==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/DNA 16-DEC-95 9ICU . COMPND 2 MOLECULE: DNA (5'-D(*CP*AP*TP*CP*TP*GP*T)-3'); . SOURCE 2 SYNTHETIC: YES; . AUTHOR H.PELLETIER,M.R.SAWAYA . 327 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17867.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 220 67.3 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 . 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 . 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 . 37 11.3 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 . 4 1.2 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 1 3 1 1 0 1 2 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 1 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 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 0 218 0, 0.0 38,-0.1 0, 0.0 39,-0.1 0.000 360.0 360.0 360.0 -10.8 67.3 58.0 57.0 2 10 A T + 0 0 126 37,-0.1 4,-0.2 3,-0.0 37,-0.0 0.136 360.0 79.6-171.8 -1.5 67.1 59.2 60.6 3 11 A L S S+ 0 0 67 36,-0.1 42,-0.1 1,-0.1 3,-0.1 0.816 113.9 17.2 -89.3 -26.0 64.9 62.1 60.4 4 12 A N S >> S+ 0 0 8 35,-0.1 4,-2.2 40,-0.1 3,-0.7 0.162 90.6 124.1-129.3 20.4 61.8 60.1 60.3 5 13 A G H 3> S+ 0 0 21 1,-0.2 4,-2.2 2,-0.2 3,-0.1 0.885 70.8 49.7 -44.5 -61.6 63.1 56.8 61.5 6 14 A G H 3> S+ 0 0 37 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.828 112.8 51.6 -53.7 -32.9 60.8 56.2 64.5 7 15 A I H <> S+ 0 0 9 -3,-0.7 4,-1.3 1,-0.2 -1,-0.2 0.866 111.1 44.3 -73.4 -39.8 57.9 56.9 62.2 8 16 A T H X S+ 0 0 19 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.745 115.0 54.2 -76.5 -20.1 59.0 54.5 59.7 9 17 A D H X S+ 0 0 100 -4,-2.2 4,-2.7 -5,-0.3 -2,-0.2 0.971 107.5 41.4 -76.8 -53.3 59.8 52.1 62.3 10 18 A M H X S+ 0 0 5 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.871 114.5 60.3 -55.7 -35.7 56.6 51.8 64.3 11 19 A L H X S+ 0 0 0 -4,-1.3 4,-2.7 -5,-0.3 -1,-0.2 0.880 104.0 45.1 -56.8 -51.4 55.1 51.9 60.8 12 20 A T H X S+ 0 0 62 -4,-1.6 4,-3.8 2,-0.2 5,-0.4 0.953 112.3 53.6 -63.4 -48.0 56.9 48.8 59.7 13 21 A E H X S+ 0 0 71 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.909 113.3 44.4 -48.0 -48.2 56.0 47.0 63.2 14 22 A L H X S+ 0 0 0 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.934 114.9 47.3 -61.7 -51.0 52.4 47.9 62.5 15 23 A A H X S+ 0 0 4 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.940 112.7 49.2 -56.5 -53.0 52.6 46.7 58.9 16 24 A N H X S+ 0 0 88 -4,-3.8 4,-2.0 1,-0.3 5,-0.3 0.826 107.1 54.1 -58.4 -37.4 54.3 43.5 59.8 17 25 A F H X>S+ 0 0 38 -4,-1.9 4,-1.7 -5,-0.4 5,-1.3 0.930 103.3 58.9 -65.9 -39.0 51.9 42.7 62.4 18 26 A E H <5S+ 0 0 7 -4,-1.9 6,-0.3 1,-0.2 -2,-0.2 0.955 112.6 36.8 -52.1 -53.4 49.0 43.1 59.9 19 27 A K H <5S+ 0 0 66 -4,-1.7 -1,-0.2 5,-0.2 -2,-0.2 