==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ADENYLATE KINASE 28-JUL-95 3AKY . COMPND 2 MOLECULE: ADENYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR U.ABELE,G.E.SCHULZ . 218 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11052.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 75.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 15 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 39.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 1 0 0 3 0 2 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 3 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 PARALLEL BRIDGES PER LADDER . 3 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 3 A E 0 0 153 0, 0.0 2,-0.3 0, 0.0 216,-0.0 0.000 360.0 360.0 360.0 62.9 14.7 13.4 -3.7 2 4 A S + 0 0 61 2,-0.0 2,-0.3 26,-0.0 81,-0.2 -0.981 360.0 173.9-144.0 138.3 15.1 17.2 -3.8 3 5 A I - 0 0 3 79,-0.4 81,-1.2 -2,-0.3 2,-0.4 -0.990 23.9-166.2-146.4 143.6 13.1 19.9 -2.2 4 6 A R E +a 84 0A 59 -2,-0.3 107,-2.9 79,-0.3 108,-1.3 -0.966 42.1 147.1-125.1 114.0 13.0 23.7 -1.8 5 7 A M E -ab 85 112A 0 79,-2.4 81,-2.6 -2,-0.4 2,-0.4 -0.961 41.9-130.9-146.0 160.3 10.5 24.4 0.9 6 8 A V E -ab 86 113A 0 106,-2.2 108,-1.9 -2,-0.3 2,-0.5 -0.928 14.0-147.7-114.9 141.3 9.5 26.6 3.8 7 9 A L E -ab 87 114A 2 79,-2.9 81,-1.2 -2,-0.4 2,-0.4 -0.956 17.9-178.0-104.7 124.0 8.4 25.5 7.3 8 10 A I E + b 0 115A 3 106,-2.3 108,-2.6 -2,-0.5 83,-0.1 -0.945 21.2 126.6-119.7 131.7 5.8 27.8 9.1 9 11 A G - 0 0 5 -2,-0.4 3,-0.1 106,-0.2 108,-0.1 -0.877 54.3 -92.4-175.5 152.3 4.6 27.2 12.6 10 12 A P > - 0 0 5 0, 0.0 3,-2.2 0, 0.0 4,-0.3 -0.146 64.3 -70.4 -62.5 160.0 4.1 28.7 16.0 11 13 A P T 3 S+ 0 0 11 0, 0.0 116,-0.2 0, 0.0 115,-0.1 -0.386 125.6 17.2 -46.3 124.6 6.8 28.4 18.8 12 14 A G T 3 S+ 0 0 18 -3,-0.1 113,-0.0 114,-0.1 0, 0.0 0.263 85.4 121.0 94.8 -11.2 6.6 24.8 19.9 13 15 A A S < S- 0 0 3 -3,-2.2 104,-0.0 1,-0.1 106,-0.0 0.768 87.7 -98.5 -61.4 -33.5 4.7 23.3 16.9 14 16 A G S > S+ 0 0 16 -4,-0.3 4,-1.8 -5,-0.1 5,-0.2 0.632 75.5 137.5 124.6 24.4 7.5 20.9 16.0 15 17 A K H > S+ 0 0 27 -5,-0.3 4,-2.3 1,-0.2 -7,-0.0 0.915 80.5 44.3 -62.2 -49.6 9.6 22.4 13.2 16 18 A G H 4 S+ 0 0 38 1,-0.2 -1,-0.2 2,-0.2 123,-0.1 0.796 111.4 55.5 -67.6 -28.7 13.0 21.5 14.7 17 19 A T H 4 S+ 0 0 53 1,-0.2 4,-0.2 2,-0.1 -1,-0.2 0.885 116.0 35.6 -69.1 -36.4 11.7 18.0 15.5 18 20 A Q H >X S+ 0 0 6 -4,-1.8 4,-1.8 1,-0.2 3,-1.7 0.779 97.1 78.7 -89.3 -36.0 10.6 17.3 11.9 19 21 A A H 3X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.3 5,-0.2 0.866 90.0 56.6 -40.5 -48.2 13.4 19.0 9.9 20 22 A P H 3> S+ 0 0 71 