==== 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 9ICG . 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) . 17979.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 220 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 6.7 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 . 19 5.8 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 . 121 37.0 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 1 1 2 3 1 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 . 1 0 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 . 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 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 9 A E 0 0 218 0, 0.0 39,-0.1 0, 0.0 38,-0.1 0.000 360.0 360.0 360.0 -18.0 67.3 57.9 56.6 2 10 A T + 0 0 122 37,-0.1 4,-0.3 3,-0.0 37,-0.0 0.175 360.0 82.0-168.7 -15.5 67.1 58.7 60.3 3 11 A L S S+ 0 0 59 1,-0.2 42,-0.2 36,-0.2 36,-0.0 0.726 112.5 23.3 -74.6 -19.2 65.1 61.9 60.2 4 12 A N S > S+ 0 0 8 35,-0.1 4,-2.5 40,-0.1 5,-0.2 0.101 92.2 124.2-128.2 12.0 62.0 59.8 60.0 5 13 A G H > S+ 0 0 15 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.855 70.3 42.9 -37.1 -74.1 63.4 56.7 61.5 6 14 A G H > S+ 0 0 38 -4,-0.3 4,-2.8 1,-0.2 3,-0.4 0.917 114.2 54.3 -42.9 -59.1 61.1 55.9 64.5 7 15 A I H > S+ 0 0 7 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.883 111.0 44.9 -43.1 -53.4 58.1 56.7 62.3 8 16 A T H X S+ 0 0 22 -4,-2.5 4,-1.2 1,-0.2 -1,-0.3 0.860 114.4 47.4 -65.0 -36.2 59.2 54.2 59.8 9 17 A D H X S+ 0 0 96 -4,-2.1 4,-2.4 -3,-0.4 -2,-0.2 0.829 109.8 50.6 -75.0 -33.2 60.1 51.5 62.2 10 18 A M H X S+ 0 0 6 -4,-2.8 4,-3.1 1,-0.2 -2,-0.2 0.973 111.5 51.8 -63.0 -52.0 56.9 51.7 64.2 11 19 A L H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.3 -2,-0.2 0.728 109.4 49.2 -53.4 -36.2 55.1 51.5 60.8 12 20 A T H X S+ 0 0 56 -4,-1.2 4,-3.6 2,-0.2 5,-0.3 0.978 111.1 47.0 -72.6 -51.0 57.1 48.4 59.9 13 21 A E H X S+ 0 0 96 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.914 115.5 50.0 -48.6 -47.7 56.4 46.6 63.1 14 22 A L H X S+ 0 0 0 -4,-3.1 4,-1.5 2,-0.2 -1,-0.2 0.921 112.9 44.1 -55.9 -50.4 52.8 47.7 62.5 15 23 A A H X S+ 0 0 3 -4,-2.4 4,-1.8 1,-0.2 3,-0.3 0.927 110.3 57.3 -59.4 -49.7 52.7 46.4 58.9 16 24 A N H X S+ 0 0 78 -4,-3.6 4,-1.8 1,-0.2 5,-0.3 0.792 102.7 53.4 -49.8 -43.8 54.4 43.3 60.0 17 25 A F H X>S+ 0 0 41 -4,-1.8 5,-1.6 -5,-0.3 4,-1.0 0.910 103.6 52.6 -66.9 -44.4 51.8 42.4 62.4 18 26 A E H <5S+ 0 0 6 -4,-1.5 6,-1.5 -3,-0.3 -2,-0.2 0.938 110.7 50.1 -59.4 -44.5 48.8 42.6 60.1 19 27 A K H <5S+ 0 0 86 -4,-1.8 -1,-0.2 4,-0.2 -2,-0.2 0.910 122.9 23.3 -62.5 -44.9 50.4 40.4 57.7 20 28 A N H <5S+ 0 0 20 -4,-1.8 -3,-0.2 4,-0.1 -2,-0.1 0.946 128.3 36.9 -86.8 -62.3 51.5 37.5 60.0 21 29 A V T <5S+ 