==== 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 1ZQJ . 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) . 18283.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 224 68.5 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 . 23 7.0 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 . 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 . 22 6.7 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 . 122 37.3 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 1 0 4 1 1 0 1 3 0 1 0 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 . 3 0 0 3 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 . 1 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 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 0 224 0, 0.0 39,-0.1 0, 0.0 38,-0.1 0.000 360.0 360.0 360.0 -15.4 67.3 57.9 57.0 2 10 A T + 0 0 126 37,-0.1 4,-0.3 3,-0.0 37,-0.0 0.284 360.0 74.1-167.8 -22.9 67.0 59.1 60.6 3 11 A L S S+ 0 0 55 1,-0.2 42,-0.3 2,-0.1 4,-0.0 0.590 119.2 20.2 -79.7 -10.6 64.8 62.3 60.6 4 12 A N S > S+ 0 0 9 40,-0.1 4,-1.7 35,-0.1 3,-0.3 0.282 89.0 115.5-141.2 13.5 61.8 60.1 60.1 5 13 A G H >> S+ 0 0 15 1,-0.2 4,-2.7 2,-0.2 3,-1.2 0.932 75.3 53.8 -47.4 -63.4 63.0 56.7 61.2 6 14 A G H 3> S+ 0 0 33 -4,-0.3 4,-2.0 1,-0.3 5,-0.3 0.838 108.0 52.2 -44.4 -40.7 60.6 56.4 64.2 7 15 A I H 3> S+ 0 0 6 -3,-0.3 4,-1.1 2,-0.2 -1,-0.3 0.890 114.9 41.3 -68.9 -33.5 57.8 57.1 61.8 8 16 A T H X S+ 0 0 2 -4,-2.0 4,-1.6 1,-0.2 3,-1.4 0.996 109.5 55.1 -65.4 -68.1 52.6 46.6 58.8 16 24 A N H 3X S+ 0 0 90 -4,-2.9 4,-1.9 1,-0.3 5,-0.2 0.716 104.3 54.4 -31.3 -47.6 54.4 43.5 59.8 17 25 A F H 3<>S+ 0 0 42 -4,-1.2 5,-1.3 -5,-0.3 -1,-0.3 0.926 107.5 48.3 -60.1 -48.6 51.9 42.6 62.4 18 26 A E H <<5S+ 0 0 11 -3,-1.4 6,-0.5 -4,-1.1 -1,-0.2 0.830 110.7 55.9 -60.2 -34.4 48.8 42.8 60.1 19 27 A K H <5S+ 0 0 81 -4,-1.6 -2,-0.2 4,-0.1 -1,-0.2 0.997 126.3 11.7 -56.7 -73.6 50.7 40.7 57.7 20 28 A N T <5S+ 0 0 27 -4,-1.9 -3,-0.2 1,-0.1 -2,-0.1 0.994 129.6 43.1 -71.7 -85.1 51.4 37.8 60.0 21 29 A V T 5S+ 0 0 26 -5,-0.2 2,-0.3 -4,-0.1 -3,-0.2 0.702 126.8 25.3 -43.2 -24.6 49.4 38.0 63.2 22 30 A S S + 0 0 21 -6,-0.5 4,-2.8 1,-0.2 5,-0.2 -0.299 15.3 159.5 -61.8 73.3 45.4 42.1 57.0 25 33 A I H > S+ 0 0 106 -2,-2.4 4,-3.5 3,-0.2 -1,-0.2 0.944 77.9 44.6 -56.2 -50.2 47.2 42.0 53.6 26 34 A H H > S+ 0 0 146 2,-0.3 4,-2.5 -3,-0.2 -1,-0.2 0.963 115.6 41.2 -59.6 -64.6 45.8 45.4 52.9 27 35 A K H > S+ 0 0 115 1,-0.3 4,-2.1 2,-0.3 5,-0.2 0.932 119.7 48.5 -54.0 -46.1 46.4 47.2 56.2 28 36 A Y H X S+ 0 0 32 -4,-2.8 4,-1.1 1,-0.3 -1,-0.3 