==== 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 19-APR-96 7ICJ . COMPND 2 MOLECULE: DNA (5'-D(*CP*AP*TP*CP*TP*G)-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) . 18067.0 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 . 6 1.8 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 . 1 0.3 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 . 16 4.9 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 . 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 0 2 2 0 1 1 2 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 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 PARALLEL BRIDGES PER LADDER . 1 2 0 0 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 0 220 0, 0.0 39,-0.1 0, 0.0 38,-0.1 0.000 360.0 360.0 360.0 -19.1 67.2 59.7 57.0 2 10 A T + 0 0 123 37,-0.1 4,-0.2 3,-0.0 3,-0.2 0.367 360.0 70.6-162.0 -24.1 67.4 60.9 60.6 3 11 A L S S+ 0 0 50 1,-0.2 42,-0.2 2,-0.1 3,-0.0 0.488 114.5 28.2 -83.1 -6.0 65.3 64.0 61.0 4 12 A N S >> S+ 0 0 8 40,-0.1 4,-2.4 35,-0.1 3,-0.5 0.179 85.2 115.2-138.8 13.9 62.0 62.0 60.7 5 13 A G H 3> + 0 0 20 2,-0.2 4,-3.4 1,-0.2 5,-0.2 0.813 63.2 65.7 -55.3 -46.9 63.0 58.6 61.9 6 14 A G H 3> S+ 0 0 42 -4,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.875 116.7 33.5 -43.3 -45.2 60.8 58.4 65.1 7 15 A I H <> S+ 0 0 6 -3,-0.5 4,-2.2 2,-0.3 5,-0.4 0.912 113.9 53.6 -78.4 -51.0 57.9 58.4 62.6 8 16 A T H X S+ 0 0 27 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.818 117.0 47.8 -54.7 -28.5 59.5 56.5 59.7 9 17 A D H X S+ 0 0 109 -4,-3.4 4,-1.8 -5,-0.2 -2,-0.3 0.911 107.8 50.0 -76.5 -50.2 60.0 54.2 62.5 10 18 A M H X S+ 0 0 6 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.933 111.4 48.4 -55.4 -47.9 56.6 54.1 64.1 11 19 A L H X S+ 0 0 3 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.870 105.5 58.4 -58.1 -44.2 54.8 53.5 60.9 12 20 A T H X S+ 0 0 64 -4,-0.9 4,-1.9 -5,-0.4 -1,-0.2 0.932 104.7 49.8 -57.7 -44.5 57.0 50.7 60.0 13 21 A E H X S+ 0 0 77 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.941 111.3 52.6 -57.5 -43.0 56.1 48.9 63.2 14 22 A L H X S+ 0 0 2 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.886 106.2 50.6 -59.8 -42.4 52.6 49.4 62.3 15 23 A A H X S+ 0 0 6 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.908 109.2 51.4 -64.4 -40.8 52.9 48.0 58.8 16 24 A N H X S+ 0 0 86 -4,-1.9 4,-3.0 2,-0.2 5,-0.4 0.898 111.1 46.3 -62.9 -44.7 54.5 44.8 60.0 17 25 A F H X>S+ 0 0 35 -4,-2.1 5,-1.4 2,-0.2 4,-1.4 0.983 112.6 49.9 -62.3 -54.3 52.0 44.1 62.5 18 26 A E H <5S+ 0 0 7 -4,-2.2 6,-1.5 1,-0.2 -2,-0.2 0.898 117.2 42.9 -48.5 -47.0 49.2 44.8 60.0 19 27 A K H <5S+ 0 0 84 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.853 130.6 24.0 -68.2 -36.4 50.9 42.5 57.6 20 28 A N H <5S+ 0 0 20 -4,-3.0 -3,-0.2 -5,-0.1 -2,-0.2 0.906 128.4 37.4 -91.9 -68.4 51.7 39.8 60.1 21 29 A V T <5S+ 0 0 23 -4,-1.4 -3,-0.2 -5,-0.4 2,-0.2 0.953 129.5 25.9 -55.7 -53.6 49.3 40.1 63.0 22 30 A S S > + 0 0 25 -6,-1.5 4,-3.3 1,-0.2 3,-0.8 -0.203 10.9 157.3 -71.6 39.8 45.8 43.6 56.5 25 33 A I H 3> S+ 0 0 89 -2,-1.1 4,-3.1 1,-0.3 5,-0.3 0.745 76.2 54.7 -32.5 -41.4 47.8 44.1 53.2 26 34 A H H 3> S+ 0 0 156 -3,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.992 115.3 36.7 -66.2 -53.9 45.8 47.0 52.4 27 35 A K H <> S+ 0 0 91 -3,-0.8 4,-1.5 1,-0.2 -2,-0.2 0.943 116.0 57.4 -60.9 -46.4 46.5 48.7 55.7 28 36 A Y H >X S+ 0 0 36 -4,-3.3 4,-2.2 1,-0.2 3,-0.6 0.918 106.9 44.9 -49.1 -55.3 50.0 47.3 55.6 29 37 A N H 3X S+ 0 0 69 -4,-3.1 4,-2.4 1,-0.2 5,-0.3 0.900 106.5 64.4 -55.1 -40.7 50.8 48.8 52.2 30 38 A A H 3X S+ 0 0 36 -4,-1.9 4,-1.5 -5,-0.3 -1,-0.2 0.847 106.4 40.0 -49.7 -46.7 49.3 52.1 53.5 31 39 A Y H X S+ 0 0 4 -4,-3.0 4,-3.8 -3,-0.3 3,-1.0 0.998 114.5 46.9 -61.7 -67.4 56.6 56.1 55.9 36 44 A S H 3X S+ 0 0 58 -4,-1.3 4,-2.1 1,-0.3 -1,-0.2 0.757 113.6 51.7 -45.7 -31.4 59.1 56.0 53.0 37 45 A V H 3X S+ 0 0 33 -4,-2.2 4,-0.9 -5,-0.3 -1,-0.3 0.913 112.1 42.0 -78.5 -36.0 57.4 59.0 51.7 38 46 A I H << S+ 0 0 0 -4,-1.9 -2,-0.2 -3,-1.0 -1,-0.2 0.764 111.6 63.2 -71.0 -24.7 57.8 60.9 54.9 39 47 A A H < S+ 0 0 33 -4,-3.8 -2,-0.3 -5,-0.3 -1,-0.2 0.943 100.4 45.6 -61.3 -48.1 61.0 59.2 54.7 40 48 A K H < S+ 0 0 185 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.719 88.8 120.1 -70.4 -16.2 62.0 61.1 51.5 41 49 A Y < - 0 0 53 -4,-0.9 4,-0.1 -3,-0.2 -3,-0.0 -0.317 58.0-148.0 -58.0 114.7 60.7 64.4 53.1 42 50 A P S S+ 0 0 91 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.538 70.8 58.7 -60.1 -15.0 63.4 67.1 53.5 43 51 A H S S- 0 0 114 -39,-0.0 2,-0.5 0, 0.0 -2,-0.0 -0.850 87.6 -97.6-127.4 166.5 62.1 68.7 56.6 44 52 A K - 0 0 106 -2,-0.3 2,-0.3 1,-0.0 -40,-0.1 -0.681 38.7-135.0 -77.9 122.8 61.3 67.9 60.2 45 53 A I + 0 0 5 -2,-0.5 3,-0.1 -42,-0.2 -1,-0.0 -0.618 31.7 166.5 -79.3 129.6 57.6 67.2 60.7 46 54 A K + 0 0 158 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.069 64.0 39.0-130.3 17.2 56.1 68.9 63.8 47 55 A S S > S- 0 0 43 1,-0.1 4,-0.9 22,-0.0 -1,-0.1 -0.980 72.8-126.3-161.6 155.3 52.4 68.5 63.0 48 56 A G H > S+ 0 0 1 -2,-0.3 4,-2.3 1,-0.2 3,-0.3 0.882 111.4 55.8 -76.7 -34.7 50.2 65.8 61.5 49 57 A A H > S+ 0 0 61 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.809 96.0 65.3 -63.7 -32.2 48.8 68.2 59.0 50 58 A E H 4 S+ 0 0 33 1,-0.2 -1,-0.2 2,-0.2 3,-0.2 0.930 111.9 35.2 -56.4 -46.0 52.2 69.0 57.8 51 59 A A H >< S+ 0 0 0 -4,-0.9 3,-3.7 -3,-0.3 6,-0.3 0.858 104.4 68.9 -78.2 -37.2 52.5 65.5 56.6 