0 0 32 -4,-1.0 -3,-0.2 -5,-0.3 -2,-0.1 0.967 132.5 17.4 -58.9 -53.7 49.4 37.6 63.0 22 30 A S S + 0 0 22 -6,-1.5 4,-3.7 1,-0.2 5,-0.3 -0.647 16.0 168.4-121.4 73.8 45.4 41.9 56.5 25 33 A I H > S+ 0 0 90 -2,-0.4 4,-2.7 1,-0.3 5,-0.2 0.864 78.8 55.8 -45.3 -45.8 47.4 42.0 53.4 26 34 A H H > S+ 0 0 143 2,-0.2 4,-2.8 1,-0.2 -1,-0.3 0.926 111.3 37.6 -52.8 -60.8 45.8 45.2 52.7 27 35 A K H > S+ 0 0 101 2,-0.3 4,-3.0 1,-0.3 -1,-0.2 0.847 117.2 54.0 -61.3 -42.5 46.7 47.0 55.9 28 36 A Y H X S+ 0 0 39 -4,-3.7 4,-1.2 1,-0.3 -1,-0.3 0.905 111.2 42.6 -59.8 -42.7 49.8 45.4 55.8 29 37 A N H X S+ 0 0 78 -4,-2.7 4,-1.7 -5,-0.3 -2,-0.3 0.869 110.6 61.4 -69.2 -38.1 50.3 46.7 52.4 30 38 A A H X S+ 0 0 33 -4,-2.8 4,-1.7 1,-0.2 3,-0.2 0.944 102.3 48.6 -52.0 -57.7 48.9 49.9 53.7 31 39 A Y H X S+ 0 0 13 -4,-3.0 4,-3.1 1,-0.2 -1,-0.2 0.742 108.9 53.6 -55.0 -36.6 51.7 50.4 56.3 32 40 A R H X S+ 0 0 133 -4,-1.2 4,-2.0 2,-0.2 -1,-0.2 0.880 106.1 46.6 -74.7 -40.4 54.5 49.7 53.9 33 41 A K H X S+ 0 0 73 -4,-1.7 4,-2.9 -3,-0.2 5,-0.2 0.964 117.0 48.6 -65.0 -44.0 53.8 52.2 51.2 34 42 A A H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.3 5,-0.4 0.979 115.0 42.3 -54.7 -63.1 53.3 54.7 53.9 35 43 A A H X S+ 0 0 8 -4,-3.1 4,-0.6 1,-0.2 -1,-0.3 0.766 112.5 58.6 -57.0 -21.3 56.5 53.7 55.6 36 44 A S H X S+ 0 0 65 -4,-2.0 4,-0.9 2,-0.1 -2,-0.2 0.982 111.8 36.3 -69.4 -52.8 57.9 53.7 52.1 37 45 A V H X S+ 0 0 35 -4,-2.9 4,-2.0 -3,-0.2 3,-0.3 0.858 112.8 56.3 -65.4 -44.0 57.1 57.4 51.3 38 46 A I H < S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -3,-0.1 0.730 102.3 59.6 -63.2 -24.4 57.7 58.9 54.8 39 47 A A H < S+ 0 0 42 -4,-0.6 -1,-0.2 -5,-0.4 -2,-0.2 0.909 108.5 42.5 -70.1 -40.9 61.2 57.4 54.6 40 48 A K H < S+ 0 0 174 -4,-0.9 -2,-0.2 -3,-0.3 -1,-0.2 0.857 85.8 111.9 -71.6 -36.5 62.0 59.4 51.6 41 49 A Y < - 0 0 44 -4,-2.0 2,-1.2 1,-0.2 4,-0.2 -0.253 59.7-156.0 -52.3 99.2 60.3 62.5 53.0 42 50 A P + 0 0 88 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 -0.201 63.5 77.2 -68.6 32.9 63.3 64.5 53.5 43 51 A H S S- 0 0 120 -2,-1.2 2,-0.5 0, 0.0 -2,-0.0 -0.963 91.4-102.2-149.5 132.8 62.0 66.7 56.2 44 52 A K - 0 0 116 -2,-0.4 2,-0.3 1,-0.1 -40,-0.1 -0.401 41.2-129.9 -61.1 113.0 61.6 65.9 59.8 45 53 A I - 0 0 6 -2,-0.5 -1,-0.1 -42,-0.2 -38,-0.1 -0.421 27.4-179.6 -64.7 115.9 57.8 65.2 60.3 46 54 A K + 0 0 142 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.688 62.7 6.2 -93.8 -16.1 56.3 67.2 63.2 47 55 A S > - 0 0 41 1,-0.1 4,-1.6 22,-0.0 -1,-0.2 -0.945 66.7-113.3-156.3 172.3 52.8 66.0 63.1 48 56 A G H > S+ 0 0 0 -2,-0.3 4,-5.3 2,-0.2 5,-0.3 0.905 114.6 62.4 -74.5 -46.2 50.4 63.6 61.5 49 57 A A H 4 S+ 0 0 71 1,-0.3 4,-0.4 2,-0.2 -1,-0.2 0.798 108.3 44.9 -46.5 -37.0 48.6 66.3 59.9 