==== 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 15-DEC-95 8ICO . 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) . 17942.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 72.8 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 . 3 0.9 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 . 43 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 38.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 0 3 2 1 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 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 . 1 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 0 213 0, 0.0 39,-0.1 0, 0.0 38,-0.1 0.000 360.0 360.0 360.0 -14.8 67.2 58.1 56.9 2 10 A T + 0 0 122 37,-0.1 4,-0.3 3,-0.0 37,-0.0 0.088 360.0 76.2-170.2 -18.6 67.1 59.2 60.5 3 11 A L S S+ 0 0 56 1,-0.2 42,-0.3 36,-0.1 4,-0.1 0.793 114.8 22.4 -79.1 -20.4 65.0 62.2 60.2 4 12 A N S > S+ 0 0 6 35,-0.1 4,-2.6 40,-0.1 5,-0.3 0.235 91.0 127.1-127.9 15.8 62.0 60.1 59.9 5 13 A G H > S+ 0 0 17 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.768 72.1 39.8 -34.2 -66.0 63.4 57.1 61.6 6 14 A G H > S+ 0 0 36 -4,-0.3 4,-4.0 2,-0.2 5,-0.4 0.911 114.1 57.1 -60.0 -44.7 60.9 56.3 64.3 7 15 A I H > S+ 0 0 7 1,-0.3 4,-1.6 2,-0.2 -2,-0.2 0.899 112.1 39.1 -53.3 -48.8 58.0 57.1 62.0 8 16 A T H X S+ 0 0 22 -4,-2.6 4,-1.8 1,-0.2 -1,-0.3 0.815 117.9 50.9 -72.8 -32.1 59.1 54.6 59.4 9 17 A D H X S+ 0 0 103 -4,-2.0 4,-2.1 -5,-0.3 -2,-0.2 0.911 110.7 44.9 -73.1 -39.0 60.1 52.1 62.0 10 18 A M H X S+ 0 0 7 -4,-4.0 4,-2.4 2,-0.2 -1,-0.2 0.906 113.1 55.7 -65.8 -38.7 56.9 52.2 64.0 11 19 A L H X S+ 0 0 1 -4,-1.6 4,-2.2 -5,-0.4 -2,-0.2 0.820 109.7 43.2 -59.2 -44.6 55.1 52.1 60.6 12 20 A T H X S+ 0 0 51 -4,-1.8 4,-2.3 2,-0.2 5,-0.3 0.823 109.7 56.9 -76.3 -32.5 56.8 48.9 59.6 13 21 A E H X S+ 0 0 92 -4,-2.1 4,-1.2 1,-0.2 -2,-0.2 0.963 112.3 44.1 -57.5 -48.7 56.4 47.4 63.0 14 22 A L H X S+ 0 0 0 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.888 113.2 50.6 -59.5 -48.6 52.7 48.0 62.4 15 23 A A H >X S+ 0 0 2 -4,-2.2 4,-1.8 1,-0.2 3,-1.7 0.991 108.8 50.1 -56.0 -65.5 52.7 46.7 58.9 16 24 A N H 3X S+ 0 0 84 -4,-2.3 4,-1.6 1,-0.3 5,-0.4 0.752 107.6 56.8 -45.1 -30.9 54.5 43.5 59.7 17 25 A F H 3X>S+ 0 0 35 -4,-1.2 5,-1.6 -5,-0.3 4,-0.7 0.927 104.1 50.3 -75.2 -35.5 52.0 43.0 62.3 18 26 A E H <<5S+ 0 0 8 -4,-1.7 6,-1.0 -3,-1.7 4,-0.3 0.988 111.7 47.2 -63.2 -52.0 49.1 43.2 60.1 19 27 A K H <5S+ 0 0 84 -4,-1.8 -1,-0.2 4,-0.2 -2,-0.2 0.903 121.9 30.5 -53.9 -49.8 50.4 40.8 57.6 20 28 A N H <5S+ 0 0 19 -4,-1.6 -3,-0.2 -5,-0.1 -2,-0.1 0.977 130.3 28.3 -76.0 -68.6 51.6 38.0 60.1 21 29 A V T <5S+ 0 0 34 -4,-0.7 2,-0.2 -5,-0.4 -3,-0.2 0.973 132.9 32.7 -63.2 -49.2 49.3 38.1 63.1 22 30 A S S + 0 0 25 -6,-1.0 4,-3.4 1,-0.2 5,-0.4 -0.511 22.0 170.7-107.7 62.9 45.3 42.1 56.4 25 33 A I H > S+ 0 0 95 -2,-0.5 