180 A S T 4>S+ 0 0 40 2,-0.2 5,-1.4 -2,-0.2 -1,-0.2 0.639 136.1 60.8 -80.8 -20.7 77.5 38.9 50.7 173 181 A F T >45S+ 0 0 13 -3,-0.4 3,-1.6 1,-0.2 -1,-0.2 0.838 100.2 55.3 -70.3 -36.4 80.3 36.3 51.1 174 182 A R T 345S+ 0 0 48 -4,-0.3 -2,-0.2 1,-0.3 -1,-0.2 0.838 107.5 49.8 -59.5 -37.6 80.7 36.9 47.5 175 183 A R T 3<5S- 0 0 63 -4,-0.5 -1,-0.3 90,-0.1 -2,-0.2 0.114 125.9 -97.0 -89.0 12.5 81.1 40.6 48.5 176 184 A G T < 5 + 0 0 35 -3,-1.6 -3,-0.2 1,-0.2 -2,-0.1 -0.115 60.3 173.6 97.7 -31.6 83.8 40.0 51.2 177 185 A A < - 0 0 30 -5,-1.4 -1,-0.2 1,-0.2 2,-0.2 0.339 39.4-128.6 -14.5 116.4 81.4 40.0 54.2 178 186 A E S S- 0 0 152 -34,-0.1 -34,-0.6 -35,-0.1 2,-0.2 0.270 89.0 -1.6 -57.8 11.8 83.0 39.1 57.6 179 187 A S E -A 143 0A 40 -36,-0.2 2,-0.3 -2,-0.2 -35,-0.1 -0.843 68.5-153.4 170.7 155.1 80.2 36.5 58.1 180 188 A S E -A 142 0A 2 -38,-5.5 -38,-1.9 -2,-0.2 3,-0.1 -0.978 22.2-132.4-149.6 163.0 77.1 35.1 56.4 181 189 A G S S- 0 0 31 -2,-0.3 2,-0.3 1,-0.2 65,-0.2 0.917 82.5 -14.9 -77.1 -48.6 73.7 33.4 57.0 182 190 A D S S- 0 0 67 63,-0.1 2,-0.5 -40,-0.1 -1,-0.2 -0.965 71.4 -91.0-153.0 165.9 73.8 30.6 54.4 183 191 A M E - c 0 247B 2 63,-1.6 65,-2.3 -2,-0.3 2,-0.7 -0.662 28.2-165.5 -90.4 129.7 75.5 29.4 51.3 184 192 A D E -Bc 170 248B 25 -14,-0.5 -14,-2.5 -2,-0.5 2,-0.5 -0.540 7.9-178.6-113.1 78.3 74.4 30.4 47.9 185 193 A V E -Bc 169 249B 2 -2,-0.7 65,-1.3 63,-0.7 2,-0.4 -0.593 9.7-162.7 -81.0 125.1 75.8 28.4 45.2 186 194 A L E -Bc 168 250B 1 -18,-2.2 -18,-2.0 -2,-0.5 2,-0.4 -0.806 20.0-170.5 -94.7 136.6 74.8 29.3 41.6 187 195 A L E +B 167 0B 3 63,-2.6 2,-0.3 -2,-0.4 -20,-0.2 -0.985 13.0 167.0-136.7 150.3 75.6 26.5 39.3 188 196 A T E -B 166 0B 0 -22,-2.2 -22,-2.3 -2,-0.4 5,-0.1 -0.987 16.7-156.8-158.1 156.5 75.6 26.0 35.6 189 197 A H B > -f 253 0C 13 63,-0.8 3,-1.4 -2,-0.3 65,-1.1 -0.989 25.7-130.2-138.6 142.5 76.7 23.7 32.9 190 198 A P T 3 S+ 0 0 55 0, 0.0 -1,-0.1 0, 0.0 65,-0.1 0.781 106.2 69.2 -58.8 -30.2 77.4 24.3 29.2 191 199 A S T 3 S+ 0 0 53 -27,-0.2 2,-0.3 1,-0.1 11,-0.1 0.210 97.6 61.5 -76.9 18.2 75.3 21.3 28.4 192 200 A F < + 0 0 19 -3,-1.4 62,-2.6 60,-0.1 63,-0.3 -0.962 63.2 142.8-148.6 123.5 72.2 23.3 29.6 193 201 A T - 0 0 35 3,-0.4 5,-0.2 -2,-0.3 61,-0.0 -0.984 63.9 -59.7-160.0 162.0 70.9 26.5 28.2 194 202 A S S S+ 0 0 68 -2,-0.3 4,-0.0 1,-0.2 62,-0.0 0.423 131.3 13.1 -3.6 -53.7 67.8 28.5 