==== 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 7ICE . 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) . 17936.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 69.1 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 . 1 0.3 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 . 21 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 124 37.9 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 1 2 1 1 3 2 0 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 0 220 0, 0.0 38,-0.1 0, 0.0 39,-0.1 0.000 360.0 360.0 360.0 -10.8 67.3 58.1 57.0 2 10 A T + 0 0 119 37,-0.1 4,-0.1 3,-0.0 37,-0.0 0.113 360.0 79.9-175.4 4.8 67.0 59.0 60.7 3 11 A L S S+ 0 0 55 36,-0.1 42,-0.3 38,-0.1 4,-0.1 0.692 110.6 20.9 -97.6 -20.9 64.8 62.0 60.5 4 12 A N S > S+ 0 0 11 35,-0.1 4,-2.6 40,-0.1 5,-0.2 0.144 91.4 126.5-132.1 19.0 61.7 60.1 60.2 5 13 A G H > S+ 0 0 22 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.813 70.3 43.0 -42.9 -59.8 63.0 56.9 61.7 6 14 A G H > S+ 0 0 36 2,-0.2 4,-4.3 1,-0.2 5,-0.3 0.949 114.7 53.1 -60.9 -45.0 60.6 56.0 64.5 7 15 A I H > S+ 0 0 7 1,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.908 112.9 43.0 -54.2 -47.2 57.8 56.9 62.3 8 16 A T H X S+ 0 0 19 -4,-2.6 4,-1.6 1,-0.2 -1,-0.3 0.850 116.0 50.2 -68.8 -34.9 59.1 54.6 59.7 9 17 A D H X S+ 0 0 102 -4,-3.0 4,-2.2 -5,-0.2 -2,-0.2 0.909 109.4 46.7 -71.5 -40.6 59.8 52.0 62.3 10 18 A M H X S+ 0 0 5 -4,-4.3 4,-2.8 1,-0.2 5,-0.2 0.948 110.9 55.6 -63.4 -43.7 56.5 52.0 64.1 11 19 A L H X S+ 0 0 0 -4,-1.9 4,-2.8 -5,-0.3 -1,-0.2 0.839 106.9 50.0 -52.5 -42.8 54.8 51.8 60.6 12 20 A T H X S+ 0 0 58 -4,-1.6 4,-3.1 2,-0.2 5,-0.3 0.921 108.6 50.8 -67.0 -43.6 56.9 48.8 59.9 13 21 A E H X S+ 0 0 74 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.962 115.0 45.9 -54.4 -50.6 55.9 47.0 63.2 14 22 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.919 112.7 48.4 -56.1 -51.1 52.3 47.8 62.4 15 23 A A H X S+ 0 0 4 -4,-2.8 4,-1.6 1,-0.2 3,-0.2 0.978 112.4 49.2 -55.2 -57.3 52.6 46.6 58.8 16 24 A N H X S+ 0 0 80 -4,-3.1 4,-2.3 1,-0.3 5,-0.3 0.833 108.3 53.0 -51.1 -42.7 54.3 43.5 59.8 17 25 A F H X>S+ 0 0 37 -4,-2.6 4,-2.6 -5,-0.3 5,-1.3 0.946 103.6 56.4 -62.4 -45.9 51.8 42.7 62.3 18 26 A E H <5S+ 0 0 7 -4,-2.3 6,-0.3 -3,-0.2 -2,-0.2 0.887 113.3 40.4 -46.5 -52.1 48.9 43.1 59.9 19 27 A K H <5S+ 0 0 83 -4,-1.6 -1,-0.2 5,-0.2 -2,-0.2 0.873 121.4 38.8 -66.1 -49.9 50.2 40.6 57.6 20 28 A N H <5S+ 0 0 24 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.882 130.9 20.3 -73.6 -46.6 51.5 37.9 60.1 21 29 A V T <5S+ 0 0 32 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.1 0.885 129.7 38.0 -89.7 -54.5 48.9 37.9 62.9 22 30 A S S + 0 0 27 -6,-0.3 4,-5.1 1,-0.2 5,-0.3 -0.028 8.5 155.8 -26.2 44.8 45.5 42.2 56.7 25 33 A I H > S+ 0 0 89 -2,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.817 