==== 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 8ICJ . 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) . 17992.0 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 . 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 . 17 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 12.2 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 . 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 0 2 1 1 2 3 0 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 0 216 0, 0.0 39,-0.1 0, 0.0 38,-0.0 0.000 360.0 360.0 360.0 -26.1 67.2 58.1 56.8 2 10 A T + 0 0 123 37,-0.1 4,-0.3 3,-0.0 37,-0.0 0.324 360.0 65.7-154.4 -19.7 67.2 59.5 60.3 3 11 A L S S+ 0 0 55 1,-0.1 42,-0.3 36,-0.1 4,-0.2 0.876 115.7 30.2 -79.9 -36.7 64.9 62.5 60.2 4 12 A N S > S+ 0 0 6 35,-0.2 4,-2.1 1,-0.1 3,-0.5 0.597 92.1 111.7 -98.3 -8.3 61.9 60.3 59.5 5 13 A G H > S+ 0 0 17 2,-0.2 4,-5.3 1,-0.2 5,-0.3 0.686 72.0 44.3 -26.4 -75.9 63.0 57.1 61.3 6 14 A G H > S+ 0 0 38 -4,-0.3 4,-5.4 1,-0.2 5,-0.3 0.913 118.7 52.2 -45.9 -44.5 60.7 56.4 64.4 7 15 A I H > S+ 0 0 9 -3,-0.5 4,-1.7 2,-0.2 -2,-0.2 0.931 116.6 33.2 -58.2 -55.9 57.9 57.3 62.0 8 16 A T H X S+ 0 0 18 -4,-2.1 4,-2.2 1,-0.2 5,-0.2 0.907 121.3 54.4 -68.7 -40.5 58.8 55.0 59.3 9 17 A D H X S+ 0 0 102 -4,-5.3 4,-1.3 -5,-0.3 -2,-0.2 0.911 109.0 44.3 -58.9 -43.5 60.1 52.6 61.9 10 18 A M H X S+ 0 0 9 -4,-5.4 4,-1.8 -5,-0.3 -1,-0.2 0.916 110.8 58.4 -66.2 -37.4 56.9 52.6 63.9 11 19 A L H X S+ 0 0 0 -4,-1.7 4,-2.6 -5,-0.3 -2,-0.2 0.845 105.1 47.4 -53.2 -49.1 55.0 52.2 60.6 12 20 A T H X S+ 0 0 52 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.776 105.8 59.6 -68.8 -30.1 56.7 49.0 59.6 13 21 A E H < S+ 0 0 101 -4,-1.3 4,-0.5 -5,-0.2 -2,-0.2 0.986 111.0 42.6 -56.5 -54.6 56.1 47.6 63.1 14 22 A L H >X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 3,-0.8 0.916 115.1 49.1 -53.4 -57.5 52.4 48.1 62.3 15 23 A A H >X S+ 0 0 3 -4,-2.6 4,-2.4 1,-0.3 3,-0.7 0.978 109.8 49.5 -51.5 -67.6 52.6 46.8 58.8 16 24 A N H 3X S+ 0 0 81 -4,-2.2 4,-0.8 1,-0.3 5,-0.3 0.613 110.9 53.1 -50.9 -13.4 54.5 43.7 59.6 17 25 A F H <>>S+ 0 0 32 -3,-0.8 5,-1.3 -4,-0.5 4,-0.8 0.892 106.1 50.1 -89.6 -42.3 52.0 43.0 62.2 18 26 A E H <<5S+ 0 0 8 -4,-2.1 6,-1.4 -3,-0.7 4,-0.2 0.943 114.8 44.2 -56.9 -49.7 49.0 43.3 60.0 19 27 A K H <5S+ 0 0 74 -4,-2.4 -1,-0.2 4,-0.2 -3,-0.2 0.892 122.9 35.2 -67.3 -36.0 50.3 41.0 57.5 20 28 A N H <5S+ 0 0 24 -4,-0.8 -3,-0.2 -5,-0.3 -2,-0.2 0.970 127.2 27.3 -82.9 -75.4 51.6 38.4 60.1 21 29 A V T <5S+ 0 0 30 -4,-0.8 2,-0.2 -5,-0.3 -3,-0.2 0.912 131.8 34.2 -52.6 -49.4 49.3 38.1 63.1 22 30 A S S + 0 0 24 -6,-1.4 4,-3.3 1,-0.2 5,-0.4 -0.394 19.1 169.4 -87.7 56.4 45.3 42.2 56.5 25 33 A I H > S+ 0 0 99 -2,-1.3 4,-0.8 1,-0.2 -1,-0.2 0.710 76.9 46.6 -29.6 -46.2 47.2 42.0 53.3 26 34 A H H > S+ 0 0 148 2,-0.2 4,-1.8 -3,-0.2 -1,-0.2 0.918 111.3 44.1 -68.2 -57.9 45.9 45.6 52.6 27 35 A K H > S+ 0 0 115 -3,-0.4 4,-2.3 