0.949 123.7 39.1 -65.6 -50.7 50.3 40.5 57.6 20 28 A N H <5S+ 0 0 25 -4,-2.0 -3,-0.2 -5,-0.1 -2,-0.2 0.940 129.9 20.7 -64.2 -62.0 51.7 37.9 60.2 21 29 A V T <5S+ 0 0 27 -4,-1.7 -3,-0.2 -5,-0.3 -4,-0.1 0.972 133.6 30.0 -77.4 -69.4 49.2 37.9 63.0 22 30 A S S + 0 0 25 -6,-0.3 4,-6.0 1,-0.2 5,-0.3 -0.019 10.5 161.9 -40.2 64.3 45.5 42.3 56.7 25 33 A I H > S+ 0 0 94 -2,-2.0 4,-3.0 1,-0.2 5,-0.2 0.909 79.7 47.3 -55.5 -42.0 47.3 42.1 53.4 26 34 A H H > S+ 0 0 156 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.973 117.8 41.1 -62.7 -51.6 45.7 45.4 52.4 27 35 A K H > S+ 0 0 117 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.886 115.2 51.9 -60.0 -46.7 46.4 47.0 55.7 28 36 A Y H X S+ 0 0 29 -4,-6.0 4,-1.4 1,-0.2 3,-0.2 0.967 109.2 47.1 -57.1 -55.2 49.7 45.5 55.8 29 37 A N H X S+ 0 0 84 -4,-3.0 4,-1.8 -5,-0.3 5,-0.3 0.857 107.6 62.3 -53.3 -37.3 50.6 46.8 52.4 30 38 A A H X S+ 0 0 30 -4,-2.3 4,-2.3 1,-0.2 3,-0.3 0.964 100.5 49.5 -53.8 -56.6 49.2 50.1 53.6 31 39 A Y H X S+ 0 0 11 -4,-2.2 4,-3.1 -3,-0.2 -1,-0.2 0.814 109.3 59.1 -52.4 -31.7 51.7 50.6 56.4 32 40 A R H X S+ 0 0 149 -4,-1.4 4,-2.0 -3,-0.3 -1,-0.2 0.913 104.2 40.9 -69.3 -48.0 54.4 49.8 53.8 33 41 A K H X S+ 0 0 89 -4,-1.8 4,-2.6 -3,-0.3 5,-0.2 0.936 116.6 55.2 -66.8 -38.3 53.9 52.4 51.2 34 42 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.3 5,-0.3 0.972 109.8 42.3 -55.0 -66.5 53.4 54.8 54.0 35 43 A A H X S+ 0 0 8 -4,-3.1 4,-1.0 1,-0.2 -1,-0.2 0.785 113.6 58.7 -49.9 -28.6 56.7 53.9 55.7 36 44 A S H >X S+ 0 0 61 -4,-2.0 3,-1.2 -5,-0.2 4,-0.8 0.998 109.2 38.0 -62.7 -67.8 58.2 54.0 52.3 37 45 A V H 3X S+ 0 0 35 -4,-2.6 4,-1.9 1,-0.3 3,-0.4 0.756 112.1 57.0 -54.8 -34.8 57.3 57.6 51.4 38 46 A I H 3< S+ 0 0 0 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.804 102.4 59.9 -68.8 -25.2 57.9 59.0 54.8 39 47 A A H << S+ 0 0 49 -3,-1.2 -1,-0.2 -4,-1.0 -2,-0.2 0.804 107.4 43.1 -66.9 -34.9 61.4 57.6 54.5 40 48 A K H < S+ 0 0 180 -4,-0.8 -2,-0.2 -3,-0.4 -1,-0.2 0.861 88.2 115.6 -78.4 -39.0 62.1 59.7 51.4 41 49 A Y < - 0 0 42 -4,-1.9 4,-0.1 1,-0.2 -38,-0.1 -0.056 59.8-146.8 -47.0 119.4 60.6 62.7 52.9 42 50 A P + 0 0 83 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.247 66.2 65.9 -66.1 -3.3 63.1 65.4 53.3 43 51 A H S S- 0 0 113 -39,-0.0 2,-0.8 0, 0.0 -40,-0.0 -0.512 86.6 -96.8-122.4-164.4 61.8 67.0 56.3 44 52 A K - 0 0 120 -2,-0.2 2,-0.2 -40,-0.0 -40,-0.1 -0.862 40.3-134.2-113.2 99.9 61.3 66.5 59.9 45 53 A I + 0 0 5 -2,-0.8 3,-0.1 1,-0.2 -38,-0.0 -0.316 28.5 176.6 -53.6 111.9 57.7 65.5 60.3 46 54 A K + 0 0 150 -2,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.515 57.8 15.4 -98.1 -6.2 56.5 67.5 63.2 47 55 A S > - 0 0 41 1,-0.2 4,-1.5 22,-0.0 -1,-0.1 -0.988 69.4-109.1-159.8 171.1 52.9 66.4 