50 58 A E H >4 S+ 0 0 39 2,-0.2 3,-0.6 1,-0.1 -1,-0.3 0.839 115.1 46.1 -74.3 -45.5 51.9 67.0 58.1 51 59 A A H >< S+ 0 0 0 -4,-1.6 3,-4.4 1,-0.2 -2,-0.2 0.945 101.5 69.2 -61.1 -49.6 52.5 63.4 57.3 52 60 A K T 3< S+ 0 0 94 -4,-5.3 -1,-0.2 1,-0.4 -2,-0.2 0.639 83.1 71.0 -37.4 -36.5 49.0 63.1 56.2 53 61 A K T < S+ 0 0 153 -3,-0.6 -1,-0.4 -4,-0.4 -2,-0.2 0.591 84.0 100.1 -62.4 -15.6 49.8 65.2 53.3 54 62 A L S < S- 0 0 27 -3,-4.4 3,-0.4 1,-0.1 2,-0.4 -0.289 85.5-104.2 -75.9 164.5 51.7 62.4 52.1 55 63 A P S S+ 0 0 93 0, 0.0 -18,-0.2 0, 0.0 -1,-0.1 -0.685 108.5 22.0 -84.4 140.9 50.5 59.9 49.6 56 64 A G S S+ 0 0 37 -2,-0.4 2,-0.8 1,-0.2 -22,-0.2 0.016 98.7 113.7 90.1 -23.2 49.5 56.6 51.1 57 65 A V + 0 0 8 -3,-0.4 -1,-0.2 -6,-0.2 2,-0.2 -0.710 42.5 168.7 -91.9 113.1 49.0 58.4 54.4 58 66 A G > - 0 0 31 -2,-0.8 4,-2.1 -3,-0.1 5,-0.2 -0.443 52.1 -74.4-107.6-179.4 45.5 58.5 55.5 59 67 A T H > S+ 0 0 90 1,-0.2 4,-1.9 2,-0.2 -7,-0.1 0.817 123.9 50.9 -43.1 -47.7 43.6 59.3 58.5 60 68 A K H > S+ 0 0 135 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.918 109.3 45.0 -64.3 -51.0 44.6 56.2 60.3 61 69 A I H > S+ 0 0 14 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.877 110.9 55.9 -65.2 -34.8 48.3 56.2 60.0 62 70 A A H X S+ 0 0 11 -4,-2.1 4,-3.3 1,-0.2 -1,-0.2 0.956 102.7 56.2 -58.0 -50.8 48.4 59.9 60.8 63 71 A E H X S+ 0 0 122 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.871 108.3 46.1 -48.3 -45.1 46.7 59.2 64.0 64 72 A K H X S+ 0 0 33 -4,-1.4 4,-2.9 1,-0.2 -1,-0.2 0.934 108.7 55.6 -65.0 -49.2 49.3 56.7 65.1 65 73 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.3 0.912 105.3 55.9 -52.8 -44.1 52.0 59.1 64.0 66 74 A D H X S+ 0 0 75 -4,-3.3 4,-4.1 1,-0.2 3,-0.3 0.964 111.4 39.0 -53.1 -58.3 50.5 61.6 66.3 67 75 A E H X S+ 0 0 71 -4,-1.8 4,-2.9 1,-0.3 6,-0.4 0.864 113.6 57.4 -58.9 -39.4 50.5 59.6 69.5 68 76 A F H < S+ 0 0 48 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.913 114.9 36.6 -61.4 -40.4 53.9 58.2 68.5 69 77 A L H < S+ 0 0 61 -4,-2.6 -2,-0.2 -3,-0.3 -1,-0.2 0.935 117.7 51.1 -74.8 -49.8 55.3 61.7 68.3 70 78 A A H < S+ 0 0 86 -4,-4.1 2,-0.4 -5,-0.3 -2,-0.2 0.945 123.7 23.2 -52.7 -57.1 53.4 63.0 71.2 71 79 A T S < S- 0 0 66 -4,-2.9 2,-1.3 2,-0.3 -1,-0.2 -0.947 89.4-115.1-112.3 132.2 54.4 60.1 73.6 72 80 A G S S+ 0 0 75 -2,-0.4 2,-0.2 -3,-0.1 -4,-0.1 0.382 94.3 47.0 -49.0 12.0 57.5 58.2 72.9 73 81 A K S S- 0 0 103 -2,-1.3 -2,-0.3 -6,-0.4 2,-0.3 -0.678 70.8-128.5-138.3-167.1 55.4 55.0 72.3 74 82 A L > - 0 0 3 -2,-0.2 4,-1.8 1,-0.1 5,-0.1 -0.955 13.2-148.3-148.7 124.3 52.3 53.6 70.6 75 83 A R H > S+ 0 0 158 -2,-0.3 4,-3.1 2,-0.2 3,-0.4 0.974 98.2 49.7 -62.1 -56.0 49.6 51.5 72.5 76 84 A K H > S+ 0 0 88 1,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.816 