52 60 A K H 3< S+ 0 0 109 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.787 86.6 71.0 -52.3 -28.0 49.0 65.0 55.6 53 61 A K T 3< S+ 0 0 168 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.647 91.2 90.5 -62.6 -13.7 49.9 67.4 53.0 54 62 A L S < S- 0 0 31 -3,-3.7 2,-0.6 -5,-0.1 -20,-0.0 -0.326 90.3-101.0 -83.4 167.1 51.7 64.5 51.7 55 63 A P S S+ 0 0 100 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.783 108.8 17.5 -89.6 124.5 50.8 61.8 49.4 56 64 A G S S+ 0 0 34 -2,-0.6 2,-1.2 1,-0.2 -22,-0.2 -0.231 95.6 114.1 103.4 -36.8 49.9 58.7 51.3 57 65 A V + 0 0 6 -6,-0.3 -1,-0.2 -23,-0.1 2,-0.2 -0.525 46.1 178.6 -75.8 102.3 49.4 60.5 54.5 58 66 A G > - 0 0 30 -2,-1.2 4,-3.1 -3,-0.1 5,-0.2 -0.454 45.9 -93.8 -95.9 166.8 45.8 60.3 55.4 59 67 A T H > S+ 0 0 95 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.794 121.0 56.7 -50.1 -32.4 43.9 61.5 58.3 60 68 A K H > S+ 0 0 133 2,-0.2 4,-1.7 1,-0.2 3,-0.3 0.998 112.6 37.3 -65.9 -62.5 44.3 58.3 60.1 61 69 A I H > S+ 0 0 14 1,-0.2 4,-2.4 2,-0.2 3,-0.5 0.904 112.7 62.9 -44.4 -56.7 48.0 58.1 60.0 62 70 A A H X S+ 0 0 9 -4,-3.1 4,-1.9 1,-0.3 3,-0.3 0.841 104.6 45.2 -34.2 -61.0 48.0 61.9 60.5 63 71 A E H X S+ 0 0 131 -4,-2.2 4,-2.2 -3,-0.3 -1,-0.3 0.886 110.9 54.3 -52.7 -46.9 46.4 61.5 63.8 64 72 A K H X S+ 0 0 42 -4,-1.7 4,-1.8 -3,-0.5 -1,-0.3 0.863 107.2 51.5 -54.9 -43.1 48.9 58.7 64.6 65 73 A I H X S+ 0 0 0 -4,-2.4 4,-3.0 -3,-0.3 -1,-0.2 0.830 107.5 52.3 -61.7 -41.5 51.7 61.0 63.8 66 74 A D H X S+ 0 0 70 -4,-1.9 4,-4.5 -5,-0.2 5,-0.3 0.916 103.9 55.6 -63.4 -47.5 50.4 63.7 66.1 67 75 A E H X S+ 0 0 79 -4,-2.2 4,-3.3 1,-0.2 6,-0.3 0.936 111.0 47.4 -49.6 -50.0 50.1 61.3 69.0 68 76 A F H < S+ 0 0 52 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.962 114.7 44.1 -56.1 -56.1 53.7 60.6 68.5 69 77 A L H < S+ 0 0 65 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.937 115.9 48.4 -54.3 -49.2 54.6 64.2 68.3 70 78 A A H < S+ 0 0 80 -4,-4.5 2,-0.3 1,-0.2 -1,-0.2 0.816 126.7 15.6 -61.2 -37.8 52.4 65.0 71.3 71 79 A T S < S- 0 0 79 -4,-3.3 -1,-0.2 2,-0.3 0, 0.0 -0.999 84.5-106.4-142.8 143.2 53.8 62.2 73.4 72 80 A G S S+ 0 0 76 -2,-0.3 2,-0.1 -3,-0.1 -4,-0.1 0.536 96.8 41.3 -43.3 -8.0 56.9 60.1 73.2 73 81 A K - 0 0 81 -6,-0.3 -2,-0.3 -5,-0.1 2,-0.3 -0.414 67.6-124.3-126.8-160.1 54.6 57.2 72.1 74 82 A L > - 0 0 2 -2,-0.1 4,-2.1 1,-0.1 5,-0.2 -0.938 19.6-156.0-146.5 119.2 51.8 55.5 70.3 75 83 A R H > S+ 0 0 167 -2,-0.3 4,-2.6 2,-0.2 5,-0.3 0.977 95.8 55.2 -70.1 -47.8 49.3 53.7 72.6 76 84 A K H > S+ 0 0 86 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.784 111.2 50.1 -47.0 -33.2 48.1 51.3 70.0 77 85 A L H > S+ 0 0 2 2,-0.2 4,-2.8 1,-0.2 -1,-0.3 0.929 109.9 44.7 -72.5 -52.9 51.8 