4,-2.2 1,-0.2 -1,-0.2 0.774 77.5 58.6 -36.2 -40.2 47.3 42.5 53.3 26 34 A H H > S+ 0 0 146 2,-0.3 4,-3.4 1,-0.2 -1,-0.2 0.987 112.2 32.5 -60.3 -67.2 45.5 45.8 52.8 27 35 A K H > S+ 0 0 112 1,-0.3 4,-3.0 2,-0.3 5,-0.3 0.881 120.3 55.6 -58.0 -36.5 46.4 47.7 56.0 28 36 A Y H X S+ 0 0 30 -4,-3.4 4,-1.0 1,-0.2 -1,-0.3 0.900 109.4 44.0 -63.2 -35.1 49.5 45.8 55.8 29 37 A N H X S+ 0 0 77 -4,-2.2 4,-1.6 -5,-0.4 -2,-0.3 0.900 110.8 57.7 -74.4 -35.9 49.9 47.3 52.4 30 38 A A H >X S+ 0 0 31 -4,-3.4 4,-2.0 1,-0.2 3,-0.7 0.968 103.5 49.6 -55.7 -60.1 48.9 50.6 53.7 31 39 A Y H 3X S+ 0 0 14 -4,-3.0 4,-2.2 1,-0.3 -1,-0.2 0.824 108.9 58.5 -49.0 -35.8 51.5 50.9 56.4 32 40 A R H 3X S+ 0 0 140 -4,-1.0 4,-1.8 -5,-0.3 -1,-0.3 0.900 104.7 42.0 -67.2 -42.9 54.0 50.0 53.8 33 41 A K H X S+ 0 0 35 -4,-3.0 4,-1.7 1,-0.2 3,-1.2 0.913 110.3 51.9 -67.1 -53.3 56.8 57.9 51.4 38 46 A I H 3< S+ 0 0 0 -4,-3.0 -1,-0.2 1,-0.3 -3,-0.2 0.823 104.2 64.1 -56.8 -28.0 57.5 59.5 54.7 39 47 A A H 3< S+ 0 0 42 -4,-1.2 -1,-0.3 -5,-0.4 -2,-0.2 0.854 103.8 44.6 -61.1 -37.2 61.0 57.9 54.3 40 48 A K H << S+ 0 0 172 -3,-1.2 -1,-0.2 -4,-0.7 -2,-0.2 0.933 85.8 113.3 -71.3 -49.6 61.8 60.0 51.3 41 49 A Y < - 0 0 44 -4,-1.7 4,-0.1 1,-0.2 -38,-0.1 -0.034 63.3-141.7 -42.9 120.8 60.4 63.2 52.7 42 50 A P S S+ 0 0 84 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.028 70.6 59.6 -65.7 3.9 63.2 65.6 53.2 43 51 A H S S- 0 0 111 -39,-0.0 2,-0.7 -40,-0.0 -40,-0.0 -0.933 90.6 -88.2-143.8 168.8 62.1 67.2 56.4 44 52 A K - 0 0 117 -2,-0.3 2,-0.2 1,-0.0 -40,-0.1 -0.692 42.3-129.8 -79.6 111.1 61.3 66.4 59.9 45 53 A I - 0 0 6 -2,-0.7 3,-0.1 -42,-0.3 -38,-0.1 -0.444 27.3-175.9 -62.0 124.1 57.6 65.5 60.1 46 54 A K - 0 0 144 1,-0.2 2,-0.3 -2,-0.2 -1,-0.2 0.508 57.7 -4.9-102.7 -8.3 56.4 67.7 62.9 47 55 A S S > S- 0 0 43 1,-0.1 4,-1.7 22,-0.0 -1,-0.2 -0.977 76.0 -92.4-172.2 167.9 52.8 66.5 63.2 48 56 A G H > S+ 0 0 0 -2,-0.3 4,-4.0 1,-0.2 3,-0.3 0.954 117.6 55.7 -59.6 -48.6 50.2 64.3 61.7 49 57 A A H > S+ 0 0 67 1,-0.3 4,-1.0 2,-0.2 -1,-0.2 0.873 105.0 51.6 -53.2 -39.5 48.8 66.9 59.4 50 58 A E H >4 S+ 0 0 37 1,-0.2 3,-0.7 2,-0.2 -1,-0.3 0.913 115.0 43.2 -61.7 -43.2 52.1 67.7 57.8 51 59 A A H >< S+ 0 0 0 -4,-1.7 3,-3.0 -3,-0.3 -2,-0.2 0.899 102.0 71.1 -63.7 -46.4 52.5 64.0 57.2 52 60 A K H 3< S+ 0 0 92 -4,-4.0 -1,-0.2 1,-0.3 -2,-0.2 0.625 84.5 67.3 -38.9 -36.5 48.9 63.9 56.2 53 61 A K T << S+ 0 0 157 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.652 82.2 103.4 -62.4 -25.1 49.7 65.8 53.0 54 62 A L S X S- 0 0 27 -3,-3.0 3,-1.3 -4,-0.2 2,-0.4 -0.332 86.2-107.1 -68.5 148.6 51.6 62.9 51.8 55 63 A P T 3 S+ 0 0 96 0, 0.0 -18,-0.2 0, 0.0 -1,-0.1 -0.584 108.4 25.0 -71.0 128.4 50.2 60.5 49.4 56 64 A G T 3 S+ 0 0 32 -2,-0.4 2,-0.8 1,-0.2 -22,-0.2 0.075 98.5 104.7 99.4 -21.6 49.4 57.4 51.3 57 65 A V < + 0 0 9 -3,-1.3 -1,-0.2 -6,-0.2 