==== 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 1ZQD . 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) . 18095.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 69.7 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 . 30 9.2 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 . 3 0.9 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 . 16 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 12.5 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 . 7 2.1 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 2 1 1 0 4 1 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 . 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 . 1 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 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 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 39,-0.1 0, 0.0 38,-0.0 0.000 360.0 360.0 360.0 -20.0 67.1 58.0 56.5 2 10 A T > + 0 0 122 37,-0.1 3,-0.7 3,-0.0 4,-0.3 0.356 360.0 64.9-159.2 -41.2 67.0 59.3 59.9 3 11 A L T 3 S+ 0 0 56 1,-0.3 42,-0.5 2,-0.1 4,-0.1 0.681 116.5 39.3 -69.1 -12.5 65.0 62.4 60.4 4 12 A N T >> S+ 0 0 8 35,-0.1 4,-1.5 40,-0.1 3,-0.7 0.450 88.1 112.2-111.4 -2.7 62.1 60.3 59.4 5 13 A G H X> + 0 0 17 -3,-0.7 4,-2.1 1,-0.2 3,-1.1 0.820 69.9 47.7 -29.9 -82.3 63.2 57.2 61.3 6 14 A G H 3> S+ 0 0 39 -4,-0.3 4,-1.3 1,-0.3 -1,-0.2 0.798 111.1 55.4 -41.6 -38.5 60.7 56.7 64.2 7 15 A I H <> S+ 0 0 6 -3,-0.7 4,-2.0 2,-0.2 -1,-0.3 0.952 112.2 40.3 -65.0 -45.8 57.9 57.2 61.8 8 16 A T H X S+ 0 0 3 -4,-2.8 4,-1.5 1,-0.2 3,-1.4 0.983 111.3 53.8 -57.2 -69.4 52.6 46.8 58.6 16 24 A N H 3X S+ 0 0 91 -4,-2.4 4,-2.7 1,-0.3 -1,-0.2 0.783 106.4 54.4 -36.2 -46.9 54.5 43.6 59.4 17 25 A F H 3X>S+ 0 0 42 -4,-2.1 4,-1.4 -5,-0.3 5,-1.2 0.933 105.8 53.1 -58.9 -46.4 52.0 42.9 62.2 18 26 A E H <<5S+ 0 0 6 -4,-1.5 6,-0.3 -3,-1.4 4,-0.2 0.897 115.3 37.9 -55.8 -48.9 48.9 43.2 59.8 19 27 A K H <5S+ 0 0 83 -4,-1.5 -1,-0.2 5,-0.2 -2,-0.2 0.971 124.0 44.7 -68.0 -48.2 50.2 40.8 57.3 20 28 A N H <5S+ 0 0 19 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.988 125.2 18.7 -59.5 -79.9 51.7 38.5 60.0 21 29 A V T <5S+ 0 0 28 -4,-1.4 -3,-0.2 -5,-0.2 2,-0.2 0.779 132.4 37.1 -70.5 -25.0 49.3 38.0 62.9 22 30 A S S > + 0 0 26 -6,-0.3 4,-3.2 1,-0.2 3,-0.7 -0.102 14.1 163.1 -34.3 41.7 45.4 42.2 56.5 25 33 A I H 3> S+ 0 0 98 -2,-2.6 4,-0.9 1,-0.3 -1,-0.2 0.726 77.9 43.9 -31.4 -47.8 47.2 42.1 53.1 26 34 A H H 3> S+ 0 0 147 2,-0.3 4,-3.7 3,-0.2 -1,-0.3 0.872 113.1 46.4 -71.7 -48.9 45.9 45.6 52.3 27 35 A K H <> S+ 0 0 108 -3,-0.7 4,-3.9 1,-0.3 -2,-0.2 0.886 117.5 49.1 -62.4 -38.6 46.4 47.4 55.7 28 36 A Y H X S+ 0 0 30 -4,-3.2 4,-1.4 2,-0.2 -2,-0.3 0.852 112.2 43.5 -66.1 -38.1 49.7 45.8 55.4 29 37 A N H X S+ 0 0 84 -4,-0.9 4,-1.3 -5,-0.4 -2,-0.2 0.886 114.4 55.4 -75.3 -32.7 50.1 47.0 51.8 30 38 A A H X S+ 0 0 34 -4,-3.7 4,-1.2 1,-0.2 3,-0.4 0.961 106.3 48.3 -60.5 -56.5 48.8 50.3 53.2 31 39 A Y H X S+ 0 0 12 -4,-3.9 4,-2.0 1,-0.2 3,-0.3 