0.943 111.7 46.5 -57.3 -48.1 49.7 45.5 56.3 29 37 A N H X S+ 0 0 83 -4,-3.5 4,-1.1 -5,-0.2 -1,-0.3 0.744 111.6 61.4 -61.5 -24.6 50.2 46.6 52.6 30 38 A A H >X S+ 0 0 31 -4,-2.5 3,-1.6 2,-0.2 4,-1.4 0.999 98.7 45.9 -65.1 -72.6 49.0 49.9 54.1 31 39 A Y H 3X S+ 0 0 13 -4,-2.1 4,-2.6 1,-0.3 -1,-0.2 0.688 110.4 64.3 -41.8 -27.6 51.7 50.6 56.7 32 40 A R H 3< S+ 0 0 140 -4,-1.1 -1,-0.3 -5,-0.2 4,-0.3 0.799 103.3 36.9 -72.2 -40.5 54.2 49.7 53.9 33 41 A K H XX S+ 0 0 72 -3,-1.6 4,-2.4 -4,-1.1 3,-1.6 0.967 123.3 45.9 -76.3 -47.4 53.6 52.4 51.3 34 42 A A H 3X S+ 0 0 0 -4,-1.4 4,-2.4 1,-0.3 5,-0.5 0.945 111.5 50.0 -49.7 -60.7 53.1 55.0 54.0 35 43 A A H 3< S+ 0 0 9 -4,-2.6 -1,-0.3 -5,-0.3 -2,-0.2 0.590 114.8 49.7 -55.6 -13.3 56.2 53.8 56.0 36 44 A S H <4 S+ 0 0 54 -3,-1.6 4,-0.3 -4,-0.3 -2,-0.2 0.827 111.3 43.7 -91.6 -42.2 57.9 54.1 52.6 37 45 A V H >X S+ 0 0 30 -4,-2.4 4,-1.8 -3,-0.4 3,-1.5 0.918 114.3 48.1 -67.2 -53.6 56.8 57.7 51.6 38 46 A I T 3< S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.3 -3,-0.1 0.678 105.4 63.9 -62.3 -19.7 57.4 59.2 55.0 39 47 A A T 34 S+ 0 0 44 -5,-0.5 -1,-0.3 1,-0.1 -2,-0.2 0.758 107.1 41.9 -71.9 -32.7 60.7 57.4 54.7 40 48 A K T <4 S+ 0 0 174 -3,-1.5 -2,-0.2 -4,-0.3 -1,-0.1 0.932 83.7 112.6 -82.2 -50.4 61.4 59.6 51.8 41 49 A Y < - 0 0 61 -4,-1.8 -38,-0.1 1,-0.1 4,-0.1 0.137 61.3-139.6 -31.9 130.7 60.2 63.1 53.0 42 50 A P S S+ 0 0 89 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.534 75.9 59.7 -75.2 -10.5 63.1 65.6 53.5 43 51 A H S S- 0 0 104 -39,-0.0 2,-0.5 -40,-0.0 -2,-0.0 -0.869 91.7 -95.2-128.0 158.0 61.9 67.1 56.6 44 52 A K - 0 0 104 -2,-0.3 2,-0.5 1,-0.1 -40,-0.1 -0.513 40.1-132.5 -67.4 114.7 61.0 66.2 60.1 45 53 A I - 0 0 6 -2,-0.5 -1,-0.1 -42,-0.3 3,-0.1 -0.562 25.3-176.0 -70.9 120.5 57.2 65.6 60.2 46 54 A K + 0 0 152 -2,-0.5 2,-0.3 1,-0.1 -1,-0.2 0.365 60.3 21.6-100.5 7.4 56.1 67.5 63.2 47 55 A S S > S- 0 0 36 1,-0.2 4,-1.9 22,-0.0 -1,-0.1 -0.988 70.1-116.7-166.4 162.6 52.5 66.5 63.1 48 56 A G H > S+ 0 0 0 -2,-0.3 4,-3.2 2,-0.2 3,-0.4 0.990 115.9 52.2 -62.4 -61.7 50.0 64.0 61.9 49 57 A A H > S+ 0 0 70 1,-0.3 4,-0.7 2,-0.3 -1,-0.2 0.803 108.0 51.3 -39.5 -47.0 48.3 66.5 59.8 50 58 A E H >4 S+ 0 0 49 1,-0.2 3,-1.1 2,-0.2 -1,-0.3 0.957 115.1 44.4 -55.5 -53.8 51.6 67.5 58.1 51 59 A A H >< S+ 0 0 1 -4,-1.9 3,-3.0 -3,-0.4 -2,-0.3 0.882 102.4 64.7 -54.2 -53.0 52.2 63.9 57.4 52 60 A K H 3< S+ 0 0 98 -4,-3.2 -1,-0.3 1,-0.3 -2,-0.2 0.654 86.3 74.8 -49.2 -22.2 48.7 63.3 56.3 53 61 A K T << S+ 0 0 174 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.831 84.2 