2,-0.1 -0.793 43.2 157.1-103.4 126.0 48.9 59.0 54.5 58 66 A G > - 0 0 25 -2,-0.8 4,-2.3 -3,-0.1 5,-0.2 -0.354 56.6 -65.5-117.9-159.2 45.6 59.4 55.7 59 67 A T H > S+ 0 0 89 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.903 122.5 54.9 -60.8 -47.9 43.7 59.9 58.8 60 68 A K H > S+ 0 0 137 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.945 116.2 34.8 -54.1 -54.9 44.4 56.6 60.3 61 69 A I H > S+ 0 0 13 1,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.825 111.3 62.0 -69.0 -36.5 48.1 56.8 60.1 62 70 A A H X S+ 0 0 9 -4,-2.3 4,-2.3 1,-0.3 -1,-0.2 0.919 102.7 53.1 -58.2 -39.6 48.3 60.5 60.8 63 71 A E H X S+ 0 0 134 -4,-2.1 4,-1.6 2,-0.2 -1,-0.3 0.880 108.6 47.5 -64.1 -35.4 46.8 59.9 64.1 64 72 A K H X S+ 0 0 35 -4,-0.9 4,-1.7 1,-0.2 5,-0.2 0.931 106.3 59.4 -70.3 -42.4 49.4 57.3 64.9 65 73 A I H X S+ 0 0 0 -4,-3.2 4,-2.1 1,-0.2 -2,-0.2 0.925 106.3 49.1 -52.6 -45.7 52.0 59.7 63.8 66 74 A D H >X S+ 0 0 72 -4,-2.3 4,-3.0 2,-0.2 3,-1.3 0.980 107.6 49.0 -56.9 -66.1 50.8 62.2 66.4 67 75 A E H 3X S+ 0 0 77 -4,-1.6 4,-0.9 1,-0.3 6,-0.6 0.759 114.5 50.0 -43.9 -30.4 50.7 59.9 69.5 68 76 A F H 3< S+ 0 0 49 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.879 110.3 46.9 -82.4 -35.2 54.0 58.9 68.6 69 77 A L H << S+ 0 0 66 -4,-2.1 -2,-0.2 -3,-1.3 -3,-0.2 0.941 119.0 42.1 -69.7 -42.6 55.3 62.4 68.2 70 78 A A H < S+ 0 0 87 -4,-3.0 2,-0.5 1,-0.2 -3,-0.2 0.994 126.1 26.1 -64.1 -78.9 53.8 63.5 71.5 71 79 A T S < S- 0 0 71 -4,-0.9 2,-3.6 2,-0.1 -1,-0.2 -0.719 88.6-123.2 -85.4 126.2 54.5 60.4 73.8 72 80 A G S S+ 0 0 72 -2,-0.5 2,-0.2 -3,-0.1 -4,-0.1 0.090 90.0 52.6 -61.3 38.6 57.6 58.6 72.6 73 81 A K S S- 0 0 107 -2,-3.6 2,-0.3 -6,-0.6 -2,-0.1 -0.780 73.4-128.1-150.1-168.0 55.5 55.5 72.3 74 82 A L > - 0 0 4 -2,-0.2 4,-1.5 1,-0.2 5,-0.2 -0.986 11.1-136.8-153.4 137.6 52.3 54.1 70.9 75 83 A R H >> S+ 0 0 168 -2,-0.3 4,-3.3 2,-0.2 3,-1.7 0.990 104.4 42.5 -60.3 -64.9 49.3 52.1 72.4 76 84 A K H 3> S+ 0 0 85 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.843 113.9 55.6 -48.6 -38.2 48.7 49.5 69.8 77 85 A L H 3> S+ 0 0 16 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.824 111.4 42.6 -68.5 -28.9 52.5 49.0 69.6 78 86 A E H X S+ 0 0 125 -4,-3.3 4,-2.3 -5,-0.2 3,-0.5 0.980 113.4 42.6 -54.6 -64.1 49.6 46.3 73.1 80 88 A I H 3< S+ 0 0 15 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.871 110.2 54.8 -48.1 -52.9 51.0 44.0 70.2 81 89 A R H 3< S+ 0 0 191 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.885 112.9 44.0 -53.0 -42.1 54.5 43.7 71.6 82 90 A Q H << S+ 0 0 137 -4,-1.7 -2,-0.2 -3,-0.5 -1,-0.2 0.962 88.6 108.4 -67.4 -52.5 53.1 42.4 74.8 83 91 A D X - 0 0 67 -4,-2.3 4,-1.9 -5,-0.2 5,-0.2 0.138 56.5-157.3 -31.8 114.3 50.5 40.0 73.2 84 92 A D H > S+ 0 0 93 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.921 87.9 57.0 -69.7 -36.6 51.6 