==== 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 7ICO . 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) . 17889.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 221 67.6 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 . 20 6.1 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 . 117 35.8 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 2 0 1 1 4 1 0 0 2 1 0 1 1 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 . 2 1 0 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 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 0 212 0, 0.0 38,-0.1 0, 0.0 39,-0.1 0.000 360.0 360.0 360.0 -2.7 67.2 57.8 57.0 2 10 A T + 0 0 131 37,-0.1 3,-0.2 3,-0.0 4,-0.1 0.138 360.0 82.1 171.4 4.9 67.1 59.0 60.6 3 11 A L S S+ 0 0 65 1,-0.2 42,-0.5 36,-0.2 36,-0.0 0.602 112.4 12.6-100.4 -16.1 64.8 61.8 60.1 4 12 A N S S+ 0 0 12 40,-0.1 4,-0.3 35,-0.1 -1,-0.2 -0.390 93.7 130.2-158.9 58.7 61.5 59.9 60.2 5 13 A G >> + 0 0 22 -3,-0.2 4,-3.3 2,-0.2 3,-1.2 0.962 65.0 45.7 -79.8 -76.0 62.9 56.6 61.6 6 14 A G H 3> S+ 0 0 37 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.773 113.8 55.3 -42.9 -34.3 60.9 55.4 64.5 7 15 A I H 3> S+ 0 0 10 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.886 109.9 44.1 -71.0 -40.0 57.8 56.3 62.4 8 16 A T H <> S+ 0 0 18 -3,-1.2 4,-1.9 -4,-0.3 -2,-0.2 0.912 112.9 53.8 -70.8 -37.0 59.0 54.1 59.7 9 17 A D H X S+ 0 0 98 -4,-3.3 4,-1.8 1,-0.2 -2,-0.2 0.859 109.2 45.0 -63.2 -38.8 59.9 51.5 62.2 10 18 A M H X S+ 0 0 2 -4,-2.5 4,-3.4 2,-0.2 -1,-0.2 0.925 109.6 55.9 -72.4 -39.4 56.5 51.3 63.9 11 19 A L H X S+ 0 0 1 -4,-1.8 4,-2.8 1,-0.3 -2,-0.2 0.854 109.1 49.2 -54.9 -39.4 54.7 51.3 60.5 12 20 A T H X S+ 0 0 62 -4,-1.9 4,-2.2 2,-0.2 -1,-0.3 0.883 109.1 52.5 -66.1 -42.0 56.9 48.3 59.8 13 21 A E H X S+ 0 0 69 -4,-1.8 4,-1.7 1,-0.2 -2,-0.2 0.973 111.7 44.6 -56.8 -56.2 55.9 46.9 63.1 14 22 A L H X S+ 0 0 0 -4,-3.4 4,-2.0 1,-0.2 5,-0.2 0.917 111.4 55.0 -51.8 -51.4 52.3 47.3 62.3 15 23 A A H X S+ 0 0 3 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.891 107.6 46.7 -48.2 -59.3 52.7 45.9 58.8 16 24 A N H X S+ 0 0 73 -4,-2.2 4,-2.5 2,-0.2 5,-0.4 0.819 111.8 52.0 -55.5 -39.1 54.3 42.6 59.7 17 25 A F H X>S+ 0 0 39 -4,-1.7 4,-3.8 -5,-0.3 5,-0.8 0.979 108.9 48.0 -60.9 -58.2 51.8 41.9 62.5 18 26 A E H <5S+ 0 0 8 -4,-2.0 6,-1.8 3,-0.2 7,-0.2 0.916 117.5 43.9 -52.1 -47.8 48.8 42.4 60.3 19 27 A K H <5S+ 0 0 71 -4,-2.3 -2,-0.2 5,-0.2 6,-0.2 0.992 125.4 27.2 -65.3 -63.9 50.2 40.2 57.7 20 28 A N H <5S+ 0 0 27 -4,-2.5 84,-0.2 3,-0.1 -2,-0.2 0.763 130.6 37.7 -64.4 -37.6 51.6 37.3 59.7 21 29 A V T <5S+ 0 0 27 -4,-3.8 -3,-0.2 -5,-0.4 -2,-0.1 0.958 131.7 10.4 -80.3 -76.0 49.2 