0.895 108.7 52.8 -52.8 -46.6 51.4 50.7 55.9 32 40 A R H < S+ 0 0 132 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.810 105.0 51.1 -63.9 -35.6 54.3 50.0 53.7 33 41 A K H X S+ 0 0 68 -4,-1.3 4,-2.0 -3,-0.4 -1,-0.2 0.790 112.5 52.0 -71.8 -26.6 53.7 52.5 50.9 34 42 A A H X S+ 0 0 0 -4,-1.2 4,-4.1 -3,-0.3 5,-0.2 0.888 108.4 44.7 -70.8 -51.7 53.3 55.1 53.8 35 43 A A H < S+ 0 0 11 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.497 116.0 56.5 -71.1 -6.5 56.6 54.4 55.6 36 44 A S H > S+ 0 0 55 -5,-0.2 4,-0.9 2,-0.1 -2,-0.3 0.802 114.7 31.4 -88.6 -53.5 57.7 54.5 51.9 37 45 A V H >X S+ 0 0 36 -4,-2.0 3,-1.4 1,-0.2 4,-1.4 0.974 118.5 55.1 -72.4 -53.0 56.4 57.9 51.2 38 46 A I H 3< S+ 0 0 0 -4,-4.1 -1,-0.2 1,-0.3 -3,-0.2 0.661 106.1 55.2 -52.3 -20.0 57.0 59.1 54.6 39 47 A A H 34 S+ 0 0 42 -5,-0.2 -1,-0.3 1,-0.1 -2,-0.2 0.744 104.5 51.6 -81.8 -32.9 60.7 57.9 54.2 40 48 A K H << S+ 0 0 179 -3,-1.4 -2,-0.2 -4,-0.9 -1,-0.1 0.787 80.6 111.2 -76.2 -34.9 61.4 59.9 51.2 41 49 A Y < - 0 0 59 -4,-1.4 4,-0.1 1,-0.1 -37,-0.0 -0.200 62.0-146.2 -50.2 133.6 60.1 63.3 52.6 42 50 A P S S+ 0 0 89 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.368 71.6 56.1 -84.3 -6.3 63.1 65.5 53.0 43 51 A H S S- 0 0 103 -39,-0.0 2,-0.3 1,-0.0 -2,-0.0 -0.699 92.0 -82.1-124.2 177.2 61.9 67.4 56.2 44 52 A K - 0 0 110 -2,-0.2 2,-0.9 1,-0.1 -40,-0.1 -0.542 36.2-125.4 -82.0 139.0 60.7 66.5 59.6 45 53 A I + 0 0 7 -42,-0.5 3,-0.1 -2,-0.3 -1,-0.1 -0.707 32.2 172.2 -88.3 114.7 57.3 65.4 60.3 46 54 A K + 0 0 137 -2,-0.9 2,-0.3 1,-0.2 -1,-0.2 0.493 64.3 4.7 -98.2 -3.7 55.8 67.7 63.0 47 55 A S > - 0 0 37 1,-0.2 4,-1.6 -3,-0.1 -1,-0.2 -0.973 68.6-110.8-171.5 163.8 52.4 66.5 62.8 48 56 A G H >> S+ 0 0 0 -2,-0.3 4,-2.8 1,-0.2 3,-1.6 0.989 117.0 56.7 -59.8 -63.9 50.1 64.0 61.3 49 57 A A H 34 S+ 0 0 68 1,-0.3 4,-0.4 2,-0.2 -1,-0.2 0.685 105.9 52.4 -37.1 -34.6 48.3 66.7 59.3 50 58 A E H >4 S+ 0 0 36 2,-0.2 3,-0.6 1,-0.1 -1,-0.3 0.920 114.5 40.3 -69.4 -48.0 51.7 67.5 57.9 51 59 A A H X< S+ 0 0 0 -3,-1.6 3,-5.5 -4,-1.6 -2,-0.2 0.937 104.1 69.6 -58.9 -55.1 52.2 63.8 56.9 52 60 A K T 3< S+ 0 0 99 -4,-2.8 -1,-0.2 1,-0.4 -2,-0.2 0.629 80.3 75.3 -40.4 -26.9 48.7 63.5 55.8 53 61 A K T < S+ 0 0 162 -3,-0.6 -1,-0.4 -5,-0.4 -2,-0.2 0.802 85.3 99.5 -62.1 -22.5 49.5 65.7 53.0 54 62 A L S X S- 0 0 41 -3,-5.5 3,-0.5 1,-0.1 2,-0.4 0.029 85.8-101.6 -65.4 168.9 51.2 62.7 51.6 55 63 A P T 3 S+ 0 0 85 0, 0.0 -18,-0.1 0, 0.0 -17,-0.1 -0.725 109.9 15.6 -86.9 136.3 50.1 60.2 49.2 56 64 A G T 3 S+ 0 0 39 -2,-0.4 2,-0.5 1,-0.3 -22,-0.2 0.339 101.9 118.6 80.7 -6.3 49.0 57.0 50.8 57 65 A V < + 0 0 14 -3,-0.5 -1,-0.3 -6,-0.2 2,-0.2 -0.776 38.6 161.0 -97.3 132.0 48.7 58.9 54.0 58 66 A G > - 0 0 19 -2,-0.5 4,-2.3 -3,-0.1 5,-0.3 -0.679 57.3 -80.4-135.1-170.9 45.4 59.1 55.7 59 67 A T H > S+ 0 0 86 -2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.920 122.4 61.2 -54.0 -49.4 43.4 59.8 58.7 60 68 A K H 4 S+ 0 0 139 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.793 