115.6 49.3 -51.3 -28.6 48.5 49.1 69.8 77 85 A L H > S+ 0 0 18 2,-0.2 4,-2.0 3,-0.1 -1,-0.3 0.876 110.0 47.6 -79.2 -39.6 52.2 48.5 69.4 78 86 A E H X S+ 0 0 73 -4,-1.8 4,-1.4 -3,-0.4 -2,-0.2 0.900 113.7 49.0 -67.2 -42.8 52.9 48.0 73.2 79 87 A K H >X S+ 0 0 124 -4,-3.1 4,-2.3 2,-0.2 3,-1.0 0.976 112.8 45.3 -58.8 -63.6 49.9 45.6 73.4 80 88 A I H 3< S+ 0 0 24 -4,-1.8 7,-0.3 1,-0.3 -2,-0.2 0.896 110.1 57.3 -42.3 -55.8 51.0 43.5 70.3 81 89 A R H 3< S+ 0 0 169 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.796 115.3 36.2 -46.1 -42.5 54.6 43.4 71.6 82 90 A Q H << S+ 0 0 130 -4,-1.4 -2,-0.2 -3,-1.0 -1,-0.2 0.991 89.7 107.1 -76.7 -65.9 53.4 41.9 74.8 83 91 A D X - 0 0 78 -4,-2.3 4,-2.3 1,-0.1 3,-0.2 0.198 62.5-145.4 -21.8 104.9 50.6 39.6 73.6 84 92 A D H > S+ 0 0 101 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.828 92.3 61.1 -48.5 -41.4 51.7 36.1 73.7 85 93 A T H > S+ 0 0 47 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.960 109.3 38.2 -52.4 -60.9 49.8 35.1 70.6 86 94 A S H > S+ 0 0 3 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.916 115.4 55.6 -57.0 -42.8 51.5 37.4 68.3 87 95 A S H X S+ 0 0 47 -4,-2.3 4,-1.5 -7,-0.3 -1,-0.2 0.911 107.0 50.8 -54.5 -46.3 54.8 36.7 70.1 88 96 A S H X S+ 0 0 15 -4,-3.3 4,-2.2 1,-0.2 -1,-0.2 0.871 108.8 50.9 -59.4 -45.3 54.4 33.0 69.5 89 97 A I H X S+ 0 0 5 -4,-2.3 4,-1.7 -5,-0.2 -1,-0.2 0.971 108.4 50.2 -59.3 -56.3 53.7 33.4 65.9 90 98 A N H < S+ 0 0 66 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.829 112.7 50.5 -48.0 -35.2 56.8 35.5 65.2 91 99 A F H >< S+ 0 0 59 -4,-1.5 3,-2.0 -5,-0.3 -1,-0.2 0.933 104.8 51.0 -70.3 -53.7 58.8 33.0 67.0 92 100 A L H >< S+ 0 0 0 -4,-2.2 3,-1.7 1,-0.3 -2,-0.2 0.804 95.7 70.9 -55.7 -34.4 57.7 29.8 65.3 93 101 A T T 3< S+ 0 0 47 -4,-1.7 -1,-0.3 1,-0.3 5,-0.2 0.648 81.8 80.2 -57.8 -16.8 58.3 31.3 61.9 94 102 A R T < S+ 0 0 119 -3,-2.0 2,-0.5 -4,-0.2 -1,-0.3 0.639 70.9 88.3 -65.5 -20.7 62.1 31.0 62.9 95 103 A V S X S- 0 0 1 -3,-1.7 3,-3.5 -4,-0.1 37,-0.1 -0.748 94.8-108.3 -84.0 124.1 62.3 27.4 62.0 96 104 A S T 3 S+ 0 0 39 -2,-0.5 35,-0.3 1,-0.3 36,-0.1 -0.460 111.2 31.7 -57.3 125.2 63.2 26.8 58.4 97 105 A G T 3 S+ 0 0 28 1,-0.2 2,-0.8 -4,-0.2 -1,-0.3 -0.001 92.7 109.5 109.0 -17.1 60.1 25.6 57.0 98 106 A I < + 0 0 9 -3,-3.5 -1,-0.2 -5,-0.2 -3,-0.0 -0.830 41.2 173.7-101.0 116.8 57.8 27.5 59.2 99 107 A G > - 0 0 28 -2,-0.8 4,-2.0 -3,-0.1 5,-0.1 -0.370 48.1 -91.5-100.7-179.5 55.9 30.2 57.5 100 108 A P H > S+ 0 0 46 0, 0.0 4,-3.5 0, 0.0 5,-0.2 0.858 120.0 57.2 -66.0 -40.7 53.2 32.4 58.9 101 109 A S H > S+ 0 0 77 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.952 113.7 36.9 -56.5 -57.4 50.4 30.2 57.8 102 110 A A H > S+ 0 0 15 