37.5 62.7 22 30 A S S + 0 0 16 -6,-1.8 4,-6.3 1,-0.2 5,-0.4 -0.192 6.5 155.3 -72.0 49.9 45.7 42.1 56.9 25 33 A I H > S+ 0 0 88 -2,-2.1 4,-2.8 1,-0.3 -1,-0.2 0.829 78.9 43.9 -42.9 -40.6 47.4 41.9 53.5 26 34 A H H > S+ 0 0 144 -3,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.971 117.8 40.0 -72.4 -52.7 45.9 45.2 52.7 27 35 A K H > S+ 0 0 114 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.907 119.6 50.5 -59.7 -44.4 46.5 46.9 56.0 28 36 A Y H X S+ 0 0 26 -4,-6.3 4,-2.0 1,-0.3 -2,-0.2 0.974 109.2 48.4 -54.8 -56.3 49.8 45.2 55.9 29 37 A N H X S+ 0 0 73 -4,-2.8 4,-1.3 -5,-0.4 -1,-0.3 0.830 110.3 54.9 -53.6 -34.8 50.4 46.5 52.4 30 38 A A H X S+ 0 0 25 -4,-2.2 4,-2.3 2,-0.2 3,-0.5 0.944 101.5 54.7 -62.7 -51.6 49.3 49.8 53.7 31 39 A Y H X S+ 0 0 15 -4,-2.6 4,-2.7 1,-0.3 -1,-0.2 0.791 108.2 56.5 -47.9 -40.5 51.9 49.9 56.5 32 40 A R H X S+ 0 0 144 -4,-2.0 4,-1.2 2,-0.2 -1,-0.3 0.828 104.7 41.7 -65.4 -47.2 54.4 49.3 53.9 33 41 A K H X S+ 0 0 74 -4,-1.3 4,-4.1 -3,-0.5 -2,-0.2 0.967 116.7 53.7 -65.7 -44.8 54.0 52.1 51.4 34 42 A A H X S+ 0 0 1 -4,-2.3 4,-2.3 1,-0.3 5,-0.4 0.942 109.5 44.8 -52.2 -58.6 53.6 54.4 54.2 35 43 A A H X S+ 0 0 11 -4,-2.7 4,-0.5 1,-0.2 -1,-0.3 0.801 115.6 51.7 -61.8 -19.5 56.7 53.3 55.8 36 44 A S H X S+ 0 0 61 -4,-1.2 4,-1.0 -5,-0.2 -2,-0.3 0.931 109.7 45.9 -81.7 -40.7 58.2 53.5 52.4 37 45 A V H >X S+ 0 0 38 -4,-4.1 4,-1.8 1,-0.2 3,-0.9 0.947 112.2 47.2 -65.5 -48.8 57.1 57.0 51.6 38 46 A I H 3< S+ 0 0 3 -4,-2.3 -1,-0.2 1,-0.3 -3,-0.1 0.750 102.5 72.2 -61.9 -24.5 58.0 58.7 54.9 39 47 A A H 3< S+ 0 0 44 -4,-0.5 -1,-0.3 -5,-0.4 -2,-0.2 0.909 106.8 30.2 -55.4 -48.4 61.2 56.8 54.3 40 48 A K H << S+ 0 0 176 -4,-1.0 -2,-0.2 -3,-0.9 -1,-0.2 0.791 90.6 117.7 -79.0 -35.5 62.3 59.2 51.4 41 49 A Y < - 0 0 41 -4,-1.8 4,-0.2 1,-0.2 -38,-0.1 -0.288 57.6-151.5 -51.7 109.1 60.5 62.2 52.8 42 50 A P + 0 0 78 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.365 59.1 84.1 -59.7 -17.5 63.2 64.7 53.4 43 51 A H S S- 0 0 103 1,-0.1 2,-1.1 -5,-0.0 -40,-0.0 -0.561 84.8 -97.4-104.7 170.3 61.7 66.6 56.3 44 52 A K - 0 0 135 -2,-0.2 2,-1.5 1,-0.1 -40,-0.1 -0.685 38.4-141.5 -80.9 94.6 61.2 66.5 60.0 45 53 A I + 0 0 9 -2,-1.1 -1,-0.1 -42,-0.5 3,-0.0 -0.401 32.3 166.2 -63.5 87.7 57.7 65.0 60.5 46 54 A K + 0 0 139 -2,-1.5 2,-0.3 1,-0.1 -1,-0.2 0.414 60.0 19.8 -86.9 3.5 56.5 67.1 63.4 47 55 A S > - 0 0 39 1,-0.1 4,-1.1 22,-0.0 -1,-0.1 -0.994 63.1-123.9-166.6 159.5 52.8 65.9 63.0 48 56 A G H > S+ 0 0 0 -2,-0.3 4,-2.3 2,-0.2 5,-0.3 0.894 113.6 59.9 -71.8 -38.9 50.3 63.4 61.6 49 57 A A H 4 S+ 0 0 63 1,-0.3 4,-0.4 2,-0.2 -1,-0.2 0.821 108.3 46.0 -53.9 -35.5 48.5 66.2 59.7 50 58 A E H 4 S+ 0 0 41 2,-0.2 