1,-0.3 3,-0.4 0.932 115.0 53.1 -54.8 -45.9 46.4 47.5 55.8 28 36 A Y H X S+ 0 0 28 -4,-3.3 4,-0.7 1,-0.3 -1,-0.3 0.871 109.6 46.7 -54.4 -39.2 49.6 45.9 55.9 29 37 A N H X S+ 0 0 80 -4,-0.8 4,-1.1 -5,-0.4 -1,-0.3 0.673 109.0 57.7 -74.4 -24.9 50.2 47.2 52.4 30 38 A A H >X S+ 0 0 28 -4,-1.8 4,-2.1 -3,-0.4 3,-0.5 0.958 102.1 50.3 -69.1 -55.5 49.0 50.6 53.5 31 39 A Y H 3X S+ 0 0 11 -4,-2.3 4,-2.5 1,-0.3 -2,-0.2 0.681 111.1 53.4 -53.7 -32.0 51.5 51.1 56.4 32 40 A R H 3X S+ 0 0 142 -4,-0.7 4,-1.0 -5,-0.3 -1,-0.3 0.799 104.0 49.3 -80.2 -36.6 54.2 50.3 54.0 33 41 A K H S+ 0 0 0 -4,-2.1 4,-3.2 22,-0.2 5,-0.5 0.985 108.5 58.3 -62.3 -60.1 53.2 55.3 53.8 35 43 A A H <5S+ 0 0 8 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.654 112.6 47.4 -42.1 -25.8 56.2 54.0 55.7 36 44 A S H >X5S+ 0 0 49 -4,-1.0 3,-1.1 -3,-0.4 4,-0.7 0.952 112.2 40.7 -78.3 -73.1 57.9 54.6 52.3 37 45 A V H >X5S+ 0 0 33 -4,-2.5 4,-1.9 1,-0.3 3,-0.7 0.797 111.2 55.8 -54.0 -39.9 56.8 58.1 51.2 38 46 A I H 3<5S+ 0 0 0 -4,-3.2 -1,-0.3 1,-0.2 -3,-0.1 0.844 105.3 57.1 -63.8 -27.6 57.2 59.6 54.6 39 47 A A H <4 S- 0 0 41 1,-0.2 4,-1.4 -3,-0.1 -1,-0.2 -0.993 71.3 -87.1-173.5 172.3 52.7 66.5 63.1 48 56 A G H >> S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.2 3,-1.3 0.968 120.2 50.2 -51.1 -63.9 49.9 64.5 61.8 49 57 A A H 3> S+ 0 0 69 1,-0.3 4,-1.2 2,-0.2 -1,-0.2 0.795 105.2 55.9 -43.9 -46.6 48.6 67.0 59.5 50 58 A E H 34 S+ 0 0 39 1,-0.2 -1,-0.3 2,-0.2 -2,-0.2 0.839 115.4 40.1 -57.4 -37.2 52.0 67.7 57.9 51 59 A A H X< S+ 0 0 0 -4,-1.4 3,-3.4 -3,-1.3 -2,-0.2 0.922 102.5 67.7 -72.1 -54.4 52.2 64.0 57.1 52 60 A K H 3< S+ 0 0 90 -4,-2.7 5,-0.2 1,-0.3 -2,-0.2 0.662 89.2 68.8 -39.0 -35.2 48.6 63.7 56.1 53 61 A K T 3< S+ 0 0 153 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.1 0.489 86.8 97.5 -68.0 -8.4 49.4 65.9 53.1 54 62 A L S X S- 0 0 38 -3,-3.4 3,-1.7 4,-0.1 2,-0.4 -0.471 88.8 -97.4 -86.7 157.0 51.4 63.0 51.9 55 63 A P T 3 S+ 0 0 90 0, 0.0 -18,-0.2 0, 0.0 -17,-0.1 -0.632 111.4 16.2 -77.4 128.0 50.4 60.4 49.4 56 64 A G T 3 S+ 0 0 31 -2,-0.4 2,-1.2 1,-0.1 -22,-0.2 0.309 97.1 131.8 88.7 5.0 49.1 57.2 51.1 57 65 A V < + 0 0 8 -3,-1.7 -1,-0.1 -5,-0.2 -3,-0.1 -0.660 34.3 179.2 -96.0 92.1 48.7 59.2 54.2 58 66 A G > - 0 0 24 -2,-1.2 4,-1.6 1,-0.1 -4,-0.1 -0.039 44.4-108.3 -77.9-177.5 45.5 58.8 55.8 59 67 A T H > S+ 0 0 81 2,-0.2 4,-1.7 3,-0.2 -1,-0.1 0.653 115.4 61.3 -82.2 -26.8 43.9 60.0 58.8 60 68 A K H 4 S+ 0 0 136 2,-0.2 4,-0.4 1,-0.2 -1,-0.1 0.903 114.6 33.0 -66.8 -43.9 44.3 56.6 60.4 61 69 A I H > S+ 0 0 14 2,-0.2 4,-2.1 1,-0.2 3,-0.4 0.761 113.2 59.0 -77.1 -41.7 47.9 56.7 60.2 62 70 A A H X S+ 0 0 7 -4,-1.6 4,-2.1 1,-0.3 -2,-0.2 0.936 104.2 55.1 -57.7 -43.0 48.2 60.5 60.6 63 71 A E H X S+ 0 0 130 -4,-1.7 4,-1.6 1,-0.2 -1,-0.3 0.856 104.3 54.7 -53.7 -37.7 46.4 59.8 63.9 64 72 A K H > S+ 0 0 35 -4,-0.4 4,-2.3 -3,-0.4 -2,-0.2 0.948 104.7 52.4 -61.8 -53.0 49.2 57.3 64.7 65 73 A