36.6 73.6 85 93 A T H > S+ 0 0 47 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.958 110.9 42.4 -58.9 -47.7 49.6 35.4 70.7 86 94 A S H > S+ 0 0 3 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.875 111.8 54.4 -68.6 -30.6 51.3 37.6 68.4 87 95 A S H X S+ 0 0 52 -4,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.862 103.6 59.9 -67.5 -31.4 54.8 37.0 69.9 88 96 A S H X S+ 0 0 13 -4,-2.3 4,-2.4 1,-0.2 5,-0.3 0.885 105.7 45.2 -62.0 -40.7 54.2 33.4 69.4 89 97 A I H X S+ 0 0 5 -4,-1.5 4,-1.8 1,-0.2 -1,-0.2 0.890 106.4 57.4 -71.6 -42.5 53.9 33.8 65.8 90 98 A N H < S+ 0 0 69 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.738 114.1 43.3 -61.3 -17.7 56.8 36.1 65.4 91 99 A F H >< S+ 0 0 63 -4,-1.0 3,-2.4 -3,-0.3 -2,-0.2 0.873 109.4 48.9 -90.4 -52.4 58.8 33.3 67.0 92 100 A L H >< S+ 0 0 0 -4,-2.4 3,-2.5 1,-0.3 6,-0.2 0.875 99.3 71.7 -57.0 -35.7 57.6 30.1 65.3 93 101 A T T 3< S+ 0 0 40 -4,-1.8 -1,-0.3 1,-0.3 4,-0.1 0.604 83.3 73.3 -57.2 -9.7 58.0 31.9 62.1 94 102 A R T < S+ 0 0 109 -3,-2.4 -1,-0.3 -5,-0.1 2,-0.3 0.627 72.3 96.8 -83.3 -13.0 61.7 31.6 62.8 95 103 A V S X S- 0 0 2 -3,-2.5 3,-2.3 -4,-0.2 2,-0.3 -0.557 89.9-109.6 -74.8 133.0 61.8 27.9 62.0 96 104 A S T 3 S+ 0 0 44 1,-0.3 35,-0.2 -2,-0.3 36,-0.1 -0.591 108.8 25.6 -67.4 129.2 62.9 27.3 58.5 97 105 A G T 3 S+ 0 0 33 -2,-0.3 2,-0.5 1,-0.3 -1,-0.3 0.193 98.1 102.1 103.4 -14.6 59.8 26.1 56.8 98 106 A I < + 0 0 9 -3,-2.3 -1,-0.3 -6,-0.2 0, 0.0 -0.937 44.9 170.1-107.9 130.0 57.3 27.8 59.1 99 107 A G > - 0 0 29 -2,-0.5 4,-2.4 -3,-0.1 5,-0.2 -0.484 52.3 -76.0-120.8-172.4 55.8 30.9 57.7 100 108 A P H > S+ 0 0 40 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.887 124.9 54.5 -60.0 -44.4 52.9 33.0 59.0 101 109 A S H > S+ 0 0 80 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.939 113.4 39.7 -59.8 -48.4 50.3 30.7 57.9 102 110 A A H > S+ 0 0 18 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.871 112.2 58.7 -70.9 -28.8 51.6 27.8 59.6 103 111 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.918 106.9 48.1 -63.5 -38.8 52.6 29.9 62.6 104 112 A R H X S+ 0 0 53 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.985 112.0 47.9 -63.2 -53.0 49.0 30.9 63.0 105 113 A K H X S+ 0 0 103 -4,-2.0 4,-2.4 1,-0.2 5,-0.2 0.911 112.2 49.0 -52.6 -49.9 47.6 27.5 62.7 106 114 A F H X>S+ 0 0 0 -4,-2.7 5,-3.8 1,-0.3 4,-0.5 0.928 110.0 51.9 -57.7 -44.4 50.1 26.0 65.2 107 115 A V H ><5S+ 0 0 3 -4,-2.0 3,-1.1 -5,-0.3 -1,-0.3 0.895 106.3 53.9 -59.6 -40.2 49.5 28.7 67.6 108 116 A D H 3<5S+ 0 0 128 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.945 105.6 51.0 -63.0 -45.4 45.9 28.1 67.4 109 117 A E H 3<5S- 0 0 119 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.613 130.3-103.4 -66.2 -6.7 46.3 24.5 68.2 110 118 A G T <<5S+ 0 0 33 -3,-1.1 2,-1.1 -4,-0.5 3,-0.3 0.642 74.4 141.9 95.5 21.8 48.4 