50.5 69.6 78 86 A E H < S+ 0 0 79 -4,-2.1 4,-0.4 1,-0.2 -2,-0.2 0.714 114.5 53.0 -64.8 -23.1 52.6 49.9 73.3 79 87 A K H < S+ 0 0 133 -4,-2.6 3,-0.3 -5,-0.2 -1,-0.2 0.844 109.8 46.8 -77.2 -40.0 49.4 47.9 73.4 80 88 A I H >< S+ 0 0 18 -4,-1.3 3,-2.1 -5,-0.3 7,-0.3 0.962 107.8 57.2 -63.4 -53.2 50.6 45.8 70.3 81 89 A R T 3< S+ 0 0 117 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.662 112.6 41.5 -51.2 -26.3 54.1 45.3 72.0 82 90 A Q T 3 S+ 0 0 147 -4,-0.4 2,-0.5 -3,-0.3 -1,-0.3 0.210 83.8 108.4-114.0 15.8 52.5 43.7 75.0 83 91 A D <> - 0 0 63 -3,-2.1 4,-2.0 1,-0.1 5,-0.2 -0.787 58.2-149.1 -89.7 129.1 49.8 41.5 73.5 84 92 A D H > S+ 0 0 94 -2,-0.5 4,-1.4 1,-0.2 -1,-0.1 0.802 92.2 53.0 -72.9 -21.9 50.7 37.9 73.8 85 93 A T H > S+ 0 0 48 2,-0.2 4,-2.7 3,-0.2 -1,-0.2 0.940 112.7 42.5 -71.6 -48.8 49.0 36.7 70.7 86 94 A S H > S+ 0 0 3 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.956 119.2 45.3 -59.5 -52.2 50.6 39.2 68.5 87 95 A S H X S+ 0 0 50 -4,-2.0 4,-1.6 -7,-0.3 -1,-0.2 0.808 111.6 51.9 -63.7 -30.4 53.9 38.6 70.2 88 96 A S H X S+ 0 0 11 -4,-1.4 4,-2.7 -5,-0.2 -1,-0.3 0.947 109.9 51.7 -69.4 -42.1 53.4 34.9 70.0 89 97 A I H X S+ 0 0 7 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.892 111.3 44.4 -54.3 -51.5 52.7 35.4 66.3 90 98 A N H X S+ 0 0 63 -4,-2.6 4,-0.6 2,-0.2 -1,-0.2 0.783 113.2 52.0 -68.5 -32.1 55.9 37.3 65.6 91 99 A F H >< S+ 0 0 61 -4,-1.6 3,-1.5 -5,-0.3 4,-0.2 0.982 109.5 50.1 -65.2 -53.2 57.8 34.9 67.7 92 100 A L H >< S+ 0 0 2 -4,-2.7 3,-1.8 1,-0.3 -2,-0.2 0.758 98.8 64.4 -45.5 -47.9 56.4 31.9 65.7 93 101 A T H 3< S+ 0 0 44 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.688 82.6 79.8 -55.5 -28.4 57.1 33.3 62.4 94 102 A R T << S+ 0 0 117 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.763 76.9 92.2 -55.3 -26.1 60.8 33.1 63.2 95 103 A V S < S- 0 0 7 -3,-1.8 3,-0.2 -4,-0.2 2,-0.1 -0.325 89.7-110.7 -69.3 153.5 60.6 29.5 62.3 96 104 A S S S+ 0 0 41 1,-0.2 2,-0.8 32,-0.2 35,-0.1 -0.543 103.6 15.9 -76.2 155.6 61.3 28.5 58.7 97 105 A G S S+ 0 0 34 -2,-0.1 2,-0.4 1,-0.1 -1,-0.2 0.128 103.3 100.5 70.4 -29.4 58.1 27.4 57.0 98 106 A I + 0 0 10 -2,-0.8 -1,-0.1 -3,-0.2 3,-0.1 -0.728 51.5 165.8 -87.4 144.8 55.8 28.9 59.6 99 107 A G > - 0 0 19 -2,-0.4 4,-3.0 -3,-0.1 5,-0.2 -0.709 53.8 -69.6-140.7-166.8 54.5 32.2 58.3 100 108 A P H > S+ 0 0 47 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.970 131.3 47.7 -54.0 -57.3 51.8 34.7 59.2 101 109 A S H > S+ 0 0 73 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.908 116.1 43.3 -47.9 -55.4 49.1 32.3 58.2 102 110 A A H > S+ 0 0 5 2,-0.2 4,-4.1 1,-0.2 5,-0.4 0.924 110.9 56.3 -59.0 -47.0 50.5 29.4 60.0 103 111 A A H X S+ 0 0 0 -4,-3.0 4,-4.0 1,-0.2 5,-0.3 0.942 