63.1 48 56 A G H >> S+ 0 0 0 -2,-0.3 4,-1.9 1,-0.2 3,-1.4 0.998 115.3 51.6 -61.0 -65.2 50.3 64.2 61.9 49 57 A A H 3> S+ 0 0 64 1,-0.3 4,-0.9 2,-0.2 -1,-0.2 0.753 105.1 58.0 -40.5 -38.4 48.7 66.6 59.6 50 58 A E H >4 S+ 0 0 42 1,-0.2 3,-0.6 2,-0.2 -1,-0.3 0.923 108.2 45.8 -64.4 -43.8 52.0 67.3 58.0 51 59 A A H X< S+ 0 0 0 -4,-1.5 3,-3.6 -3,-1.4 -2,-0.2 0.910 99.7 67.6 -63.3 -43.0 52.4 63.7 57.1 52 60 A K H 3< S+ 0 0 93 -4,-1.9 5,-0.3 1,-0.3 -1,-0.2 0.762 84.1 74.1 -44.5 -36.1 48.9 63.3 55.8 53 61 A K T << S+ 0 0 166 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.644 85.2 89.9 -55.6 -18.6 50.0 65.6 53.1 54 62 A L S X S- 0 0 31 -3,-3.6 3,-1.2 -4,-0.1 2,-0.3 -0.606 85.8-116.4 -88.3 150.2 51.7 62.6 51.8 55 63 A P T 3 S+ 0 0 98 0, 0.0 -18,-0.1 0, 0.0 3,-0.1 -0.548 106.0 37.2 -78.8 141.1 50.2 60.1 49.5 56 64 A G T 3 S+ 0 0 24 -2,-0.3 2,-0.8 1,-0.2 -22,-0.3 0.222 99.8 111.3 97.3 -16.7 49.8 56.7 51.0 57 65 A V < + 0 0 10 -3,-1.2 -1,-0.2 -5,-0.3 2,-0.1 -0.820 43.6 168.9-104.0 105.9 49.0 58.7 54.1 58 66 A G > - 0 0 27 -2,-0.8 4,-1.6 -3,-0.1 5,-0.1 -0.223 50.0 -85.1 -98.1-171.5 45.6 58.6 55.3 59 67 A T H > S+ 0 0 93 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.788 120.4 51.6 -65.7 -38.2 43.7 59.6 58.4 60 68 A K H > S+ 0 0 123 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.862 111.2 44.6 -72.4 -37.8 44.5 56.5 60.4 61 69 A I H > S+ 0 0 13 2,-0.2 4,-3.1 1,-0.2 -2,-0.2 0.854 110.1 56.2 -73.1 -40.5 48.2 56.5 60.0 62 70 A A H X S+ 0 0 6 -4,-1.6 4,-2.7 1,-0.2 -2,-0.2 0.897 104.9 54.0 -58.5 -36.6 48.2 60.2 60.6 63 71 A E H X S+ 0 0 120 -4,-1.4 4,-2.1 1,-0.2 -1,-0.2 0.939 109.0 48.0 -61.1 -45.1 46.5 59.4 63.9 64 72 A K H X S+ 0 0 36 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.924 109.3 52.4 -60.8 -48.1 49.1 57.0 64.8 65 73 A I H X S+ 0 0 0 -4,-3.1 4,-3.1 1,-0.2 5,-0.3 0.940 107.4 53.8 -56.8 -48.4 51.9 59.4 63.9 66 74 A D H X S+ 0 0 76 -4,-2.7 4,-3.4 1,-0.2 -1,-0.2 0.928 110.3 44.2 -51.1 -55.1 50.4 62.0 66.1 67 75 A E H X S+ 0 0 72 -4,-2.1 4,-2.7 1,-0.2 6,-0.4 0.856 114.2 50.8 -60.3 -37.1 50.2 59.8 69.2 68 76 A F H < S+ 0 0 53 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.963 112.9 44.3 -67.8 -44.4 53.6 58.5 68.6 69 77 A L H < S+ 0 0 61 -4,-3.1 -2,-0.2 -5,-0.2 -1,-0.2 0.963 116.6 47.8 -61.5 -50.3 55.1 62.0 68.2 70 78 A A H < S+ 0 0 84 -4,-3.4 2,-0.4 -5,-0.3 -2,-0.2 0.935 125.6 22.5 -54.4 -53.6 53.1 63.2 71.2 71 79 A T S < S- 0 0 65 -4,-2.7 2,-0.5 2,-0.3 -1,-0.2 -0.970 85.1-118.1-120.2 133.6 54.0 60.3 73.6 72 80 A G S S+ 0 0 70 -2,-0.4 2,-0.2 -3,-0.1 -4,-0.1 0.356 92.6 50.9 -53.6 11.3 57.1 58.1 73.1 73 81 A K - 0 0 90 -2,-0.5 -2,-0.3 -6,-0.4 2,-0.3 -0.625 69.8-133.3-134.3-166.1 54.9 55.2 72.6 74 82 A L > - 0 0 3 -2,-0.2 4,-3.1 1,-0.1 5,-0.1 -0.954 11.2-148.9-152.0 124.8 52.0 53.7 70.8 75 83 A R H > S+ 0 0 172 -2,-0.3 4,-4.1 2,-0.2 5,-0.2 0.984 101.0 44.6 -65.2 -50.6 49.2 51.8 72.6 76 84 A K H > S+ 0 0 80 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.911 116.1 49.2 -56.7 -43.2 48.3 49.5 69.8 77 85 A L H > S+ 0 0 2 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.940 114.3 45.5 -64.8 -40.1 51.9 49.0 69.4 78 86 A E H X S+ 0 0 73 -4,-3.1 4,-0.6 2,-0.2 3,-0.5 0.957 111.1 50.6 -64.4 -48.8 52.3 48.4 73.1 79 87 A K H >X S+ 0 0 133 -4,-4.1 4,-2.1 1,-0.2 3,-1.1 0.880 108.3 54.7 -52.0 -48.0 49.3 46.0 73.3 80 88 A I H 3< S+ 0 0 18 -4,-2.4 7,-0.2 1,-0.2 -1,-0.2 0.823 104.6 53.6 -55.2 -41.7 50.7 44.0 70.2 81 89 A R H 3< S+ 0 0 141 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.572 112.7 45.1 -73.3 -12.7 54.2 43.4 72.0 82 90 A Q H << S+ 0 0 141 -3,-1.1 -2,-0.2 -4,-0.6 -1,-0.2 0.909 87.0 103.8 -91.4 -54.6 52.4 42.0 75.0 83 91 A D X - 0 0 60 -4,-2.1 4,-2.3 1,-0.1 5,-0.2 0.099 60.1-150.7 -32.3 118.7 49.9 39.7 73.3 84 92 A D H > S+ 0 0 107 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.980 92.9 53.6 -61.5 -56.4 50.9 36.2 73.5 85 93 A T H > S+ 0 0 47 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.868 110.3 48.0 -45.9 -43.3 49.3 35.1 70.4 86 94 A S H > S+ 0 0 3 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.982 113.7 46.1 -64.1 -50.5 51.1 37.7 68.4 87 95 A S H X S+ 0 0 46 -4,-2.3 4,-1.4 -7,-0.2 -2,-0.2 0.863 110.3 56.3 -59.3 -33.9 54.5 36.9 70.0 88 96 A S H >X S+ 0 0 18 -4,-3.1 4,-2.6 -5,-0.2 3,-0.8 0.973 105.4 48.5 -64.2 -48.5 53.8 33.3 69.4 89 97 A I H 3X S+ 0 0 4 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.887 108.2 55.9 -59.0 -38.2 53.3 33.6 65.8 90 98 A N H 3< S+ 0 0 73 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.813 112.3 43.8 -64.3 -26.1 56.5 35.7 65.5 91 99 A F H X< S+ 0 0 57 -4,-1.4 3,-2.0 -3,-0.8 4,-0.3 0.880 106.9 54.4 -81.1 -51.1 58.4 33.0 67.1 92 100 A L H >< S+ 0 0 1 -4,-2.6 3,-2.7 1,-0.3 6,-0.2 0.931 100.1 64.5 -52.9 -45.8 57.1 29.9 65.3 93 101 A T T 3< S+ 0 0 44 -4,-1.6 -1,-0.3 1,-0.3 5,-0.2 0.674 84.2 76.4 -50.2 -24.4 57.9 31.6 62.1 94 102 A R T < S+ 0 0 112 -3,-2.0 2,-0.4 -5,-0.1 -1,-0.3 0.726 75.4 91.5 -65.5 -22.7 61.5 31.4 63.1 95 103 A V S X S- 0 0 3 -3,-2.7 3,-2.8 -4,-0.3 37,-0.1 -0.639 91.3-113.6 -78.7 129.1 61.5 27.8 62.2 96 104 A S T 3 S+ 0 0 40 -2,-0.4 35,-0.3 35,-0.3 36,-0.1 -0.417 106.7 28.7 -58.7 129.2 62.5 27.2 58.6 97 105 A G T 3 S+ 0 0 28 1,-0.3 2,-0.7 -4,-0.2 -1,-0.3 0.066 96.9 104.3 103.7 -23.6 59.5 25.8 57.0 98 106 A I < + 0 0 8 -3,-2.8 -1,-0.3 -6,-0.2 26,-0.0 -0.826 46.2 176.8 -99.3 125.4 57.1 27.6 59.3 99 107 A G > - 0 0 27 -2,-0.7 4,-2.7 -3,-0.1 5,-0.1 -0.511 47.9 -92.0-107.9-178.2 55.4 30.5 57.7 100 108 A P H > S+ 