I H X S+ 0 0 0 -4,-2.1 4,-5.8 2,-0.2 5,-0.4 0.902 104.7 55.9 -53.3 -49.5 52.0 59.9 64.2 66 74 A D H X S+ 0 0 75 -4,-2.1 4,-5.0 1,-0.3 5,-0.2 0.951 110.2 44.1 -51.4 -52.0 50.4 62.4 66.6 67 75 A E H X S+ 0 0 81 -4,-1.6 4,-2.4 1,-0.2 6,-0.5 0.891 120.1 42.6 -59.2 -41.9 50.3 60.0 69.4 68 76 A F H < S+ 0 0 53 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.938 117.2 45.2 -72.7 -46.0 53.8 59.0 68.5 69 77 A L H < S+ 0 0 52 -4,-5.8 -2,-0.2 -5,-0.2 -3,-0.2 0.957 119.8 44.0 -62.1 -43.9 55.1 62.4 67.9 70 78 A A H < S+ 0 0 83 -4,-5.0 2,-0.4 -5,-0.4 -2,-0.2 0.999 122.3 29.0 -64.9 -71.8 53.3 63.5 71.0 71 79 A T S < S- 0 0 76 -4,-2.4 2,-1.3 -5,-0.2 -1,-0.1 -0.761 91.7-112.1 -92.8 138.4 54.2 60.7 73.5 72 80 A G S S+ 0 0 79 -2,-0.4 2,-0.2 -3,-0.1 -4,-0.1 0.351 92.9 21.9 -46.5 9.8 57.5 58.9 73.0 73 81 A K S S- 0 0 102 -2,-1.3 2,-0.3 -6,-0.5 -2,-0.2 -0.588 75.3-101.5-148.5-149.4 55.5 55.7 72.1 74 82 A L > - 0 0 6 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.940 11.4-145.5-155.1 127.4 52.4 54.0 70.9 75 83 A R H > S+ 0 0 152 -2,-0.3 4,-5.6 2,-0.2 3,-0.4 0.988 105.2 40.9 -58.3 -61.1 49.6 52.1 72.7 76 84 A K H > S+ 0 0 76 1,-0.3 4,-3.2 2,-0.3 5,-0.3 0.884 114.9 53.4 -54.5 -38.5 48.9 49.5 70.0 77 85 A L H > S+ 0 0 13 2,-0.2 4,-1.1 1,-0.2 -1,-0.3 0.911 116.9 38.2 -64.4 -34.2 52.6 49.3 69.5 78 86 A E H X S+ 0 0 75 -4,-2.4 4,-1.3 -3,-0.4 -2,-0.3 0.928 114.2 54.6 -77.7 -46.0 52.7 48.7 73.1 79 87 A K H X S+ 0 0 126 -4,-5.6 4,-1.3 1,-0.2 -2,-0.2 0.856 113.1 42.5 -53.6 -41.7 49.6 46.5 73.1 80 88 A I H < S+ 0 0 21 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.771 104.8 62.7 -74.6 -34.5 51.0 44.2 70.3 81 89 A R H < S+ 0 0 172 -4,-1.1 -1,-0.2 -5,-0.3 -2,-0.2 0.850 108.5 44.0 -60.4 -38.1 54.5 43.9 71.7 82 90 A Q H < S+ 0 0 129 -4,-1.3 -2,-0.2 -3,-0.1 -1,-0.1 0.990 83.7 107.9 -69.7 -68.3 53.0 42.2 74.8 83 91 A D X - 0 0 68 -4,-1.3 4,-3.9 1,-0.1 5,-0.2 0.240 54.5-155.8 -22.0 105.1 50.5 39.8 73.3 84 92 A D H > S+ 0 0 93 1,-0.2 4,-5.4 3,-0.2 5,-0.2 0.902 91.4 55.3 -57.4 -39.9 51.7 36.3 73.6 85 93 A T H > S+ 0 0 48 2,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.958 115.1 33.7 -61.6 -51.0 49.6 35.3 70.7 86 94 A S H > S+ 0 0 1 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.925 121.2 54.0 -70.4 -34.5 50.9 37.6 68.3 87 95 A S H X S+ 0 0 43 -4,-3.9 4,-1.1 1,-0.3 -2,-0.3 0.915 106.9 51.5 -55.2 -48.4 54.2 37.2 70.1 88 96 A S H X S+ 0 0 17 -4,-5.4 4,-1.8 1,-0.2 3,-0.4 0.858 107.5 52.2 -58.5 -40.9 53.9 33.5 69.6 89 97 A I H X S+ 0 0 7 -4,-2.1 4,-1.2 -5,-0.2 -1,-0.2 0.829 102.6 58.8 -67.2 -32.5 53.4 34.0 65.9 90 98 A N H < S+ 0 0 66 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.855 110.9 41.9 -62.8 -34.2 56.4 36.1 65.6 91 99 A F H >< S+ 0 0 63 -4,-1.1 3,-1.2 -3,-0.4 4,-0.3 0.780 107.5 54.1 -79.2 -47.8 58.6 33.2 66.9 92 100 A L H >< S+ 0 0 0 -4,-1.8 3,-1.9 1,-0.3 6,-0.2 0.856 97.2 70.3 -61.7 -31.1 57.3 30.1 65.3 93 101 A T T 3< S+ 0 0 