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.788 105.6 53.2 -55.9 -32.7 15.9 16.2 10.5 21 23 A N H <> S+ 0 0 58 -3,-1.7 4,-2.4 -4,-0.2 -2,-0.2 0.943 111.4 44.6 -66.7 -47.6 13.3 13.9 9.0 22 24 A L H X S+ 0 0 0 -4,-1.8 4,-3.0 1,-0.2 5,-0.4 0.896 111.1 54.7 -64.4 -37.7 13.1 16.1 5.9 23 25 A Q H X S+ 0 0 80 -4,-3.1 4,-1.9 2,-0.2 -1,-0.2 0.888 110.8 44.1 -61.0 -47.1 16.9 16.4 5.8 24 26 A E H < S+ 0 0 147 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.944 117.1 46.7 -67.0 -41.5 17.5 12.7 5.7 25 27 A R H < S+ 0 0 63 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.941 130.3 18.2 -66.2 -47.9 14.7 12.2 3.1 26 28 A F H < S- 0 0 1 -4,-3.0 -23,-0.3 -5,-0.2 -1,-0.2 0.496 89.7-132.1-107.8 -7.1 15.6 14.9 0.7 27 29 A H < + 0 0 119 -4,-1.9 2,-0.2 -5,-0.4 -4,-0.2 0.891 53.0 152.5 51.8 49.1 19.2 15.8 1.5 28 30 A A - 0 0 2 -6,-0.3 2,-0.4 -5,-0.1 56,-0.3 -0.639 53.4 -97.3-104.5 153.9 18.5 19.5 1.6 29 31 A A E -c 84 0A 9 54,-2.3 56,-3.4 50,-0.4 2,-0.8 -0.635 32.6-139.6 -64.4 129.5 20.2 22.2 3.6 30 32 A H E -c 85 0A 52 -2,-0.4 2,-0.8 54,-0.2 56,-0.2 -0.844 20.1-172.6 -92.9 109.6 18.4 23.0 6.8 31 33 A L E +c 86 0A 4 54,-2.8 56,-2.8 -2,-0.8 2,-0.7 -0.888 7.6 174.6-109.3 95.8 18.5 26.8 7.2 32 34 A A E > -c 87 0A 6 -2,-0.8 4,-1.6 54,-0.2 3,-0.4 -0.926 19.2-160.5-106.0 109.4 17.1 27.6 10.6 33 35 A T H > S+ 0 0 4 54,-1.1 4,-2.3 -2,-0.7 5,-0.2 0.777 91.4 57.5 -65.4 -24.2 17.4 31.3 11.3 34 36 A G H > S+ 0 0 15 53,-0.5 4,-2.1 1,-0.2 -1,-0.3 0.907 107.6 47.5 -70.2 -40.0 17.0 30.7 15.0 35 37 A D H > S+ 0 0 61 -3,-0.4 4,-1.3 2,-0.2 -2,-0.2 0.806 110.6 52.4 -67.6 -34.8 19.9 28.4 15.0 36 38 A M H X S+ 0 0 34 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.937 110.4 47.7 -68.0 -46.1 22.0 30.9 13.0 37 39 A L H X S+ 0 0 11 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.889 110.2 51.5 -57.7 -46.2 21.2 33.6 15.5 38 40 A R H X S+ 0 0 62 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.803 107.2 55.0 -64.4 -26.5 22.1 31.4 18.4 39 41 A S H X S+ 0 0 52 -4,-1.3 4,-1.1 2,-0.2 -2,-0.2 0.918 106.6 49.9 -70.0 -47.5 25.4 30.6 16.6 40 42 A Q H ><>S+ 0 0 50 -4,-2.2 5,-1.4 1,-0.2 3,-0.8 0.933 108.8 54.0 -49.6 -50.4 26.1 34.3 16.5 41 43 A I H ><5S+ 0 0 39 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.924 107.0 50.0 -53.4 -44.1 25.3 34.5 20.2 42 44 A A H 3<5S+ 0 0 93 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.657 105.0 56.0 -73.5 -22.9 27.9 31.7 21.0 43 45 A K T <<5S- 0 0 139 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.326 110.4-126.4 -80.8 -5.5 30.7 33.4 19.1 44 46 A G T < 5 + 0 0 46 -3,-1.6 -3,-0.2 -4,-0.2 -2,-0.1 0.683 52.8 