0 0 42 0, 0.0 4,-3.2 0, 0.0 5,-0.1 0.885 123.2 59.0 -63.2 -41.4 52.7 32.7 59.2 101 109 A S H > S+ 0 0 87 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.940 114.5 34.5 -52.2 -55.7 50.0 30.7 57.8 102 110 A A H > S+ 0 0 18 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.797 110.6 65.5 -67.8 -35.2 51.2 27.6 59.6 103 111 A A H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 5,-0.3 0.934 103.8 48.1 -55.7 -43.8 52.3 29.7 62.5 104 112 A R H X S+ 0 0 53 -4,-3.2 4,-3.0 1,-0.2 5,-0.2 0.981 109.3 49.7 -59.8 -58.7 48.6 30.5 63.0 105 113 A K H X S+ 0 0 99 -4,-1.6 4,-1.7 1,-0.2 6,-0.2 0.888 111.7 50.0 -48.4 -44.7 47.3 26.9 62.8 106 114 A F H X>S+ 0 0 0 -4,-2.8 5,-3.4 1,-0.2 4,-0.6 0.962 112.0 46.5 -61.9 -47.1 49.9 25.7 65.3 107 115 A V H ><5S+ 0 0 3 -4,-2.1 3,-0.8 -5,-0.3 -1,-0.2 0.888 107.9 57.1 -62.7 -35.3 49.1 28.4 67.8 108 116 A D H 3<5S+ 0 0 120 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.866 108.6 45.1 -66.6 -28.7 45.6 27.8 67.4 109 117 A E H 3<5S- 0 0 111 -4,-1.7 -1,-0.3 -3,-0.4 -2,-0.2 0.455 128.3-101.2 -88.6 -1.9 46.1 24.2 68.3 110 118 A G T <<5S+ 0 0 35 -3,-0.8 2,-1.1 -4,-0.6 -3,-0.3 0.563 76.3 138.0 99.1 7.4 48.2 25.4 71.1 111 119 A I < + 0 0 5 -5,-3.4 -1,-0.3 -6,-0.2 -2,-0.1 -0.788 14.9 145.8 -89.3 108.3 51.7 24.8 69.8 112 120 A K + 0 0 72 -2,-1.1 2,-0.2 -3,-0.1 -1,-0.2 0.556 52.6 38.1-118.0 -14.3 53.4 27.9 70.9 113 121 A T S > S- 0 0 58 -3,-0.2 4,-2.6 1,-0.1 5,-0.1 -0.647 84.9 -95.3-129.8-173.3 56.9 26.9 71.7 114 122 A L H > S+ 0 0 36 2,-0.2 4,-2.8 -2,-0.2 5,-0.2 0.903 125.1 49.7 -67.3 -43.4 59.9 24.7 70.8 115 123 A E H > S+ 0 0 129 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.941 107.0 55.7 -60.6 -45.3 58.8 22.2 73.2 116 124 A D H > S+ 0 0 47 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.939 109.2 46.7 -52.4 -53.6 55.4 22.3 71.8 117 125 A L H < S+ 0 0 2 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.916 111.0 50.0 -59.9 -44.0 56.7 21.5 68.4 118 126 A R H >< S+ 0 0 125 -4,-2.8 3,-2.1 1,-0.3 -1,-0.2 0.943 109.5 53.6 -58.0 -45.3 58.9 18.6 69.6 119 127 A K H 3< S+ 0 0 160 -4,-3.3 3,-0.3 1,-0.3 -1,-0.3 0.835 117.9 36.6 -58.5 -32.3 55.9 17.2 71.4 120 128 A N T >< + 0 0 43 -4,-1.8 3,-1.9 -5,-0.3 -1,-0.3 0.055 68.3 139.2-115.0 38.8 54.1 17.4 68.2 121 129 A E G X + 0 0 88 -3,-2.1 3,-1.2 1,-0.3 -1,-0.2 0.693 65.7 74.2 -48.6 -20.3 56.7 16.5 65.8 122 130 A D G 3 S+ 0 0 118 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.952 90.4 55.8 -58.5 -49.3 54.0 14.5 64.2 123 131 A K G < S+ 0 0 91 -3,-1.9 2,-0.4 -6,-0.1 -1,-0.2 0.418 92.8 87.5 -64.6 -0.3 52.2 17.7 62.8 124 132 A L S < S- 0 0 4 -3,-1.2 2,-0.0 -4,-0.3 -26,-0.0 -0.836 70.6-134.2-106.7 148.3 55.2 19.0 61.0 125 133 A N > - 0 0 82 -2,-0.4 4,-2.6 -28,-0.1 5,-0.2 -0.223 39.4 -86.4 -83.9 178.3 56.3 18.2 57.6 126 134 A H H > S+ 0 0 101 2,-0.2 4,-3.3 1,-0.2 5,-0.2 0.916 126.0 42.4 -48.5 -62.3 59.9 17.2 56.5 127 135 A H H > S+ 0 0 41 1,-0.3 4,-4.6 2,-0.2 5,-0.3 0.965 117.4 49.7 -49.6 -57.5 61.4 20.7 55.9 128 136 A Q H > S+ 0 0 15 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.825 110.7 50.3 -50.6 -37.5 59.6 21.8 59.1 129 137 A R H X S+ 0 0 98 -4,-2.6 4,-2.4 -3,-0.2 -1,-0.2 0.966 113.1 44.0 -69.5 -48.9 61.1 18.8 60.9 130 138 A I H X S+ 0 0 8 -4,-3.3 4,-2.8 1,-0.2 -2,-0.2 0.933 110.2 57.8 -58.8 -44.8 64.5 19.5 59.7 131 139 A G H < S+ 0 0 1 -4,-4.6 -35,-0.3 -35,-0.3 -1,-0.2 0.884 109.9 44.7 -51.0 -42.0 63.9 23.2 60.5 132 140 A L H >< S+ 0 0 9 -4,-2.0 3,-1.2 -5,-0.3 -1,-0.2 0.886 109.0 54.2 -70.6 -40.6 63.1 22.2 64.0 133 141 A K H 3< S+ 0 0 127 -4,-2.4 3,-0.3 1,-0.3 -2,-0.2 0.924 117.9 35.3 -60.9 -49.5 66.0 19.8 64.5 134 142 A Y T 3X S+ 0 0 19 -4,-2.8 4,-3.2 1,-0.2 -1,-0.3 -0.026 77.5 132.2 -97.7 34.2 68.5 22.5 63.4 135 143 A F H <> S+ 0 0 21 -3,-1.2 4,-0.8 2,-0.2 -1,-0.2 0.912 78.4 37.2 -45.3 -58.7 66.8 25.4 65.0 136 144 A G H >> S+ 0 0 37 -3,-0.3 3,-2.5 2,-0.2 4,-0.8 0.974 116.1 50.7 -59.3 -66.2 69.9 26.8 66.7 137 145 A D H >4 S+ 0 0 32 1,-0.3 3,-1.5 2,-0.2 -2,-0.2 0.871 106.2 60.6 -39.9 -48.4 72.4 25.9 63.9 138 146 A F H 3< S+ 0 0 41 -4,-3.2 -1,-0.3 1,-0.3 -2,-0.2 0.752 103.0 47.8 -51.2 -34.2 70.1 27.6 61.5 139 147 A E H << S+ 0 0 103 -3,-2.5 -1,-0.3 -4,-0.8 2,-0.2 0.577 88.9 100.2 -83.9 -17.3 70.3 30.9 63.2 140 148 A K S << S- 0 0 106 -3,-1.5 -4,-0.0 -4,-0.8 0, 0.0 -0.508 73.4-125.4 -73.3 135.4 74.1 31.0 63.5 141 149 A R - 0 0 145 -2,-0.2 40,-0.2 1,-0.1 -1,-0.1 -0.205 25.7-109.7 -72.2 173.4 75.9 33.1 61.0 142 150 A I E -A 180 0A 1 38,-4.7 38,-3.0 40,-0.1 2,-0.2 -0.920 19.3-139.0-113.7 116.2 78.6 31.6 58.9 143 151 A P E >> -A 179 0A 40 0, 0.0 3,-3.4 0, 0.0 4,-1.7 -0.492 15.5-135.8 -67.3 129.9 82.3 32.6 59.4 144 152 A R H 3> S+ 0 0 64 34,-2.6 4,-2.5 1,-0.3 5,-0.3 0.807 106.1 71.0 -56.7 -27.5 83.9 32.9 56.1 145 153 A E H 34 S+ 0 0 123 33,-0.3 -1,-0.3 1,-0.2 4,-0.3 0.723 106.5 39.9 -57.2 -21.8 86.8 31.0 57.6 146 154 A E H X> S+ 0 0 27 -3,-3.4 4,-2.0 2,-0.1 3,-0.9 0.850 109.1 59.3 -85.7 -51.5 84.2 28.2 57.3 147 155 A M H 3X S+ 0 0 2 -4,-1.7 4,-3.6 1,-0.3 5,-0.3 0.814 102.2 54.3 -42.6 -47.3 82.8 29.2 54.0 148 156 A L H 3X S+ 0 0 75 -4,-2.5 4,-1.6 2,-0.2 -1,-0.3 0.823 106.8 50.8 -62.4 -39.1 86.3 28.8 52.3 149 157 A Q H <> S+ 0 0 69 -3,-0.9 4,-1.1 -4,-0.3 -2,-0.2 0.933 116.1 42.3 -65.5 -42.9 86.6 25.3 53.7 150 158 A M H X S+ 0 0 1 -4,-2.0 4,-2.9 2,-0.3 5,-0.3 0.858 112.4 51.1 -66.1 -46.9 83.1 24.5 52.2 151 159 A Q H X S+ 0 0 56 -4,-3.6 4,-2.5 1,-0.3 5,-0.2 0.922 109.6 54.1 -59.9 -39.2 83.6 26.2 49.0 152 160 A D H X S+ 0 