108.4 46.4 -44.5 -66.2 51.4 31.5 63.1 104 112 A R H X S+ 0 0 67 -4,-2.6 4,-2.9 2,-0.2 -1,-0.2 0.881 115.9 46.1 -44.4 -54.6 47.8 32.6 63.5 105 113 A K H >X S+ 0 0 110 -4,-2.2 4,-2.1 -5,-0.3 3,-0.8 0.983 116.2 43.2 -56.3 -64.2 46.6 29.2 63.0 106 114 A F H 3X>S+ 0 0 1 -4,-4.1 5,-1.8 1,-0.3 4,-1.0 0.772 113.3 54.7 -52.7 -32.2 49.1 27.7 65.4 107 115 A V H 3<5S+ 0 0 6 -4,-4.0 3,-0.5 -5,-0.4 -1,-0.3 0.896 105.4 53.0 -69.5 -37.0 48.5 30.5 67.7 108 116 A D H <<5S+ 0 0 132 -4,-2.9 -2,-0.2 -3,-0.8 -1,-0.2 0.945 105.0 53.5 -59.1 -45.5 44.8 29.7 67.6 109 117 A E H <5S- 0 0 114 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.756 122.5-105.8 -59.5 -28.9 45.5 26.2 68.5 110 118 A G T <5S+ 0 0 38 -4,-1.0 2,-0.5 -3,-0.5 -3,-0.2 0.369 80.4 126.4 115.1 -1.2 47.5 27.4 71.6 111 119 A I < + 0 0 9 -5,-1.8 -1,-0.4 1,-0.1 -2,-0.1 -0.820 19.4 142.7 -85.1 120.4 51.1 26.6 70.3 112 120 A K + 0 0 58 -2,-0.5 2,-0.3 1,-0.2 -20,-0.2 0.448 50.0 54.3-140.2 -9.6 53.1 29.9 70.7 113 121 A T S >> S- 0 0 67 -22,-0.1 4,-1.5 1,-0.1 3,-0.7 -0.871 89.4-100.7-128.2 161.5 56.7 29.1 71.8 114 122 A L H 3> S+ 0 0 31 -2,-0.3 4,-1.0 1,-0.3 -1,-0.1 0.794 124.4 59.9 -47.4 -31.2 59.6 26.9 70.6 115 123 A E H >> S+ 0 0 129 2,-0.2 4,-1.2 1,-0.1 3,-0.6 0.945 101.6 48.0 -63.8 -50.1 58.3 24.7 73.3 116 124 A D H X> S+ 0 0 50 -3,-0.7 4,-2.5 1,-0.2 3,-1.7 0.967 105.4 58.2 -53.2 -60.6 54.8 24.2 71.9 117 125 A L H 3< S+ 0 0 1 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.722 103.5 53.1 -40.5 -39.0 56.0 23.4 68.4 118 126 A R H X< S+ 0 0 134 -4,-1.0 3,-0.7 -3,-0.6 -1,-0.3 0.822 111.3 45.3 -71.5 -32.4 58.1 20.4 69.6 119 127 A K H << S+ 0 0 163 -3,-1.7 3,-0.4 -4,-1.2 -2,-0.2 0.933 119.8 42.4 -71.1 -46.4 55.1 18.9 71.4 120 128 A N T >< S+ 0 0 38 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 -0.062 74.5 126.0 -90.7 28.6 53.0 19.5 68.4 121 129 A E G X + 0 0 83 -3,-0.7 3,-3.9 1,-0.2 -1,-0.2 0.883 57.5 73.6 -56.4 -42.6 55.4 18.5 65.9 122 130 A D G 3 S+ 0 0 114 -3,-0.4 -1,-0.2 1,-0.3 -2,-0.1 0.692 98.9 52.5 -40.4 -29.5 53.0 15.9 64.2 123 131 A K G < S+ 0 0 88 -3,-1.4 -1,-0.3 -6,-0.2 2,-0.2 0.314 93.7 85.3 -90.7 -3.5 51.2 19.1 62.8 124 132 A L S < S- 0 0 8 -3,-3.9 2,-0.2 -7,-0.1 -27,-0.0 -0.636 75.4-124.5 -98.1 160.7 54.3 20.7 61.3 125 133 A N > - 0 0 83 -2,-0.2 4,-4.1 1,-0.1 5,-0.2 -0.573 33.2 -92.2-101.1 174.1 55.5 19.9 57.9 126 134 A H H > S+ 0 0 94 2,-0.3 4,-4.1 1,-0.3 5,-0.3 0.887 129.9 43.8 -44.8 -52.0 59.0 18.8 56.8 127 135 A H H > S+ 0 0 42 1,-0.3 4,-3.4 2,-0.2 -1,-0.3 0.912 116.8 47.2 -59.4 -47.0 60.1 22.3 56.2 128 136 A Q H > S+ 0 0 18 2,-0.2 4,-2.0 1,-0.2 -2,-0.3 0.856 113.8 47.9 -63.8 -35.8 58.5 23.3 59.4 129 137 A R H X S+ 0 0 97 -4,-4.1 4,-1.7 2,-0.2 -2,-0.2 0.983 114.8 