4,-0.5 3,-0.1 -1,-0.3 0.760 112.6 52.4 -77.7 -32.9 51.8 66.7 58.0 51 59 A A H >< S+ 0 0 0 -4,-1.1 3,-6.0 1,-0.2 -2,-0.2 0.994 100.7 56.8 -59.7 -71.1 52.1 63.0 57.5 52 60 A K T 3< S+ 0 0 98 -4,-2.3 -1,-0.2 1,-0.4 -2,-0.2 0.540 89.8 76.3 -30.1 -33.3 48.8 62.5 55.9 53 61 A K T 3 S+ 0 0 155 -4,-0.4 -1,-0.4 -5,-0.3 -2,-0.2 0.884 83.8 89.9 -53.5 -39.9 49.8 64.9 53.3 54 62 A L S < S- 0 0 29 -3,-6.0 2,-0.4 -4,-0.5 3,-0.1 -0.110 88.9-111.4 -60.3 156.1 51.7 62.1 52.2 55 63 A P S S+ 0 0 94 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.760 104.2 29.0 -90.8 132.9 50.4 59.7 49.7 56 64 A G S S+ 0 0 36 -2,-0.4 2,-0.5 1,-0.2 -22,-0.2 -0.105 107.9 99.9 103.5 -27.4 49.7 56.2 50.9 57 65 A V + 0 0 12 -6,-0.2 -1,-0.2 -5,-0.1 2,-0.2 -0.766 46.8 137.6 -99.9 127.8 49.1 57.9 54.2 58 66 A G > - 0 0 21 -2,-0.5 4,-2.1 -3,-0.1 5,-0.2 -0.493 57.4 -35.9-137.3-153.5 45.8 58.7 55.4 59 67 A T H > S+ 0 0 101 -2,-0.2 4,-0.7 2,-0.2 -7,-0.1 0.781 119.9 43.4 -45.0 -52.9 43.4 58.9 58.2 60 68 A K H >> S+ 0 0 134 2,-0.2 3,-1.7 1,-0.1 4,-1.1 0.994 113.9 46.3 -65.5 -65.5 44.3 55.8 60.3 61 69 A I H >> S+ 0 0 16 1,-0.3 4,-2.4 2,-0.2 3,-0.8 0.860 105.9 59.2 -43.0 -53.3 48.0 55.9 60.3 62 70 A A H 3X S+ 0 0 8 -4,-2.1 4,-2.2 1,-0.3 -1,-0.3 0.800 99.6 59.6 -49.2 -31.7 48.2 59.6 61.1 63 71 A E H - 0 0 2 -2,-0.3 4,-3.6 1,-0.2 5,-0.2 -0.938 16.9-156.2-109.6 119.5 52.2 53.0 70.5 75 83 A R H > S+ 0 0 168 -2,-0.5 4,-5.2 2,-0.2 5,-0.2 0.974 98.4 44.7 -58.6 -51.0 49.5 51.5 72.8 76 84 A K H > S+ 0 0 81 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.844 115.6 47.7 -61.2 -32.1 48.4 49.1 70.1 77 85 A L H > S+ 0 0 1 2,-0.2 4,-2.5 3,-0.2 -1,-0.3 0.928 116.6 43.8 -73.1 -41.0 51.9 48.3 69.4 78 86 A E H X S+ 0 0 71 -4,-3.6 4,-0.6 1,-0.2 -2,-0.2 0.925 113.2 50.4 -65.8 -42.9 52.5 47.9 73.1 79 87 A K H X S+ 0 0 126 -4,-5.2 4,-0.9 -5,-0.2 -1,-0.2 0.791 113.4 47.0 -61.6 -32.1 49.3 46.0 73.4 80 88 A I H < S+ 0 0 22 -4,-1.7 7,-0.3 -5,-0.2 -2,-0.2 0.875 102.5 64.2 -73.3 -47.2 50.6 43.7 70.4 81 89 A R H < S+ 0 0 131 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.636 107.7 42.2 -55.3 -22.9 54.2 43.2 71.9 82 90 A Q H < S+ 0 0 139 -4,-0.6 -1,-0.2 -3,-0.2 -2,-0.2 0.848 81.9 108.4 -96.1 -41.5 52.7 41.4 74.9 83 91 A D X - 0 0 71 -4,-0.9 4,-1.8 1,-0.1 3,-0.4 -0.151 57.9-149.5 -44.1 116.0 50.1 39.0 73.4 84 92 A D H > S+ 0 0 99 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.915 93.0 56.7 -57.3 -44.7 51.3 35.6 73.6 85 93 A T H > S+ 0 0 45 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.838 108.7 47.5 -55.4 -38.1 49.5 34.4 70.5 86 94 A S H >> S+ 0 0 4 -3,-0.4 3,-1.5 1,-0.2 4,-1.4 0.992 112.2 49.6 -63.9 -63.3 51.1 37.1 68.5 87 95 A S H 3X S+ 0 0 46 -4,-1.8 4,-1.0 -7,-0.3 -2,-0.2 0.674 104.7 58.7 -40.6 -36.3 54.5 36.2 69.9 88 96 A S H 3X S+ 0 0 12 -4,-2.1 4,-3.8 2,-0.2 -1,-0.3 0.867 105.6 49.6 -66.7 -41.7 54.2 32.5 69.2 89 97 A I H < S+ 0 0 62 -4,-1.0 3,-1.4 -5,-0.3 -2,-0.2 0.950 110.9 43.9 -79.1 -50.2 58.5 32.7 67.1 92 100 A L H >< S+ 0 0 0 -4,-3.8 3,-2.8 1,-0.3 -2,-0.2 0.873 103.4 68.3 -59.8 -36.6 57.4 29.5 65.3 93 101 A T T 3< S+ 0 0 44 -4,-3.2 -1,-0.3 1,-0.3 5,-0.2 0.759 81.1 80.6 -51.9 -26.5 58.0 31.3 62.1 94 102 A R T < S+ 0 0 105 -3,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.662 76.5 95.0 -59.0 -14.2 61.5 31.1 63.1 95 103 A V S X S- 0 0 10 -3,-2.8 3,-0.9 3,-0.1 2,-0.8 -0.468 86.1-113.7 -84.3 153.5 61.6 27.6 61.8 96 104 A S T 3 S+ 0 0 33 1,-0.2 35,-0.6 -2,-0.2 36,-0.2 -0.811 113.6 23.3 -83.5 114.6 62.8 26.4 58.4 97 105 A G T 3 S+ 0 0 28 -2,-0.8 2,-0.9 -4,-0.1 -1,-0.2 0.032 99.4 107.2 110.0 -15.3 59.4 25.1 57.1 98 106 A I < + 0 0 7 -3,-0.9 -3,-0.1 -5,-0.2 -1,-0.1 -0.732 41.2 169.8 -99.7 98.6 57.2 27.3 59.4 99 107 A G > - 0 0 31 -2,-0.9 4,-2.3 1,-0.1 3,-0.2 -0.539 55.1 -91.8 -95.6 172.5 55.5 30.1 57.6 100 108 A P H > S+ 0 0 42 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.818 124.9 61.9 -55.2 -35.0 52.9 32.2 59.1 101 109 A S H > S+ 0 0 94 1,-0.2 4,-1.7 2,-0.2 -3,-0.1 0.978 111.4 34.8 -57.1 -56.6 50.3 29.9 57.7 102 110 A A H > S+ 0 0 17 2,-0.2 4,-1.5 1,-0.2 5,-0.3 0.826 115.6 60.9 -63.2 -32.0 51.6 26.9 59.6 103 111 A A H X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.2 5,-0.2 0.983 103.5 48.7 -54.7 -64.7 52.4 29.2 62.5 104 112 A R H X S+ 0 0 56 -4,-2.9 4,-1.6 -84,-0.2 -1,-0.2 0.820 111.9 51.4 -42.7 -47.3 48.8 30.3 62.9 105 113 A K H >< S+ 0 0 87 -4,-1.7 3,-2.7 -5,-0.2 4,-0.3 0.961 107.1 45.5 -56.2 -84.4 47.7 26.7 62.9 106 114 A F H ><>S+ 0 0 0 -4,-1.5 3,-1.7 1,-0.3 5,-1.3 0.706 110.5 57.5 -28.5 -43.1 49.9 25.0 65.5 107 115 A V H ><5S+ 0 0 5 -4,-1.7 3,-1.9 1,-0.3 -1,-0.3 0.938 104.6 50.0 -58.6 -48.0 49.2 27.9 67.8 108 116 A D T <<5S+ 0 0 126 -3,-2.7 -1,-0.3 -4,-1.6 -2,-0.2 0.402 110.3 53.7 -74.6 7.6 45.5 27.2 67.5 109 117 A E T < 5S- 0 0 104 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.327 123.7-105.0-117.4 -3.1 46.5 23.7 68.3 110 118 A G T < 5S+ 0 0 44 -3,-1.9 2,-0.2 1,-0.4 -3,-0.2 -0.111 81.1 128.9 102.8 -32.1 48.3 24.6 71.4 111 119 A I < + 0 0 4 -5,-1.3 -1,-0.4 1,-0.2 -2,-0.3 -0.419 18.3 145.8 -59.0 118.7 51.8 24.1 70.0 112 120 A K + 0 0 68 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.406 50.7 43.8-136.2 -7.9 53.4 27.3 70.9 113 121 A T S > S- 0 0 62 -3,-0.1 4,-1.4 1,-0.1 -1,-0.1 -0.792 82.6 -99.1-137.1 179.2 56.9 26.4 71.6 114 122 A L H > S+ 0 0 38 -2,-0.3 4,-1.5 2,-0.2 5,-0.1 0.781 123.1 48.7 -64.6 -38.8 60.0 24.5 70.5 115 123 A E H > S+ 0 0 128 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.882 105.4 59.5 -71.4 -37.7 59.3 21.7 73.0 116 124 A D H > S+ 0 0 41 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.889 102.6 55.6 -54.3 -40.0 55.8 21.7 71.6 117 125 A L H < S+ 0 0 0 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.974 105.2 46.5 -56.3 -63.9 57.3 20.9 68.5 118 126 A R H >< S+ 0 0 129 -4,-1.5 3,-1.2 1,-0.2 -1,-0.2 0.826 112.3 53.8 -44.4 -47.3 59.3 17.9 69.5 119 127 A K H 3< S+ 0 0 151 -4,-2.7 2,-0.7 1,-0.3 3,-0.3 0.943 117.3 35.7 -53.1 -56.2 56.2 16.6 71.3 120 128 A N T 3< S+ 0 0 47 -4,-2.5 -1,-0.3 1,-0.2 3,-0.2 -0.465 75.7 141.4-100.9 54.9 54.1 16.9 68.2 121 129 A E < + 0 0 97 -3,-1.2 3,-0.4 -2,-0.7 -1,-0.2 0.532 66.2 66.3 -72.4 -13.2 57.0 15.9 66.0 122 130 A D S S+ 0 0 109 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.908 92.0 57.0 -76.1 -45.4 54.4 14.1 64.0 123 131 A K S S+ 0 0 98 -3,-0.2 2,-0.2 -6,-0.2 -1,-0.2 0.521 91.5 91.9 -65.9 -4.3 52.6 17.2 62.9 124 132 A L S S- 0 0 6 -3,-0.4 2,-0.1 -4,-0.1 5,-0.1 -0.545 72.7-132.0 -89.5 154.0 55.7 18.6 61.3 125 133 A N > - 0 0 76 -2,-0.2 4,-1.5 -28,-0.1 5,-0.2 -0.431 34.1 -91.2 -96.8 177.5 56.6 18.0 57.7 126 134 A H H >> S+ 0 0 120 2,-0.3 4,-2.1 1,-0.2 3,-1.3 0.947 128.2 37.0 -52.7 -59.5 59.9 16.8 56.5 127 135 A H H >> S+ 0 0 40 1,-0.3 4,-2.4 2,-0.2 3,-0.7 0.964 115.2 58.4 -54.0 -50.9 61.4 20.2 55.9 128 136 A Q H 34 S+ 0 0 15 1,-0.3 4,-0.4 2,-0.2 -1,-0.3 0.632 106.6 49.3 -49.1 -29.2 59.6 21.2 58.9 129 137 A R H 4 S+ 0 0 14 -4,-0.4 3,-1.6 -5,-0.3 4,-0.2 0.956 110.1 50.2 -72.3 -49.3 63.5 21.8 64.1 133 141 A K H 3< S+ 0 0 139 -4,-2.2 3,-0.2 1,-0.3 -2,-0.2 0.840 123.4 31.8 -55.1 -42.5 66.4 19.4 64.3 134 142 A Y T 3X S+ 0 0 13 -4,-2.8 4,-2.6 1,-0.2 -1,-0.3 0.130 80.8 132.7-106.3 19.9 68.8 22.1 63.3 135 143 A F T <4 S+ 0 0 22 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.1 0.786 77.7 36.4 -36.0 -49.5 66.9 24.9 64.8 136 144 A G T >4 S+ 0 0 35 -4,-0.2 3,-1.4 -3,-0.2 -1,-0.2 0.917 114.9 50.1 -74.4 -48.7 69.9 26.5 66.4 137 145 A D G >4 S+ 0 0 37 1,-0.3 3,-1.8 2,-0.2 -2,-0.2 0.831 106.9 61.0 -55.6 -41.4 72.7 25.8 63.8 138 146 A F G 3< S+ 0 0 52 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.585 103.0 48.5 -61.7 -19.6 70.3 27.3 61.4 139 147 A E G < S+ 0 0 101 -3,-1.4 2,-0.4 -5,-0.2 -1,-0.3 0.405 91.7 104.4-101.8 -3.9 70.4 30.4 63.3 140 148 A K S < S- 0 0 104 -3,-1.8 -3,-0.0 104,-0.2 2,-0.0 -0.699 71.0-128.0 -84.9 126.7 74.2 30.3 63.4 141 149 A R - 0 0 140 -2,-0.4 40,-0.2 1,-0.1 -2,-0.1 -0.249 21.0-118.5 -67.8 155.2 76.0 32.8 61.0 142 150 A I E -A 180 0A 1 38,-1.8 38,-3.7 40,-0.0 2,-0.3 -0.839 22.0-148.3-106.2 