91.6 -62.2 -30.9 49.4 65.6 53.4 54 62 A L S X S- 0 0 43 -3,-3.0 3,-0.8 -4,-0.2 2,-0.2 0.068 90.6 -88.7 -60.2 166.7 51.4 62.8 51.9 55 63 A P T 3 S+ 0 0 93 0, 0.0 -18,-0.2 0, 0.0 -1,-0.2 -0.573 109.3 15.5 -81.6 147.0 50.4 60.1 49.5 56 64 A G T 3 S+ 0 0 38 -2,-0.2 2,-0.9 1,-0.1 -22,-0.3 0.402 96.1 117.6 72.9 -0.5 49.0 56.9 51.1 57 65 A V < + 0 0 7 -3,-0.8 -1,-0.1 -5,-0.2 -3,-0.0 -0.631 37.8 167.8-105.6 83.6 48.5 58.6 54.4 58 66 A G > - 0 0 36 -2,-0.9 4,-1.7 1,-0.1 3,-0.4 -0.063 60.4 -70.8 -77.1-177.5 44.8 58.7 55.3 59 67 A T H > S+ 0 0 78 1,-0.2 4,-2.1 2,-0.2 -7,-0.1 0.771 127.0 63.6 -39.5 -39.4 43.3 59.6 58.7 60 68 A K H > S+ 0 0 130 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.887 101.0 36.9 -55.8 -65.1 44.7 56.4 59.9 61 69 A I H > S+ 0 0 11 -3,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.880 115.1 59.0 -65.4 -35.5 48.4 56.4 59.7 62 70 A A H X S+ 0 0 8 -4,-1.7 4,-2.1 1,-0.2 3,-0.5 0.956 98.3 58.9 -55.8 -54.0 48.4 60.0 60.8 63 71 A E H X S+ 0 0 131 -4,-2.1 4,-1.7 1,-0.3 -1,-0.2 0.835 109.2 41.7 -40.3 -53.7 46.5 59.3 64.0 64 72 A K H X S+ 0 0 36 -4,-1.2 4,-2.9 1,-0.2 -1,-0.3 0.816 108.4 65.0 -66.3 -33.2 49.2 57.0 65.3 65 73 A I H X S+ 0 0 0 -4,-1.6 4,-2.3 -3,-0.5 -2,-0.2 0.949 102.3 46.1 -56.9 -50.9 51.7 59.5 64.0 66 74 A D H X S+ 0 0 74 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.950 113.0 49.7 -59.8 -46.9 50.6 62.1 66.4 67 75 A E H X S+ 0 0 78 -4,-1.7 4,-1.0 1,-0.2 6,-0.3 0.886 109.5 51.5 -58.7 -39.0 50.6 59.6 69.3 68 76 A F H < S+ 0 0 58 -4,-2.9 -1,-0.2 1,-0.1 -2,-0.2 0.946 113.8 47.0 -59.3 -46.0 54.1 58.5 68.5 69 77 A L H < S+ 0 0 57 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.1 0.969 115.1 38.9 -56.6 -70.4 55.1 62.0 68.4 70 78 A A H < S+ 0 0 89 -4,-2.5 2,-0.3 -5,-0.1 -3,-0.1 0.946 123.9 36.2 -42.3 -76.8 53.6 63.4 71.7 71 79 A T S < S- 0 0 61 -4,-1.0 -1,-0.0 2,-0.2 0, 0.0 -0.610 87.3-122.7 -82.0 132.7 54.3 60.4 73.8 72 80 A G S S+ 0 0 81 -2,-0.3 2,-0.2 2,-0.0 -4,-0.1 0.500 91.1 45.1 -59.9 2.5 57.5 58.4 73.2 73 81 A K - 0 0 113 -6,-0.3 2,-0.3 4,-0.0 -2,-0.2 -0.746 68.0-130.5-136.9-176.0 55.2 55.3 72.6 74 82 A L > - 0 0 7 -2,-0.2 4,-2.8 1,-0.1 5,-0.1 -0.988 12.7-141.9-138.9 143.2 52.1 53.8 71.0 75 83 A R H > S+ 0 0 174 -2,-0.3 4,-3.9 2,-0.2 5,-0.3 0.993 103.1 45.5 -67.4 -60.9 49.2 51.6 72.5 76 84 A K H > S+ 0 0 66 1,-0.3 4,-2.5 2,-0.2 5,-0.3 0.919 118.4 45.7 -47.6 -50.6 48.7 49.2 69.6 77 85 A L H > S+ 0 0 17 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.951 114.2 47.3 -62.4 -47.0 52.4 48.9 69.5 78 86 A E H X S+ 0 0 85 -4,-2.8 4,-0.7 1,-0.2 -2,-0.2 0.917 113.9 49.0 -59.9 -41.6 52.6 48.5 73.3 79 87 A K H X S+ 0 0 125 -4,-3.9 4,-2.2 2,-0.2 -2,-0.2 0.897 112.6 44.2 -62.6 -49.6 49.7 45.9 73.3 80 88 A I H >< S+ 0 0 27 -4,-2.5 3,-0.8 2,-0.3 -2,-0.2 0.989 108.2 58.0 -60.8 -56.3 51.0 43.6 70.5 81 89 A R H 3< S+ 0 0 189 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.760 114.3 41.6 -41.6 -29.5 54.5 43.7 72.0 82 90 A Q H 3< S+ 0 0 146 -4,-0.7 2,-0.9 -5,-0.2 -1,-0.3 0.804 90.6 109.3 -88.3 -35.5 52.7 42.4 75.0 83 91 A D S+ 0 0 106 -2,-0.9 4,-4.1 2,-0.3 5,-0.2 0.844 86.1 52.5 -41.4 -53.4 51.6 36.3 73.7 85 93 A T H > S+ 0 0 57 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.961 116.8 38.4 -50.7 -58.1 49.4 34.9 70.8 86 94 A S H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.816 114.4 56.1 -65.3 -30.8 50.9 37.2 68.4 87 95 A S H X S+ 0 0 52 -4,-3.2 4,-2.1 2,-0.2 -2,-0.2 0.965 105.2 52.9 -64.4 -46.2 54.2 36.8 70.1 88 96 A S H X S+ 0 0 11 -4,-4.1 4,-2.4 1,-0.3 5,-0.3 0.910 105.1 54.7 -49.9 -53.5 54.0 33.1 69.6 89 97 A I H X S+ 0 0 6 -4,-2.4 4,-1.6 1,-0.2 -1,-0.3 0.907 107.3 48.6 -52.3 -49.3 53.4 33.7 66.0 90 98 A N H < S+ 0 0 67 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.885 114.3 49.2 -56.7 -38.0 56.5 35.8 65.5 91 99 A F H >< S+ 0 0 62 -4,-2.1 3,-1.9 -3,-0.3 -2,-0.2 0.908 108.3 47.8 -60.1 -60.7 58.5 33.1 67.3 92 100 A L H >< S+ 0 0 0 -4,-2.4 3,-2.6 1,-0.3 6,-0.3 0.827 100.9 68.1 -56.7 -37.9 57.3 29.9 65.5 93 101 A T T 3< S+ 0 0 46 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.703 81.7 73.9 -61.6 -15.1 57.9 31.6 62.2 94 102 A R T < S+ 0 0 118 -3,-1.9 2,-0.8 -4,-0.1 -1,-0.3 0.645 77.3 103.8 -71.9 -10.6 61.6 31.5 63.1 95 103 A V S X S- 0 0 3 -3,-2.6 2,-4.3 -4,-0.1 3,-4.0 -0.697 83.1-126.2 -80.7 102.3 61.1 27.8 62.2 96 104 A S T 3 S+ 0 0 40 -2,-0.8 35,-0.3 35,-0.3 36,-0.1 -0.041 103.8 31.9 -42.6 50.6 62.6 27.0 58.8 97 105 A G T 3 S+ 0 0 29 -2,-4.3 2,-0.5 1,-0.4 31,-0.3 0.232 99.0 93.2 177.7 -13.2 59.4 25.5 57.4 98 106 A I < + 0 0 11 -3,-4.0 -1,-0.4 -6,-0.3 26,-0.0 -0.851 47.0 171.2-102.0 128.6 56.8 27.4 59.2 99 107 A G > - 0 0 30 -2,-0.5 4,-2.0 -3,-0.1 5,-0.3 -0.530 54.2 -69.3-121.0-169.9 55.4 30.5 57.6 100 108 A P H > S+ 0 0 40 0, 0.0 4,-2.1 0, 0.0 5,-0.3 0.907 128.6 49.9 -52.4 -52.8 52.5 32.7 58.6 101 109 A S H > S+ 0 0 85 2,-0.2 4,-1.7 1,-0.2 5,-0.0 0.909 114.6 46.0 -55.2 -44.5 49.6 30.2 57.9 102 110 A A H >> S+ 0 0 10 2,-0.2 4,-2.4 1,-0.2 3,-0.7 0.989 111.5 47.7 -57.7 -67.7 51.4 27.4 59.9 103 111 A A H 3X S+ 0 0 0 -4,-2.0 4,-1.5 1,-0.3 -1,-0.2 0.804 113.3 49.6 -45.6 -40.8 52.4 29.4 63.0 104 112 A R H 3X S+ 