0 86 -4,-1.6 4,-1.4 -5,-0.3 -1,-0.3 0.881 110.2 47.7 -62.7 -36.6 86.7 24.2 48.9 153 161 A I H X S+ 0 0 42 -4,-1.1 4,-1.7 2,-0.2 -2,-0.2 0.991 111.5 44.1 -69.4 -53.7 84.8 21.2 49.3 154 162 A V H X S+ 0 0 2 -4,-2.9 4,-2.4 1,-0.2 5,-0.3 0.849 110.3 56.9 -56.9 -42.6 82.1 21.7 46.9 155 163 A L H X S+ 0 0 51 -4,-2.5 4,-1.9 -5,-0.3 -1,-0.2 0.911 105.4 49.9 -62.1 -41.2 84.4 22.8 44.2 156 164 A N H X S+ 0 0 87 -4,-1.4 4,-2.3 -5,-0.2 -1,-0.2 0.841 111.2 48.4 -67.4 -33.2 86.5 19.7 44.4 157 165 A E H X S+ 0 0 26 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.979 109.6 49.7 -72.3 -49.7 83.7 17.4 44.1 158 166 A V H X S+ 0 0 5 -4,-2.4 4,-2.4 1,-0.2 7,-0.3 0.882 111.4 53.6 -52.6 -38.8 82.0 19.1 41.2 159 167 A K H < S+ 0 0 142 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.989 106.2 48.7 -60.5 -58.8 85.3 19.0 39.5 160 168 A K H < S+ 0 0 132 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.785 112.1 52.9 -50.6 -32.0 85.8 15.3 40.0 161 169 A V H < S- 0 0 48 -4,-2.0 2,-0.4 1,-0.3 -1,-0.2 0.959 130.8 -8.0 -72.0 -52.8 82.3 14.7 38.6 162 170 A D >< - 0 0 52 -4,-2.4 3,-1.7 -5,-0.2 -1,-0.3 -0.935 55.2-149.0-150.8 124.1 82.5 16.6 35.4 163 171 A S T 3 S+ 0 0 76 -2,-0.4 -1,-0.1 1,-0.3 -3,-0.1 0.726 96.6 63.4 -63.7 -25.9 85.3 18.7 34.4 164 172 A E T 3 S+ 0 0 106 -5,-0.1 -1,-0.3 -3,-0.1 -5,-0.1 0.424 77.0 115.5 -80.5 2.2 83.0 20.9 32.5 165 173 A Y < - 0 0 19 -3,-1.7 2,-0.4 -7,-0.3 24,-0.2 -0.403 50.8-157.1 -69.6 160.3 81.1 22.0 35.5 166 174 A I E +B 188 0B 49 22,-1.7 22,-1.7 2,-0.0 2,-0.4 -0.948 14.0 179.9-139.5 109.0 81.2 25.6 36.5 167 175 A A E -B 187 0B 23 -2,-0.4 2,-0.4 20,-0.2 20,-0.2 -0.914 4.5-177.3-115.1 142.4 80.4 26.4 40.0 168 176 A T E -B 186 0B 29 18,-1.8 18,-3.7 -2,-0.4 2,-1.4 -0.994 22.1-142.6-139.3 129.8 80.3 29.8 41.7 169 177 A V E +B 185 0B 7 -2,-0.4 16,-0.2 16,-0.2 -2,-0.0 -0.733 31.9 179.9 -96.0 98.1 79.7 30.7 45.2 170 178 A C + 0 0 2 -2,-1.4 14,-0.4 14,-1.3 3,-0.3 0.053 31.6 72.9 -78.4-165.7 77.7 33.8 45.0 171 179 A G S > S- 0 0 15 1,-0.2 4,-1.0 2,-0.2 3,-0.2 -0.531 104.8 -39.2 97.3-165.1 76.4 35.8 47.9 172 180 A S T 4 S+ 0 0 28 2,-0.2 -1,-0.2 1,-0.2 8,-0.1 0.821 133.6 65.7 -68.6 -32.0 78.1 38.1 50.4 173 181 A F T >4 S+ 0 0 13 -3,-0.3 3,-0.9 1,-0.3 -1,-0.2 0.899 102.1 47.3 -51.1 -45.5 80.9 35.6 50.5 174 182 A R T 34 S+ 0 0 55 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.2 0.789 110.0 55.5 -65.0 -35.1 81.4 36.6 46.9 175 183 A R T 3< S- 0 0 65 -4,-1.0 2,-1.5 147,-0.1 -1,-0.3 -0.123 123.1 -97.1 -91.3 34.0 81.2 40.3 48.1 176 184 A G < + 0 0 35 -3,-0.9 147,-0.1 1,-0.2 -4,-0.1 -0.575 65.8 164.3 91.3 -76.6 84.0 40.1 50.8 177 185 A A - 0 0 28 -2,-1.5 -1,-0.2 146,-0.2 -33,-0.1 0.832 40.6-136.2 24.0 120.4 81.6 39.6 53.8 178 186 A E S S+ 0 0 146 