76.9 49.9 -49.8 -35.8 47.4 42.2 53.4 26 34 A H H > S+ 0 0 151 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.997 118.0 37.3 -65.0 -56.7 45.7 45.5 52.5 27 35 A K H > S+ 0 0 115 2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.862 116.4 54.4 -55.9 -47.3 46.4 47.2 55.6 28 36 A Y H X S+ 0 0 28 -4,-5.1 4,-1.3 1,-0.3 -1,-0.2 0.943 108.9 45.9 -56.0 -50.2 49.6 45.6 55.8 29 37 A N H X S+ 0 0 81 -4,-2.3 4,-1.5 -5,-0.3 -1,-0.3 0.825 107.1 63.7 -62.3 -29.7 50.5 46.8 52.4 30 38 A A H >X S+ 0 0 32 -4,-1.7 4,-1.7 1,-0.2 3,-0.6 0.980 99.1 49.7 -60.2 -55.1 49.1 50.2 53.6 31 39 A Y H 3X S+ 0 0 15 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.815 107.1 63.1 -51.8 -33.8 51.8 50.7 56.3 32 40 A R H 3X S+ 0 0 145 -4,-1.3 4,-2.3 -5,-0.2 -1,-0.2 0.884 101.7 40.1 -64.0 -47.9 54.4 49.9 53.7 33 41 A K H X S+ 0 0 30 -4,-3.4 4,-2.1 2,-0.2 3,-0.9 0.949 115.5 46.3 -70.8 -47.2 57.2 57.8 51.4 38 46 A I H 3< S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.864 109.1 62.6 -61.5 -31.2 57.8 59.3 54.8 39 47 A A H 3< S+ 0 0 45 -4,-1.9 -1,-0.3 -5,-0.4 -2,-0.2 0.789 106.1 41.6 -61.3 -32.4 61.1 57.6 54.4 40 48 A K H << S+ 0 0 176 -3,-0.9 -1,-0.2 -4,-0.9 -2,-0.2 0.845 91.0 117.7 -82.1 -35.4 62.0 59.6 51.4 41 49 A Y < - 0 0 41 -4,-2.1 4,-0.1 1,-0.1 -38,-0.1 -0.146 59.0-144.2 -51.6 120.0 60.6 62.8 52.8 42 50 A P + 0 0 83 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.154 68.4 54.8 -59.6 -7.9 63.0 65.5 53.4 43 51 A H S S- 0 0 116 -39,-0.0 2,-0.8 0, 0.0 -40,-0.0 -0.767 88.6 -88.3-132.7-177.9 61.9 67.2 56.5 44 52 A K - 0 0 118 -2,-0.2 2,-0.7 -40,-0.0 -40,-0.1 -0.798 41.6-131.4 -91.8 117.1 61.1 66.4 60.1 45 53 A I - 0 0 7 -2,-0.8 3,-0.1 -42,-0.3 -38,-0.1 -0.551 28.5-179.5 -68.0 112.2 57.5 65.5 60.3 46 54 A K + 0 0 158 -2,-0.7 2,-0.3 1,-0.2 -1,-0.2 0.416 59.4 10.2 -93.3 -0.6 56.3 67.6 63.1 47 55 A S > - 0 0 39 1,-0.2 4,-1.7 -3,-0.0 3,-0.4 -0.986 68.7-108.2-171.6 161.7 52.8 66.4 63.0 48 56 A G H >> S+ 0 0 0 -2,-0.3 4,-2.5 1,-0.2 3,-1.0 0.977 114.9 54.8 -57.2 -57.6 50.2 64.1 61.8 49 57 A A H 3> S+ 0 0 67 1,-0.3 4,-1.0 2,-0.2 -1,-0.2 0.762 106.4 53.3 -45.3 -34.7 48.5 66.6 59.6 50 58 A E H 34 S+ 0 0 45 -3,-0.4 -1,-0.3 2,-0.2 -2,-0.2 0.843 109.5 48.1 -71.3 -39.2 51.8 67.3 57.9 51 59 A A H X< S+ 0 0 0 -4,-1.7 3,-3.7 -3,-1.0 -2,-0.2 0.940 101.7 62.9 -66.6 -45.2 52.2 63.7 57.2 52 60 A K H 3< S+ 0 0 94 -4,-2.5 5,-0.2 1,-0.3 -1,-0.2 0.824 89.3 72.1 -44.4 -39.6 48.7 63.4 55.8 53 61 A K T 3< S+ 0 0 168 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.699 86.1 82.5 -52.9 -22.7 49.7 65.7 53.2 54 62 A L S X S- 0 0 32 -3,-3.7 3,-0.6 -4,-0.2 2,-0.2 -0.503 91.9-103.5 -85.7 162.4 51.7 62.9 51.8 55 63 A P T 3 S+ 0 0 96 0, 0.0 3,-0.1 0, 0.0 -18,-0.1 -0.558 108.9 31.4 -80.1 145.2 50.3 60.2 49.5 56 64 A G T 3 S+ 0 0 29 1,-0.2 2,-0.9 -2,-0.2 -22,-0.2 0.152 98.9 115.8 90.2 -20.0 