0 0 57 -4,-2.1 4,-1.8 -5,-0.3 -1,-0.3 0.911 112.9 50.2 -67.7 -38.7 48.9 30.8 63.1 105 113 A K H S+ 0 0 0 -4,-2.4 5,-3.8 1,-0.3 4,-1.7 0.864 111.4 61.6 -55.1 -33.9 49.8 25.5 65.5 107 115 A V H ><5S+ 0 0 5 -4,-1.5 3,-0.6 -5,-0.4 -1,-0.3 0.946 106.3 40.4 -59.7 -47.2 49.0 28.4 67.6 108 116 A D H 3<5S+ 0 0 139 -4,-1.8 -1,-0.3 -3,-0.4 -2,-0.2 0.857 113.0 57.6 -69.4 -25.4 45.4 27.7 67.4 109 117 A E H 3<5S- 0 0 94 -4,-2.4 -2,-0.3 2,-0.2 -1,-0.3 0.681 122.8-111.0 -71.0 -20.0 46.5 24.1 67.9 110 118 A G T <<5S+ 0 0 35 -4,-1.7 2,-0.9 -3,-0.6 3,-0.3 0.487 80.2 127.3 102.2 3.2 48.1 25.2 71.0 111 119 A I < + 0 0 7 -5,-3.8 -1,-0.3 1,-0.2 -2,-0.2 -0.851 15.9 136.7 -97.5 112.1 51.6 24.7 69.9 112 120 A K + 0 0 66 -2,-0.9 2,-0.2 -3,-0.1 -1,-0.2 0.524 51.4 72.1-125.8 -23.1 53.4 28.0 70.5 113 121 A T S > S- 0 0 64 -3,-0.3 4,-2.7 1,-0.1 5,-0.1 -0.536 80.4-122.0 -99.0 164.0 56.6 26.9 71.9 114 122 A L H > S+ 0 0 43 2,-0.2 4,-1.9 -2,-0.2 -1,-0.1 0.959 120.1 46.1 -61.4 -53.4 59.6 25.3 70.4 115 123 A E H > S+ 0 0 126 2,-0.3 4,-2.5 1,-0.2 5,-0.3 0.904 108.2 55.9 -54.3 -49.7 59.1 22.5 73.0 116 124 A D H > S+ 0 0 55 1,-0.3 4,-0.9 2,-0.2 -1,-0.2 0.927 105.5 52.7 -51.0 -48.9 55.5 22.4 72.1 117 125 A L H >< S+ 0 0 2 -4,-2.7 3,-0.9 1,-0.2 -1,-0.3 0.910 107.3 52.5 -55.7 -43.5 56.6 21.8 68.5 118 126 A R H >< S+ 0 0 132 -4,-1.9 3,-2.2 1,-0.3 -2,-0.2 0.943 102.2 58.3 -57.6 -47.4 58.8 18.9 69.7 119 127 A K H 3< S+ 0 0 153 -4,-2.5 -1,-0.3 1,-0.3 3,-0.2 0.753 115.4 37.9 -54.4 -23.4 56.0 17.2 71.4 120 128 A N T X< + 0 0 46 -4,-0.9 3,-2.7 -3,-0.9 4,-0.4 0.073 65.5 145.0-124.9 37.4 54.2 17.1 68.2 121 129 A E G X S+ 0 0 101 -3,-2.2 3,-1.1 1,-0.3 -1,-0.2 0.696 71.1 69.0 -38.1 -33.0 56.8 16.4 65.7 122 130 A D G 3 S+ 0 0 108 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.888 91.3 57.9 -55.2 -45.3 54.2 14.5 63.9 123 131 A K G < S+ 0 0 84 -3,-2.7 -1,-0.2 -6,-0.2 2,-0.2 0.671 94.7 81.9 -59.6 -23.4 52.3 17.7 63.0 124 132 A L S < S- 0 0 2 -3,-1.1 2,-0.1 -4,-0.4 -26,-0.0 -0.582 76.3-134.2 -84.6 142.8 55.4 19.1 61.2 125 133 A N > - 0 0 86 -2,-0.2 4,-1.5 -28,-0.1 5,-0.1 -0.399 42.1 -82.1 -90.2 175.7 56.2 18.1 57.6 126 134 A H H > S+ 0 0 112 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.859 130.9 45.0 -41.7 -49.3 59.8 17.2 56.4 127 135 A H H >> S+ 0 0 43 1,-0.2 4,-2.8 2,-0.2 3,-0.7 0.990 112.7 48.0 -56.9 -72.4 60.9 20.8 56.1 128 136 A Q H 3> S+ 0 0 16 -31,-0.3 4,-1.1 1,-0.3 -1,-0.2 0.633 112.2 56.1 -41.2 -22.7 59.4 21.9 59.3 129 137 A R H 3X S+ 0 0 93 -4,-1.5 4,-2.5 2,-0.2 -1,-0.3 0.959 110.7 38.0 -77.0 -56.1 61.2 18.8 60.7 130 