109.7 78.6 31.4 58.7 143 151 A P E >> -A 179 0A 37 0, 0.0 3,-3.0 0, 0.0 4,-1.3 -0.574 23.8-117.8 -74.5 132.8 82.1 32.9 59.2 144 152 A R H 3> S+ 0 0 69 34,-3.3 4,-2.6 1,-0.3 5,-0.3 0.728 110.9 66.3 -36.6 -40.5 84.3 33.2 56.1 145 153 A E H 3> S+ 0 0 120 33,-0.3 4,-0.5 1,-0.2 -1,-0.3 0.809 108.2 40.0 -54.9 -34.1 86.9 30.8 57.5 146 154 A E H <> S+ 0 0 22 -3,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.862 109.7 60.3 -80.8 -41.3 84.3 28.0 57.3 147 155 A M H X S+ 0 0 0 -4,-1.3 4,-3.4 1,-0.2 -2,-0.2 0.876 105.5 46.3 -52.4 -49.8 82.9 29.2 54.0 148 156 A L H X S+ 0 0 77 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.770 108.8 56.2 -69.0 -29.6 86.3 28.8 52.2 149 157 A Q H X S+ 0 0 57 -4,-0.5 4,-1.7 -5,-0.3 -2,-0.2 0.988 115.4 38.1 -61.7 -51.8 86.7 25.4 53.7 150 158 A M H X S+ 0 0 3 -4,-2.3 4,-3.0 1,-0.2 -2,-0.2 0.909 112.3 55.8 -55.6 -59.4 83.3 24.4 52.3 151 159 A Q H X S+ 0 0 56 -4,-3.4 4,-2.2 2,-0.2 -1,-0.2 0.878 106.0 53.9 -46.3 -44.1 83.7 26.1 49.1 152 160 A D H X S+ 0 0 89 -4,-1.8 4,-1.3 1,-0.2 -2,-0.2 0.990 109.5 45.2 -56.5 -64.8 86.9 24.2 48.6 153 161 A I H X S+ 0 0 42 -4,-1.7 4,-1.0 2,-0.2 3,-0.3 0.820 111.6 53.8 -47.2 -45.8 85.3 20.8 49.0 154 162 A V H >X S+ 0 0 2 -4,-3.0 4,-1.8 1,-0.2 3,-1.4 0.986 108.3 49.1 -54.4 -61.5 82.4 21.7 46.8 155 163 A L H 3X S+ 0 0 60 -4,-2.2 4,-0.7 1,-0.2 -1,-0.2 0.663 103.2 61.2 -50.3 -30.1 84.6 22.7 44.0 156 164 A N H 3X S+ 0 0 75 -4,-1.3 4,-1.0 -3,-0.3 -1,-0.2 0.798 110.7 36.9 -73.2 -29.9 86.7 19.6 44.1 157 165 A E H < - 0 0 52 -4,-0.9 3,-1.1 -3,-0.5 -1,-0.3 -0.767 51.8-130.8 176.2 136.1 82.9 16.2 35.5 163 171 A S T 3 S+ 0 0 84 -2,-0.2 -3,-0.1 1,-0.2 -2,-0.1 0.702 100.6 68.2 -68.3 -23.3 85.5 18.6 34.4 164 172 A E T 3 S+ 0 0 109 -5,-0.1 -1,-0.2 -3,-0.1 2,-0.1 0.553 73.2 113.7 -76.2 -7.7 83.0 20.7 32.4 165 173 A Y < - 0 0 21 -3,-1.1 2,-0.5 -7,-0.4 24,-0.2 -0.378 50.5-159.0 -68.5 144.1 81.1 21.9 35.4 166 174 A I B +B 188 0B 48 22,-2.4 22,-0.8 -2,-0.1 2,-0.2 -0.842 19.1 175.4-124.9 90.1 81.2 25.7 36.4 167 175 A A + 0 0 17 -2,-0.5 2,-0.2 20,-0.2 20,-0.2 -0.588 2.9 178.8 -91.6 159.9 80.3 26.0 40.0 168 176 A T - 0 0 36 18,-0.5 18,-3.9 -2,-0.2 2,-0.7 -0.769 24.5-141.0-169.4 119.3 80.4 29.3 41.7 169 177 A V B +C 185 0B 9 16,-0.3 16,-0.2 -2,-0.2 -2,-0.0 -0.703 33.0 178.6 -85.6 112.8 79.7 30.4 45.3 170 178 A C + 0 0 4 14,-2.0 3,-0.5 -2,-0.7 14,-0.4 -0.052 29.2 79.6 -95.4-157.8 77.9 33.7 45.2 171 179 A G S > S- 0 0 20 1,-0.2 4,-0.7 2,-0.2 3,-0.1 -0.680 105.8 -44.2 97.3-155.2 76.5 36.0 47.8 172 180 A S H >>S+ 0 0 26 -2,-0.3 5,-2.8 2,-0.2 4,-0.7 0.660 130.5 75.1 -83.4 -28.0 78.3 38.3 50.0 173 181 A F H 45S+ 0 0 14 -3,-0.5 -1,-0.2 1,-0.3 -2,-0.2 0.827 106.0 