49.6 56.8 51.2 57 65 A V < + 0 0 10 -3,-0.6 -1,-0.2 -5,-0.2 2,-0.1 -0.782 41.4 163.3 -92.7 106.1 49.0 59.0 54.1 58 66 A G > - 0 0 29 -2,-0.9 4,-1.7 -3,-0.1 5,-0.1 -0.278 52.7 -83.8-104.6-171.4 45.6 58.8 55.2 59 67 A T H > S+ 0 0 85 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.892 119.3 52.9 -65.0 -46.8 43.7 59.7 58.3 60 68 A K H > S+ 0 0 122 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.903 113.2 42.6 -57.9 -47.9 44.5 56.5 60.4 61 69 A I H > S+ 0 0 13 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.891 110.3 56.6 -66.4 -43.3 48.1 56.7 59.9 62 70 A A H X S+ 0 0 7 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.924 106.9 51.6 -55.4 -42.2 48.1 60.4 60.5 63 71 A E H X S+ 0 0 123 -4,-2.5 4,-2.2 1,-0.2 5,-0.3 0.929 109.5 49.5 -59.8 -43.8 46.4 59.6 63.8 64 72 A K H X S+ 0 0 40 -4,-1.8 4,-2.1 1,-0.2 5,-0.3 0.939 107.6 52.0 -62.1 -46.8 49.0 57.2 64.7 65 73 A I H X S+ 0 0 0 -4,-3.2 4,-2.8 1,-0.2 5,-0.3 0.904 108.0 55.1 -58.2 -40.0 51.9 59.5 63.9 66 74 A D H X S+ 0 0 74 -4,-2.4 4,-4.6 -5,-0.2 -2,-0.2 0.978 107.8 45.3 -56.5 -60.3 50.3 62.1 66.1 67 75 A E H X S+ 0 0 72 -4,-2.2 4,-2.5 1,-0.3 6,-0.5 0.817 115.2 49.4 -53.4 -35.0 50.1 59.9 69.2 68 76 A F H < S+ 0 0 52 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.934 115.0 41.5 -75.5 -40.1 53.5 58.7 68.7 69 77 A L H < S+ 0 0 60 -4,-2.8 -2,-0.2 -5,-0.3 -3,-0.2 0.978 115.8 52.0 -66.8 -48.5 54.9 62.2 68.2 70 78 A A H < S+ 0 0 85 -4,-4.6 2,-0.3 -5,-0.3 -2,-0.2 0.894 127.9 12.7 -49.3 -49.6 52.7 63.4 71.1 71 79 A T S < S- 0 0 70 -4,-2.5 2,-1.2 2,-0.4 -1,-0.2 -0.986 87.4-104.5-132.9 140.8 54.0 60.5 73.4 72 80 A G S S+ 0 0 71 -2,-0.3 2,-0.3 -3,-0.1 -4,-0.1 0.417 96.6 38.6 -46.8 8.6 57.1 58.2 73.0 73 81 A K - 0 0 84 -2,-1.2 -2,-0.4 -6,-0.5 2,-0.4 -0.923 68.7-123.0-153.5-178.1 54.7 55.4 72.2 74 82 A L > - 0 0 1 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.995 17.7-144.2-128.9 126.7 51.7 53.9 70.6 75 83 A R H > S+ 0 0 171 -2,-0.4 4,-3.7 1,-0.2 5,-0.2 0.941 102.8 48.1 -60.3 -44.7 49.0 52.0 72.6 76 84 A K H > S+ 0 0 80 2,-0.3 4,-2.9 1,-0.3 -1,-0.2 0.909 110.6 50.3 -60.0 -43.9 48.4 49.5 69.8 77 85 A L H > S+ 0 0 3 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.908 114.7 47.2 -62.0 -37.8 52.0 48.9 69.4 78 86 A E H X S+ 0 0 77 -4,-2.2 4,-0.7 2,-0.2 -2,-0.3 0.929 109.9 49.2 -69.2 -43.3 52.0 48.4 73.1 79 87 A K H X S+ 0 0 132 -4,-3.7 4,-1.7 1,-0.2 3,-0.5 0.919 114.0 47.9 -60.9 -43.8 49.0 46.1 73.1 80 88 A I H < S+ 0 0 22 -4,-2.9 7,-0.2 1,-0.2 -2,-0.2 0.853 104.8 56.8 -64.8 -43.2 50.6 43.9 70.3 81 89 A R H < S+ 0 0 140 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.663 112.8 44.9 -65.4 -18.7 54.2 43.5 71.8 82 90 A Q H < S+ 0 0 143 -4,-0.7 -2,-0.2 -3,-0.5 -1,-0.2 0.956 86.9 102.0 -82.7 -67.2 52.5 42.1 74.9 83 91 A D X - 0 0 67 -4,-1.7 4,-2.3 -5,-0.1 5,-0.2 0.174 59.6-149.2 -27.6 