138 A I H < S+ 0 0 14 -4,-1.1 3,-0.7 -5,-0.4 -1,-0.3 0.875 112.6 55.8 -68.0 -33.1 63.0 21.9 63.8 133 141 A K H 3< S+ 0 0 126 -4,-2.5 -2,-0.3 1,-0.2 -1,-0.2 0.736 116.9 29.8 -72.8 -21.9 66.1 19.8 63.8 134 142 A Y T 3X S+ 0 0 22 -4,-2.0 4,-0.8 -3,-0.4 -1,-0.2 -0.071 75.5 128.4-130.5 36.5 68.7 22.6 63.1 135 143 A F H X> S+ 0 0 24 -3,-0.7 4,-1.7 2,-0.2 3,-0.6 0.914 78.2 46.2 -56.0 -50.1 67.0 25.6 64.7 136 144 A G H 3> S+ 0 0 50 1,-0.2 4,-1.1 -4,-0.2 -1,-0.2 0.954 118.8 42.0 -60.2 -49.2 70.0 26.4 66.8 137 145 A D H 34 S+ 0 0 34 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.470 107.9 62.0 -76.1 -6.7 72.3 26.0 63.8 138 146 A F H << S+ 0 0 37 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.914 103.6 47.4 -82.7 -43.5 69.9 27.7 61.5 139 147 A E H < S+ 0 0 96 -4,-1.7 -2,-0.2 -5,-0.1 -3,-0.1 0.776 96.4 87.8 -64.9 -35.6 70.1 31.0 63.3 140 148 A K S < S- 0 0 104 -4,-1.1 2,-0.2 104,-0.1 -3,-0.0 -0.102 77.8-109.1 -66.1 169.6 73.9 31.2 63.6 141 149 A R - 0 0 120 104,-0.0 40,-0.2 41,-0.0 -1,-0.1 -0.663 17.7-122.1 -99.8 150.6 76.3 32.7 61.0 142 150 A I - 0 0 0 38,-4.9 38,-0.5 -2,-0.2 5,-0.2 -0.667 25.8-137.2-100.5 86.1 78.8 31.1 58.6 143 151 A P >> - 0 0 43 0, 0.0 3,-5.9 0, 0.0 4,-1.4 -0.108 13.9-131.5 -43.7 118.3 82.4 32.5 59.2 144 152 A R H 3> S+ 0 0 68 34,-0.6 4,-3.1 1,-0.3 35,-0.1 0.643 112.2 70.3 -36.9 -32.1 83.9 33.1 55.8 145 153 A E H 3> S+ 0 0 113 33,-0.3 4,-0.6 2,-0.2 -1,-0.3 0.517 109.6 32.8 -59.0 -27.2 86.8 31.1 57.6 146 154 A E H <> S+ 0 0 26 -3,-5.9 4,-3.7 2,-0.2 -2,-0.3 0.515 113.4 58.8-100.7 -35.7 84.3 28.2 57.2 147 155 A M H X S+ 0 0 0 -4,-1.4 4,-4.1 -5,-0.2 5,-0.3 0.886 103.2 59.6 -62.1 -40.5 82.9 29.5 54.0 148 156 A L H X S+ 0 0 81 -4,-3.1 4,-1.7 -5,-0.3 -2,-0.2 0.960 112.0 31.3 -51.3 -69.7 86.4 29.1 53.1 149 157 A Q H X S+ 0 0 63 -4,-0.6 4,-2.2 1,-0.2 -2,-0.2 0.948 119.5 56.9 -54.9 -53.8 86.6 25.3 53.8 150 158 A M H X S+ 0 0 2 -4,-3.7 4,-1.7 1,-0.2 5,-0.2 0.881 106.8 46.8 -42.5 -59.1 83.0 24.9 52.8 151 159 A Q H X S+ 0 0 61 -4,-4.1 4,-2.5 1,-0.2 5,-0.3 0.942 110.8 53.3 -48.2 -58.1 83.5 26.4 49.2 152 160 A D H X S+ 0 0 82 -4,-1.7 4,-2.8 -5,-0.3 -1,-0.2 0.875 106.1 51.2 -41.7 -61.2 86.6 24.4 48.6 153 161 A I H X S+ 0 0 36 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.942 112.5 45.7 -45.8 -62.0 85.0 21.0 49.3 154 162 A V H X S+ 0 0 5 -4,-1.7 4,-1.9 1,-0.3 -1,-0.2 0.809 112.5 48.6 -54.5 -37.6 82.1 21.7 47.0 155 163 A L H X S+ 0 0 59 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.3 0.896 109.0 61.5 -70.9 -31.4 84.3 22.9 44.2 156 164 A N H X S+ 0 0 79 -4,-2.8 