27.3 195 203 A E S S+ 0 0 154 2,-0.1 2,-0.4 3,-0.0 -1,-0.2 0.890 90.8 104.7 -98.5 -61.5 66.5 25.8 24.9 196 204 A S S S- 0 0 48 1,-0.2 2,-0.8 3,-0.0 -3,-0.4 0.064 87.3-119.6 -32.9 77.3 68.5 22.5 25.5 197 205 A T - 0 0 129 -2,-0.4 -1,-0.2 -5,-0.1 -3,-0.1 0.040 49.0 -79.1 -34.7 77.8 65.6 21.2 27.3 198 206 A K - 0 0 95 -2,-0.8 -5,-0.1 -5,-0.2 27,-0.1 0.106 22.8-145.6 59.5-172.7 67.0 20.4 30.7 199 207 A Q >> - 0 0 77 25,-0.2 3,-2.2 -7,-0.1 4,-0.5 -0.054 15.6-176.6 165.7 64.4 69.1 17.7 32.2 200 208 A P H 3> S+ 0 0 43 0, 0.0 4,-2.6 0, 0.0 3,-0.5 0.763 81.7 71.9 -44.9 -30.2 67.7 17.6 35.8 201 209 A K H 3> S+ 0 0 144 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.911 83.0 67.6 -54.2 -47.7 70.5 15.0 36.3 202 210 A L H <> S+ 0 0 2 -3,-2.2 4,-0.8 1,-0.2 -1,-0.2 0.808 112.2 31.7 -37.3 -53.4 73.0 17.9 36.2 203 211 A L H >X S+ 0 0 0 -4,-0.5 4,-1.9 -3,-0.5 3,-0.7 0.946 118.9 53.7 -71.0 -51.4 71.7 19.2 39.5 204 212 A H H 3X S+ 0 0 51 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.692 103.0 62.3 -55.4 -24.7 70.7 15.7 40.8 205 213 A Q H 3X S+ 0 0 67 -4,-2.6 4,-1.6 -5,-0.2 -1,-0.2 0.895 106.8 39.8 -68.3 -48.3 74.3 14.6 40.1 206 214 A V H S+ 0 0 3 -4,-2.3 5,-2.7 1,-0.3 4,-1.7 0.871 117.2 49.7 -47.7 -44.4 78.2 16.3 48.3 211 219 A Q H <5S+ 0 0 76 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.914 105.2 57.6 -58.5 -52.6 75.8 14.0 50.1 212 220 A K H <5S+ 0 0 149 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.917 112.4 37.6 -46.3 -60.4 77.9 11.0 49.5 213 221 A V H <5S- 0 0 57 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.767 125.9 -92.5 -68.6 -30.0 80.9 12.3 51.1 214 222 A H T <5S+ 0 0 140 -4,-1.7 18,-0.3 -5,-0.3 -3,-0.2 0.482 92.0 105.3 134.8 -3.6 79.1 14.1 54.0 215 223 A F S -f 189 0C 20 0, 0.0 3,-1.7 0, 0.0 -60,-0.3 -0.490 35.8-130.4 -60.3 114.9 71.3 27.7 31.6 254 262 A K G > S+ 0 0 58 -62,-2.6 3,-0.9 -65,-1.1 4,-0.3 0.688 103.5 72.8 -42.0 -24.4 75.0 28.6 30.9 255 263 A D G 3 S+ 0 0 73 -63,-0.3 -1,-0.3 1,-0.2 50,-0.2 0.243 105.6 34.9 -78.6 15.0 73.6 31.3 28.6 256 264 A Q G <> S+ 0 0 41 -3,-1.7 4,-1.1 48,-0.1 -1,-0.2 0.184 82.4 107.8-152.5 19.6 72.4 33.4 31.6 257 265 A Y H X> S+ 0 0 3 -3,-0.9 4,-3.4 2,-0.2 3,-0.6 0.988 73.2 55.2 -64.9 -65.2 75.0 32.9 34.4 258 266 A Y H 3> S+ 0 0 43 -4,-0.3 4,-3.0 1,-0.3 -1,-0.2 0.723 111.3 42.8 -41.4 -43.0 76.8 36.2 34.5 259 267 A C H 3> S+ 0 0 5 