118.5 50.0 39.7 73.5 84 92 A D H > S+ 0 0 99 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.933 93.0 54.9 -61.8 -52.5 50.9 36.2 73.6 85 93 A T H > S+ 0 0 49 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.895 111.9 47.1 -50.3 -40.2 49.1 35.0 70.5 86 94 A S H > S+ 0 0 3 1,-0.2 4,-1.7 2,-0.2 3,-0.4 0.982 111.9 49.6 -65.2 -51.0 50.9 37.6 68.5 87 95 A S H X S+ 0 0 48 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.866 105.5 58.3 -54.6 -40.9 54.3 36.8 70.0 88 96 A S H X S+ 0 0 11 -4,-3.0 4,-3.4 1,-0.2 3,-0.3 0.906 104.1 50.2 -58.9 -42.0 53.8 33.1 69.3 89 97 A I H X S+ 0 0 5 -4,-1.5 4,-1.5 -3,-0.4 -1,-0.2 0.870 107.1 52.9 -65.0 -40.1 53.4 33.7 65.7 90 98 A N H < S+ 0 0 71 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.751 117.0 44.1 -67.4 -17.9 56.5 35.8 65.4 91 99 A F H >< S+ 0 0 58 -4,-1.2 3,-2.7 -3,-0.3 4,-0.2 0.917 108.4 48.6 -87.6 -58.0 58.2 33.0 67.1 92 100 A L H >< S+ 0 0 0 -4,-3.4 3,-2.4 1,-0.3 6,-0.2 0.871 104.8 66.3 -51.5 -37.0 57.0 29.8 65.4 93 101 A T T 3< S+ 0 0 41 -4,-1.5 -1,-0.3 -5,-0.3 5,-0.2 0.685 81.5 74.0 -59.3 -21.7 57.7 31.5 62.2 94 102 A R T < S+ 0 0 115 -3,-2.7 2,-0.4 -5,-0.1 -1,-0.3 0.635 77.6 100.0 -71.8 -8.8 61.4 31.5 63.0 95 103 A V S X S- 0 0 2 -3,-2.4 3,-2.5 -4,-0.2 2,-0.8 -0.621 87.7-116.1 -78.9 130.3 61.2 27.9 62.2 96 104 A S T 3 S+ 0 0 42 -2,-0.4 35,-0.4 35,-0.3 36,-0.1 -0.539 105.0 25.2 -69.5 109.7 62.4 27.1 58.7 97 105 A G T 3 S+ 0 0 32 -2,-0.8 2,-0.6 1,-0.4 -1,-0.3 0.228 97.5 99.9 122.3 -10.6 59.3 25.8 57.1 98 106 A I < + 0 0 6 -3,-2.5 -1,-0.4 -5,-0.2 -3,-0.1 -0.962 46.8 177.6-110.5 122.4 56.7 27.5 59.2 99 107 A G > - 0 0 34 -2,-0.6 4,-2.2 -3,-0.1 -4,-0.1 -0.260 51.1 -83.3-103.4-166.7 55.3 30.6 57.6 100 108 A P H > S+ 0 0 43 0, 0.0 4,-3.8 0, 0.0 5,-0.2 0.879 125.1 60.9 -69.1 -40.5 52.6 32.6 59.1 101 109 A S H > S+ 0 0 91 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.952 112.5 36.6 -50.7 -56.4 49.9 30.5 57.8 102 110 A A H > S+ 0 0 16 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.898 111.3 61.2 -64.6 -41.6 51.2 27.5 59.6 103 111 A A H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.934 107.8 46.8 -52.0 -46.6 52.2 29.6 62.6 104 112 A R H X S+ 0 0 51 -4,-3.8 4,-2.0 2,-0.2 3,-0.4 0.949 109.4 52.3 -59.7 -51.9 48.6 30.6 63.0 105 113 A K H < S+ 0 0 100 -4,-2.2 3,-0.4 1,-0.3 4,-0.4 0.943 111.6 47.3 -47.5 -56.5 47.3 27.0 62.6 106 114 A F H ><>S+ 0 0 0 -4,-2.7 5,-2.8 1,-0.3 3,-0.7 0.818 108.2 54.2 -55.9 -37.8 49.5 25.7 65.3 107 115 A V H ><5S+ 0 0 5 -4,-1.7 3,-1.3 -3,-0.4 -1,-0.3 0.877 104.4 53.6 -68.9 -34.5 48.8 28.4 67.7 108 116 A D T 3<5S+ 0 0 124 -4,-2.0 -1,-0.3 -3,-0.4 -2,-0.2 0.598 108.2 51.1 -76.1 -5.8 45.3 27.8 67.5 109 117 A E T < 5S- 0 0 107 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.365 126.0-104.3-107.2 5.1 46.0 24.3 68.3 110 118 A G T < 5S+ 0 0 39 -3,-1.3 2,-0.5 