25.9 71.1 111 119 A I < + 0 0 7 -5,-3.8 -1,-0.2 -6,-0.2 -2,-0.1 -0.781 11.6 139.3 -96.3 106.4 51.8 25.3 69.8 112 120 A K + 0 0 73 -2,-1.1 -1,-0.2 -3,-0.1 2,-0.1 0.808 49.1 58.8-112.8 -42.4 53.7 28.2 70.9 113 121 A T S > S- 0 0 62 -3,-0.3 4,-2.4 1,-0.1 3,-0.2 -0.417 81.4-113.7 -89.1 164.0 57.1 27.1 72.1 114 122 A L H > S+ 0 0 29 1,-0.3 4,-1.6 2,-0.2 -1,-0.1 0.850 121.1 56.9 -60.4 -35.1 60.0 25.2 70.4 115 123 A E H > S+ 0 0 118 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.919 100.8 54.1 -66.1 -40.4 59.3 22.6 72.9 116 124 A D H > S+ 0 0 45 1,-0.3 4,-0.7 2,-0.2 -2,-0.2 0.939 106.6 54.7 -58.3 -43.1 55.6 22.4 71.7 117 125 A L H >< S+ 0 0 1 -4,-2.4 3,-0.6 1,-0.2 -1,-0.3 0.864 105.6 52.0 -60.2 -35.5 57.0 21.9 68.4 118 126 A R H >< S+ 0 0 118 -4,-1.6 3,-1.5 1,-0.2 -1,-0.2 0.920 106.5 50.8 -67.3 -41.4 59.1 19.0 69.6 119 127 A K H 3< S+ 0 0 154 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.515 118.3 42.8 -69.1 -9.4 56.3 17.1 71.2 120 128 A N T X< + 0 0 42 -4,-0.7 3,-2.3 -3,-0.6 -1,-0.3 0.049 63.2 135.0-129.9 32.5 54.5 17.5 68.1 121 129 A E G X + 0 0 97 -3,-1.5 3,-1.8 1,-0.3 -1,-0.1 0.784 68.3 73.3 -49.5 -26.4 57.1 16.8 65.4 122 130 A D G 3 S+ 0 0 114 1,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.850 91.2 53.7 -57.2 -36.7 54.4 14.8 63.8 123 131 A K G < S+ 0 0 80 -3,-2.3 2,-0.4 -6,-0.1 -1,-0.3 0.412 95.4 88.5 -79.5 -0.5 52.4 17.8 62.7 124 132 A L S < S- 0 0 4 -3,-1.8 2,-0.0 -4,-0.3 5,-0.0 -0.862 73.2-133.2-102.4 134.5 55.5 19.2 61.0 125 133 A N > - 0 0 89 -2,-0.4 4,-1.5 -28,-0.1 5,-0.2 -0.315 40.2 -88.4 -78.1 168.7 56.5 18.4 57.3 126 134 A H H >> S+ 0 0 107 2,-0.2 4,-2.9 1,-0.2 3,-0.9 0.831 124.0 50.7 -40.5 -59.4 60.1 17.5 56.3 127 135 A H H 3> S+ 0 0 45 1,-0.3 4,-3.3 2,-0.2 3,-0.4 0.947 113.7 44.6 -44.9 -68.8 61.4 21.0 55.8 128 136 A Q H 3> S+ 0 0 14 1,-0.3 4,-1.7 -31,-0.2 -1,-0.3 0.640 111.3 54.5 -51.2 -24.3 60.1 22.2 59.1 129 137 A R H < S+ 0 0 10 -4,-1.7 3,-1.3 -5,-0.2 4,-0.3 0.889 108.6 56.4 -67.4 -43.4 63.4 22.3 63.9 133 141 A K H 3< S+ 0 0 129 -4,-3.2 3,-0.3 1,-0.3 -2,-0.2 0.912 118.1 29.9 -56.4 -50.7 66.3 20.0 64.2 134 142 A Y T 3X S+ 0 0 17 -4,-2.2 4,-2.7 1,-0.2 -1,-0.3 0.005 77.5 128.2-102.4 28.5 68.9 22.5 63.4 135 143 A F H <> S+ 0 0 25 -3,-1.3 4,-1.2 2,-0.2 -1,-0.2 0.913 76.8 47.7 -49.1 -47.8 67.1 25.6 64.7 136 144 A G H >> S+ 0 0 42 -3,-0.3 3,-1.6 -4,-0.3 4,-0.6 0.984 115.1 42.2 -58.0 -64.6 70.2 26.5 66.7 137 145 A D H >4 S+ 0 0 34 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.746 108.2 62.2 -55.9 -28.1 72.7 26.1 64.0 138 146 A F H 3< S+ 0 0 42 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.821 98.7 55.2 -71.7 -23.1 70.5 27.7 61.5 139 147 A E H << S+ 0 0 98 -3,-1.6 -1,-0.2 -4,-1.2 2,-0.2 0.658 90.4 94.3 -80.8 -11.9 70.5 30.9 63.4 140 148 A K S << S- 0 0 113 -3,-0.6 2,-0.1 -4,-0.6 -3,-0.0 -0.484 75.0-118.6 -81.3 145.8 74.3 31.3 63.5 141 149 A R - 0 0 141 -2,-0.2 40,-0.2 1,-0.1 -1,-0.1 -0.388 28.0-111.4 -79.6 159.3 76.4 33.2 61.0 142 150 A I E -A 180 0A 0 38,-3.9 38,-2.1 -2,-0.1 2,-0.1 -0.837 24.1-134.9 -99.2 108.0 79.0 31.5 58.8 143 151 A P E >> -A 179 0A 41 0, 0.0 3,-2.9 0, 0.0 4,-1.8 -0.418 14.9-133.6 -60.6 128.5 82.6 32.5 59.7 144 152 A R H 3> S+ 0 0 63 34,-3.2 4,-2.4 1,-0.3 5,-0.2 0.831 105.8 69.6 -47.5 -40.0 84.3 33.2 56.4 145 153 A E H 34 S+ 0 0 122 33,-0.3 4,-0.4 1,-0.2 -1,-0.3 0.782 108.3 37.0 -49.8 -32.9 87.1 31.2 57.6 146 154 A E H <> S+ 0 0 24 -3,-2.9 4,-2.6 2,-0.2 3,-0.3 0.777 106.6 64.4 -86.6 -39.7 84.7 28.2 57.2 147 155 A M H X S+ 0 0 2 -4,-1.8 4,-2.9 1,-0.2 5,-0.2 0.898 102.2 53.1 -49.7 -43.8 83.1 29.5 54.1 148 156 A L H X S+ 0 0 74 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.803 108.7 47.6 -62.3 -39.3 86.6 29.0 52.5 149 157 A Q H > S+ 0 0 64 -4,-0.4 4,-1.3 -3,-0.3 -1,-0.2 0.866 113.2 48.8 -73.8 -33.8 86.9 25.4 53.6 150 158 A M H X S+ 0 0 2 -4,-2.6 4,-2.4 2,-0.2 3,-0.3 0.929 112.8 46.2 -67.2 -47.8 83.4 24.7 52.3 151 159 A Q H X S+ 0 0 61 -4,-2.9 4,-2.3 1,-0.3 5,-0.2 0.887 107.1 60.3 -59.9 -42.0 84.0 26.3 49.0 152 160 A D H X S+ 0 0 86 -4,-1.7 4,-1.2 -5,-0.2 -1,-0.3 0.876 109.2 42.0 -56.5 -37.4 87.2 24.6 48.9 153 161 A I H X S+ 0 0 36 -4,-1.3 4,-2.0 -3,-0.3 -2,-0.2 0.946 108.9 53.0 -76.1 -50.7 85.4 21.3 49.0 154 162 A V H X S+ 0 0 1 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.885 106.6 56.9 -53.1 -43.2 82.5 21.8 46.8 155 163 A L H X S+ 0 0 52 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.944 104.9 50.9 -57.6 -47.8 84.8 22.9 44.1 156 164 A N H X S+ 0 0 81 -4,-1.2 4,-3.0 -5,-0.2 -1,-0.2 0.876 112.9 42.3 -58.7 -41.5 86.8 19.7 44.2 157 165 A E H X S+ 0 0 21 -4,-2.0 4,-3.2 2,-0.2 -1,-0.2 0.988 109.9 56.5 -69.3 -49.6 84.0 17.4 43.9 158 166 A V H X S+ 0 0 6 -4,-2.3 4,-2.2 1,-0.3 7,-0.3 0.844 115.7 40.2 -39.4 -49.5 82.1 19.4 41.3 159 167 A K H < S+ 0 0 134 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.901 108.7 57.7 -69.2 -48.0 85.3 19.1 39.3 160 168 A K H < S+ 0 0 133 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.879 109.7 49.9 -53.6 -35.7 86.0 15.5 40.1 161 169 A V H < S- 0 0 46 -4,-3.2 2,-0.4 1,-0.3 -2,-0.2 0.998 135.2 -9.1 -66.5 -62.1 82.7 14.8 38.7 162 170 A D >< - 0 0 45 -4,-2.2 3,-0.6 -5,-0.2 -1,-0.3 -0.990 55.2-151.1-141.3 129.4 82.9 16.5 35.5 163 171 A S T 3 S+ 0 0 83 -2,-0.4 -4,-0.1 1,-0.2 -3,-0.1 0.583 94.9 70.5 -71.5 -16.2 85.7 18.9 34.7 164 172 A E T 3 S+ 0 0 112 -6,-0.1 -1,-0.2 -5,-0.1 -5,-0.1 0.830 75.2 102.9 -71.3 -38.0 83.3 20.7 32.5 165 173 A Y < - 0 0 14 -3,-0.6 2,-0.4 -7,-0.3 24,-0.2 -0.100 56.0-155.4 -51.4 148.0 81.3 22.1 35.4 166 174 A I E -B 188 0B 45 22,-1.5 22,-1.8 2,-0.0 2,-0.4 -0.997 14.8-178.3-127.4 121.2 81.7 25.7 36.4 167 175 A A E -B 187 0B 21 -2,-0.4 2,-0.4 20,-0.2 20,-0.2 -0.967 10.2-179.3-128.2 143.0 80.8 26.7 39.9 168 176 A T E -B 186 0B 32 18,-1.7 18,-2.2 -2,-0.4 2,-0.7 -0.939 24.8-138.6-140.9 117.0 80.9 30.1 41.7 169 177 A V E -B 185 0B 4 -2,-0.4 16,-0.3 16,-0.2 -2,-0.0 -0.626 34.4-172.6 -72.9 117.3 80.0 30.6 45.2 170 178 A C > + 0 0 1 14,-2.7 4,-0.6 -2,-0.7 14,-0.3 0.163 33.9 70.5 -90.3-146.9 78.0 33.8 45.0 171 179 A G H >> S- 0 0 13 93,-2.0 4,-1.1 1,-0.2 3,-0.8 -0.102 104.3 -39.6 74.6-173.2 76.6 35.9 47.8 172 180 A S H 34>S+ 0 0 25 1,-0.3 5,-0.8 2,-0.2 -1,-0.2 0.773 132.1 66.4 -59.7 -33.8 78.3 38.2 50.4 173 181 A F H >45S+ 0 0 12 -3,-0.3 3,-1.1 1,-0.2 -1,-0.3 0.908 102.5 47.2 -53.5 -43.0 81.0 35.6 50.7 174 182 A R H <<5S+ 0 0 47 -3,-0.8 -1,-0.2 -4,-0.6 -2,-0.2 0.857 106.9 58.2 -63.4 -42.9 81.8 36.5 47.1 175 183 A R T 3<5S- 0 0 63 -4,-1.1 2,-0.4 90,-0.1 -1,-0.3 -0.021 126.4 -96.0 -78.8 23.0 81.7 40.2 48.0 176 184 A G T < 5 + 0 0 36 -3,-1.1 -3,-0.2 1,-0.2 147,-0.1 -0.220 65.9 166.3 93.6 -44.3 84.4 39.9 50.7 177 185 A A < - 0 0 29 -5,-0.8 -1,-0.2 -2,-0.4 3,-0.1 0.474 39.2-136.0 -9.1 133.8 82.0 39.5 53.7 178 186 A E S S+ 0 0 139 1,-0.2 -34,-3.2 -35,-0.1 -33,-0.3 0.740 87.4 6.4 -73.6 -25.1 83.5 38.3 57.0 179 187 A S E S-A 143 0A 39 -36,-0.3 2,-0.3 -35,-0.1 -1,-0.2 -0.988 70.2-156.0-153.2 153.0 80.7 35.9 57.6 180 188 A S E -A 142 0A 0 -38,-2.1 -38,-3.9 -2,-0.3 3,-0.1 -0.912 20.7-132.1-134.9 162.6 77.7 34.8 55.6 181 189 A G S S- 0 0 33 -2,-0.3 65,-0.4 1,-0.3 2,-0.3 0.877 84.3 -12.1 -78.9 -41.2 74.3 33.4 56.4 182 190 A D S S- 0 0 56 63,-0.1 2,-0.6 -40,-0.1 -1,-0.3 -0.975 72.2-100.2-159.0 156.1 74.3 30.6 54.0 183 191 A M E - c 0 247B 1 63,-1.7 65,-2.1 -2,-0.3 2,-0.6 -0.757 27.1-167.5 -90.8 119.8 76.2 29.3 51.0 184 192 A D E - c 0 248B 23 -2,-0.6 -14,-2.7 -14,-0.3 2,-0.6 -0.871 4.7-172.8-101.9 112.0 74.9 30.0 47.4 185 193 A V E -Bc 169 249B 1 63,-2.8 65,-1.5 -2,-0.6 2,-0.5 -0.910 7.9-157.2-107.6 115.6 76.7 28.0 44.7 186 194 A L E -Bc 168 250B 2 -18,-2.2 -18,-1.7 -2,-0.6 2,-0.4 -0.744 18.1-174.3 -89.6 127.3 75.7 28.9 41.0 187 195 A L E +Bc 167 251B 1 63,-2.8 65,-2.8 -2,-0.5 2,-0.3 -0.933 13.7 156.0-129.3 146.4 76.4 26.1 38.7 188 196 A T E -Bc 166 252B 0 -22,-1.8 -22,-1.5 -2,-0.4 5,-0.1 -0.917 18.5-150.6-150.4 178.2 76.2 25.7 35.0 189 197 A H E > -Dc 192 253B 13 63,-0.9 3,-1.9 3,-0.6 65,-1.0 -0.991 26.2-120.9-158.2 151.0 77.6 23.6 32.2 190 198 A P T 3 S+ 0 0 54 0, 0.0 -1,-0.1 0, 0.0 65,-0.1 0.835 113.2 58.0 -59.9 -40.2 78.4 23.9 28.5 191 199 A S T 3 S+ 0 0 58 1,-0.1 2,-0.4 -3,-0.1 -27,-0.0 0.390 102.2 68.7 -77.5 11.4 76.2 21.1 27.6 192 200 A F B < +D 189 0B 16 -3,-1.9 62,-4.5 60,-0.1 -3,-0.6 -0.958 62.6 134.8-137.0 115.3 73.2 23.1 29.3 193 201 A T - 0 0 31 -2,-0.4 5,-0.2 60,-0.4 61,-0.0 -0.904 66.6 -62.0-149.2 170.4 71.8 26.4 27.8 194 202 A S S S+ 0 0 65 -2,-0.3 4,-0.1 1,-0.1 -2,-0.0 0.624 128.0 21.2 -21.8 -51.6 68.6 