116.8 23.8 -38.9 -61.6 44.2 56.3 59.7 61 69 A I H > S+ 0 0 14 2,-0.2 4,-2.6 -3,-0.2 -1,-0.2 0.468 116.6 62.9 -84.3 -24.0 48.0 56.5 59.9 62 70 A A H X S+ 0 0 8 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.872 102.3 52.6 -72.8 -38.3 48.2 60.3 60.5 63 71 A E H X S+ 0 0 133 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.2 0.862 109.6 49.5 -62.6 -36.9 46.4 59.6 63.7 64 72 A K H > S+ 0 0 38 -5,-0.3 4,-2.3 -4,-0.2 5,-0.3 0.976 107.6 53.6 -64.7 -54.1 49.0 57.2 64.4 65 73 A I H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.862 106.7 51.9 -49.2 -48.7 51.8 59.6 63.6 66 74 A D H X S+ 0 0 70 -4,-2.6 4,-5.0 1,-0.2 -1,-0.2 0.967 110.5 46.6 -58.0 -52.1 50.6 62.3 66.0 67 75 A E H X S+ 0 0 77 -4,-1.6 4,-2.0 2,-0.2 6,-0.5 0.915 114.6 48.1 -52.1 -47.2 50.4 59.9 68.9 68 76 A F H < S+ 0 0 56 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.853 118.4 43.1 -57.0 -43.3 53.9 58.5 68.0 69 77 A L H < S+ 0 0 53 -4,-2.7 -2,-0.2 -5,-0.3 -1,-0.2 0.947 113.8 47.8 -68.9 -58.0 55.0 62.0 67.8 70 78 A A H < S+ 0 0 87 -4,-5.0 2,-0.3 -5,-0.2 -2,-0.2 0.969 124.5 23.4 -50.3 -73.9 53.2 63.4 70.9 71 79 A T S < S- 0 0 74 -4,-2.0 2,-2.2 2,-0.2 -1,-0.1 -0.756 91.4-107.8 -98.8 143.1 54.4 60.6 73.3 72 80 A G S S+ 0 0 76 -2,-0.3 2,-0.2 -3,-0.0 -4,-0.1 0.320 95.9 30.3 -48.9 16.9 57.4 58.4 72.7 73 81 A K - 0 0 99 -2,-2.2 2,-0.2 -6,-0.5 -2,-0.2 -0.582 66.3-124.9-146.0-149.3 55.2 55.5 71.9 74 82 A L > - 0 0 3 -2,-0.2 4,-1.9 1,-0.1 -10,-0.0 -0.787 13.9-146.7-173.0 126.5 52.0 54.0 70.5 75 83 A R H > S+ 0 0 155 2,-0.3 4,-3.5 -2,-0.2 5,-0.4 0.966 101.2 52.4 -68.1 -50.8 49.7 51.7 72.4 76 84 A K H > S+ 0 0 65 1,-0.3 4,-0.9 2,-0.2 5,-0.2 0.876 113.8 47.2 -52.0 -35.6 48.6 49.6 69.4 77 85 A L H > S+ 0 0 14 1,-0.2 4,-1.5 2,-0.1 -1,-0.3 0.935 114.1 46.9 -71.8 -39.0 52.2 49.3 68.9 78 86 A E H X S+ 0 0 80 -4,-1.9 4,-1.1 1,-0.2 -2,-0.2 0.831 108.0 53.6 -65.5 -42.2 52.6 48.4 72.7 79 87 A K H X S+ 0 0 118 -4,-3.5 4,-4.2 2,-0.2 -1,-0.2 0.744 109.5 48.0 -66.8 -30.7 49.7 45.8 73.0 80 88 A I H < S+ 0 0 23 -4,-0.9 7,-0.2 -5,-0.4 -1,-0.2 0.955 107.5 53.9 -75.5 -48.3 51.0 43.8 70.1 81 89 A R H < S+ 0 0 194 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.831 117.0 39.8 -53.3 -32.6 54.5 43.8 71.4 82 90 A Q H < S+ 0 0 144 -4,-1.1 -2,-0.3 -5,-0.1 -1,-0.2 0.957 91.0 114.1 -80.3 -52.7 52.8 42.4 74.6 83 91 A D X - 0 0 59 -4,-4.2 4,-3.6 1,-0.1 5,-0.2 0.104 52.6-157.9 -30.9 98.7 50.3 40.1 72.6 84 92 A D H > S+ 0 0 107 1,-0.2 4,-3.1 2,-0.2 -1,-0.1 0.872 88.9 43.0 -45.3 -56.0 51.1 36.5 73.4 85 93 A T H > S+ 0 0 49 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.958 115.3 50.1 -59.3 -51.8 49.5 34.9 70.4 86 94 A S H > S+ 0 0 1 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.904 110.5 48.9 -54.7 -45.3 50.9 37.5 68.2 87 95 A S H X S+ 0 0 58 -4,-3.6 4,-2.0 1,-0.2 3,-0.3 0.966 106.4 61.5 -55.7 -51.7 54.3 37.0 69.6 88 96 A S H X S+ 0 0 10 -4,-3.1 4,-2.5 1,-0.3 5,-0.3 0.804 104.0 45.5 -40.7 -51.0 53.8 