1,-0.3 -3,-0.2 0.367 76.7 132.9 95.8 -7.5 48.0 25.4 71.2 111 119 A I < + 0 0 5 -5,-2.8 -1,-0.3 1,-0.2 -2,-0.3 -0.726 13.4 146.4 -80.6 127.8 51.6 24.9 70.0 112 120 A K + 0 0 68 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.2 0.240 53.2 48.2-140.2 -2.5 53.4 28.1 70.8 113 121 A T S > S- 0 0 56 1,-0.1 4,-3.0 -3,-0.1 5,-0.2 -0.929 82.4-103.2-144.9 170.1 56.8 26.9 71.6 114 122 A L H > S+ 0 0 39 -2,-0.3 4,-2.6 1,-0.2 5,-0.1 0.927 122.9 49.5 -52.8 -48.6 59.9 24.8 70.6 115 123 A E H > S+ 0 0 133 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.940 108.0 51.8 -56.8 -50.2 58.8 22.3 73.1 116 124 A D H > S+ 0 0 46 1,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.929 110.7 49.8 -48.0 -53.9 55.3 22.2 71.9 117 125 A L H < S+ 0 0 1 -4,-3.0 3,-0.3 1,-0.2 -1,-0.3 0.898 107.0 52.6 -53.8 -50.3 56.5 21.6 68.5 118 126 A R H >< S+ 0 0 122 -4,-2.6 3,-1.4 1,-0.3 -1,-0.2 0.890 109.0 51.9 -54.1 -45.1 58.8 18.8 69.6 119 127 A K H 3< S+ 0 0 163 -4,-2.6 3,-0.3 1,-0.3 -1,-0.3 0.778 114.9 43.9 -61.4 -31.7 55.9 17.1 71.3 120 128 A N T >< + 0 0 46 -4,-1.9 3,-1.6 -3,-0.3 4,-0.5 -0.063 65.2 135.4-109.9 42.4 54.0 17.4 68.1 121 129 A E G X + 0 0 95 -3,-1.4 3,-0.9 1,-0.3 -1,-0.2 0.745 67.1 71.5 -58.1 -18.8 56.5 16.4 65.6 122 130 A D G 3 S+ 0 0 115 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.911 94.6 52.6 -63.2 -37.4 53.8 14.4 64.0 123 131 A K G < S+ 0 0 95 -3,-1.6 2,-0.3 -6,-0.2 -1,-0.2 0.546 96.4 83.3 -73.6 -10.9 52.1 17.6 62.8 124 132 A L S < S- 0 0 5 -3,-0.9 2,-0.1 -4,-0.5 -26,-0.0 -0.687 72.8-132.4 -96.3 156.1 55.1 18.9 61.1 125 133 A N > - 0 0 82 -2,-0.3 4,-2.1 -28,-0.1 5,-0.2 -0.466 37.1 -87.0 -96.8 171.8 56.3 18.1 57.6 126 134 A H H >> S+ 0 0 103 2,-0.2 4,-2.5 1,-0.2 3,-0.8 0.884 127.2 43.1 -42.9 -63.2 59.8 17.1 56.5 127 135 A H H 3> S+ 0 0 41 1,-0.3 4,-3.2 2,-0.2 -1,-0.2 0.961 116.5 50.1 -51.8 -51.6 61.1 20.7 55.9 128 136 A Q H 3> S+ 0 0 14 1,-0.2 4,-1.7 -31,-0.2 -1,-0.3 0.798 110.3 50.9 -56.4 -30.1 59.5 21.8 59.1 129 137 A R H < S+ 0 0 13 -4,-1.7 3,-1.0 1,-0.2 -1,-0.3 0.849 107.7 59.1 -71.7 -37.9 63.0 22.3 64.1 133 141 A K H 3< S+ 0 0 129 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.755 119.5 28.9 -64.5 -23.0 65.9 19.9 64.5 134 142 A Y T 3X S+ 0 0 15 -4,-1.6 4,-3.7 -3,-0.3 -1,-0.2 0.121 74.6 131.3-127.2 25.3 68.3 22.6 63.6 135 143 A F H <> S+ 0 0 20 -3,-1.0 4,-1.0 2,-0.2 -1,-0.1 0.805 81.6 44.3 -43.6 -39.5 66.6 25.7 64.9 136 144 A G H >> S+ 0 0 38 -4,-0.2 3,-2.0 2,-0.2 4,-0.7 0.999 113.2 44.7 -70.9 -70.6 69.8 26.6 66.6 137 145 A D H >4 S+ 0 0 30 1,-0.3 3,-1.0 2,-0.2 -2,-0.2 0.800 110.5 62.4 -41.5 -39.8 72.4 25.9 63.9 138 146 A F H 3< S+ 0 0 38 -4,-3.7 -1,-0.3 1,-0.3 -2,-0.2 0.855 101.1 46.1 -60.4 -40.0 70.1 27.6 61.6 139 147 A E H << S+ 0 0 102 -3,-2.0 2,-0.4 -4,-1.0 -1,-0.3 0.577 91.1 105.4 -81.0 -6.6 70.1 30.9 63.3 140 148 A K S << S- 0 0 