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.869 114.2 58.9 -65.6 -33.7 51.6 27.2 59.5 103 111 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.959 106.4 48.0 -57.3 -49.2 52.8 29.3 62.4 104 112 A R H X S+ 0 0 64 -4,-3.5 4,-1.6 1,-0.2 -1,-0.2 0.906 111.6 50.3 -55.1 -48.0 49.3 30.6 62.8 105 113 A K H < S+ 0 0 101 -4,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.937 107.3 51.7 -58.9 -52.5 47.9 27.1 62.7 106 114 A F H >X>S+ 0 0 0 -4,-3.0 5,-2.8 1,-0.3 3,-1.8 0.894 108.2 54.0 -51.1 -44.3 50.3 25.5 65.3 107 115 A V H ><5S+ 0 0 4 -4,-2.0 3,-1.4 1,-0.3 -1,-0.3 0.912 102.4 54.7 -58.9 -45.0 49.5 28.2 67.7 108 116 A D T 3<5S+ 0 0 134 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.284 108.9 51.8 -75.7 15.3 45.8 27.6 67.4 109 117 A E T <45S- 0 0 101 -3,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.379 127.6 -99.7-120.0 -15.3 46.7 24.1 68.3 110 118 A G T <<5S+ 0 0 42 -3,-1.4 2,-0.8 -4,-0.7 3,-0.3 0.735 78.9 136.0 98.2 30.9 48.6 25.1 71.2 111 119 A I < + 0 0 6 -5,-2.8 -4,-0.1 1,-0.2 -3,-0.1 -0.586 10.9 140.6-110.1 76.1 52.1 24.9 69.7 112 120 A K + 0 0 77 -2,-0.8 2,-0.3 -5,-0.1 -1,-0.2 0.738 57.3 58.0 -85.3 -20.7 53.7 28.0 71.0 113 121 A T S > S- 0 0 55 -3,-0.3 4,-3.5 1,-0.1 5,-0.1 -0.816 75.1-124.9-125.5 160.4 57.1 26.4 71.7 114 122 A L H > S+ 0 0 29 -2,-0.3 4,-1.9 2,-0.3 -1,-0.1 0.806 116.6 54.4 -55.3 -34.2 60.0 24.6 70.4 115 123 A E H >> S+ 0 0 122 2,-0.2 4,-2.4 1,-0.2 3,-0.9 0.994 109.4 45.9 -64.9 -54.5 59.4 22.1 73.1 116 124 A D H 3> S+ 0 0 39 1,-0.3 4,-0.7 2,-0.2 -2,-0.3 0.874 108.2 60.3 -49.8 -41.3 55.9 21.7 71.9 117 125 A L H >< S+ 0 0 0 -4,-3.5 3,-0.7 1,-0.2 -1,-0.3 0.905 106.4 45.0 -55.6 -41.8 57.4 21.5 68.5 118 126 A R H X< S+ 0 0 121 -4,-1.9 3,-1.4 -3,-0.9 -2,-0.2 0.965 106.0 57.3 -66.2 -52.3 59.4 18.5 69.5 119 127 A K H 3< S+ 0 0 160 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.549 115.2 43.2 -54.3 -12.5 56.5 16.7 71.2 120 128 A N T X< + 0 0 35 -4,-0.7 3,-0.8 -3,-0.7 -1,-0.3 -0.311 60.4 135.5-133.4 50.0 54.8 17.0 67.9 121 129 A E G X + 0 0 103 -3,-1.4 3,-1.5 1,-0.2 -2,-0.1 0.741 69.7 72.0 -68.5 -18.6 57.2 16.2 65.3 122 130 A D G 3 S+ 0 0 126 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.915 93.3 54.0 -61.2 -39.9 54.4 14.1 63.8 123 131 A K G < S+ 0 0 83 -3,-0.8 2,-0.3 -6,-0.1 -1,-0.3 0.435 99.7 82.6 -72.7 -2.1 52.6 17.4 62.7 124 132 A L S < S- 0 0 4 -3,-1.5 2,-0.1 -4,-0.2 5,-0.0 -0.773 71.5-136.7-105.6 145.2 55.8 18.6 60.9 125 133 A N > - 0 0 84 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.444 37.0 -89.0 -94.3-179.0 56.9 17.8 57.6 126 134 A H H > S+ 0 0 105 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.832 122.9 49.0 -51.4 -45.0 60.3 17.0 56.6 127 135 A H H > S+ 0 0 49 