33.4 69.1 89 97 A I H X S+ 0 0 3 -4,-2.1 4,-1.8 1,-0.2 -1,-0.3 0.895 109.4 53.2 -65.3 -42.8 53.4 33.8 65.4 90 98 A N H < S+ 0 0 62 -4,-2.0 4,-0.4 -3,-0.3 -1,-0.2 0.853 115.6 45.2 -59.1 -30.4 56.3 36.0 65.0 91 99 A F H >< S+ 0 0 67 -4,-2.0 3,-1.2 2,-0.2 -2,-0.2 0.924 109.6 48.2 -72.0 -61.4 58.3 33.3 66.8 92 100 A L H >< S+ 0 0 0 -4,-2.5 3,-2.1 1,-0.3 -2,-0.2 0.814 100.9 67.7 -53.0 -39.0 57.1 30.1 65.2 93 101 A T T 3<>S+ 0 0 38 -4,-1.8 5,-0.6 1,-0.3 4,-0.3 0.880 81.2 77.3 -51.8 -40.3 57.7 31.6 61.8 94 102 A R T < 5S+ 0 0 125 -3,-1.2 -1,-0.3 -4,-0.4 2,-0.3 0.595 76.9 102.0 -46.2 -16.9 61.5 31.5 62.7 95 103 A V T X 5S- 0 0 4 -3,-2.1 3,-2.3 -4,-0.1 2,-1.2 -0.515 91.7-106.4 -77.6 135.7 61.2 27.9 61.9 96 104 A S T 3 5S+ 0 0 32 35,-0.3 35,-0.4 1,-0.3 36,-0.1 -0.522 109.0 15.4 -69.4 98.6 62.5 26.9 58.6 97 105 A G T 3 5S+ 0 0 30 -2,-1.2 2,-0.5 1,-0.4 -1,-0.3 0.451 96.6 117.1 113.9 12.5 59.3 26.2 56.7 98 106 A I < < + 0 0 14 -3,-2.3 -1,-0.4 -5,-0.6 3,-0.0 -0.914 38.1 172.5-109.5 136.2 56.9 27.9 58.9 99 107 A G > - 0 0 25 -2,-0.5 4,-4.5 -3,-0.1 5,-0.2 -0.789 51.1 -83.8-133.2-179.5 55.0 30.7 57.6 100 108 A P H > S+ 0 0 37 0, 0.0 4,-1.9 0, 0.0 5,-0.3 0.875 127.7 49.5 -52.5 -38.9 52.2 33.1 58.5 101 109 A S H > S+ 0 0 89 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.973 120.0 34.3 -63.2 -53.9 49.7 30.4 57.3 102 110 A A H > S+ 0 0 16 2,-0.2 4,-4.4 3,-0.2 5,-0.3 0.894 113.9 63.5 -62.6 -43.4 51.2 27.6 59.2 103 111 A A H X S+ 0 0 0 -4,-4.5 4,-1.7 1,-0.2 -2,-0.2 0.921 111.1 32.9 -41.8 -68.7 52.1 29.9 62.0 104 112 A R H X S+ 0 0 59 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.863 115.1 58.9 -60.3 -47.5 48.7 30.9 63.0 105 113 A K H >X S+ 0 0 101 -4,-2.2 4,-1.6 -5,-0.3 3,-0.6 0.968 109.2 46.3 -50.2 -57.8 47.3 27.5 62.1 106 114 A F H 3X>S+ 0 0 0 -4,-4.4 5,-1.6 1,-0.3 4,-0.6 0.885 111.1 53.8 -46.9 -46.4 49.8 26.0 64.6 107 115 A V H ><5S+ 0 0 3 -4,-1.7 3,-1.1 -5,-0.3 -1,-0.3 0.872 102.5 52.4 -61.0 -44.9 48.9 28.5 67.2 108 116 A D H <<5S+ 0 0 137 -4,-2.5 -1,-0.2 -3,-0.6 -2,-0.2 0.868 105.6 59.9 -65.1 -27.9 45.2 28.0 67.2 109 117 A E H 3<5S- 0 0 99 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.631 123.7-102.6 -67.7 -22.2 46.0 24.4 67.7 110 118 A G T <<5S+ 0 0 42 -3,-1.1 2,-1.0 -4,-0.6 -3,-0.2 0.143 80.9 128.7 117.5 -16.0 47.9 25.1 71.0 111 119 A I < + 0 0 9 -5,-1.6 -1,-0.2 1,-0.2 -2,-0.1 -0.603 17.3 145.6 -73.5 100.4 51.5 24.8 69.7 112 120 A K + 0 0 77 -2,-1.0 2,-0.3 -3,-0.1 -1,-0.2 0.636 50.0 57.4-112.6 -19.3 53.1 28.0 71.0 113 121 A T S > S- 0 0 63 1,-0.1 4,-3.2 -22,-0.0 5,-0.2 -0.691 82.4-111.5-118.3 169.6 56.7 27.0 71.7 114 122 A L H > S+ 0 0 37 1,-0.3 4,-1.1 -2,-0.3 -1,-0.1 0.887 125.8 47.9 -56.6 -38.9 59.7 25.5 70.3 115 123 A E H > S+ 0 0 123 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.853 103.9 58.4 -71.5 -35.0 58.9 22.6 72.6 116 124 A D H > S+ 0 0 42 1,-0.3 4,-1.0 2,-0.2 -2,-0.2 0.973 102.9 56.8 -54.4 -53.7 55.3 22.5 71.5 117 125 A L H < S+ 0 0 0 -4,-3.2 3,-0.3 