105 -3,-1.0 -4,-0.0 -4,-0.7 -3,-0.0 -0.600 72.1-123.3 -77.7 128.5 73.9 30.9 63.6 141 149 A R - 0 0 152 -2,-0.4 40,-0.2 1,-0.1 -1,-0.1 -0.010 23.4-116.6 -60.3 167.5 75.8 33.1 61.2 142 150 A I E -A 180 0A 0 38,-2.4 38,-2.3 40,-0.1 2,-0.2 -0.875 18.1-141.1-116.6 106.2 78.5 31.6 59.0 143 151 A P E >> -A 179 0A 41 0, 0.0 3,-3.8 0, 0.0 4,-1.8 -0.407 15.7-133.1 -63.6 127.1 82.0 32.7 59.5 144 152 A R H 3> S+ 0 0 63 34,-3.5 4,-2.5 1,-0.3 5,-0.2 0.747 105.4 73.3 -52.7 -24.1 83.7 33.1 56.1 145 153 A E H 34 S+ 0 0 121 33,-0.4 -1,-0.3 1,-0.2 4,-0.2 0.766 106.9 35.0 -60.7 -25.6 86.6 31.2 57.6 146 154 A E H <> S+ 0 0 25 -3,-3.8 4,-2.6 2,-0.2 3,-0.4 0.718 110.1 63.8 -90.6 -38.2 84.2 28.2 57.3 147 155 A M H X S+ 0 0 1 -4,-1.8 4,-3.5 1,-0.2 5,-0.2 0.905 101.1 52.4 -49.4 -48.5 82.6 29.4 54.1 148 156 A L H X S+ 0 0 78 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.775 110.2 48.4 -58.6 -37.2 86.2 29.1 52.4 149 157 A Q H > S+ 0 0 69 -3,-0.4 4,-1.6 -4,-0.2 -1,-0.2 0.864 113.8 46.5 -73.0 -40.0 86.3 25.4 53.7 150 158 A M H X S+ 0 0 2 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.946 112.3 48.8 -64.2 -53.2 82.8 24.7 52.3 151 159 A Q H X S+ 0 0 58 -4,-3.5 4,-2.4 1,-0.3 5,-0.3 0.912 107.2 58.8 -53.6 -45.0 83.5 26.3 49.1 152 160 A D H X S+ 0 0 83 -4,-1.5 4,-1.0 -5,-0.2 -1,-0.3 0.900 110.7 40.1 -55.7 -44.0 86.6 24.4 48.9 153 161 A I H >X S+ 0 0 42 -4,-1.6 4,-2.9 2,-0.2 3,-0.9 0.982 111.0 53.7 -72.0 -51.1 84.9 21.1 49.1 154 162 A V H 3X S+ 0 0 2 -4,-2.8 4,-2.2 1,-0.3 -2,-0.2 0.857 110.5 49.1 -47.3 -47.0 81.9 21.8 47.0 155 163 A L H 3X S+ 0 0 59 -4,-2.4 4,-1.7 -5,-0.2 -1,-0.3 0.729 109.9 50.0 -68.0 -29.5 84.0 22.9 44.1 156 164 A N H < - 0 0 52 -4,-2.4 3,-0.8 -5,-0.2 -1,-0.2 -0.950 51.2-149.5-155.8 133.9 82.5 16.7 35.5 163 171 A S T 3 S+ 0 0 77 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.1 0.691 98.1 63.5 -74.6 -20.5 85.3 19.0 34.5 164 172 A E T 3 S+ 0 0 106 -6,-0.1 -1,-0.2 -5,-0.1 -5,-0.1 0.433 75.8 108.9 -79.6 -12.6 82.8 21.0 32.6 165 173 A Y < - 0 0 17 -3,-0.8 2,-0.4 -7,-0.2 24,-0.2 -0.377 53.6-155.6 -67.9 153.4 80.8 22.1 35.5 166 174 A I E -B 188 0B 51 22,-2.3 22,-1.3 2,-0.0 2,-0.3 -0.964 14.5-175.8-134.1 110.8 81.1 25.7 36.4 167 175 A A E +B 187 0B 25 -2,-0.4 2,-0.3 20,-0.2 20,-0.2 -0.839 6.3 179.3-112.6 150.5 80.3 26.6 40.0 168 176 A T E -B 186 0B 29 18,-1.4 18,-3.6 -2,-0.3 2,-0.9 -0.993 21.6-146.0-148.2 135.4 80.1 29.9 41.8 169 177 A V E +B 185 0B 11 -2,-0.3 16,-0.2 16,-0.2 -2,-0.0 -0.861 27.9 179.9-106.8 105.8 79.2 30.9 45.2 170 178 A C + 0 0 2 14,-1.5 14,-0.4 -2,-0.9 3,-0.3 0.066 31.4 87.3 -83.2-159.1 77.5 34.1 45.0 171 179 A G S >> S- 0 0 22 93,-0.3 4,-0.8 1,-0.2 3,-0.8 -0.430 102.5 -53.4 97.6-176.0 76.3 36.0 48.0 172 180 A S H 3> S+ 0 0 27 1,-0.2 4,-1.1 2,-0.2 5,-0.2 0.716 130.2 75.1 -71.9 -20.6 77.9 38.4 50.2 173 181 A F H 34 S+ 0 0 13 -3,-0.3 3,-0.3 