36.1 -50.8 -35.3 80.8 35.5 50.4 174 182 A R H 45S+ 0 0 46 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.2 0.751 108.0 63.4 -83.0 -38.9 81.8 36.6 46.9 175 183 A R H <5S- 0 0 68 -4,-0.7 150,-0.3 90,-0.2 -2,-0.2 0.432 127.6-104.5 -65.8 -4.6 81.1 40.3 47.8 176 184 A G T <5 + 0 0 35 -4,-0.7 -3,-0.2 1,-0.2 -2,-0.1 0.342 62.6 169.7 89.1 10.5 84.0 39.5 50.3 177 185 A A < - 0 0 28 -5,-2.8 -1,-0.2 1,-0.1 3,-0.1 0.073 39.1-137.7 -46.4 158.8 81.9 39.3 53.5 178 186 A E S S+ 0 0 141 1,-0.3 -34,-3.3 -35,-0.1 2,-0.3 0.624 89.2 22.4 -93.1 -19.5 83.2 38.0 56.9 179 187 A S E -A 143 0A 44 -36,-0.3 2,-0.4 -35,-0.1 -1,-0.3 -0.976 67.3-166.2-150.1 132.3 80.1 35.9 57.6 180 188 A S E -A 142 0A 3 -38,-3.7 -38,-1.8 -2,-0.3 3,-0.1 -0.911 22.3-138.4-122.9 149.1 77.4 34.5 55.4 181 189 A G S S- 0 0 36 -2,-0.4 65,-0.4 -40,-0.2 2,-0.3 0.954 81.3 -8.8 -67.2 -49.1 74.0 33.1 56.2 182 190 A D S S- 0 0 77 63,-0.1 2,-0.8 -40,-0.1 65,-0.2 -0.915 70.5 -99.4-145.1 169.5 74.1 30.2 53.8 183 191 A M E - d 0 247B 1 63,-2.5 65,-2.0 -2,-0.3 2,-0.6 -0.869 35.5-176.8 -98.6 116.1 76.0 28.6 51.0 184 192 A D E - d 0 248B 26 -2,-0.8 -14,-2.0 -14,-0.4 2,-0.4 -0.903 7.7-169.7-118.3 96.9 74.5 29.5 47.8 185 193 A V E -Cd 169 249B 2 63,-1.9 65,-1.3 -2,-0.6 2,-0.3 -0.791 12.3-141.3 -97.1 129.9 76.3 27.8 45.0 186 194 A L E - d 0 250B 3 -18,-3.9 2,-0.5 -2,-0.4 -18,-0.5 -0.566 20.8-164.8 -84.5 128.2 75.8 28.5 41.2 187 195 A L E + d 0 251B 3 63,-2.5 65,-4.7 -2,-0.3 2,-0.3 -0.908 18.1 144.9-135.6 139.4 75.9 25.7 38.8 188 196 A T E -Bd 166 252B 0 -22,-0.8 -22,-2.4 -2,-0.5 5,-0.1 -0.933 19.9-159.8-149.2 169.0 76.2 25.2 35.0 189 197 A H E > - d 0 253B 13 63,-0.7 3,-1.2 3,-0.3 65,-0.8 -0.950 31.0-119.9-152.0 152.1 77.5 23.1 32.4 190 198 A P T 3 S+ 0 0 56 0, 0.0 64,-0.1 0, 0.0 65,-0.1 0.881 114.7 60.8 -56.6 -46.8 78.4 23.5 28.7 191 199 A S T 3 S+ 0 0 57 63,-0.1 2,-0.4 62,-0.1 11,-0.1 0.064 96.1 78.2 -70.1 17.5 76.0 20.9 27.9 192 200 A F < + 0 0 12 -3,-1.2 62,-5.9 60,-0.1 63,-0.5 -0.962 61.2 137.6-140.6 120.3 73.2 22.9 29.5 193 201 A T - 0 0 37 -2,-0.4 -2,-0.0 60,-0.3 -5,-0.0 -0.996 59.8 -74.2-163.2 166.6 71.5 25.8 27.9 194 202 A S S S+ 0 0 63 -2,-0.3 -1,-0.0 1,-0.3 62,-0.0 0.594 127.5 15.5 -17.9 -56.2 68.6 28.1 26.9 195 203 A E S S+ 0 0 169 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.761 95.1 113.1 -98.7 -36.8 67.3 25.8 24.3 196 204 A S S S- 0 0 42 1,-0.1 -3,-0.2 3,-0.0 2,-0.2 -0.135 75.4-115.1 -42.2 116.7 69.1 22.6 25.2 197 205 A T - 0 0 132 -5,-0.1 -1,-0.1 2,-0.0 -2,-0.1 -0.456 51.3 -61.7 -69.1 134.6 66.3 20.2 26.4 198 206 A K + 0 0 102 -2,-0.2 -5,-0.2 1,-0.1 -3,-0.0 0.442 44.6 177.8 23.4-158.0 66.3 19.2 29.9 199 207 A Q > + 0 0 79 -7,-0.1 3,-0.6 