161.5 64.1 22.6 30.0 36.4 21.3 45 47 A T >< - 0 0 44 -5,-1.4 4,-2.4 1,-0.1 5,-0.2 -0.184 51.6-112.9 -70.0 168.0 29.6 38.6 18.2 46 48 A Q H > S+ 0 0 151 2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.821 118.9 50.0 -70.8 -40.1 27.9 42.0 18.2 47 49 A L H > S+ 0 0 47 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.952 112.0 52.4 -64.2 -35.6 25.0 40.9 16.1 48 50 A G H > S+ 0 0 0 -8,-0.3 4,-2.3 1,-0.2 -7,-0.2 0.883 107.5 48.1 -67.5 -42.9 24.8 38.0 18.5 49 51 A L H X S+ 0 0 95 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.847 115.2 45.9 -68.7 -34.6 24.7 40.1 21.6 50 52 A E H X S+ 0 0 89 -4,-1.7 4,-1.1 -5,-0.2 -2,-0.2 0.897 113.3 48.2 -72.1 -41.6 22.0 42.4 20.2 51 53 A A H X S+ 0 0 2 -4,-2.9 4,-3.2 1,-0.2 3,-0.3 0.884 104.6 62.6 -63.1 -39.7 19.9 39.5 18.8 52 54 A K H X S+ 0 0 68 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.860 101.8 49.2 -54.8 -42.9 20.1 37.8 22.2 53 55 A K H < S+ 0 0 129 -4,-1.0 4,-0.4 -3,-0.2 -1,-0.2 0.839 115.3 43.8 -63.5 -42.2 18.3 40.6 24.0 54 56 A I H ><>S+ 0 0 60 -4,-1.1 5,-2.6 -3,-0.3 3,-1.1 0.912 113.1 50.6 -70.3 -49.8 15.5 40.7 21.5 55 57 A M H ><5S+ 0 0 18 -4,-3.2 3,-2.3 1,-0.2 -2,-0.2 0.951 107.9 53.8 -52.5 -48.6 15.1 36.9 21.3 56 58 A D T 3<5S+ 0 0 43 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.634 107.6 51.5 -63.7 -17.8 14.9 36.7 25.1 57 59 A Q T < 5S- 0 0 117 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.264 119.2-108.6 -95.9 4.5 12.1 39.3 25.1 58 60 A G T < 5S+ 0 0 6 -3,-2.3 -3,-0.2 1,-0.2 119,-0.2 0.754 74.4 140.6 72.7 21.3 10.0 37.3 22.5 59 61 A G < - 0 0 34 -5,-2.6 2,-0.4 -6,-0.1 -1,-0.2 -0.476 53.5-113.2 -88.7 169.0 10.8 40.0 19.9 60 62 A L - 0 0 48 -2,-0.1 2,-0.2 -3,-0.1 3,-0.1 -0.830 26.0-124.5-100.1 136.2 11.6 39.6 16.2 61 63 A V - 0 0 15 -2,-0.4 5,-0.1 1,-0.1 -10,-0.0 -0.504 48.6 -78.7 -75.5 150.9 15.0 40.5 14.8 62 64 A S > - 0 0 58 -2,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.121 29.8-127.5 -62.6 144.7 15.0 43.0 11.9 63 65 A D H > S+ 0 0 43 1,-0.2 4,-3.6 2,-0.2 5,-0.3 0.927 106.5 57.8 -55.5 -42.3 14.1 42.0 8.4 64 66 A D H > S+ 0 0 99 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.907 109.5 44.4 -58.9 -45.4 17.2 43.5 6.9 65 67 A I H > S+ 0 0 56 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.905 116.4 45.9 -61.7 -46.1 19.4 41.4 9.1 66 68 A M H X S+ 0 0 10 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.903 112.0 49.8 -72.2 -40.8 17.5 38.3 8.5 67 69 A V H X S+ 0 0 1 -4,-3.6 4,-3.1 -5,-0.2 5,-0.2 0.959 111.6 49.3 -61.1 -44.1 17.2 38.7 4.7 68 70 A N H X S+ 0 0 85 -4,-2.3 4,-2.2 -5,-0.3 -2,-0.2 0.894 109.2 52.8 -62.3 -40.0 