4,-1.1 -5,-0.3 -2,-0.3 0.903 108.9 34.9 -54.2 -52.1 86.2 19.8 45.0 157 165 A E H X S+ 0 0 20 -4,-1.7 4,-2.0 2,-0.2 5,-0.3 0.906 113.6 58.9 -71.4 -45.5 83.4 17.3 44.2 158 166 A V H X S+ 0 0 7 -4,-1.9 4,-1.5 1,-0.3 7,-0.3 0.869 107.7 45.5 -52.5 -47.1 81.9 19.3 41.3 159 167 A K H < S+ 0 0 139 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.923 110.4 59.5 -63.4 -39.9 85.2 19.2 39.4 160 168 A K H < S+ 0 0 133 -4,-1.1 -2,-0.2 -5,-0.3 -1,-0.2 0.936 106.4 40.9 -49.2 -64.0 85.3 15.5 40.3 161 169 A V H < S+ 0 0 59 -4,-2.0 2,-0.3 1,-0.3 -1,-0.2 0.853 136.6 0.3 -53.7 -43.8 82.0 14.3 38.6 162 170 A D < - 0 0 42 -4,-1.5 3,-0.4 -5,-0.3 -1,-0.3 -0.969 53.3-153.2-155.5 141.2 82.6 16.4 35.7 163 171 A S S S+ 0 0 84 -2,-0.3 -4,-0.1 1,-0.2 -3,-0.1 0.434 93.7 69.9 -89.7 -11.3 85.3 18.7 34.7 164 172 A E S S+ 0 0 119 -6,-0.1 2,-0.4 -5,-0.1 -1,-0.2 0.380 77.6 118.4 -90.6 8.1 83.0 20.7 32.5 165 173 A Y - 0 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3<5S- 0 0 67 -4,-0.5 -1,-0.3 147,-0.1 -2,-0.2 -0.143 127.1 -97.2 -97.4 19.1 81.6 40.0 48.0 176 184 A G T < 5 + 0 0 35 -3,-1.6 -3,-0.2 1,-0.2 -2,-0.1 0.150 56.0 177.8 82.7 -16.9 84.1 39.5 51.0 177 185 A A < - 0 0 24 -5,-2.9 -33,-0.2 1,-0.2 -1,-0.2 0.194 33.3-140.6 -24.0 121.6 81.5 39.2 54.0 178 186 A E S S+ 0 0 151 1,-0.2 -34,-0.6 -35,-0.1 2,-0.3 0.630 91.7 12.9 -64.3 -11.6 83.2 38.6 57.3 179 187 A S - 0 0 44 -36,-0.2 2,-0.3 -35,-0.1 -1,-0.2 -0.987 66.4-160.4-161.6 153.1 80.2 36.3 57.7 180 188 A S - 0 0 1 -38,-0.5 -38,-4.9 -2,-0.3 3,-0.1 -0.978 18.5-142.0-138.3 148.5 77.4 34.7 55.7 181 189 A G S S- 0 0 30 -2,-0.3 65,-0.3 1,-0.3 2,-0.3 0.487 83.4 -9.5 -87.6 -8.8 74.1 33.2 56.8 182 190 A D S S- 0 0 81 -40,-0.1 2,-0.3 63,-0.1 -1,-0.3 -0.907 74.8 -99.1-179.9 154.7 74.1 30.4 54.3 183 191 A M E - b 0 247A 3 63,-1.1 65,-0.8 -2,-0.3 2,-0.4 -0.678 29.8-163.9 -90.4 147.0 75.9 29.2 51.3 184 192 A D E - b 0 248A 33 -14,-0.4 -14,-1.1 -2,-0.3 2,-0.6 -0.912 0.1-164.7-135.6 107.1 74.6 29.8 47.7 185 193 A V E -Ab 169 249A 2 63,-2.1 65,-1.7 -2,-0.4 2,-0.8 -0.811 4.7-162.5 -98.2 114.5 75.9 27.9 44.6 186 194 A L E -Ab 168 250A 4 -18,-2.4 -18,-0.6 -2,-0.6 2,-0.4 -0.817 24.4-171.5 -94.3 103.8 75.2 29.3 41.1 187 195 A L E +Ab 167 251A 1 63,-2.3 65,-2.5 -2,-0.8 2,-0.3 -0.868 15.6 161.8-112.7 138.6 75.8 26.3 38.7 188 196 A T E -Ab 166 252A 0 -22,-3.1 -22,-2.2 -2,-0.4 5,-0.1 -0.839 15.2-164.4-138.7 170.5 75.9 25.8 34.9 189 197 A H E > - b 0 253A 11 63,-0.7 3,-2.5 3,-0.4 65,-0.8 -0.928 31.3-121.4-158.5 130.5 77.2 23.4 32.3 190 198 A P T 3 S+ 0 0 59 0, 0.0 65,-0.1 0, 0.0 -25,-0.1 