2,-0.2 4,-3.0 29,-0.2 -1,-0.3 0.827 117.1 50.0 -71.1 -39.6 73.7 38.3 35.0 260 268 A G H < S+ 0 0 67 -4,-3.0 3,-1.7 1,-0.2 -1,-0.2 0.900 107.2 47.4 -52.4 -63.7 72.6 39.9 40.6 264 272 A F H 3< S+ 0 0 75 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.788 109.0 59.5 -55.0 -31.3 72.5 37.5 43.6 265 273 A T H 3< S+ 0 0 1 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.677 90.3 134.0 -69.3 -26.9 75.8 39.0 44.7 266 274 A G << - 0 0 3 -3,-1.7 2,-0.2 -4,-0.6 -1,-0.2 -0.161 66.2-139.2 51.5-142.9 74.1 42.4 44.9 267 275 A S > - 0 0 10 59,-0.3 4,-2.3 -3,-0.1 5,-0.3 0.580 37.0-122.7 -64.5 159.8 74.3 44.5 47.1 268 276 A D H > S+ 0 0 135 1,-0.3 4,-1.4 -2,-0.2 -2,-0.1 0.787 114.5 40.8 -41.5 -39.8 70.6 45.2 46.8 269 277 A I H > S+ 0 0 71 57,-0.3 4,-3.1 2,-0.2 -1,-0.3 0.875 107.2 60.3 -79.1 -43.3 71.7 48.8 46.1 270 278 A F H > S+ 0 0 0 56,-0.4 4,-2.5 55,-0.3 5,-0.3 0.883 110.9 42.1 -53.0 -40.4 74.6 48.1 43.9 271 279 A N H X S+ 0 0 9 -4,-2.3 4,-4.3 2,-0.2 5,-0.3 0.986 111.7 53.7 -66.1 -58.9 72.4 46.4 41.5 272 280 A K H X S+ 0 0 148 -4,-1.4 4,-2.2 -5,-0.3 -2,-0.2 0.830 114.1 44.0 -43.5 -46.0 69.6 49.0 41.7 273 281 A N H X S+ 0 0 98 -4,-3.1 4,-2.3 54,-0.3 -1,-0.2 0.967 116.8 41.8 -69.3 -55.2 72.2 51.6 40.9 274 282 A M H X S+ 0 0 2 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.874 115.5 55.3 -59.7 -33.3 74.0 49.9 38.0 275 283 A R H X S+ 0 0 67 -4,-4.3 4,-0.8 -5,-0.3 10,-0.3 0.932 105.8 48.9 -64.7 -44.7 70.5 48.8 37.0 276 284 A A H >X S+ 0 0 52 -4,-2.2 4,-0.6 -5,-0.3 3,-0.6 0.890 108.6 56.8 -61.1 -38.3 69.3 52.4 36.9 277 285 A H H >X S+ 0 0 42 -4,-2.3 4,-2.7 1,-0.2 3,-1.6 0.898 96.2 59.5 -59.9 -46.9 72.4 53.3 34.9 278 286 A A H 3<>S+ 0 0 0 -4,-1.9 5,-4.4 1,-0.3 -1,-0.2 0.788 97.0 65.8 -55.6 -25.6 71.8 50.8 32.0 279 287 A L H <<5S+ 0 0 82 -4,-0.8 3,-0.5 -3,-0.6 -1,-0.3 0.844 108.5 36.7 -63.4 -36.3 68.5 52.7 31.4 280 288 A E H <<5S+ 0 0 137 -3,-1.6 -2,-0.2 -4,-0.6 -1,-0.2 0.931 111.7 57.9 -78.8 -50.5 70.4 55.7 30.4 281 289 A K T <5S- 0 0 84 -4,-2.7 -1,-0.2 1,-0.1 -2,-0.2 0.296 129.4 -99.0 -62.9 12.0 73.0 53.7 28.7 282 290 A G T 5S+ 0 0 30 -3,-0.5 11,-1.7 1,-0.2 -3,-0.3 0.843 84.2 107.6 70.6 44.5 70.1 52.4 26.6 283 291 A F E < -G 292 0D 32 -5,-4.4 2,-0.3 9,-0.2 -1,-0.2 -0.808 57.1-140.1-142.0-178.1 69.6 49.1 28.4 284 292 A T E -G 291 0D 34 7,-1.1 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