42 -4,-1.2 -1,-0.3 1,-0.3 4,-0.2 0.833 87.9 67.2 -53.5 -33.7 57.8 32.0 62.0 94 102 A R T < S+ 0 0 120 -3,-1.2 2,-0.5 -4,-0.2 -1,-0.3 0.620 73.7 96.0 -62.2 -23.4 61.5 31.5 62.7 95 103 A V S X S- 0 0 1 -3,-1.9 3,-2.7 -4,-0.3 2,-0.2 -0.634 92.3-108.1 -74.5 121.2 61.6 27.8 62.3 96 104 A S T 3 S+ 0 0 42 -2,-0.5 35,-0.4 1,-0.3 36,-0.2 -0.307 108.5 30.9 -53.9 114.7 62.6 27.2 58.7 97 105 A G T 3 S+ 0 0 35 -4,-0.2 2,-0.8 1,-0.2 -1,-0.3 -0.039 94.4 107.1 126.7 -29.9 59.5 26.0 57.0 98 106 A I < + 0 0 7 -3,-2.7 -1,-0.2 -6,-0.2 -3,-0.0 -0.728 40.2 173.7 -88.6 110.6 57.1 27.9 59.0 99 107 A G > - 0 0 31 -2,-0.8 4,-2.1 -3,-0.1 -4,-0.1 -0.329 49.5 -91.1 -97.9-172.2 55.5 30.8 57.4 100 108 A P H > S+ 0 0 38 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.781 120.8 61.3 -70.8 -33.2 52.7 32.8 59.1 101 109 A S H > S+ 0 0 86 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.947 115.3 33.5 -58.5 -49.4 49.9 30.8 57.7 102 110 A A H > S+ 0 0 21 2,-0.2 4,-4.4 1,-0.2 5,-0.2 0.890 112.2 63.8 -70.0 -41.7 51.2 27.8 59.4 103 111 A A H X S+ 0 0 0 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.908 108.1 41.6 -46.9 -53.7 52.4 29.9 62.3 104 112 A R H X S+ 0 0 55 -4,-3.2 4,-2.3 2,-0.2 3,-0.4 0.904 111.9 54.5 -61.8 -49.1 48.8 30.9 63.1 105 113 A K H X S+ 0 0 98 -4,-2.0 4,-1.5 1,-0.3 5,-0.2 0.943 107.7 52.2 -52.0 -50.4 47.5 27.4 62.5 106 114 A F H <>S+ 0 0 0 -4,-4.4 5,-3.1 1,-0.2 4,-0.3 0.834 109.5 48.8 -52.9 -38.6 50.0 26.1 65.0 107 115 A V H ><5S+ 0 0 4 -4,-1.3 3,-0.8 -3,-0.4 -1,-0.2 0.890 104.5 55.1 -68.5 -44.7 49.0 28.5 67.6 108 116 A D H 3<5S+ 0 0 131 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.775 106.2 54.4 -61.8 -24.3 45.4 28.0 67.4 109 117 A E T 3<5S- 0 0 108 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.708 127.5-109.2 -80.1 -19.1 46.2 24.5 68.0 110 118 A G T < 5S+ 0 0 38 -3,-0.8 2,-0.9 -4,-0.3 -3,-0.3 0.680 72.6 140.3 100.2 15.6 48.1 25.8 71.0 111 119 A I < + 0 0 7 -5,-3.1 -1,-0.3 -6,-0.2 -2,-0.1 -0.825 14.4 137.1 -92.2 106.2 51.6 25.2 69.7 112 120 A K + 0 0 73 -2,-0.9 -1,-0.2 -3,-0.1 2,-0.1 0.695 49.0 59.8-124.2 -31.8 53.4 28.2 70.9 113 121 A T S > S- 0 0 66 -3,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.437 83.9-110.9 -97.4 171.1 56.7 27.1 72.2 114 122 A L H > S+ 0 0 28 1,-0.2 4,-1.3 2,-0.2 -1,-0.1 0.927 121.7 54.4 -64.7 -43.2 59.7 25.3 70.7 115 123 A E H > S+ 0 0 124 2,-0.2 4,-2.7 1,-0.2 3,-0.5 0.911 101.8 57.4 -57.8 -44.2 58.8 22.4 72.9 116 124 A D H > S+ 0 0 31 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.912 104.2 53.0 -53.6 -43.2 55.2 22.3 71.5 117 125 A L H < S+ 0 0 0 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.868 110.4 49.6 -60.8 -31.9 56.8 22.0 68.2 118 126 A R H >< S+ 0 0 126 -4,-1.3 3,-1.3 -3,-0.5 -2,-0.2 0.923 108.5 47.5 -71.9 -47.2 58.6 19.0 69.7 119 127 A K H 3< S+ 0 0 154 -4,-2.7 3,-0.3 1,-0.3 -1,-0.2 0.743 120.0 42.5 -66.4 -25.3 55.8 17.2 71.3 120 128 A N T >< + 0 0 42 -4,-1.6 3,-1.1 -5,-0.4 -1,-0.3 -0.328 67.4 136.3-114.7 47.3 54.0 17.6 68.2 121 129 A E G X + 0 0 98 -3,-1.3 3,-1.3 1,-0.2 -1,-0.2 0.813 66.9 71.9 -65.4 -19.9 56.8 16.9 65.9 122 130 A D G 3 S+ 0 0 120 -3,-0.3 -1,-0.2 1,-0.3 -2,-0.1 0.777 86.9 59.1 -58.4 -38.0 54.2 14.9 64.1 123 131 A K G < S+ 0 0 85 -3,-1.1 2,-0.4 -6,-0.1 -1,-0.3 0.451 91.5 90.3 -73.0 -5.2 52.3 17.9 62.8 124 132 A L S < S- 0 0 4 -3,-1.3 2,-0.1 -4,-0.3 5,-0.0 -0.760 70.9-135.6 -99.3 139.8 55.3 19.1 60.9 125 133 A N >> - 0 0 95 -2,-0.4 4,-1.3 1,-0.1 3,-0.7 -0.537 41.6 -88.8 -86.2 162.8 56.3 18.3 57.3 126 134 A H H >> S+ 0 0 111 1,-0.2 4,-2.5 2,-0.2 3,-0.9 0.759 124.4 54.0 -33.5 -57.6 59.9 17.3 56.4 127 135 A H H 3> S+ 0 0 42 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.923 114.0 43.1 -46.0 -54.3 61.1 20.9 55.7 128 136 A Q H <> S+ 0 0 11 -3,-0.7 4,-2.4 2,-0.2 -1,-0.3 0.706 108.2 56.7 -67.0 -25.1 59.9 22.0 59.0 129 137 A R H < S+ 0 0 8 -4,-2.4 3,-1.1 -36,-0.2 -1,-0.2 0.869 109.7 56.5 -59.7 -40.4 63.1 22.4 63.9 133 141 A K H 3< S+ 0 0 128 -4,-2.2 3,-0.3 1,-0.3 -2,-0.2 0.957 115.3 33.6 -58.2 -56.8 66.1 20.1 64.1 134 142 A Y T 3X S+ 0 0 21 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 -0.154 77.2 134.4 -93.5 36.4 68.7 22.6 63.3 135 143 A F H <> S+ 0 0 27 -3,-1.1 4,-1.2 2,-0.2 -1,-0.2 0.922 78.0 39.7 -50.9 -54.8 67.0 25.6 65.1 136 144 A G H >> S+ 0 0 39 -3,-0.3 4,-1.3 1,-0.2 3,-1.2 0.996 118.5 48.8 -61.5 -63.5 70.2 26.8 66.8 137 145 A D H 34 S+ 0 0 32 1,-0.3 -2,-0.2 2,-0.2 -1,-0.2 0.819 108.9 51.7 -50.0 -34.4 72.5 26.1 63.7 138 146 A F H 3< S+ 0 0 41 -4,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.832 109.5 48.7 -78.1 -22.8 70.3 27.8 61.2 139 147 A E H << S+ 0 0 94 -3,-1.2 -1,-0.2 -4,-1.2 -2,-0.2 0.785 94.4 94.2 -82.7 -19.9 70.1 30.9 63.2 140 148 A K S < S- 0 0 110 -4,-1.3 2,-0.1 -5,-0.1 0, 0.0 -0.469 80.1-112.8 -72.4 142.3 73.9 31.0 63.7 141 149 A R - 0 0 141 -2,-0.1 40,-0.2 1,-0.1 -1,-0.1 -0.279 24.6-116.4 -73.1 153.7 76.1 33.1 61.3 142 150 A I E -A 180 0A 0 38,-4.2 38,-2.4 -2,-0.1 40,-0.1 -0.826 23.8-139.1-103.1 107.8 78.6 31.5 58.7 143 151 A P E >> -A 179 0A 40 0, 0.0 4,-3.7 0, 0.0 3,-0.9 -0.326 12.2-134.6 -62.6 133.3 82.4 32.5 59.3 144 152 A R H 3> S+ 0 0 63 34,-2.0 4,-2.9 1,-0.3 5,-0.2 0.800 108.5 66.2 -53.9 -32.3 84.2 33.2 56.1 145 153 A E H 3> S+ 0 0 117 33,-0.3 4,-0.9 2,-0.2 -1,-0.3 0.929 112.3 33.0 -52.3 -51.3 86.9 31.0 57.7 146 154 A E H <> S+ 0 0 27 -3,-0.9 4,-2.5 2,-0.2 -2,-0.3 0.837 112.5 63.0 -71.1 -42.9 84.3 28.1 57.3 147 155 A M H X S+ 0 0 2 -4,-3.7 4,-2.8 1,-0.2 -2,-0.2 0.834 103.1 52.0 -49.7 -41.1 82.9 29.7 54.2 148 156 A L H X S+ 0 0 79 -4,-2.9 4,-1.7 2,-0.2 -1,-0.2 0.862 111.0 43.4 -64.8 -46.7 86.4 29.1 52.7 149 157 A Q H X S+ 0 0 62 -4,-0.9 4,-2.1 -3,-0.2 -2,-0.2 0.792 114.3 52.9 -73.6 -27.9 86.6 25.5 53.5 150 158 A M H X S+ 0 0 2 -4,-2.5 4,-1.9 2,-0.2 3,-0.4 0.994 109.5 45.1 -64.9 -61.7 83.1 25.0 52.5 151 159 A Q H X S+ 0 0 60 -4,-2.8 