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.988 117.7 42.5 -58.3 -56.6 61.6 20.4 55.8 128 136 A Q H > S+ 0 0 12 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.685 111.7 57.8 -58.9 -28.1 60.3 21.6 59.1 129 137 A R H X S+ 0 0 105 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.971 110.4 40.2 -70.0 -53.9 61.6 18.5 60.7 130 138 A I H < S+ 0 0 8 -4,-2.7 4,-0.5 1,-0.2 -2,-0.2 0.888 111.9 60.5 -57.8 -39.9 65.1 19.1 59.6 131 139 A G H >< S+ 0 0 0 -4,-2.6 3,-0.9 -35,-0.3 -35,-0.3 0.900 108.7 41.6 -53.2 -49.6 64.5 22.8 60.4 132 140 A L H >< S+ 0 0 15 -4,-1.9 3,-1.3 1,-0.3 4,-0.3 0.902 106.3 63.8 -68.1 -42.6 63.8 22.0 64.0 133 141 A K T 3< S+ 0 0 133 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.673 118.8 25.4 -60.1 -10.4 66.6 19.6 64.1 134 142 A Y T <> S+ 0 0 20 -3,-0.9 4,-3.0 -4,-0.5 -1,-0.3 0.310 75.5 131.3-141.7 22.3 69.0 22.4 63.4 135 143 A F H <> S+ 0 0 25 -3,-1.3 4,-1.1 2,-0.2 -2,-0.1 0.843 78.5 48.2 -37.1 -57.2 67.3 25.4 64.7 136 144 A G H >> S+ 0 0 34 -4,-0.3 3,-2.0 1,-0.2 4,-0.9 0.975 115.5 40.9 -53.7 -72.8 70.4 26.5 66.6 137 145 A D H 34 S+ 0 0 33 1,-0.3 -1,-0.2 2,-0.2 3,-0.2 0.767 107.0 67.9 -48.9 -25.8 73.0 26.0 63.7 138 146 A F H 3< S+ 0 0 41 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.873 102.1 43.4 -62.7 -34.7 70.4 27.5 61.5 139 147 A E H << S+ 0 0 101 -3,-2.0 -1,-0.2 -4,-1.1 -2,-0.2 0.525 92.9 107.5 -83.2 -17.1 70.8 30.9 63.1 140 148 A K < - 0 0 112 -4,-0.9 2,-0.1 -3,-0.2 -3,-0.0 -0.405 69.0-124.4 -70.9 139.8 74.5 30.8 63.3 141 149 A R - 0 0 137 -2,-0.1 40,-0.2 1,-0.1 -1,-0.1 -0.373 22.5-115.9 -77.4 159.4 76.6 32.9 61.0 142 150 A I - 0 0 0 38,-3.4 2,-0.4 -2,-0.1 38,-0.3 -0.847 20.3-140.7-104.7 104.5 79.2 31.4 58.7 143 151 A P >> - 0 0 40 0, 0.0 3,-3.6 0, 0.0 4,-1.5 -0.484 15.4-133.2 -65.5 125.0 82.7 32.5 59.5 144 152 A R H 3> S+ 0 0 58 34,-2.7 4,-2.4 -2,-0.4 5,-0.2 0.762 107.3 71.5 -43.7 -32.2 84.4 33.0 56.2 145 153 A E H 3> S+ 0 0 121 33,-0.3 4,-0.6 1,-0.2 -1,-0.3 0.875 108.0 36.2 -52.0 -40.1 87.2 31.0 57.7 146 154 A E H <> S+ 0 0 26 -3,-3.6 4,-2.8 2,-0.2 -2,-0.3 0.814 108.1 64.8 -79.6 -41.9 84.7 28.2 57.3 147 155 A M H X S+ 0 0 1 -4,-1.5 4,-2.6 1,-0.2 -2,-0.2 0.846 101.5 52.0 -51.5 -40.9 83.3 29.5 54.0 148 156 A L H X S+ 0 0 73 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.866 110.2 46.2 -65.7 -42.5 86.8 28.9 52.4 149 157 A Q H X S+ 0 0 59 -4,-0.6 4,-2.6 -3,-0.2 -2,-0.2 0.944 114.2 49.0 -67.5 -43.7 87.1 25.3 53.5 150 158 A M H X S+ 0 0 1 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.948 111.7 48.4 -54.8 -53.4 83.6 24.6 52.4 151 159 A Q H X S+ 0 0 57 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.880 108.2 56.0 -54.6 -43.4 84.2 26.2 49.1 152 160 A D H X S+ 0 0 83 