1,-0.1 -34,-2.6 -35,-0.1 -33,-0.3 0.843 85.5 4.0 -67.0 -28.3 83.0 38.4 57.1 179 187 A S E -A 143 0A 36 -36,-0.3 2,-0.3 -35,-0.1 -1,-0.1 -0.977 68.9-155.3-148.5 160.2 80.3 36.0 57.7 180 188 A S E -A 142 0A 2 -38,-3.0 -38,-4.7 -2,-0.3 3,-0.1 -0.860 18.7-135.5-135.8 172.6 77.3 34.8 55.8 181 189 A G S S- 0 0 29 1,-0.3 65,-0.4 -2,-0.3 2,-0.3 0.706 81.6 -2.9 -98.4 -27.7 74.0 33.2 56.5 182 190 A D S S- 0 0 74 -40,-0.1 2,-0.7 63,-0.1 -1,-0.3 -0.981 72.3-100.8-160.1 160.4 73.7 30.5 53.9 183 191 A M E - c 0 247B 2 63,-2.0 65,-3.0 -2,-0.3 2,-0.8 -0.776 29.1-169.1 -99.6 106.8 75.7 29.0 50.9 184 192 A D E - c 0 248B 27 -2,-0.7 -14,-1.3 -14,-0.4 2,-0.6 -0.774 4.8-174.5 -91.7 110.9 74.5 29.9 47.4 185 193 A V E -Bc 169 249B 2 63,-2.9 65,-1.1 -2,-0.8 2,-0.6 -0.867 9.0-157.7-107.9 120.7 76.1 27.9 44.7 186 194 A L E -Bc 168 250B 1 -18,-3.7 -18,-1.8 -2,-0.6 2,-0.4 -0.796 17.9-170.2 -97.1 130.0 75.4 28.8 41.1 187 195 A L E +Bc 167 251B 3 63,-3.0 65,-1.1 -2,-0.6 2,-0.3 -0.931 15.7 155.8-125.6 146.9 75.9 26.1 38.7 188 196 A T E -Bc 166 252B 0 -22,-1.7 -22,-1.7 -2,-0.4 3,-0.1 -0.927 16.5-159.7-149.8 171.1 76.1 25.6 34.9 189 197 A H E > - c 0 253B 15 63,-0.7 3,-1.4 3,-0.4 65,-0.8 -0.975 29.8-120.1-153.2 153.6 77.4 23.3 32.4 190 198 A P T 3 S+ 0 0 61 0, 0.0 65,-0.1 0, 0.0 64,-0.1 0.897 112.0 63.4 -62.6 -42.2 78.2 23.7 28.7 191 199 A S T 3 S+ 0 0 60 1,-0.1 2,-0.4 -3,-0.1 11,-0.1 0.392 98.3 72.3 -63.6 3.9 75.9 20.9 27.9 192 200 A F < + 0 0 12 -3,-1.4 62,-4.4 60,-0.1 -3,-0.4 -0.937 59.5 133.3-134.0 119.0 73.0 23.0 29.3 193 201 A T - 0 0 36 -2,-0.4 3,-0.4 60,-0.3 5,-0.1 -1.000 62.8 -67.9-162.8 162.7 71.3 26.1 27.9 194 202 A S S S+ 0 0 63 -2,-0.3 -1,-0.0 1,-0.3 -2,-0.0 0.436 130.7 21.3 -3.5 -62.9 68.2 28.2 26.9 195 203 A E S S+ 0 0 163 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.857 94.3 108.4 -83.7 -50.9 67.1 25.8 24.2 196 204 A S S S- 0 0 38 -3,-0.4 2,-0.7 1,-0.2 -3,-0.1 -0.022 78.5-123.0 -34.8 108.4 68.9 22.5 25.3 197 205 A T - 0 0 134 1,-0.1 -1,-0.2 -5,-0.1 -2,-0.1 -0.546 53.7 -63.6 -71.5 115.4 66.0 20.6 26.4 198 206 A K - 0 0 95 -2,-0.7 -5,-0.1 1,-0.1 -1,-0.1 0.683 36.9-165.9 29.4 171.4 66.8 19.7 30.0 199 207 A Q > + 0 0 76 25,-0.2 4,-0.5 -7,-0.1 -1,-0.1 -0.329 9.9 173.0 172.7 88.8 69.3 17.7 31.8 200 208 A P H >> S+ 0 0 46 0, 0.0 4,-2.8 0, 0.0 3,-1.4 0.865 78.1 66.9 -73.5 -38.5 68.4 16.9 35.4 201 209 A K H 3> S+ 0 0 107 1,-0.3 4,-4.9 2,-0.2 5,-0.5 0.843 89.1 72.9 -48.1 -37.5 71.3 14.6 36.0 202 210 A L H 34 S+ 0 0 3 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.859 111.5 23.8 -43.9 -54.2 73.2 17.7 35.6 203 211 A L H XX S+ 0 0 0 -3,-1.4 4,-1.7 -4,-0.5 3,-0.6 0.926 124.0 52.8 -81.4 -48.9 72.0 18.9 38.9 204 212 A H H 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