2,-0.0 4,-0.2 0.523 1.3 176.7 123.5 73.7 69.1 17.2 31.7 200 208 A P T >> S+ 0 0 52 0, 0.0 3,-3.4 0, 0.0 4,-1.4 0.890 74.8 69.7 -64.6 -43.4 68.3 16.7 35.3 201 209 A K H 3> S+ 0 0 114 1,-0.3 4,-2.9 2,-0.2 5,-0.3 0.783 79.6 78.8 -47.1 -33.0 71.3 14.6 35.9 202 210 A L H <4 S+ 0 0 2 -3,-0.6 -1,-0.3 1,-0.2 4,-0.3 0.756 110.2 25.4 -46.2 -28.9 73.3 17.6 35.4 203 211 A L H X> S+ 0 0 0 -3,-3.4 4,-2.2 21,-0.2 3,-0.7 0.824 119.0 52.8-100.2 -51.7 72.2 18.4 39.0 204 212 A H H 3X S+ 0 0 38 -4,-1.4 4,-1.0 1,-0.3 -3,-0.2 0.751 100.4 71.7 -58.9 -25.5 71.5 15.1 40.7 205 213 A Q H 3X S+ 0 0 70 -4,-2.9 4,-0.8 -5,-0.3 -1,-0.3 0.938 105.4 31.7 -56.1 -53.9 74.8 14.2 39.6 206 214 A V H <> S+ 0 0 3 -3,-0.7 4,-1.8 -4,-0.3 5,-0.3 0.827 106.4 72.0 -73.2 -38.8 76.6 16.4 41.9 207 215 A V H X S+ 0 0 1 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.760 98.8 52.7 -51.7 -25.3 74.0 16.1 44.6 208 216 A E H >X S+ 0 0 117 -4,-1.0 4,-4.3 -3,-0.2 3,-1.4 0.993 104.0 50.6 -75.5 -58.6 75.2 12.7 45.1 209 217 A Q H 3X S+ 0 0 28 -4,-0.8 4,-4.3 1,-0.3 6,-0.3 0.905 108.2 52.5 -39.7 -63.4 78.9 13.2 45.6 210 218 A L H 3<>S+ 0 0 1 -4,-1.8 6,-2.3 1,-0.3 5,-1.6 0.770 119.0 37.7 -46.7 -33.0 78.4 15.8 48.1 211 219 A Q H X<5S+ 0 0 64 -3,-1.4 3,-2.7 -4,-0.6 -1,-0.3 0.885 111.0 59.7 -83.2 -47.0 76.2 13.3 49.9 212 220 A K H 3<5S+ 0 0 134 -4,-4.3 -2,-0.2 1,-0.3 -3,-0.2 0.885 111.9 41.7 -48.2 -44.9 78.4 10.5 49.0 213 221 A V T 3<5S- 0 0 54 -4,-4.3 -1,-0.3 -5,-0.2 -2,-0.2 0.181 117.6-109.0 -94.5 19.6 81.1 12.2 50.8 214 222 A H T < 5S+ 0 0 145 -3,-2.7 18,-0.2 -5,-0.2 -3,-0.2 0.493 86.5 118.2 71.6 1.5 79.1 13.4 53.8 215 223 A F S -d 189 0B 22 0, 0.0 3,-3.0 0, 0.0 -60,-0.3 -0.415 30.7-131.4 -63.3 131.5 72.0 27.1 31.3 254 262 A K G > S+ 0 0 62 -62,-5.9 3,-0.7 -65,-0.8 4,-0.3 0.784 105.5 67.8 -55.8 -24.4 75.5 27.9 30.3 255 263 A D G 3 S+ 0 0 63 -63,-0.5 -1,-0.3 1,-0.2 50,-0.3 0.451 109.8 30.6 -77.3 2.0 74.1 30.5 28.1 256 264 A Q G < S+ 0 0 33 -3,-3.0 4,-0.5 48,-0.1 -1,-0.2 0.097 82.9 107.3-155.1 39.7 72.9 32.6 31.0 257 265 A Y S X> S+ 0 0 2 -3,-0.7 4,-4.4 48,-0.2 3,-1.5 0.965 75.8 50.5 -75.0 -73.4 75.2 32.2 34.1 258 266 A Y H 3> S+ 0 0 36 1,-0.3 4,-0.5 2,-0.3 -1,-0.1 0.586 110.4 54.0 -49.6 -17.2 77.3 35.4 34.4 259 267 A C H 3> S+ 0 0 7 29,-0.3 4,-1.8 3,-0.2 -1,-0.3 0.851 119.1 33.9 -82.1 -39.9 74.1 37.3 34.2 260 268 A G H <> S+ 0 0 8 -3,-1.5 4,-3.7 -4,-0.5 -2,-0.3 0.881 118.8 51.9 -74.8 -51.6 72.8 35.2 37.1 261 269 A V H X S+ 0 0 5 -4,-4.4 4,-1.3 2,-0.2 -3,-0.2 0.878 115.3 43.7 -55.8 -43.5 76.2 34.9 38.8 262 270 A L H X S+ 0 0 6 -4,-0.5 4,-0.7 -5,-0.4 3,-0.5 0.990 115.1 49.0 -60.9 -59.5 76.4 38.6 38.6 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