1,-0.2 -1,-0.3 0.791 105.5 50.3 -45.9 -40.6 56.7 22.0 68.1 118 126 A R H >< S+ 0 0 124 -4,-1.1 3,-1.6 1,-0.2 -1,-0.2 0.969 99.5 59.6 -68.5 -51.8 58.6 18.9 69.2 119 127 A K H 3< S+ 0 0 164 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.736 116.6 39.2 -50.4 -20.7 55.8 17.0 70.9 120 128 A N T >< + 0 0 40 -4,-1.0 3,-1.0 -3,-0.3 4,-0.4 -0.314 61.7 143.5-131.0 55.1 54.1 17.1 67.6 121 129 A E G X S+ 0 0 88 -3,-1.6 3,-0.5 1,-0.3 -1,-0.1 0.651 73.9 68.6 -62.6 -17.4 56.7 16.6 65.0 122 130 A D G 3 S+ 0 0 113 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.881 91.5 56.2 -65.3 -44.9 54.0 14.6 63.4 123 131 A K G < S+ 0 0 90 -3,-1.0 -1,-0.2 -6,-0.1 2,-0.2 0.572 101.5 76.2 -65.2 -13.6 52.0 17.8 62.7 124 132 A L S < S- 0 0 8 -3,-0.5 2,-0.2 -4,-0.4 -3,-0.0 -0.575 78.1-122.6 -99.4 162.5 55.0 19.2 60.9 125 133 A N > - 0 0 88 -2,-0.2 4,-3.7 -28,-0.1 5,-0.3 -0.506 33.4 -95.9-101.4 172.4 56.4 18.4 57.4 126 134 A H H > S+ 0 0 109 2,-0.2 4,-2.0 1,-0.2 5,-0.3 0.881 127.1 49.6 -51.5 -44.2 59.8 17.2 56.2 127 135 A H H >> S+ 0 0 54 1,-0.2 4,-2.5 2,-0.2 3,-0.6 0.974 118.1 39.2 -51.1 -66.6 60.9 20.8 55.5 128 136 A Q H 3> S+ 0 0 16 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.736 111.8 57.0 -52.4 -40.0 59.7 21.9 59.0 129 137 A R H 3X S+ 0 0 104 -4,-3.7 4,-1.5 2,-0.2 -1,-0.2 0.930 112.9 41.3 -61.8 -44.0 60.9 18.8 60.8 130 138 A I H < S+ 0 0 9 -4,-1.7 3,-0.9 -5,-0.2 -1,-0.3 0.848 106.7 50.4 -73.1 -35.7 63.2 21.8 63.6 133 141 A K H 3< S+ 0 0 134 -4,-1.5 3,-0.2 1,-0.2 4,-0.2 0.938 119.1 35.1 -67.4 -42.3 66.3 19.9 63.9 134 142 A Y T 3X S+ 0 0 9 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 -0.144 75.1 122.6-106.6 35.7 68.6 22.8 62.8 135 143 A F H <> S+ 0 0 22 -3,-0.9 4,-1.1 2,-0.2 3,-0.4 0.984 84.5 39.8 -58.2 -55.4 66.7 25.7 64.3 136 144 A G H >> S+ 0 0 42 -3,-0.2 3,-1.2 -4,-0.2 4,-0.6 0.959 118.3 47.8 -54.9 -60.3 69.8 26.7 66.3 137 145 A D H 34 S+ 0 0 39 1,-0.3 -1,-0.2 -4,-0.2 109,-0.2 0.613 109.5 54.5 -57.5 -22.7 72.2 25.9 63.4 138 146 A F H 3< S+ 0 0 38 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.674 103.5 53.5 -88.6 -20.9 70.1 27.8 61.0 139 147 A E H << S+ 0 0 90 -3,-1.2 -2,-0.2 -4,-1.1 -1,-0.2 0.624 91.7 100.0 -90.2 -7.8 70.0 31.0 62.8 140 148 A K S < S- 0 0 103 -4,-0.6 2,-0.1 -5,-0.1 -3,-0.0 -0.273 72.9-117.9 -76.2 159.4 73.8 31.1 63.1 141 149 A R - 0 0 135 -2,-0.1 40,-0.2 38,-0.0 -1,-0.1 -0.346 23.5-126.8 -85.7 173.1 76.1 33.1 61.0 142 150 A I E -A 180 0A 1 38,-1.7 38,-2.0 -2,-0.1 5,-0.1 -0.841 17.1-132.9-130.5 103.3 78.7 31.5 58.8 143 151 A P E >> -A 179 0A 44 0, 0.0 3,-2.8 0, 0.0 4,-1.5 -0.208 13.9-132.0 -53.2 133.7 82.3 32.6 59.2 144 152 A R H 3> S+ 0 0 63 34,-2.4 4,-2.3 1,-0.3 5,-0.3 0.852 109.0 71.0 -51.2 -37.6 84.0 33.3 55.8 145 153 A E H 34 S+ 0 0 121 33,-0.3 -1,-0.3 1,-0.3 4,-0.1 0.721 107.5 36.1 -46.4 -33.1 86.8 31.1 57.3 146 154 A E H <> S+ 0 0 24 -3,-2.8 4,-3.8 2,-0.2 5,-0.3 0.710 105.5 69.2 -88.5 -37.4 84.2 28.3 56.8 147 155 A M H X S+ 0 0 0 -4,-1.5 4,-3.0 