28.4 26.9 195 203 A E S S+ 0 0 149 2,-0.1 3,-0.2 1,-0.0 -1,-0.1 0.950 89.9 98.6 -86.0 -76.4 67.4 25.8 24.3 196 204 A S S S- 0 0 47 1,-0.2 2,-0.5 3,-0.0 -3,-0.3 0.141 87.8-114.6 -23.1 85.6 68.9 22.3 25.0 197 205 A T - 0 0 133 -5,-0.1 -1,-0.2 2,-0.0 -2,-0.1 -0.028 53.5 -83.2 -37.8 85.2 66.0 20.8 26.8 198 206 A K - 0 0 105 -2,-0.5 -5,-0.1 -5,-0.2 27,-0.1 0.379 24.2-142.0 41.5-173.9 67.6 20.3 30.2 199 207 A Q > - 0 0 86 25,-0.2 3,-4.0 -7,-0.1 4,-0.4 -0.181 16.5-173.4 175.7 61.1 69.7 17.5 31.7 200 208 A P T >> S+ 0 0 46 0, 0.0 4,-2.0 0, 0.0 3,-0.9 0.712 80.9 67.7 -38.5 -34.0 68.4 17.2 35.2 201 209 A K H 3> S+ 0 0 130 1,-0.3 4,-4.5 2,-0.2 5,-0.3 0.843 84.5 73.1 -60.9 -31.4 71.1 14.8 36.0 202 210 A L H <> S+ 0 0 3 -3,-4.0 4,-0.8 1,-0.3 -1,-0.3 0.873 106.4 34.4 -46.5 -45.2 73.5 17.7 35.7 203 211 A L H <> S+ 0 0 0 -3,-0.9 4,-1.5 -4,-0.4 -1,-0.3 0.894 118.3 55.6 -76.3 -43.4 72.2 19.0 38.9 204 212 A H H X S+ 0 0 41 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.823 98.5 57.4 -61.1 -42.5 71.8 15.5 40.4 205 213 A Q H X S+ 0 0 83 -4,-4.5 4,-1.7 1,-0.2 -1,-0.2 0.892 107.1 47.7 -62.5 -40.8 75.2 14.2 39.9 206 214 A V H X S+ 0 0 1 -4,-0.8 4,-3.1 -5,-0.3 5,-0.3 0.906 110.5 52.1 -64.7 -40.4 76.8 16.8 41.9 207 215 A V H X S+ 0 0 3 -4,-1.5 4,-2.0 1,-0.2 5,-0.3 0.953 109.1 49.9 -57.6 -46.9 74.4 16.5 44.6 208 216 A E H X S+ 0 0 127 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.878 110.8 49.6 -59.6 -38.1 75.0 12.9 44.8 209 217 A Q H X S+ 0 0 31 -4,-1.7 4,-1.8 1,-0.2 5,-0.2 0.990 109.7 50.9 -65.1 -52.3 78.7 13.4 44.9 210 218 A L H <>S+ 0 0 2 -4,-3.1 5,-2.6 1,-0.3 6,-1.4 0.795 114.1 44.3 -51.6 -34.3 78.5 15.9 47.6 211 219 A Q H ><5S+ 0 0 79 -4,-2.0 3,-1.2 -5,-0.3 -1,-0.3 0.843 104.1 66.1 -78.5 -36.5 76.3 13.6 49.6 212 220 A K H 3<5S+ 0 0 150 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.892 107.5 38.9 -52.6 -46.2 78.6 10.8 48.8 213 221 A V T 3<5S- 0 0 56 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.433 119.5-107.9 -87.6 -0.7 81.4 12.3 50.8 214 222 A H T < 5S+ 0 0 140 -3,-1.2 -3,-0.2 -5,-0.2 -2,-0.1 0.878 84.6 117.2 78.2 40.7 79.1 13.6 53.6 215 223 A F S - 0 0 21 1,-0.2 3,-0.6 7,-0.1 6,-0.2 -0.640 39.2-138.4 -73.1 100.3 84.1 17.4 62.4 236 244 A K T 3 - 0 0 104 -2,-1.2 2,-0.7 4,-0.3 -1,-0.2 0.838 61.0 -29.1 -25.1-128.9 87.9 17.1 62.5 237 245 A N T 3 S- 0 0 159 1,-0.3 -1,-0.2 -3,-0.1 4,-0.1 -0.573 104.8 -96.5-105.5 62.3 89.5 14.9 65.0 238 246 A D S < S+ 0 0 95 -2,-0.7 -1,-0.3 -3,-0.6 -2,-0.1 0.635 97.4 86.5 37.7 166.7 86.8 15.6 67.5 239 247 A E S S+ 0 0 189 -3,-0.1 2,-0.3 -4,-0.0 -1,-0.1 -0.134 101.6 54.3 102.4 -23.9 86.2 17.9 70.4 240 248 A K + 0 0 131 2,-0.0 -4,-0.3 0, 0.0 2,-0.3 -0.809 65.3 176.1-143.1 96.2 84.9 20.4 67.8 241 249 A E - 0 0 118 -2,-0.3 -6,-0.0 -6,-0.2 -4,-0.0 -0.690 35.0-111.7 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