1,-0.3 -1,-0.2 0.886 100.3 43.6 -51.1 -41.5 80.5 35.7 50.5 174 182 A R H <4 S+ 0 0 53 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.672 108.5 56.6 -72.8 -33.0 81.4 36.8 47.1 175 183 A R H < S- 0 0 63 -4,-0.8 -1,-0.2 90,-0.1 -2,-0.2 0.569 127.0 -91.7 -81.9 -9.4 81.2 40.6 47.9 176 184 A G < + 0 0 35 -4,-1.1 -3,-0.1 -3,-0.3 147,-0.1 -0.428 67.3 162.8 134.6 -57.2 83.8 40.2 50.7 177 185 A A - 0 0 36 -5,-0.2 -1,-0.2 1,-0.1 3,-0.1 0.613 38.9-140.3 -0.7 128.8 81.6 39.6 53.8 178 186 A E S S+ 0 0 139 1,-0.1 -34,-3.5 -35,-0.1 -33,-0.4 0.679 85.2 10.6 -72.3 -25.0 83.1 38.1 57.0 179 187 A S E -A 143 0A 35 -36,-0.3 2,-0.3 -35,-0.1 -1,-0.1 -0.982 66.6-161.4-152.1 160.6 80.1 36.0 57.6 180 188 A S E -A 142 0A 4 -38,-2.3 -38,-2.4 -2,-0.3 3,-0.1 -0.968 24.7-131.9-146.4 161.7 77.1 34.9 55.9 181 189 A G S S- 0 0 35 -2,-0.3 65,-0.4 -40,-0.2 2,-0.3 0.759 84.3 -7.3 -81.6 -33.4 73.7 33.3 56.6 182 190 A D - 0 0 76 63,-0.1 2,-0.6 -40,-0.1 65,-0.2 -0.951 69.9 -98.5-156.3 172.7 73.8 30.5 54.0 183 191 A M E - c 0 247B 1 63,-2.1 65,-3.0 -2,-0.3 2,-0.6 -0.911 29.8-168.9-107.9 121.4 75.6 29.0 51.1 184 192 A D E - c 0 248B 28 -2,-0.6 -14,-1.5 -14,-0.4 2,-0.6 -0.872 2.9-169.7-106.6 102.7 74.4 29.8 47.5 185 193 A V E -Bc 169 249B 2 63,-3.5 65,-2.7 -2,-0.6 2,-0.5 -0.773 8.1-155.1 -99.3 127.0 75.9 27.9 44.7 186 194 A L E -Bc 168 250B 2 -18,-3.6 -18,-1.4 -2,-0.6 2,-0.4 -0.771 22.5-166.5 -90.8 128.4 75.3 28.9 41.0 187 195 A L E +Bc 167 251B 1 63,-3.2 65,-3.4 -2,-0.5 2,-0.3 -0.950 18.5 145.9-130.9 145.2 75.6 26.0 38.7 188 196 A T E -Bc 166 252B 0 -22,-1.3 -22,-2.3 -2,-0.4 5,-0.1 -0.967 21.0-158.8-158.2 170.1 75.9 25.3 35.0 189 197 A H E > - c 0 253B 14 63,-0.5 65,-0.7 3,-0.3 3,-0.7 -0.949 32.4-117.6-151.6 150.6 77.3 23.2 32.4 190 198 A P T 3 S+ 0 0 58 0, 0.0 2,-0.9 0, 0.0 64,-0.1 0.870 111.8 62.6 -61.1 -43.0 77.9 23.8 28.7 191 199 A S T 3 S+ 0 0 57 1,-0.1 2,-0.3 63,-0.1 11,-0.1 0.008 96.5 77.9 -76.0 35.2 75.6 21.1 27.6 192 200 A F < + 0 0 15 -2,-0.9 62,-4.2 -3,-0.7 63,-0.3 -0.878 60.6 127.8-152.5 116.4 72.7 23.1 29.3 193 201 A T - 0 0 32 -2,-0.3 5,-0.2 60,-0.3 -5,-0.0 -0.994 65.2 -64.7-165.6 169.8 71.0 26.0 28.1 194 202 A S S S+ 0 0 68 -2,-0.3 4,-0.1 1,-0.2 -1,-0.0 0.560 129.9 17.7 -16.6 -54.2 68.1 28.1 27.1 195 203 A E S S+ 0 0 161 2,-0.1 -1,-0.2 3,-0.0 3,-0.1 0.905 96.4 104.9 -89.8 -59.5 67.0 25.8 24.3 196 204 A S S S- 0 0 36 1,-0.2 2,-1.2 3,-0.0 -3,-0.2 0.102 81.9-119.3 -28.4 110.1 68.8 22.6 25.2 197 205 A T - 0 0 128 1,-0.1 -1,-0.2 -5,-0.1 -3,-0.1 -0.531 51.5 -70.3 -75.4 105.9 66.0 20.6 26.5 198 206 A K - 0 0 90 -2,-1.2 -1,-0.1 -5,-0.2 -5,-0.0 0.606 32.2-161.1 38.7 169.6 66.8 19.8 30.0 199 207 A Q > + 0 0 80 25,-0.2 4,-0.5 -3,-0.1 3,-0.2 -0.329 9.9 176.7 175.0 84.2 69.1 17.6 31.8 200 208 A P H >> S+ 0 0 54 0, 0.0 4,-2.4 0, 0.0 3,-1.1 0.842 81.1 64.5 -65.2 -38.4 68.0 16.9 35.3 