1,-0.3 -2,-0.2 0.858 104.1 45.6 -47.6 -44.9 82.8 29.9 53.5 148 156 A L H X S+ 0 0 76 -4,-2.3 4,-2.0 2,-0.2 -1,-0.3 0.731 112.6 49.2 -70.1 -35.6 86.2 28.9 52.0 149 157 A Q H > S+ 0 0 62 -5,-0.3 4,-1.6 2,-0.2 -2,-0.2 0.894 117.7 41.2 -74.9 -35.4 86.1 25.4 53.5 150 158 A M H X S+ 0 0 1 -4,-3.8 4,-2.1 2,-0.2 -2,-0.2 0.917 114.6 51.4 -70.9 -47.3 82.7 25.0 52.2 151 159 A Q H X S+ 0 0 53 -4,-3.0 4,-2.7 -5,-0.3 5,-0.3 0.911 108.3 53.7 -52.7 -52.4 83.5 26.6 49.0 152 160 A D H X S+ 0 0 83 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.937 107.9 46.4 -47.4 -66.4 86.5 24.4 48.5 153 161 A I H X S+ 0 0 33 -4,-1.6 4,-1.7 1,-0.2 5,-0.2 0.917 113.8 49.0 -49.6 -53.5 84.9 21.1 48.9 154 162 A V H X S+ 0 0 1 -4,-2.1 4,-1.9 1,-0.3 -1,-0.2 0.882 110.5 47.7 -58.2 -43.3 82.0 22.0 46.7 155 163 A L H X S+ 0 0 54 -4,-2.7 4,-1.3 1,-0.2 -1,-0.3 0.836 109.7 64.3 -66.4 -24.1 84.2 23.2 43.9 156 164 A N H X S+ 0 0 76 -4,-2.1 4,-1.7 -5,-0.3 -2,-0.3 0.879 108.5 30.1 -65.5 -46.5 85.9 20.0 44.6 157 165 A E H X S+ 0 0 21 -4,-1.7 4,-2.7 2,-0.2 5,-0.3 0.936 109.2 69.0 -79.9 -39.4 83.4 17.5 43.7 158 166 A V H X S+ 0 0 12 -4,-1.9 4,-1.6 1,-0.3 7,-0.2 0.853 108.6 42.4 -37.6 -47.8 81.8 19.7 41.0 159 167 A K H < S+ 0 0 138 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.931 109.9 53.1 -68.8 -54.2 85.0 19.1 39.3 160 168 A K H < S+ 0 0 129 -4,-1.7 3,-0.2 1,-0.2 -2,-0.2 0.923 109.7 48.7 -50.0 -53.3 85.5 15.4 39.9 161 169 A V H < S- 0 0 54 -4,-2.7 2,-0.4 1,-0.3 -1,-0.2 0.954 137.0 -5.1 -49.4 -60.1 82.0 14.5 38.6 162 170 A D >< - 0 0 52 -4,-1.6 3,-0.9 -5,-0.3 -1,-0.3 -0.987 54.9-154.8-142.4 128.0 82.5 16.5 35.5 163 171 A S T 3 S+ 0 0 87 -2,-0.4 -3,-0.1 -3,-0.2 -1,-0.1 0.695 93.9 69.5 -71.1 -23.7 85.4 18.7 34.7 164 172 A E T 3 S+ 0 0 119 -5,-0.1 -1,-0.2 -6,-0.1 2,-0.2 0.122 78.1 105.7 -79.7 9.8 83.1 20.6 32.4 165 173 A Y < - 0 0 18 -3,-0.9 2,-0.4 -7,-0.2 24,-0.2 -0.508 52.8-156.0 -89.7 162.5 81.0 22.1 35.2 166 174 A I E +B 188 0B 55 22,-1.4 22,-2.1 -2,-0.2 2,-0.3 -0.976 14.2 173.8-144.2 127.5 81.1 25.7 36.5 167 175 A A E -B 187 0B 18 -2,-0.4 2,-0.4 20,-0.2 20,-0.2 -0.921 9.8-171.3-131.0 155.4 80.1 26.9 39.8 168 176 A T E -B 186 0B 29 18,-1.4 18,-3.4 -2,-0.3 2,-1.1 -0.950 20.9-140.5-151.5 124.5 80.3 30.1 41.5 169 177 A V E +B 185 0B 4 -2,-0.4 16,-0.2 16,-0.2 -2,-0.0 -0.833 38.6 177.3 -90.6 106.0 79.5 30.8 45.1 170 178 A C > + 0 0 2 14,-2.5 4,-0.7 -2,-1.1 14,-0.5 0.189 27.7 72.5 -86.5-153.5 77.8 34.0 44.8 171 179 A G H > S- 0 0 17 93,-0.6 4,-1.1 90,-0.3 3,-0.4 -0.234 105.6 -36.7 75.1-165.0 76.1 36.2 47.3 172 180 A S H >4>S+ 0 0 33 1,-0.2 5,-1.4 2,-0.2 3,-0.9 0.868 135.4 61.1 -52.3 -52.5 77.7 38.4 50.0 173 181 A F H >45S+ 0 0 13 1,-0.3 3,-1.9 -3,-0.3 -1,-0.2 0.811 102.9 51.0 -40.4 -51.3 80.4 35.8 50.5 174 182 A R H 3<5S+ 0 0 48 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.852 103.6 58.9 -51.3 -48.8 81.4 36.3 46.9 175 183 A R T <<5S- 0 0 65 -4,-1.1 -1,-0.3 -3,-0.9 -2,-0.2 0.059 126.7-100.5 -69.6 8.7 81.5 40.0 