43.6 -67.6 -54.2 60.0 20.4 61.1 130 138 A I H X S+ 0 0 9 -4,-4.1 4,-1.7 1,-0.2 -2,-0.2 0.876 111.7 57.0 -56.0 -40.9 63.4 21.2 59.7 131 139 A G H < S+ 0 0 1 -4,-3.4 -1,-0.2 -5,-0.3 -2,-0.2 0.898 109.5 42.9 -58.0 -45.6 62.8 24.8 60.4 132 140 A L H >< S+ 0 0 11 -4,-2.0 3,-0.8 -3,-0.2 -1,-0.2 0.711 110.3 59.2 -71.4 -26.2 62.2 24.1 64.1 133 141 A K H 3< S+ 0 0 143 -4,-1.7 3,-0.2 1,-0.2 -2,-0.2 0.856 115.8 31.2 -69.8 -42.0 65.1 21.7 64.3 134 142 A Y T 3X S+ 0 0 16 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 -0.275 77.5 134.2-111.9 38.7 67.7 24.2 63.2 135 143 A F T <4 S+ 0 0 25 -3,-0.8 -1,-0.2 1,-0.2 -2,-0.1 0.915 81.4 39.8 -51.4 -49.0 65.9 27.3 64.8 136 144 A G T >> S+ 0 0 33 -3,-0.2 3,-0.9 2,-0.2 4,-0.6 0.875 115.3 46.5 -68.7 -52.0 69.3 28.3 66.2 137 145 A D G >4 S+ 0 0 32 1,-0.3 3,-1.6 2,-0.2 -2,-0.2 0.942 111.8 53.1 -60.4 -48.0 71.7 27.5 63.3 138 146 A F G 3< S+ 0 0 52 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.643 105.3 55.1 -62.3 -14.4 69.3 29.2 60.9 139 147 A E G <4 S+ 0 0 101 -3,-0.9 2,-0.3 -5,-0.2 -1,-0.3 0.666 99.4 76.3 -93.4 -13.6 69.4 32.2 63.1 140 148 A K S << S- 0 0 111 -3,-1.6 2,-0.4 -4,-0.6 0, 0.0 -0.740 78.8-123.5-100.7 142.5 73.2 32.5 63.0 141 149 A R - 0 0 154 -2,-0.3 40,-0.2 1,-0.1 41,-0.1 -0.757 26.0-115.0 -94.9 132.3 75.4 33.8 60.1 142 150 A I E -A 180 0A 1 38,-1.0 38,-1.5 -2,-0.4 2,-0.1 -0.450 26.3-123.0 -66.9 119.0 78.1 31.7 58.5 143 151 A P E >> -A 179 0A 40 0, 0.0 3,-2.3 0, 0.0 4,-2.0 -0.412 19.7-124.3 -66.2 139.4 81.7 32.9 58.9 144 152 A R H 3> S+ 0 0 66 34,-2.8 4,-3.1 1,-0.3 5,-0.1 0.743 114.6 66.4 -57.5 -21.2 83.4 33.5 55.6 145 153 A E H 3> S+ 0 0 120 33,-0.3 4,-0.8 1,-0.2 -1,-0.3 0.822 107.4 41.6 -64.2 -31.3 86.0 31.1 56.9 146 154 A E H <> S+ 0 0 25 -3,-2.3 4,-2.3 2,-0.2 -2,-0.3 0.836 109.4 57.5 -79.1 -38.6 83.1 28.7 56.7 147 155 A M H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.3 5,-0.3 0.969 105.0 52.4 -54.1 -53.0 82.0 30.0 53.4 148 156 A L H X S+ 0 0 75 -4,-3.1 4,-1.5 1,-0.2 -1,-0.3 0.814 110.3 47.6 -51.7 -39.3 85.4 29.2 52.1 149 157 A Q H X S+ 0 0 55 -4,-0.8 4,-1.4 2,-0.2 -2,-0.2 0.992 112.3 46.7 -68.2 -60.0 85.2 25.6 53.3 150 158 A M H X S+ 0 0 4 -4,-2.3 4,-2.3 1,-0.3 -2,-0.2 0.806 113.1 49.1 -45.2 -47.1 81.7 24.8 52.0 151 159 A Q H X S+ 0 0 50 -4,-2.4 4,-3.4 2,-0.3 5,-0.5 0.910 102.9 60.3 -59.2 -51.2 82.3 26.3 48.6 152 160 A D H X S+ 0 0 90 -4,-1.5 4,-1.4 -5,-0.3 -1,-0.2 0.823 112.1 43.1 -47.6 -35.6 85.5 24.4 48.4 153 161 A I H X S+ 0 0 42 -4,-1.4 4,-1.9 2,-0.2 -2,-0.3 0.917 111.2 49.8 -80.2 -45.3 83.2 21.5 48.7 154 162 A V H >X S+ 0 0 5 -4,-2.3 4,-3.3 1,-0.2 3,-0.8 0.993 116.6 44.6 -54.3 -63.3 80.5 22.6 46.4 155 163 A L H 3X S+ 0 0 54 -4,-3.4 4,-1.3 1,-0.2 5,-0.3 0.852 