4,-1.4 1,-0.3 -1,-0.2 0.818 107.5 64.2 -48.7 -37.7 83.6 26.5 49.2 152 160 A D H >X S+ 0 0 87 -4,-1.7 4,-1.3 1,-0.2 3,-0.6 0.959 106.2 40.3 -52.8 -56.7 86.7 24.5 49.0 153 161 A I H 3X S+ 0 0 43 -4,-2.1 4,-1.9 -3,-0.4 -2,-0.2 0.935 107.7 57.5 -60.1 -52.7 84.9 21.2 49.1 154 162 A V H 3X S+ 0 0 2 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.754 107.0 52.2 -53.7 -27.3 81.9 21.9 46.8 155 163 A L H X S+ 0 0 17 -4,-1.9 4,-2.9 2,-0.2 3,-1.1 0.993 112.4 49.7 -67.9 -66.8 83.4 17.4 43.9 158 166 A V H 3X S+ 0 0 6 -4,-1.4 4,-2.2 1,-0.3 7,-0.3 0.756 116.2 45.4 -30.6 -50.9 81.8 19.4 41.1 159 167 A K H 3< S+ 0 0 140 -4,-3.3 -1,-0.3 1,-0.2 -2,-0.2 0.916 114.0 47.8 -62.8 -47.8 85.0 19.2 39.4 160 168 A K H << S+ 0 0 131 -4,-2.6 -2,-0.3 -3,-1.1 -1,-0.2 0.878 110.2 51.6 -61.6 -43.3 85.5 15.6 40.1 161 169 A V H < S- 0 0 48 -4,-2.9 2,-0.3 1,-0.3 -2,-0.2 0.996 135.7 -12.4 -60.2 -60.3 82.1 14.6 39.0 162 170 A D < - 0 0 50 -4,-2.2 -1,-0.3 -5,-0.1 0, 0.0 -0.920 56.4-151.0-134.3 158.8 82.3 16.4 35.7 163 171 A S S S+ 0 0 75 -2,-0.3 -4,-0.1 -3,-0.1 -1,-0.1 0.542 91.1 72.2-106.3 -13.6 85.0 18.8 34.7 164 172 A E S S+ 0 0 125 -5,-0.1 2,-0.2 2,-0.0 -1,-0.1 0.649 79.5 111.0 -74.9 -11.2 82.8 20.8 32.2 165 173 A Y - 0 0 17 -7,-0.3 2,-0.5 24,-0.1 24,-0.2 -0.421 52.9-159.7 -68.9 129.0 81.0 22.2 35.4 166 174 A I E -B 188 0B 53 22,-1.4 22,-1.6 -2,-0.2 2,-0.3 -0.930 13.1-175.9-109.4 125.7 81.3 25.8 36.4 167 175 A A E -B 187 0B 20 -2,-0.5 2,-0.3 20,-0.2 20,-0.2 -0.860 6.4-179.6-121.3 157.9 80.5 26.7 40.1 168 176 A T E -B 186 0B 31 18,-1.1 18,-4.2 -2,-0.3 2,-1.2 -0.919 23.6-144.6-158.6 125.7 80.3 30.0 41.8 169 177 A V E -B 185 0B 4 -2,-0.3 16,-0.2 16,-0.3 -2,-0.0 -0.794 32.7-177.0 -94.2 100.5 79.5 30.8 45.3 170 178 A C + 0 0 2 14,-1.9 14,-0.4 -2,-1.2 4,-0.4 0.055 33.4 68.8 -79.9-163.5 77.8 34.1 44.8 171 179 A G S > S- 0 0 18 93,-0.6 4,-1.0 1,-0.2 3,-0.1 -0.411 102.9 -37.0 91.1-168.7 76.5 36.2 47.7 172 180 A S T 4 S+ 0 0 31 1,-0.2 5,-0.4 2,-0.2 -1,-0.2 0.842 134.4 59.6 -64.8 -35.7 78.2 38.4 50.4 173 181 A F T >4 S+ 0 0 10 -3,-0.3 3,-1.3 1,-0.3 -1,-0.2 0.906 104.0 50.0 -57.6 -43.3 80.8 35.9 50.7 174 182 A R T 34 S+ 0 0 50 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.2 0.792 109.9 53.6 -64.6 -32.2 81.6 36.5 47.1 175 183 A R T 3< S- 0 0 54 -4,-1.0 2,-0.9 90,-0.1 -1,-0.3 -0.028 127.3 -93.6 -94.5 29.7 81.6 40.2 47.9 176 184 A G < + 0 0 34 -3,-1.3 -3,-0.1 1,-0.2 147,-0.1 -0.394 66.0 162.2 95.8 -60.3 84.2 40.0 50.7 177 185 A A - 0 0 32 -2,-0.9 -1,-0.2 -5,-0.4 -2,-0.0 0.504 42.1-135.6 -3.9 117.1 81.7 39.7 53.7 178 186 A E S S+ 0 0 147 -35,-0.1 -34,-2.0 -34,-0.1 -33,-0.3 0.607 87.8 14.4 -59.6 -15.3 83.4 38.4 56.9 179 187 A S E -A 143 0A 47 -36,-0.2 2,-0.3 -35,-0.1 -1,-0.1 -0.985 66.2-162.4-156.0 158.7 80.4 36.2 57.4 180 188 A S E -A 142 0A 2 -38,-2.4 -38,-4.2 -2,-0.3 3,-0.1 -0.876 22.8-131.1-139.4 172.2 77.4 34.9 55.5 181 189 A G S S- 0 0 33 1,-0.4 65,-0.5 -2,-0.3 2,-0.3 