201 209 A K H 3> S+ 0 0 110 1,-0.3 4,-3.8 2,-0.2 5,-0.4 0.889 87.7 73.1 -51.8 -43.3 70.9 14.6 35.9 202 210 A L H 3> S+ 0 0 2 1,-0.3 4,-0.5 -3,-0.2 -1,-0.3 0.802 110.1 27.8 -39.0 -50.4 73.1 17.7 35.5 203 211 A L H S+ 0 0 0 -4,-2.2 5,-3.3 1,-0.3 6,-0.7 0.936 112.2 43.6 -56.0 -46.6 78.0 15.9 47.9 211 219 A Q H ><5S+ 0 0 69 -4,-2.3 3,-0.6 3,-0.3 -1,-0.3 0.827 105.1 68.7 -70.0 -23.9 76.0 13.5 50.0 212 220 A K H 3<5S+ 0 0 137 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.985 110.2 31.1 -53.5 -64.6 78.4 10.8 48.9 213 221 A V T 3<5S- 0 0 59 -4,-2.1 -1,-0.3 1,-0.1 -2,-0.2 0.374 122.8-110.2 -74.1 5.2 81.1 12.2 50.9 214 222 A H T < 5S+ 0 0 144 -3,-0.6 -3,-0.3 -4,-0.3 18,-0.1 0.878 80.4 126.4 71.7 40.6 78.5 13.5 53.4 215 223 A F < + 0 0 5 -5,-3.3 17,-2.3 1,-0.2 2,-0.5 0.801 69.9 55.5 -92.9 -35.0 78.7 17.1 52.9 216 224 A I E +D 231 0B 5 -6,-0.7 15,-0.3 15,-0.3 -1,-0.2 -0.850 64.1 174.3 -94.9 128.3 75.1 17.3 52.3 217 225 A T E + 0 0 50 13,-3.1 2,-0.3 -2,-0.5 14,-0.2 0.741 58.8 15.7-104.6 -32.5 73.1 15.9 55.2 218 226 A D E -D 230 0B 25 12,-1.0 12,-1.5 -88,-0.0 2,-0.4 -0.883 62.0-130.6-139.4 167.4 69.5 16.6 54.5 219 227 A T E +D 229 0B 34 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.991 18.5 175.0-126.1 117.6 67.2 17.5 51.7 220 228 A L E S- 0 0 15 8,-2.7 2,-0.3 -2,-0.4 -93,-0.2 0.943 78.6 -13.9 -82.7 -64.9 64.7 20.4 52.1 221 229 A S E -D 228 0B 54 7,-1.8 7,-3.4 -94,-0.1 2,-0.4 -1.000 60.7-167.0-141.4 137.1 63.4 20.4 48.6 222 230 A K E +D 227 0B 96 -2,-0.3 5,-0.2 5,-0.2 2,-0.0 -0.709 19.9 157.5-131.9 90.9 64.9 18.8 45.4 223 231 A G - 0 0 40 3,-2.2 -2,-0.0 -2,-0.4 0, 0.0 -0.073 57.0 -87.1 -92.0-167.0 63.5 19.8 42.0 224 232 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111.8 81.8 20.4 57.4 234 242 A P - 0 0 76 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.136 37.8-108.7 -33.4 123.7 83.2 17.2 58.6 235 243 A S - 0 0 28 1,-0.1 3,-0.4 -3,-0.1 6,-0.2 -0.546 36.1-143.0 -70.0 119.6 83.9 17.2 62.2 236 244 A K - 0 0 98 4,-0.5 2,-0.7 -2,-0.5 -1,-0.1 0.930 68.2 -17.4 -39.0-113.2 87.7 17.1 62.4 237 245 A N S S- 0 0 138 3,-0.1 -1,-0.2 4,-0.0 3,-0.1 -0.844 102.3 -89.2-110.9 82.4 89.3 15.2 65.2 238 246 A D S S+ 0 0 110 -2,-0.7 -3,-0.0 -3,-0.4 -2,-0.0 0.512 105.6 74.0 -3.9 108.6 86.2 14.8 67.5 239 247 A E S S+ 0 0 173 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.095 97.4 47.9 168.5 -30.1 85.7 17.5 70.1 240 248 A K + 0 0 132 -3,-0.1 -4,-0.5 2,-0.0 2,-0.1 -0.706 62.9 173.4-137.0 88.1 84.4 20.1 67.8 241 249 A E - 0 0 110 -2,-0.3 -6,-0.0 -6,-0.2 -4,-0.0 -0.454 33.1-111.6 -84.2 160.7 81.7 19.3 65.2 242 250 A Y - 0 0 39 -9,-0.6 -7,-0.1 -2,-0.1 -1,-0.1 -0.621 25.2-104.4 -98.2 159.9 80.1 22.1 63.1 243 251 A P - 0 0 24 0, 0.0 2,-0.4 0, 0.0 -10,-0.3 -0.269 46.8 -97.6 -67.5 163.5 76.7 23.5 63.2 244 252 A 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