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.972 107.9 47.3 -55.6 -54.2 87.3 24.2 48.7 153 161 A I H X S+ 0 0 37 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.906 109.4 52.4 -57.5 -46.6 85.5 21.0 49.2 154 162 A V H X S+ 0 0 3 -4,-2.6 4,-2.0 1,-0.2 5,-0.2 0.950 107.7 51.6 -56.6 -49.9 82.7 21.7 46.8 155 163 A L H X S+ 0 0 61 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.850 105.2 55.6 -56.0 -39.4 84.9 22.6 44.0 156 164 A N H X S+ 0 0 75 -4,-1.8 4,-2.9 -5,-0.2 -1,-0.2 0.972 109.6 42.6 -63.6 -53.1 87.0 19.6 44.2 157 165 A E H X S+ 0 0 27 -4,-1.6 4,-3.2 2,-0.2 5,-0.2 0.905 111.7 54.3 -59.7 -42.3 84.3 17.1 43.9 158 166 A V H X S+ 0 0 5 -4,-2.0 4,-2.7 2,-0.2 7,-0.3 0.931 110.3 50.2 -50.7 -50.0 82.5 19.0 41.1 159 167 A K H < S+ 0 0 137 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.960 109.6 48.1 -54.4 -59.3 85.7 18.9 39.4 160 168 A K H < S+ 0 0 124 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.863 110.0 54.3 -53.0 -39.9 86.1 15.2 39.9 161 169 A V H < S- 0 0 41 -4,-3.2 2,-0.3 1,-0.3 -1,-0.2 0.959 135.1 -16.6 -61.1 -45.5 82.7 14.6 38.7 162 170 A D >< - 0 0 51 -4,-2.7 3,-0.5 -3,-0.2 -1,-0.3 -0.898 52.2-151.3-162.9 129.6 83.1 16.4 35.5 163 171 A S T 3 S+ 0 0 79 -2,-0.3 -4,-0.1 1,-0.2 -3,-0.1 0.538 94.3 69.9 -78.0 -14.7 85.8 18.8 34.7 164 172 A E T 3 S+ 0 0 110 -5,-0.1 -1,-0.2 -3,-0.1 -5,-0.1 0.713 78.2 107.6 -75.3 -24.3 83.6 20.7 32.3 165 173 A Y < - 0 0 17 -3,-0.5 2,-0.4 -7,-0.3 24,-0.2 -0.024 56.3-151.1 -52.9 160.7 81.5 22.0 35.2 166 174 A I E +A 188 0A 56 22,-1.2 22,-1.9 2,-0.0 2,-0.3 -0.921 18.0 177.5-144.6 109.0 81.5 25.6 36.4 167 175 A A E +A 187 0A 19 -2,-0.4 2,-0.3 20,-0.2 20,-0.2 -0.804 8.3 179.9-114.2 152.5 80.9 26.5 39.9 168 176 A T E -A 186 0A 33 18,-1.2 18,-4.0 -2,-0.3 2,-0.8 -0.934 23.6-142.8-153.5 125.5 80.8 29.7 41.8 169 177 A V E -A 185 0A 7 -2,-0.3 16,-0.2 16,-0.3 2,-0.0 -0.856 36.6-179.6 -91.4 117.7 80.1 30.4 45.3 170 178 A C > + 0 0 2 14,-2.6 4,-0.5 -2,-0.8 3,-0.4 0.087 29.8 68.5 -96.6-152.7 78.3 33.7 45.2 171 179 A G H > S- 0 0 16 93,-0.3 4,-0.9 1,-0.2 6,-0.1 -0.366 106.4 -30.2 79.9-154.6 76.8 36.0 47.8 172 180 A S H 4 S+ 0 0 30 2,-0.2 5,-0.3 1,-0.2 -1,-0.2 0.759 133.4 63.9 -71.4 -29.1 78.5 38.0 50.4 173 181 A F H >4 S+ 0 0 12 -3,-0.4 3,-0.9 1,-0.2 -1,-0.2 0.940 102.0 49.1 -59.7 -43.9 81.3 35.6 50.6 174 182 A R H 3< S+ 0 0 52 -4,-0.5 2,-0.4 1,-0.3 -1,-0.2 0.815 108.2 57.1 -62.7 -35.5 82.0 36.4 47.0 175 183 A R T 3< S- 0 0 69 -4,-0.9 2,-1.8 90,-0.1 -1,-0.3 -0.296 124.5 -95.7 -91.2 42.8 81.9 40.2 48.0 176 184 A G < + 0 0 35 -3,-0.9 -3,-0.1 -2,-0.4 147,-0.1 -0.292 67.5 164.6 78.6 -56.5 84.7 40.0 50.8 177 185 A A - 0 0 28 -2,-1.8 -1,-0.2 -5,-0.3 -33,-0.1 0.584 41.6-135.4 -1.1 127.4 82.2 39.5 53.8 178 186 A E S S+ 0 0 147 -35,-0.1 -34,-2.7 -34,-0.1 -33,-0.3 0.798 86.5 4.0 -64.8 -31.6 83.4 38.3 57.1 179 187 A S - 0 0 41 -36,-0.2 2,-0.3 -35,-0.1 -38,-0.0 -0.772 65.2-162.3-140.3-178.8 80.6 35.9 57.5 180 188 A S - 0 0 2 -2,-0.3 -38,-3.4 -38,-0.3 3,-0.1 -0.883 22.6-129.0-160.9 164.5 77.6 34.8 55.5 181 189 A G S S- 0 0 30 1,-0.3 65,-0.3 -2,-0.3 2,-0.3 0.902 84.0 -4.4 -88.8 -55.1 74.4 33.0 56.3 182 190 A D S S- 0 0 68 63,-0.1 2,-0.4 -40,-0.1 -1,-0.3 -0.905 74.8-104.4-135.5 162.3 74.4 30.2 53.9 183 191 A M E - b 0 247A 1 63,-2.0 65,-2.1 -2,-0.3 2,-0.6 -0.776 28.4-163.8 -92.4 134.2 76.5 29.1 51.0 184 192 A D E - b 0 248A 29 -2,-0.4 -14,-2.6 -14,-0.4 2,-0.7 -0.942 4.7-165.6-117.0 113.2 75.1 29.7 47.4 185 193 A V E -Ab 169 249A 3 63,-2.6 65,-1.9 -2,-0.6 2,-0.5 -0.864 9.6-146.1-104.1 124.7 76.8 27.8 44.8 186 194 A L E -Ab 168 250A 2 -18,-4.0 -18,-1.2 -2,-0.7 2,-0.4 -0.723 23.3-166.8 -85.5 122.5 76.2 28.9 41.1 187 195 A L E +Ab 167 251A 2 63,-1.8 65,-5.4 -2,-0.5 2,-0.3 -0.926 20.1 146.9-127.1 134.1 76.2 26.0 38.7 188 196 A T E -Ab 166 252A 0 -22,-1.9 -22,-1.2 -2,-0.4 5,-0.1 -0.995 21.4-157.3-154.0 148.7 76.3 25.5 35.0 189 197 A H E > - b 0 253A 15 63,-0.6 65,-1.0 -2,-0.3 3,-0.8 -0.809 27.6-122.2-122.2 163.8 77.7 23.0 32.6 190 198 A P T 3 S+ 0 0 53 0, 0.0 65,-0.1 0, 0.0 -1,-0.1 0.825 110.4 59.8 -73.8 -35.6 78.5 23.6 29.0 191 199 A S T 3 S+ 0 0 59 1,-0.1 2,-0.5 63,-0.1 11,-0.0 0.389 99.4 74.3 -72.5 3.5 76.2 20.9 27.7 192 200 A F < + 0 0 13 -3,-0.8 62,-4.4 60,-0.1 2,-0.3 -0.979 61.2 135.3-126.7 120.3 73.3 22.9 29.3 193 201 A T - 0 0 33 -2,-0.5 5,-0.1 3,-0.4 61,-0.1 -0.972 65.7 -68.0-156.9 165.9 72.1 26.0 27.8 194 202 A S S S+ 0 0 58 -2,-0.3 4,-0.1 1,-0.2 -2,-0.0 0.591 125.9 27.3 -23.5 -46.5 69.0 28.1 26.9 195 203 A E S S+ 0 0 160 2,-0.1 -1,-0.2 3,-0.0 3,-0.2 0.949 91.3 94.4 -86.8 -69.2 67.9 25.8 24.1 196 204 A S S S- 0 0 45 1,-0.2 2,-0.6 3,-0.0 -3,-0.4 0.006 88.8-111.3 -32.2 102.7 69.1 22.2 24.9 197 205 A T - 0 0 136 -5,-0.1 -1,-0.2 2,-0.0 -2,-0.1 -0.237 57.6 -77.2 -52.6 99.2 66.2 20.6 26.7 198 206 A K - 0 0 105 -2,-0.6 -5,-0.1 -3,-0.2 27,-0.1 0.477 29.5-144.4 34.0-175.5 67.4 20.2 30.3 199 207 A Q > - 0 0 85 25,-0.2 3,-0.8 -7,-0.1 4,-0.5 -0.320 15.0-179.8 174.8 80.8 69.7 17.7 31.9 200 208 A P T >> S+ 0 0 44 0, 0.0 4,-2.2 0, 0.0 3,-1.1 0.807 83.0 60.3 -56.6 -39.9 68.6 16.9 35.4 201 209 A K H 3> S+ 0 0 130 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.787 87.6 73.5 -61.9 -32.5 71.4 14.5 35.9 202 210 A L H <> S+ 0 0 6 -3,-0.8 4,-0.5 1,-0.2 -1,-0.3 0.862 111.3 29.1 -49.7 -41.4 73.7 17.4 35.3 203 211 A L H <> S+ 0 0 0 -3,-1.1 4,-1.9 -4,-0.5 3,-0.3 0.865 117.2 57.4 -81.5 -46.7 72.6 18.6 38.9 204 212 A H H X S+ 0 0 40 -4,-2.2 4,-1.5 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