0.717 85.2 -11.5 -98.2 -26.6 74.1 33.2 56.3 182 190 A D S S- 0 0 64 -40,-0.1 -1,-0.4 63,-0.1 2,-0.2 -0.938 74.7 -99.9-170.2 147.5 74.1 30.4 54.0 183 191 A M E - c 0 247B 0 63,-1.3 65,-1.3 -2,-0.3 2,-0.3 -0.567 30.4-166.9 -77.4 144.0 76.1 29.2 51.2 184 192 A D E - c 0 248B 26 -14,-0.4 -14,-1.9 -2,-0.2 2,-0.4 -0.835 2.2-169.6-134.0 92.5 74.8 29.8 47.6 185 193 A V E -Bc 169 249B 1 63,-1.3 65,-1.3 -2,-0.3 2,-0.4 -0.624 12.0-147.2 -83.5 133.2 76.5 28.0 44.7 186 194 A L E -Bc 168 250B 5 -18,-4.2 -18,-1.1 -2,-0.4 2,-0.4 -0.810 21.6-156.3 -95.1 137.6 75.5 29.1 41.1 187 195 A L E +Bc 167 251B 1 63,-2.0 65,-2.1 -2,-0.4 2,-0.3 -0.965 23.1 146.1-130.7 142.3 75.6 26.2 38.7 188 196 A T E -Bc 166 252B 0 -22,-1.6 -22,-1.4 -2,-0.4 5,-0.1 -0.881 16.8-169.0-149.2 177.2 76.1 25.8 35.0 189 197 A H E > -Dc 192 253B 11 3,-0.7 3,-1.1 63,-0.7 65,-0.6 -0.903 33.2-117.7-170.9 148.5 77.4 23.6 32.5 190 198 A P T 3 S+ 0 0 58 0, 0.0 64,-0.1 0, 0.0 65,-0.1 0.781 111.2 62.3 -63.3 -37.4 77.9 24.0 28.7 191 199 A S T 3 S+ 0 0 62 1,-0.2 2,-0.4 63,-0.1 7,-0.0 0.496 102.8 67.9 -70.1 -1.4 75.6 21.1 27.7 192 200 A F B < +D 189 0B 15 -3,-1.1 62,-4.1 60,-0.1 -3,-0.7 -0.927 59.7 123.4-137.4 113.3 73.0 23.3 29.4 193 201 A T S > S- 0 0 29 -2,-0.4 3,-0.9 60,-0.4 5,-0.1 -0.922 72.9 -60.0-160.5 144.3 71.9 26.6 28.1 194 202 A S T 3 S+ 0 0 70 -2,-0.3 4,-0.1 1,-0.2 -2,-0.0 0.155 125.5 27.7 15.1 -69.8 68.5 28.2 27.0 195 203 A E T 3 S+ 0 0 153 -2,-0.1 -1,-0.2 2,-0.1 -3,-0.0 0.939 88.5 102.1 -78.1 -57.4 67.3 25.8 24.2 196 204 A S S < S- 0 0 45 -3,-0.9 2,-3.8 1,-0.2 -3,-0.2 -0.054 85.9-114.7 -38.1 106.1 68.9 22.4 25.0 197 205 A T - 0 0 136 -5,-0.1 -1,-0.2 2,-0.0 -2,-0.1 -0.073 55.0 -89.9 -45.8 55.7 66.0 20.5 26.6 198 206 A K - 0 0 101 -2,-3.8 -5,-0.1 1,-0.2 -3,-0.0 0.008 23.6-143.7 66.8-177.8 67.4 20.1 30.1 199 207 A Q > - 0 0 83 25,-0.2 3,-1.1 -7,-0.0 4,-0.4 -0.275 16.2-175.6 168.4 79.2 69.5 17.5 31.7 200 208 A P T >> S+ 0 0 47 0, 0.0 3,-3.0 0, 0.0 4,-1.4 0.863 79.0 69.2 -55.3 -41.7 68.2 17.3 35.2 201 209 A K H 3> S+ 0 0 123 1,-0.3 4,-4.8 2,-0.2 5,-0.3 0.814 82.8 72.7 -45.7 -41.6 70.8 14.8 36.0 202 210 A L H <> S+ 0 0 3 -3,-1.1 4,-0.7 1,-0.2 -1,-0.3 0.813 105.8 38.6 -43.2 -41.5 73.2 17.7 35.7 203 211 A L H X> S+ 0 0 0 -3,-3.0 4,-1.5 -4,-0.4 3,-0.6 0.976 118.3 46.6 -72.9 -53.5 71.7 18.8 38.9 204 212 A H H 3X S+ 0 0 42 -4,-1.4 4,-1.9 1,-0.2 -2,-0.2 0.731 99.4 68.6 -53.3 -42.8 71.3 15.4 40.5 205 213 A Q H 3X S+ 0 0 72 -4,-4.8 4,-1.2 1,-0.2 -1,-0.2 0.883 106.9 38.3 -50.5 -50.3 74.8 14.2 39.7 206 214 A V H S+ 0 0 2 -4,-2.5 5,-3.5 1,-0.3 6,-1.7 0.733 119.5 41.8 -47.8 -30.5 78.2 16.2 47.9 211 219 A Q H ><5S+ 0 0 77 -4,-1.2 3,-0.8 -5,-0.4 -1,-0.3 0.885 107.1 61.8 -83.6 -41.8 76.0 13.8 49.7 212 220 A K H 3<5S+ 0 0 138 -4,-3.5 -2,-0.2 1,-0.3 -3,-0.2 0.939 110.6 39.4 -44.0 -63.9 78.1 10.9 48.9 213 221 A V T 3<5S- 0 0 53 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.511 121.7-106.5 -65.7 -14.4 81.0 12.3 50.6 214 222 A H T < 5S+ 0 0 139 -3,-0.8 -3,-0.2 -5,-0.3 3,-0.1 0.821 86.3 113.7 91.4 32.5 78.8 13.7 53.5 215 223 A F S > -c 189 0B 17 0, 0.0 3,-2.2 0, 0.0 4,-0.6 -0.318 30.1-126.6 -60.5 137.3 72.0 27.6 31.4 254 262 A K G >4 S+ 0 0 45 -62,-4.1 3,-0.9 -65,-0.6 4,-0.3 0.883 110.1 63.8 -59.3 -33.2 75.5 28.3 30.3 255 263 A D G 34 S+ 0 0 73 1,-0.2 -1,-0.3 -65,-0.1 50,-0.2 0.391 109.7 35.9 -73.6 8.0 74.0 31.1 28.3 256 264 A Q G <> S+ 0 0 37 -3,-2.2 4,-1.7 2,-0.1 -1,-0.2 0.378 80.9 104.8-141.3 6.7 72.8 33.0 31.4 257 265 A Y H XX S+ 0 0 3 -3,-0.9 4,-3.3 -4,-0.6 3,-0.9 0.967 78.2 49.8 -50.7 -82.6 75.3 32.4 34.2 258 266 A Y H 3> S+ 0 0 38 2,-0.3 4,-3.4 -4,-0.3 -1,-0.2 0.608 113.2 43.5 -28.6 -50.3 77.1 35.9 34.2 259 267 A C H 3> S+ 0 0 8 29,-0.3 4,-3.2 2,-0.2 -1,-0.3 0.953 121.3 44.5 -62.8 -48.2 74.0 38.1 34.4 260 268 A G H X S+ 0 0 6 -4,-3.4 3,-0.9 -5,-0.3 4,-0.7 0.952 111.5 47.0 -48.3 -58.2 76.2 39.3 38.4 263 271 A Y H >< S+ 0 0 58 -4,-3.2 3,-0.9 1,-0.2 -1,-0.2 0.810 106.0 52.2 -49.0 -57.3 73.0 39.5 39.9 264 272 A F H 3< S+ 0 0 68 -4,-2.5 -93,-0.6 1,-0.3 -1,-0.2 0.517 104.5 61.2 -66.0 -13.7 73.3 37.1 42.9 265 273 A T H << S+ 0 0 2 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.740 87.6 133.6 -85.1 -31.2 76.4 38.9 44.0 266 274 A G << - 0 0 4 -3,-0.9 2,-0.2 -4,-0.7 -1,-0.2 -0.319 66.5-139.1 69.7-148.7 74.7 42.2 44.5 267 275 A S > - 0 0 11 59,-0.3 4,-2.7 3,-0.1 5,-0.3 0.675 36.1-125.1 -73.6 168.6 74.7 44.2 46.5 268 276 A D H > S+ 0 0 132 1,-0.3 4,-1.1 -2,-0.2 -2,-0.1 0.796 115.8 44.3 -43.7 -34.9 71.0 44.8 46.3 269 277 A I H > S+ 0 0 79 57,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.856 107.2 54.1 -78.8 -44.1 72.1 48.4 45.7 270 278 A F H > S+ 0 0 0 55,-0.4 4,-3.3 56,-0.2 5,-0.3 0.917 107.4 54.4 -57.6 -39.8 74.9 47.8 43.3 271 279 A N H X S+ 0 0 9 -4,-2.7 4,-4.5 2,-0.2 -1,-0.2 0.934 108.0 47.4 -56.4 -53.5 72.5 45.9 41.1 272 280 A K H X S+ 0 0 141 -4,-1.1 4,-3.1 -5,-0.3 5,-0.3 0.981 115.6 44.7 -53.2 -64.1 70.0 48.7 41.0 273 281 A N H X S+ 0 0 86 -4,-2.1 4,-3.9 2,-0.3 -2,-0.2 0.888 117.5 42.8 -44.1 -58.3 72.6 51.3 40.2 274 282 A M H X S+ 0 0 4 -4,-3.3 4,-2.5 1,-0.2 -1,-0.3 0.933 119.4 47.6 -52.7 -49.8 74.3 49.2 37.7 275 283 A R H X S+ 0 0 70 -4,-4.5 4,-0.7 -5,-0.3 -2,-0.3 0.695 112.7 47.1 -62.3 -31.7 70.7 48.4 36.6 276 284 A A H X S+ 0 0 55 -4,-3.1 4,-0.5 -3,-0.2 3,-0.2 0.849 113.0 51.5 -78.1 -41.2 69.7 52.0 36.6 277 285 A H H >X S+ 0 0 40 -4,-3.9 4,-1.9 -5,-0.3 3,-1.3 0.889 100.4 57.9 -63.2 -45.5 72.9 52.8 34.6 278 286 A A H 3<>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 -1,-0.2 0.873 97.4 68.6 -49.7 -41.8 72.4 50.3 31.9 279 287 A L H 3<5S+ 0 0 80 -4,-0.7 3,-0.3 -3,-0.2 -1,-0.2 0.657 107.1 35.6 -43.9 -40.9 69.0 52.1 31.2 280 288 A E H <<5S+ 0 0 143 -3,-1.3 2,-2.5 -4,-0.5 -1,-0.2 0.930 105.5 65.6 -82.4 -60.8 70.7 55.2 29.9 281 289 A K T <5S- 0 0 93 -4,-1.9 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