108.4 58.0 -50.4 -42.1 83.1 23.3 43.8 156 164 A N H 3X S+ 0 0 85 -4,-1.4 4,-1.7 -5,-0.5 -1,-0.2 0.916 118.6 28.8 -58.3 -41.5 85.0 20.0 44.4 157 165 A E H < - 0 0 49 -4,-1.0 3,-1.7 -5,-0.3 -1,-0.3 -0.903 49.8-146.6-155.5 121.1 80.9 17.1 35.4 163 171 A S T 3 S+ 0 0 84 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.1 0.822 98.0 63.1 -45.2 -45.1 83.7 19.1 34.1 164 172 A E T 3 S+ 0 0 104 -3,-0.1 -1,-0.2 -5,-0.1 2,-0.1 0.366 77.5 104.7 -64.4 -10.0 81.2 21.4 32.1 165 173 A Y < - 0 0 13 -3,-1.7 2,-0.4 -7,-0.3 24,-0.3 -0.374 57.8-149.1 -73.7 151.6 79.2 22.9 35.2 166 174 A I + 0 0 67 22,-1.2 23,-0.1 -2,-0.1 -2,-0.1 -0.663 19.9 178.2-135.8 86.0 79.8 26.4 36.3 167 175 A A + 0 0 18 -2,-0.4 20,-0.2 20,-0.2 2,-0.1 -0.163 5.4 165.6 -72.9 166.2 79.2 26.9 40.0 168 176 A T - 0 0 33 18,-0.4 18,-1.1 -2,-0.0 2,-0.6 -0.393 34.6-127.6 172.5 104.6 79.7 30.2 41.8 169 177 A V B -B 185 0B 4 16,-0.2 16,-0.2 -2,-0.1 5,-0.1 -0.398 34.6-157.9 -64.6 109.6 78.5 31.2 45.2 170 178 A C + 0 0 5 14,-0.8 14,-0.4 -2,-0.6 3,-0.3 -0.075 40.2 49.2 -78.2-166.6 76.7 34.4 44.8 171 179 A G S > S- 0 0 15 90,-0.3 4,-1.6 1,-0.2 3,-0.2 -0.481 106.0 -26.3 91.6-152.4 75.9 37.2 47.3 172 180 A S T 4>S+ 0 0 26 2,-0.3 5,-2.8 1,-0.2 -1,-0.2 0.756 126.4 68.7 -69.9 -32.5 77.8 39.3 49.9 173 181 A F T 45S+ 0 0 11 -3,-0.3 3,-0.4 3,-0.2 -1,-0.2 0.859 106.5 42.6 -52.5 -41.6 80.3 36.5 50.2 174 182 A R T 45S+ 0 0 61 1,-0.2 -2,-0.3 -3,-0.2 2,-0.2 0.886 105.7 57.7 -71.2 -51.4 81.2 37.5 46.7 175 183 A R T <5S- 0 0 68 -4,-1.6 -1,-0.2 1,-0.1 -2,-0.2 0.079 135.5 -91.8 -73.7 27.9 81.1 41.2 47.3 176 184 A G T 5 + 0 0 34 -3,-0.4 -3,-0.2 -2,-0.2 -1,-0.1 -0.001 67.7 174.8 84.6 -22.9 83.7 40.3 49.8 177 185 A A < - 0 0 24 -5,-2.8 -1,-0.2 1,-0.1 3,-0.1 0.342 30.7-151.7 -20.3 123.7 81.3 39.7 52.8 178 186 A E S S+ 0 0 155 1,-0.2 -34,-2.8 -35,-0.1 2,-0.3 0.630 84.5 28.1 -75.5 -15.2 82.8 38.3 56.0 179 187 A S E -A 143 0A 44 -36,-0.2 2,-0.3 -35,-0.1 -1,-0.2 -0.998 63.8-177.1-150.0 141.8 79.4 36.8 56.8 180 188 A S E -A 142 0A 7 -38,-1.5 -38,-1.0 -2,-0.3 3,-0.1 -0.793 28.7-132.1-130.0 174.1 76.4 35.5 54.9 181 189 A G S S- 0 0 36 1,-0.3 65,-0.5 -2,-0.3 2,-0.3 0.833 85.7 -13.5 -91.9 -41.9 73.0 34.0 55.9 182 190 A D S S- 0 0 49 63,-0.1 2,-0.7 -41,-0.1 -1,-0.3 -0.842 74.7 -95.8-148.3 176.1 73.1 31.0 53.7 183 191 A M E - c 0 247B 3 63,-2.0 65,-2.5 -2,-0.3 2,-0.4 -0.941 37.9-174.1-108.8 111.3 75.0 29.7 50.8 184 192 A D E - c 0 248B 42 -2,-0.7 -14,-0.8 -14,-0.4 2,-0.3 -0.851 7.5-169.3-101.5 139.7 73.2 30.6 47.5 185 193 A V E -Bc 169 249B 4 63,-1.1 65,-0.5 -2,-0.4 -16,-0.2 -0.721 15.5-145.1-141.9 97.5 74.9 29.0 44.3 186 194 A L E - c 0 250B 3 -18,-1.1 -18,-0.4 -2,-0.3 2,-0.4 -0.159 23.1-157.5 -54.2 145.3 74.2 29.7 40.5 