21.0 39.4 4.4 69 71 A M H X S+ 0 0 32 -4,-2.0 4,-1.1 -5,-0.2 -1,-0.2 0.903 114.2 41.7 -59.4 -44.9 21.7 36.3 6.5 70 72 A I H X S+ 0 0 0 -4,-1.9 4,-3.1 2,-0.2 5,-0.3 0.931 111.0 55.7 -74.1 -38.8 19.6 34.1 4.2 71 73 A K H X S+ 0 0 93 -4,-3.1 4,-2.2 1,-0.3 -2,-0.2 0.907 109.0 48.1 -59.5 -41.9 20.8 35.7 1.0 72 74 A D H X S+ 0 0 88 -4,-2.2 4,-3.1 -5,-0.2 5,-0.3 0.819 112.7 48.3 -67.8 -35.2 24.4 34.9 1.9 73 75 A E H X S+ 0 0 68 -4,-1.1 4,-1.7 -3,-0.3 7,-0.3 0.917 111.3 48.4 -75.5 -40.7 23.5 31.3 2.8 74 76 A L H < S+ 0 0 13 -4,-3.1 -2,-0.2 2,-0.2 -3,-0.2 0.922 122.1 38.9 -58.5 -42.9 21.6 30.7 -0.4 75 77 A T H < S+ 0 0 91 -4,-2.2 -2,-0.2 -5,-0.3 -3,-0.2 0.957 127.2 26.0 -71.6 -62.0 24.5 32.3 -2.3 76 78 A N H < S+ 0 0 107 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.591 98.0 90.7 -86.2 -16.3 27.7 31.0 -0.6 77 79 A N >< - 0 0 37 -4,-1.7 3,-1.7 -5,-0.3 -48,-0.1 -0.776 56.0-164.7 -91.3 110.2 26.5 27.8 1.0 78 80 A P G > S+ 0 0 106 0, 0.0 3,-2.0 0, 0.0 4,-0.3 0.791 84.1 69.3 -63.8 -29.8 27.1 24.9 -1.5 79 81 A A G > S+ 0 0 44 1,-0.3 3,-0.5 2,-0.2 -50,-0.4 0.698 86.5 71.3 -64.3 -15.0 24.9 22.5 0.4 80 82 A C G < S+ 0 0 13 -3,-1.7 -1,-0.3 -7,-0.3 -3,-0.0 0.356 77.6 79.5 -86.3 9.1 22.0 24.7 -0.8 81 83 A K G < S+ 0 0 192 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.893 88.9 51.6 -76.8 -43.2 22.4 23.4 -4.3 82 84 A N S < S- 0 0 85 -3,-0.5 -79,-0.4 -4,-0.3 2,-0.2 0.631 128.7 -81.6 -65.0 -17.0 20.5 20.1 -3.7 83 85 A G - 0 0 3 -4,-0.2 -54,-2.3 -81,-0.2 2,-0.3 -0.689 47.8-115.5 131.4 172.7 17.6 22.1 -2.2 84 86 A F E -ac 4 29A 1 -81,-1.2 -79,-2.4 -56,-0.3 2,-0.5 -0.983 5.0-144.5-151.5 153.7 16.8 23.7 1.1 85 87 A I E -ac 5 30A 0 -56,-3.4 -54,-2.8 -2,-0.3 2,-0.7 -0.959 20.7-155.2-116.0 101.6 14.5 23.7 4.1 86 88 A L E -ac 6 31A 0 -81,-2.6 -79,-2.9 -2,-0.5 2,-0.6 -0.752 13.4-173.2 -78.2 118.9 13.8 27.2 5.4 87 89 A D E S+ac 7 32A 17 -56,-2.8 -54,-1.1 -2,-0.7 -53,-0.5 -0.907 71.6 0.3-117.7 100.1 12.9 26.8 9.1 88 90 A G S S+ 0 0 4 -81,-1.2 -1,-0.1 -2,-0.6 -56,-0.1 0.424 104.2 125.2 104.3 -2.4 11.8 30.1 10.7 89 91 A F + 0 0 0 -58,-0.2 -82,-0.3 -82,-0.2 -1,-0.2 -0.990 55.2 38.3-138.5 133.4 12.2 32.2 7.6 90 92 A P + 0 0 4 0, 0.0 -2,-0.2 0, 0.0 -1,-0.2 0.495 68.1 158.1 -76.3 162.3 10.3 33.9 6.3 91 93 A R + 0 0 73 1,-0.2 2,-0.3 -2,-0.1 -2,-0.1 0.336 63.0 32.6-131.2 -3.6 8.7 35.2 9.5 92 94 A T S > S- 0 0 5 1,-0.1 4,-1.6 90,-0.1 -1,-0.2 -0.950 87.3-104.5-150.0 162.0 7.1 38.4 8.3 93 95 A I H >> S+ 0 0 51 88,-0.3 4,-3.0 -2,-0.3 3,-0.6 0.962 117.9 53.8 -60.0 -45.7 5.5 39.5 5.1 94 96 A P H 3> S+ 0 0 54 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.899 