0.830 113.1 61.0 -43.8 -41.5 77.7 23.9 28.5 191 199 A S T 3 S+ 0 0 55 1,-0.1 2,-0.4 63,-0.1 11,-0.1 0.309 100.0 70.4 -71.2 9.4 75.4 21.0 27.7 192 200 A F < + 0 0 8 -3,-2.5 62,-2.2 60,-0.1 -3,-0.4 -0.988 60.8 137.1-133.8 119.6 72.7 23.1 29.5 193 201 A T B > -D 196 0B 28 3,-0.6 2,-0.7 -2,-0.4 3,-0.5 -0.895 68.1 -71.7-170.0 137.1 71.3 26.2 28.1 194 202 A S T 3 S+ 0 0 60 -2,-0.3 60,-0.0 59,-0.2 3,-0.0 0.283 127.8 19.4 12.7 -53.3 68.0 28.1 27.6 195 203 A E T 3 S+ 0 0 142 -2,-0.7 2,-0.8 1,-0.1 -1,-0.2 0.911 89.4 98.5 -97.0 -63.3 66.8 25.6 24.9 196 204 A S B < S-D 193 0B 52 -3,-0.5 2,-2.0 1,-0.2 -3,-0.6 -0.083 91.6-116.4 -39.9 80.7 68.8 22.3 25.1 197 205 A T - 0 0 125 -2,-0.8 -1,-0.2 -5,-0.1 -3,-0.1 0.032 49.5 -92.2 -26.8 53.5 65.9 20.8 27.0 198 206 A K - 0 0 101 -2,-2.0 27,-0.1 -5,-0.2 -3,-0.0 0.005 16.3-137.1 69.6-169.6 67.6 20.1 30.3 199 207 A Q >> - 0 0 71 25,-0.3 3,-5.3 -7,-0.0 4,-0.5 -0.043 17.3-169.9 168.4 63.7 69.4 17.3 31.8 200 208 A P H >> S+ 0 0 44 0, 0.0 3,-2.3 0, 0.0 4,-1.7 0.805 89.7 63.2 -34.2 -47.4 68.0 17.3 35.5 201 209 A K H 3> S+ 0 0 137 1,-0.3 4,-3.9 2,-0.3 5,-0.2 0.756 86.3 73.1 -49.2 -31.2 70.8 14.8 36.3 202 210 A L H <> S+ 0 0 0 -3,-5.3 4,-0.5 1,-0.2 -1,-0.3 0.936 109.9 31.8 -51.5 -45.3 73.0 17.8 35.4 203 211 A L H XX S+ 0 0 0 -3,-2.3 4,-1.0 -4,-0.5 3,-0.9 0.995 119.2 54.4 -69.7 -58.2 71.7 18.9 38.6 204 212 A H H 3X S+ 0 0 46 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.571 93.2 69.5 -43.9 -34.3 71.4 15.5 40.3 205 213 A Q H 3X S+ 0 0 69 -4,-3.9 4,-1.0 1,-0.2 -1,-0.2 0.940 105.6 38.1 -53.6 -58.2 75.0 14.3 39.7 206 214 A V H < S+ 0 0 78 -4,-0.8 3,-3.1 -5,-0.3 -1,-0.2 0.908 99.8 54.6 -82.6 -61.2 76.3 13.3 49.5 212 220 A K H 3< S+ 0 0 163 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.1 0.770 112.1 50.8 -47.6 -31.7 78.3 10.3 49.0 213 221 A V T 3< S- 0 0 47 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.497 113.1-122.0 -86.2 -11.4 81.0 12.4 50.6 214 222 A H S < S+ 0 0 147 -3,-3.1 -3,-0.1 -5,-0.2 -2,-0.1 -0.112 82.4 110.9 94.2 -31.0 78.8 13.4 53.7 215 223 A F S S+ 0 0 4 -5,-0.2 17,-1.6 16,-0.1 2,-0.3 0.836 76.3 59.1 -41.3 -45.3 78.9 17.2 53.3 216 224 A I E +E 231 0C 7 -6,-2.4 15,-0.2 15,-0.2 3,-0.1 -0.586 63.5 166.1 -82.0 145.4 75.2 17.1 52.4 217 225 A T E + 0 0 58 13,-2.2 2,-0.4 1,-0.5 14,-0.2 0.629 49.2 17.8-140.2 -4.3 73.2 15.6 54.9 218 226 A D E -E 230 0C 26 12,-0.9 12,-0.8 3,-0.0 2,-0.5 -0.985 59.2-118.9-159.7 169.3 69.8 16.3 54.4 219 227 A T E +E 229 0C 32 -2,-0.4 10,-0.2 10,-0.2 3,-0.1 -0.944 28.5 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