187 195 A L E + c 0 251B 2 63,-1.7 65,-1.3 -20,-0.2 2,-0.3 -0.980 17.3 162.0-131.0 137.0 74.5 26.6 38.3 188 196 A T - 0 0 0 -2,-0.4 -22,-1.2 63,-0.2 5,-0.1 -0.837 18.4-173.4-141.7-178.4 75.2 26.2 34.6 189 197 A H > - 0 0 12 3,-0.4 3,-1.7 -2,-0.3 65,-0.4 -0.696 36.0-120.6 178.3 124.4 76.3 24.0 31.9 190 198 A P T 3 S+ 0 0 64 0, 0.0 64,-0.1 0, 0.0 65,-0.1 0.799 117.6 59.6 -34.5 -49.3 77.0 24.7 28.2 191 199 A S T 3 S+ 0 0 54 1,-0.1 2,-0.4 -3,-0.1 -27,-0.0 0.111 97.0 84.2 -72.5 23.2 74.4 22.2 27.3 192 200 A F < + 0 0 19 -3,-1.7 62,-6.0 60,-0.0 -3,-0.4 -0.837 57.7 113.1-136.4 99.6 72.1 24.6 29.4 193 201 A T S S- 0 0 39 -2,-0.4 5,-0.1 60,-0.4 -2,-0.0 -0.619 72.8 -64.0-142.2-161.1 70.6 27.5 27.8 194 202 A S S S+ 0 0 59 -2,-0.2 -2,-0.0 3,-0.1 0, 0.0 0.659 122.1 32.1 -71.3 -25.6 67.4 29.3 26.6 195 203 A E S S+ 0 0 172 2,-0.1 3,-0.3 3,-0.0 -1,-0.1 0.891 85.4 103.1 -91.5 -73.7 66.3 26.9 24.0 196 204 A S S S- 0 0 42 1,-0.2 2,-0.6 3,-0.0 -3,-0.1 0.389 81.0-114.8 -12.1 103.2 67.4 23.4 25.0 197 205 A T - 0 0 138 -5,-0.0 -1,-0.2 2,-0.0 -2,-0.1 -0.367 57.6 -70.6 -59.4 105.8 64.4 21.7 26.3 198 206 A K - 0 0 89 -2,-0.6 -5,-0.2 -3,-0.3 -3,-0.0 -0.061 37.5-165.7 54.2-144.7 65.0 21.1 30.0 199 207 A Q > + 0 0 78 -7,-0.1 3,-2.1 2,-0.0 4,-0.5 0.606 8.8 178.8 121.6 48.0 67.5 18.6 31.4 200 208 A P T >> S+ 0 0 37 0, 0.0 4,-2.3 0, 0.0 3,-0.8 0.780 71.8 78.5 -39.3 -34.1 66.4 18.4 35.1 201 209 A K H 3> S+ 0 0 106 1,-0.3 4,-3.5 2,-0.2 5,-0.2 0.813 79.5 61.5 -45.9 -47.4 69.2 15.9 35.4 202 210 A L H <> S+ 0 0 1 -3,-2.1 4,-0.8 2,-0.2 -1,-0.3 0.915 111.8 40.3 -50.6 -48.6 72.0 18.3 35.6 203 211 A L H X> S+ 0 0 1 -3,-0.8 4,-1.9 -4,-0.5 3,-1.5 0.970 116.7 46.7 -67.3 -51.6 70.5 19.8 38.8 204 212 A H H 3X S+ 0 0 41 -4,-2.3 4,-2.0 1,-0.3 -1,-0.2 0.873 106.3 64.8 -54.5 -38.3 69.5 16.5 40.4 205 213 A Q H 3X S+ 0 0 70 -4,-3.5 4,-0.8 -5,-0.3 -1,-0.3 0.730 109.2 33.9 -57.2 -32.7 72.9 15.3 39.5 206 214 A V H XX S+ 0 0 2 -3,-1.5 4,-1.9 -4,-0.8 3,-0.9 0.948 111.8 56.9 -88.5 -51.4 74.7 17.7 41.7 207 215 A V H 3X S+ 0 0 1 -4,-1.9 4,-1.5 1,-0.3 -2,-0.2 0.821 111.8 51.2 -39.4 -40.2 72.2 17.9 44.6 208 216 A E H 3X S+ 0 0 107 -4,-2.0 4,-2.5 -5,-0.3 -1,-0.3 0.863 103.7 52.4 -66.4 -48.6 72.7 14.2 44.7 209 217 A Q H S+ 0 0 3 -4,-1.9 5,-2.3 1,-0.3 6,-0.6 0.848 111.3 52.6 -53.5 -40.5 76.8 16.4 47.6 211 219 A Q H ><5S+ 0 0 77 -4,-1.5 3,-1.5 -5,-0.4 -1,-0.3 0.936 109.7 51.7 -61.2 -42.1 74.0 14.5 49.5 212 220 A K H 3<5S+ 0 0 137 -4,-2.5 -2,-0.3 1,-0.3 -1,-0.2 0.889 107.6 50.0 -60.4 -40.3 76.0 11.5 48.8 213 221 A V T 3<5S- 0 0 51 -4,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.494 117.7-112.4 -82.2 2.4 79.1 13.1 50.1 214 222 A H T < 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