47.6 176 184 A G T < 5 + 0 0 35 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.251 62.7 169.2 82.5 -4.2 84.2 39.3 50.4 177 185 A A < - 0 0 31 -5,-1.4 -1,-0.2 1,-0.1 3,-0.0 -0.114 40.8-129.4 -44.1 125.3 81.7 39.6 53.3 178 186 A E S S+ 0 0 154 1,-0.1 -34,-2.4 -35,-0.1 2,-0.3 0.716 87.8 10.6 -48.3 -30.5 83.1 38.5 56.8 179 187 A S E -A 143 0A 45 -36,-0.2 2,-0.3 -35,-0.1 -1,-0.1 -0.997 65.0-161.2-155.7 151.3 80.1 36.2 57.4 180 188 A S E -A 142 0A 0 -38,-2.0 -38,-1.7 -2,-0.3 3,-0.1 -0.874 18.8-144.3-131.9 159.6 77.2 34.9 55.6 181 189 A G S S+ 0 0 31 -2,-0.3 65,-0.4 1,-0.3 2,-0.3 0.815 85.9 6.8 -92.0 -39.8 73.9 33.3 56.4 182 190 A D S S- 0 0 76 63,-0.1 2,-0.4 -40,-0.1 -1,-0.3 -0.990 76.2-114.9-142.5 146.7 73.6 30.7 53.6 183 191 A M E - c 0 247B 2 63,-1.7 65,-1.3 -2,-0.3 2,-0.6 -0.764 27.3-153.9 -87.9 138.9 76.0 29.5 51.0 184 192 A D E - c 0 248B 23 -14,-0.5 -14,-2.5 -2,-0.4 2,-0.6 -0.857 12.2-175.2-117.2 94.9 74.8 30.4 47.5 185 193 A V E -Bc 169 249B 0 63,-2.2 65,-1.5 -2,-0.6 2,-0.3 -0.757 5.1-165.3 -93.0 116.0 76.1 28.1 44.7 186 194 A L E -Bc 168 250B 7 -18,-3.4 -18,-1.4 -2,-0.6 2,-0.4 -0.685 14.7-169.8 -94.4 152.3 75.2 28.9 41.1 187 195 A L E +Bc 167 251B 1 63,-1.1 65,-1.1 -2,-0.3 2,-0.3 -0.978 14.5 158.0-153.9 142.1 75.8 26.3 38.5 188 196 A T E -Bc 166 252B 0 -22,-2.1 -22,-1.4 -2,-0.4 5,-0.1 -0.933 15.9-156.8-149.0 171.8 75.9 25.6 34.8 189 197 A H E > -Dc 192 253B 13 63,-0.9 3,-1.4 3,-0.8 65,-1.2 -0.985 28.4-125.1-150.7 154.4 77.1 23.5 32.0 190 198 A P T 3 S+ 0 0 59 0, 0.0 65,-0.1 0, 0.0 -1,-0.1 0.939 113.7 61.3 -62.5 -47.3 77.7 23.9 28.3 191 199 A S T 3 S+ 0 0 50 1,-0.2 2,-0.4 -27,-0.2 11,-0.0 0.549 105.0 58.2 -57.1 -8.4 75.6 21.1 27.6 192 200 A F B < +D 189 0B 14 -3,-1.4 62,-3.3 60,-0.2 -3,-0.8 -0.942 68.8 107.1-137.7 112.3 72.6 23.1 29.3 193 201 A T S S- 0 0 26 60,-0.4 5,-0.3 -2,-0.4 61,-0.1 -0.866 72.8 -23.6-161.5-177.2 71.5 26.5 28.1 194 202 A S S S+ 0 0 64 -2,-0.3 4,-0.1 1,-0.2 -2,-0.0 0.460 128.7 1.1 3.8 -89.4 68.6 28.3 26.3 195 203 A E S S+ 0 0 161 2,-0.1 -1,-0.2 3,-0.0 3,-0.1 0.886 92.9 114.0 -85.4 -46.9 66.8 25.7 24.2 196 204 A S S S- 0 0 43 1,-0.2 2,-2.4 3,-0.0 -3,-0.3 -0.015 79.9-119.9 -36.2 97.7 68.9 22.4 25.0 197 205 A T - 0 0 129 -5,-0.1 -1,-0.2 1,-0.0 -2,-0.1 -0.234 48.7 -90.7 -54.7 77.2 66.0 20.6 26.7 198 206 A K - 0 0 94 -2,-2.4 -5,-0.1 -5,-0.3 -3,-0.0 0.316 19.5-141.6 47.4-174.6 67.5 20.1 30.0 199 207 A Q >> - 0 0 83 25,-0.2 3,-1.2 -7,-0.1 4,-0.6 -0.426 16.4-174.2 172.5 87.6 69.5 17.5 31.5 200 208 A P H >> S+ 0 0 40 0, 0.0 4,-2.1 0, 0.0 3,-1.0 0.843 83.6 69.0 -63.6 -36.3 68.1 17.4 35.0 201 209 A K H 3> S+ 0 0 137 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.748 82.7 73.6 -55.6 -25.2 70.8 15.0 35.7 202 210 A L H <> S+ 0 0 3 -3,-1.2 4,-0.8 1,-0.2 -1,-0.3 0.972 107.6 32.7 -54.3 -51.6 73.1 17.8 35.3 203 211 A L H XX S+ 0 0 0 -3,-1.0 4,-1.6 -4,-0.6 3,-0.9 0.962 117.7 53.6 -64.6 -54.8 71.8 19.0 38.6 204 212 A H H 3X S+ 0 0 51 -4,-2.1 4,-2.3 1,-0.3 -2,-0.2 0.804 98.1 64.1 -45.7 -48.2 71.2 15.6 40.2 205 213 A Q H 3X S+ 0 0 70 -4,-2.7 4,-1.6 1,-0.2 -1,-0.3 0.820 105.4 44.1 -47.5 -49.3 74.7 14.3 39.6 206 214 A V H X>S+ 0 0 3 -4,-2.6 5,-2.5 1,-0.2 3,-1.4 0.838 114.4 41.5 -40.4 -57.2 78.1 16.0 47.5 211 219 A Q H ><5S+ 0 0 73 -4,-2.2 3,-2.5 1,-0.3 -1,-0.2 0.967 108.1 66.8 -57.7 -50.8 76.0 13.7 49.8 212 220 A K H 3<5S+ 0 0 142 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.640 108.0 35.1 -45.9 -18.1 78.3 11.0 48.6 213 221 A V H <<5S- 0 0 53 -3,-1.4 -1,-0.3 -4,-0.9 -2,-0.2 0.602 124.3-101.4-112.9 -8.2 81.1 12.5 50.3 214 222 A H T <<5S+ 0 0 139 -3,-2.5 -3,-0.2 -4,-1.0 -2,-0.2 0.413 91.1 115.0 102.9 8.4 79.1 13.8 53.2 215 223 A F S > -c 189 0B 19 0, 0.0 3,-5.4 0, 0.0 4,-0.6 -0.459 31.0-138.1 -57.6 109.5 71.7 27.5 30.9 254 262 A K T 34 S+ 0 0 51 -62,-3.3 3,-0.3 -65,-1.2 4,-0.2 0.741 105.7 68.5 -41.7 -29.1 75.4 28.4 30.3 255 263 A D T 34 S+ 0 0 72 1,-0.2 50,-0.3 -66,-0.2 -1,-0.3 0.669 105.9 40.7 -68.7 -10.4 73.9 30.8 27.9 256 264 A Q T X> S+ 0 0 45 -3,-5.4 4,-1.6 2,-0.1 3,-0.9 0.587 83.5 101.6-112.0 -12.2 72.6 32.7 31.0 257 265 A Y H >X S+ 0 0 4 -4,-0.6 4,-3.7 -3,-0.3 3,-0.7 0.876 70.3 55.4 -35.0 -89.2 75.4 32.6 33.8 258 266 A Y H 3> S+ 0 0 41 1,-0.3 4,-2.0 2,-0.3 -1,-0.2 0.565 115.9 39.1 -25.1 -35.5 77.3 36.0 34.0 259 267 A C H <> S+ 0 0 5 -3,-0.9 4,-4.6 2,-0.2 -1,-0.3 0.925 118.6 48.1 -79.4 -54.8 74.1 38.0 34.5 260 268 A G H < S+ 0 0 68 -4,-4.6 3,-2.2 1,-0.2 -1,-0.2 0.926 108.8 46.0 -56.7 -63.3 72.9 39.6 39.7 264 272 A F H 3< S+ 0 0 72 -4,-2.1 -93,-0.6 1,-0.3 -1,-0.2 0.615 106.2 66.8 -60.9 -16.3 72.9 37.2 42.8 265 273 A T T 3< S+ 0 0 1 -4,-1.0 -1,-0.3 -5,-0.3 -2,-0.2 0.579 88.2 129.1 -81.6 -17.3 76.3 38.8 43.5 266 274 A G < - 0 0 5 -3,-2.2 2,-0.2 -4,-0.2 -1,-0.2 0.059 68.5-142.7 43.0-146.1 74.6 42.1 44.2 267 275 A S > - 0 0 10 59,-0.3 4,-1.9 -3,-0.1 5,-0.2 0.662 41.9-121.2 -70.2 163.8 74.6 44.1 46.4 268 276 A D H > S+ 0 0 131 1,-0.2 4,-1.5 -2,-0.2 -2,-0.1 0.761 115.6 41.6 -39.1 -39.1 70.9 44.8 46.1 269 277 A I H > S+ 0 0 74 57,-0.4 4,-4.3 2,-0.2 5,-0.3 0.931 105.3 60.0 -74.3 -53.4 72.0 48.4 45.4 270 278 A F H > S+ 0 0 0 56,-0.7 4,-2.2 55,-0.4 -2,-0.2 0.774 112.2 44.5 -42.4 -39.7 75.0 47.8 43.1 271 279 A N H X S+ 0 0 7 -4,-1.9 4,-4.3 2,-0.2 5,-0.3 0.976 111.9 46.4 -68.0 -68.2 72.7 46.0 40.9 272 280 A K H X S+ 0 0 153 -4,-1.5 4,-2.9 1,-0.3 -2,-0.2 0.913 117.8 49.1 -45.2 -52.6 69.8 48.4 40.9 273 281 A N H X S+ 0 0 90 -4,-4.3 4,-1.5 2,-0.2 -1,-0.3 0.916 114.0 41.6 -58.3 -49.8 72.4 51.1 40.4 274 282 A M H X S+ 0 0 3 -4,-2.2 4,-1.8 -5,-0.3 3,-0.2 0.951 116.2 52.5 -61.5 -42.0 74.2 49.3 37.5 275 283 A R H X S+ 0 0 69 -4,-4.3 4,-1.0 1,-0.2 -2,-0.2 0.865 101.5 57.2 -57.9 -44.6 70.9 48.4 36.1 276 284 A A H >X S+ 0 0 53 -4,-2.9 4,-0.6 -5,-0.3 3,-0.6 0.899 108.8 49.7 -54.8 -41.4 69.7 52.0 36.2 277 285 A H H 3X S+ 0 0 39 -4,-1.5 4,-3.7 1,-0.2 3,-0.5 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360.0 360.0-137.4 360.0 77.0 50.0 45.7