109.6 48.1 -56.3 -41.4 8.5 41.6 4.0 95 97 A Q H 3> S+ 0 0 6 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.826 111.9 51.5 -64.7 -34.9 10.9 38.7 4.4 96 98 A A H S+ 0 0 3 -4,-2.2 5,-2.1 2,-0.2 4,-0.9 0.817 107.5 56.8 -78.2 -26.6 14.4 33.0 -5.6 104 106 A K H <5S+ 0 0 134 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.874 109.7 46.6 -61.4 -41.4 13.0 34.5 -8.9 105 107 A E H <5S+ 0 0 149 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.779 114.3 45.5 -75.1 -35.8 16.4 35.9 -9.7 106 108 A Q H <5S- 0 0 89 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.600 109.1-128.0 -79.8 -14.8 18.2 32.7 -8.8 107 109 A G T <5S+ 0 0 55 -4,-0.9 -3,-0.2 1,-0.1 -4,-0.1 0.799 75.2 114.4 68.8 29.8 15.6 30.8 -10.8 108 110 A T < - 0 0 38 -5,-2.1 -1,-0.1 -6,-0.1 -4,-0.1 -0.729 47.8-170.2-130.1 85.4 14.8 28.4 -8.0 109 111 A P - 0 0 80 0, 0.0 2,-0.2 0, 0.0 -105,-0.1 -0.271 31.4 -92.9 -78.4 157.2 11.2 28.9 -6.8 110 112 A L - 0 0 25 1,-0.1 -105,-0.2 -107,-0.0 3,-0.1 -0.489 29.2-167.4 -68.7 140.6 9.8 27.3 -3.6 111 113 A E + 0 0 64 -107,-2.9 2,-0.3 1,-0.3 -106,-0.2 0.870 68.4 17.3 -92.6 -41.9 7.9 24.0 -4.1 112 114 A K E -b 5 0A 55 -108,-1.3 -106,-2.2 2,-0.0 2,-0.3 -0.944 45.6-168.4-139.5 140.2 6.2 23.8 -0.8 113 115 A A E -bd 6 195A 0 81,-2.3 83,-1.4 -2,-0.3 2,-0.6 -0.850 23.1-162.9-120.4 100.1 5.2 25.9 2.3 114 116 A I E -bd 7 196A 0 -108,-1.9 -106,-2.3 -2,-0.3 2,-0.5 -0.699 3.5-156.0 -87.2 118.3 4.1 23.5 5.0 115 117 A E E -bd 8 197A 8 81,-2.6 83,-3.2 -2,-0.6 2,-0.9 -0.790 6.8-149.0 -89.2 123.4 2.1 25.0 7.9 116 118 A L E - d 0 198A 1 -108,-2.6 2,-0.5 -2,-0.5 83,-0.2 -0.869 19.4-158.1 -89.0 104.0 2.3 23.1 11.2 117 119 A K E + d 0 199A 97 81,-3.2 83,-2.3 -2,-0.9 84,-0.7 -0.799 28.3 143.7 -91.9 127.7 -1.2 23.8 12.7 118 120 A V - 0 0 20 -2,-0.5 2,-0.1 82,-0.2 -105,-0.1 -0.958 48.6-106.1-164.3 134.1 -1.5 23.3 16.5 119 121 A D >> - 0 0 103 -2,-0.3 3,-1.0 1,-0.1 4,-0.9 -0.413 28.2-119.0 -69.5 148.2 -3.5 25.3 19.0 120 122 A D H >> S+ 0 0 51 1,-0.2 4,-1.4 2,-0.2 3,-0.6 0.840 106.8 66.0 -57.4 -37.4 -1.7 27.7 21.4 121 123 A E H 3> S+ 0 0 168 1,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.816 103.6 46.4 -53.1 -41.4 -2.8 25.8 24.6 122 124 A L H <> S+ 0 0 80 -3,-1.0 4,-1.3 1,-0.2 -1,-0.3 0.807 102.9 65.2 -70.4 -29.9 -0.7 22.8 23.6 123 125 A L H > - 0 0 3 5,-2.1 4,-2.4 -2,-0.3 3,-1.1 -0.899 29.2-153.2 -85.3 111.5 21.4 20.0 23.2 134 136 A P T 34 S+ 0 0 76 0, 0.0 -1,-0.1 0, 0.0 26,-0.1 0.806 85.3 64.5 -71.9 -21.1 22.9 23.4 22.6 135 137 A A T 34 S+ 0 0 69 1,-0.1 23,-0.0 -3,-0.1 -2,-0.0 -0.043 125.9 7.8 -88.6 29.4 25.7 22.2 20.4 136 138 A S T <4 S- 0 0 53 -3,-1.1 -1,-0.1 2,-0.1 -4,-0.0 0.037 97.2-108.7-165.3 -53.7 23.3 21.0 17.7 137 139 A G < + 0 0 27 -4,-2.4 2,-0.3 1,-0.2 -2,-0.0 0.345 55.3 160.7 120.3 -1.8 19.7 22.1 18.4 138 140 A R - 0 0 93 -5,-0.5 -5,-2.1 -6,-0.1 2,-0.4 -0.386 27.0-151.6 -50.0 116.1 18.4 18.6 19.3 139 141 A S E +E 132 0B 29 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.738 18.2 177.3-101.4 139.8 15.2 19.1 21.3 140 142 A Y E -E 131 0B 27 -9,-3.0 -9,-1.9 -2,-0.4 2,-0.4 -0.813 18.7-140.5-123.0 167.8 13.8 16.8 23.9 141 143 A H E > -EG 130 145B 14 4,-2.3 4,-1.2 -2,-0.3 -11,-0.2 -0.999 11.5-138.1-135.8 136.9 10.8 17.1 26.1 142 144 A K T 4 S+ 0 0 93 -13,-1.7 -1,-0.1 -2,-0.4 -12,-0.1 0.937 102.4 15.6 -60.1 -45.9 10.6 16.1 29.7 143 145 A I T 4 S+ 0 0 121 2,-0.1 -1,-0.1 1,-0.1 -2,-0.1 0.952 133.2 39.4 -84.9 -58.9 7.2 14.6 29.4 144 146 A F T 4 S+ 0 0 114 1,-0.3 -2,-0.1 -4,-0.1 -1,-0.1 0.364 133.4 8.9 -81.5 -7.4 6.5 14.1 25.7 145 147 A N B < S-G 141 0B 67 -4,-1.2 -4,-2.3 2,-0.1 -1,-0.3 -0.166 83.7-166.9-176.0 61.6 9.9 13.0 24.4 146 148 A P - 0 0 68 0, 0.0 2,-0.2 0, 0.0 -4,-0.1 -0.248 23.1-120.2 -74.9 144.0 12.3 12.3 27.2 147 149 A P - 0 0 5 0, 0.0 3,-0.1 0, 0.0 6,-0.1 -0.541 18.3-140.7 -64.5 144.0 16.1 11.7 27.2 148 150 A K S S+ 0 0 184 1,-0.2 2,-0.8 4,-0.2 5,-0.1 0.916 102.8 49.8 -71.6 -50.2 16.8 8.3 28.5 149 151 A E S > S- 0 0 101 3,-0.4 3,-2.3 -3,-0.1 5,-0.3 -0.851 111.1-121.2 -81.0 109.5 19.8 9.8 30.3 150 152 A D T 3 S+ 0 0 122 -2,-0.8 3,-0.1 1,-0.3 -2,-0.1 -0.310 89.0 2.3 -65.0 131.1 18.0 12.7 31.9 151 153 A M T 3 S+ 0 0 100 1,-0.2 9,-2.4 8,-0.1 2,-0.4 0.666 111.4 113.1 65.6 20.6 19.4 16.0 30.9 152 154 A K B < S-H 159 0C 115 -3,-2.3 2,-1.9 7,-0.2 -3,-0.4 -0.974 79.0-119.5-130.2 128.8 21.8 14.3 28.7 153 155 A D >> - 0 0 0 5,-4.2 3,-1.8 -2,-0.4 4,-0.7 -0.406 36.4-152.7 -60.8 86.6 21.9 14.3 24.9 154 156 A D G >4 S+ 0 0 40 -2,-1.9 3,-0.6 1,-0.3 -1,-0.2 0.712 84.7 44.4 -35.4 -58.7 21.4 10.6 24.7 155 157 A V G 34 S+ 0 0 114 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.825 130.1 25.9 -64.3 -27.4 23.1 9.8 21.4 156 158 A T G <4 S- 0 0 71 -3,-1.8 2,-2.8 2,-0.1 -1,-0.2 0.018 94.0-129.0-131.5 25.0 26.1 12.0 22.2 157 159 A G << + 0 0 44 -4,-0.7 -3,-0.2 -3,-0.6 -4,-0.1 0.119 61.0 133.8 67.1 -31.2 26.4 12.1 26.0 158 160 A E - 0 0 110 -2,-2.8 -5,-4.2 -5,-0.3 -2,-0.1 -0.035 61.8 -87.8 -61.6 162.7 26.6 16.0 26.1 159 161 A A B -H 152 0C 68 -7,-0.2 2,-0.3 -3,-0.1 -7,-0.2 -0.402 33.7-136.0 -77.2 142.1 24.5 18.1 28.5 160 162 A L - 0 0 12 -9,-2.4 2,-0.3 -27,-0.2 -27,-0.2 -0.712 23.7-174.2 -96.1 147.8 21.0 19.4 27.8 161 163 A V B -F 132 0B 57 -29,-3.0 -29,-2.7 -2,-0.3 2,-0.4 -0.821 25.8-109.0-132.6 165.9 20.0 23.0 28.6 162 164 A Q - 0 0 118 -2,-0.3 2,-0.3 -31,-0.2 -31,-0.1 -0.811 37.6-113.4 -91.4 145.6 16.9 25.2 28.5 163 165 A R > - 0 0 41 -2,-0.4 3,-1.5 -33,-0.2 -33,-0.0 -0.567 18.6-131.9 -72.8 144.6 16.7 27.9 25.9 164 166 A S T 3 S+ 0 0 59 1,-0.3 3,-0.1 -2,-0.3 6,-0.1 0.716 106.0 53.0 -74.5 -22.7 16.7 31.4 27.3 165 167 A D T 3 S+ 0 0 11 1,-0.2 2,-0.9 5,-0.1 -1,-0.3 0.463 83.4 92.5 -93.2 5.2 13.7 32.5 25.3 166 168 A D < + 0 0 13 -3,-1.5 2,-0.4 4,-0.1 -1,-0.2 -0.321 54.9 122.5 -92.3 43.6 11.7 29.6 26.6 167 169 A N S > S- 0 0 63 -2,-0.9 4,-3.7 -3,-0.1 5,-0.2 -0.863 73.4-122.9-102.5 139.7 10.3 31.6 29.5 168 170 A A H > S+ 0 0 54 -2,-0.4 4,-1.3 1,-0.2 -1,-0.1 0.670 114.3 56.6 -63.6 -12.0 6.5 31.9 29.6 169 171 A D H > S+ 0 0 93 2,-0.2 4,-1.0 3,-0.1 -1,-0.2 0.925 113.1 37.9 -75.7 -53.4 6.9 35.6 29.5 170 172 A A H >> S+ 0 0 0 1,-0.2 4,-3.5 2,-0.2 3,-0.5 0.898 113.5 61.2 -58.6 -37.1 8.9 35.5 26.3 171 173 A L H 3X S+ 0 0 3 -4,-3.7 4,-2.0 1,-0.3 -2,-0.2 0.873 101.5 49.4 -65.8 -39.3 6.5 32.7 25.2 172 174 A K H 3X S+ 0 0 149 -4,-1.3 4,-1.6 2,-0.2 -1,-0.3 0.796 114.1 46.4 -63.1 -37.0 3.5 34.9 25.4 173 175 A K H S+ 0 0 15 -4,-2.0 4,-3.5 2,-0.2 5,-1.1 0.871 108.1 54.3 -66.4 -39.1 4.0 38.0 17.3 178 180 A Y H X>S+ 0 0 6 -4,-1.7 5,-3.2 -5,-0.2 4,-1.0 0.967 113.8 40.6 -59.6 -49.9 3.4 34.8 15.5 179 181 A H H <5S+ 0 0 65 -4,-2.6 -2,-0.2 3,-0.2 -1,-0.2 0.894 122.3 41.6 -65.7 -40.4 -0.3 35.6 15.1 180 182 A A H <5S+ 0 0 72 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.936 133.7 12.3 -74.0 -42.0 0.4 39.3 14.4 181 183 A Q H <5S+ 0 0 87 -4,-3.5 -88,-0.3 -5,-0.2 4,-0.2 0.790 128.9 36.9-110.5 -39.7 3.3 39.0 12.0 182 184 A T T ><>> S+ 0 0 51 0, 0.0 4,-1.2 0, 0.0 3,-0.9 0.806 87.9 70.6 -57.1 -25.3 -0.3 36.4 7.5 185 187 A I H <> S+ 0 0 0 -3,-2.2 4,-1.5 1,-0.2 5,-0.2 0.824 85.4 67.5 -62.0 -30.0 2.4 34.7 5.4 186 188 A V H <> S+ 0 0 6 -3,-1.4 4,-1.4 -4,-0.4 -1,-0.2 0.863 98.2 50.5 -59.4 -39.3 0.2 31.6 5.1 187 189 A D H S+ 0 0 6 -4,-1.5 5,-1.9 2,-0.2 6,-1.2 0.646 109.8 59.6 -80.4 -24.0 1.4 31.0 -0.1 190 192 A K H ><5S+ 0 0 86 -4,-1.4 3,-1.8 -5,-0.2 -2,-0.2 0.944 103.7 53.9 -64.0 -41.0 -2.2 29.9 -0.3 191 193 A K T 3<5S+ 0 0 176 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.592 112.2 42.7 -71.3 -14.1 -2.6 32.5 -3.0 192 194 A T T 3 5S- 0 0 88 -4,-0.2 -1,-0.3 -5,-0.2 -2,-0.2 0.279 112.3-120.4-108.3 0.2 0.4 31.0 -5.0 193 195 A G T < 5S+ 0 0 61 -3,-1.8 -3,-0.2 -4,-0.2 -2,-0.1 0.706 83.1 106.1 72.1 28.8 -0.8 27.4 -4.4 194 196 A I < + 0 0 29 -5,-1.9 -81,-2.3 -82,-0.1 -4,-0.2 0.480 50.5 111.4-115.7 3.7 2.2 25.9 -2.5 195 197 A W E +d 113 0A 75 -6,-1.2 2,-0.3 -83,-0.2 -81,-0.2 -0.271 36.2 172.6 -74.8 143.5 0.7 25.8 0.9 196 198 A A E -d 114 0A 12 -83,-1.4 -81,-2.6 2,-0.0 2,-0.3 -0.915 23.2-137.1-147.3 135.4 -0.3 22.6 2.7 197 199 A G E -d 115 0A 13 -2,-0.3 2,-0.4 -83,-0.2 -81,-0.2 -0.765 15.7-164.5 -93.7 141.9 -1.5 22.3 6.3 198 200 A V E -d 116 0A 1 -83,-3.2 -81,-3.2 -2,-0.3 2,-1.1 -0.962 25.3-121.2-123.4 145.7 -0.2 19.6 8.7 199 201 A D E > +d 117 0A 67 -2,-0.4 3,-0.7 -83,-0.2 -81,-0.2 -0.761 32.8 175.6 -86.2 97.3 -1.8 18.6 12.0 200 202 A A T 3 + 0 0 2 -83,-2.3 -82,-0.2 -2,-1.1 -1,-0.2 0.456 64.9 79.3 -91.1 6.9 1.1 19.2 14.4 201 203 A S T 3 S+ 0 0 44 -84,-0.7 -1,-0.2 -3,-0.1 -83,-0.1 0.751 79.9 86.9 -82.5 -14.4 -0.9 18.4 17.6 202 204 A Q S < S- 0 0 78 -3,-0.7 5,-0.1 1,-0.1 0, 0.0 -0.149 96.2 -79.8 -73.4 173.5 -0.4 14.7 16.8 203 205 A P > - 0 0 73 0, 0.0 4,-2.5 0, 0.0 3,-0.3 -0.225 49.8 -96.5 -71.4 169.8 2.7 12.8 18.0 204 206 A P H > S+ 0 0 64 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.845 120.3 42.7 -58.2 -51.0 6.0 13.1 16.1 205 207 A A H > S+ 0 0 77 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.825 115.2 51.5 -66.3 -31.9 5.8 10.0 13.8 206 208 A T H > S+ 0 0 73 -3,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.857 110.0 49.7 -75.4 -35.0 2.2 10.7 13.1 207 209 A V H X S+ 0 0 6 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.865 110.1 50.9 -66.3 -36.2 3.1 14.2 12.1 208 210 A W H X S+ 0 0 44 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.875 108.1 51.0 -71.1 -41.5 5.9 13.0 9.9 209 211 A A H X S+ 0 0 52 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.825 110.5 49.8 -59.2 -42.0 3.7 10.6 8.0 210 212 A D H X S+ 0 0 37 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.874 109.6 54.4 -62.5 -38.3 1.2 13.4 7.5 211 213 A F H X S+ 0 0 0 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.940 108.4 45.1 -59.7 -59.0 4.2 15.4 6.2 212 214 A L H >X>S+ 0 0 16 -4,-2.5 4,-1.4 1,-0.2 5,-1.2 0.943 112.7 52.5 -50.8 -53.4 5.3 12.8 3.6 213 215 A N H 3<5S+ 0 0 113 -4,-2.0 3,-0.4 1,-0.3 -1,-0.2 0.895 110.8 48.3 -46.6 -47.3 1.7 12.5 2.5 214 216 A K H 3<5S+ 0 0 70 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.688 106.5 55.2 -73.4 -23.8 1.6 16.3 2.1 215 217 A L H <<5S- 0 0 14 -4,-1.5 -1,-0.2 -3,-0.8 -2,-0.2 0.705 105.2-128.8 -79.1 -21.8 4.8 16.5 0.1 216 218 A G T <5S+ 0 0 66 -4,-1.4 -3,-0.2 -3,-0.4 -2,-0.1 0.873 87.1 91.3 75.1 37.6 3.4 14.1 -2.4 217 219 A K < 0 0 83 -5,-1.2 -4,-0.1 -216,-0.0 -5,-0.1 0.540 360.0 360.0-128.9 -36.8 6.5 11.8 -2.2 218 220 A N 0 0 127 -6,-0.9 -2,-0.1 -7,-0.1 -9,-0.1 -0.197 360.0 360.0-135.1 360.0 5.6 9.3 0.5