==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 18-SEP-02 1MRS . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.HAOUZ,V.VANHEUSDEN,H.MUNIER-LEHMANN,M.FROEYEN,P.HERDEWIJN, . 208 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9709.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 160 76.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 10 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 44.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 3.8 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 0 0 0 1 0 3 1 0 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 2 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 . 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 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 1 A M 0 0 52 0, 0.0 90,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 138.0 42.6 8.7 23.1 2 2 A L E -a 91 0A 5 88,-0.2 132,-1.8 130,-0.1 133,-1.7 -0.916 360.0-175.7-110.0 120.1 39.6 8.5 20.7 3 3 A I E -ab 92 135A 0 88,-3.0 90,-2.7 -2,-0.5 2,-0.4 -0.932 7.4-162.0-117.4 137.3 36.8 11.0 21.2 4 4 A A E -ab 93 136A 0 131,-2.0 133,-3.3 -2,-0.4 2,-0.6 -0.959 8.1-150.7-119.3 134.1 33.5 11.1 19.2 5 5 A I E -ab 94 137A 0 88,-3.0 90,-1.7 -2,-0.4 2,-0.3 -0.926 24.2-176.5-106.0 118.1 31.2 14.1 19.1 6 6 A E E + b 0 138A 0 131,-3.8 133,-2.6 -2,-0.6 2,-0.2 -0.750 18.1 112.5-114.5 160.4 27.6 13.0 18.6 7 7 A G - 0 0 0 -2,-0.3 133,-0.1 131,-0.2 3,-0.1 -0.804 58.8 -67.5 155.7 164.0 24.3 14.8 18.1 8 8 A V > - 0 0 11 131,-0.3 3,-1.9 -2,-0.2 5,-0.3 -0.155 69.6 -71.9 -70.1 169.5 21.5 15.7 15.7 9 9 A D T 3 S+ 0 0 22 1,-0.3 141,-0.2 2,-0.1 -1,-0.2 -0.440 123.4 18.1 -65.3 132.3 21.9 17.8 12.6 10 10 A G T 3 S+ 0 0 3 -2,-0.2 -1,-0.3 139,-0.1 139,-0.2 0.501 85.3 124.3 84.6 4.6 22.4 21.5 13.6 11 11 A A S < S- 0 0 3 -3,-1.9 -2,-0.1 130,-0.1 -3,-0.1 0.757 84.9-108.1 -68.1 -23.7 23.3 20.5 17.1 12 12 A G > + 0 0 8 -4,-0.2 4,-1.8 -5,-0.1 5,-0.1 0.726 68.1 146.3 101.5 30.4 26.6 22.4 16.8 13 13 A K H > + 0 0 15 -5,-0.3 4,-2.1 1,-0.2 5,-0.2 0.916 67.7 52.6 -65.3 -48.1 29.1 19.5 16.6 14 14 A R H > S+ 0 0 112 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.875 110.7 49.5 -59.9 -35.8 31.6 21.0 14.2 15 15 A T H > S+ 0 0 50 2,-0.2 4,-2.2 1,-0.2 3,-0.3 0.939 109.0 50.8 -68.3 -44.9 31.9 24.1 16.3 16 16 A L H X S+ 0 0 9 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.849 108.2 56.0 -60.3 -31.7 32.4 22.1 19.5 17 17 A V H X S+ 0 0 16 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.894 108.2 45.1 -67.4 -39.3 35.1 20.2 17.7 18 18 A E H X S+ 0 0 66 -4,-1.6 4,-1.0 -3,-0.3 -2,-0.2 0.854 116.5 46.1 -72.8 -34.0 37.0 23.4 16.8 19 19 A K H X S+ 0 0 119 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.847 114.9 47.4 -75.2 -36.1 36.7 24.7 20.4 20 20 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.2 3,-0.3 0.963 108.9 52.0 -69.6 -51.9 37.7 21.4 21.9 21 21 A S H X S+ 0 0 10 -4,-2.3 4,-1.6 1,-0.3 -1,-0.2 0.817 110.5 50.9 -53.5 -34.1 40.7 20.8 19.7 22 22 A G H X S+ 0 0 35 -4,-1.0 4,-1.7 2,-0.2 -1,-0.3 0.893 107.8 51.6 -71.9 -39.6 41.9 24.3 20.7 23 23 A A H < S+ 0 0 21 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.859 110.1 48.6 -65.1 -37.8 41.4 23.5 24.4 24 24 A F H ><>S+ 0 0 2 -4,-2.3 5,-2.0 1,-0.2 3,-1.3 0.885 111.6 50.3 -69.0 -38.1 43.5 20.3 24.2 25 25 A R H ><5S+ 0 0 138 -4,-1.6 3,-1.2 1,-0.3 -2,-0.2 0.804 104.0 57.2 -69.3 -29.4 46.2 22.2 22.3 26 26 A A T 3<5S+ 0 0 92 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.357 105.4 55.6 -81.0 6.7 46.2 24.9 25.0 27 27 A A T < 5S- 0 0 53 -3,-1.3 -1,-0.2 2,-0.2 -2,-0.2 0.300 123.5-102.4-117.6 2.2 47.0 21.9 27.3 28 28 A G T < 5S+ 0 0 70 -3,-1.2 2,-0.4 1,-0.3 -3,-0.2 0.406 79.4 127.1 93.0 -2.2 50.0 20.7 25.5 29 29 A R < - 0 0 103 -5,-2.0 -1,-0.3 60,-0.0 -2,-0.2 -0.724 59.6-124.7 -95.3 139.4 48.5 17.8 23.7 30 30 A S - 0 0 47 -2,-0.4 60,-1.7 -3,-0.1 59,-0.4 -0.541 32.6-159.1 -74.4 142.6 48.7 17.2 20.0 31 31 A V E -c 90 0A 6 -2,-0.2 2,-0.3 58,-0.2 60,-0.2 -0.956 14.9-173.4-128.6 147.0 45.3 16.8 18.4 32 32 A A E -c 91 0A 9 58,-1.8 60,-2.9 -2,-0.4 2,-0.3 -0.968 10.6-158.7-134.1 149.3 44.0 15.3 15.2 33 33 A T E +c 92 0A 74 -2,-0.3 2,-0.3 58,-0.2 60,-0.2 -0.965 11.7 179.2-134.6 151.4 40.4 15.4 13.8 34 34 A L E -c 93 0A 28 58,-2.1 60,-2.3 -2,-0.3 2,-0.4 -0.992 13.2-151.8-145.7 143.4 38.3 13.4 11.4 35 35 A A E -c 94 0A 50 -2,-0.3 60,-0.2 58,-0.2 4,-0.1 -0.972 20.0-116.9-124.6 135.7 34.7 13.8 10.3 36 36 A F S S+ 0 0 7 58,-2.1 2,-0.1 -2,-0.4 34,-0.0 -0.936 95.2 47.7-113.2 139.0 32.3 11.2 9.1 37 37 A P S S- 0 0 19 0, 0.0 2,-2.1 0, 0.0 -1,-0.1 0.469 84.3-145.3 -69.4 145.2 30.9 10.9 6.4 38 38 A R >> - 0 0 26 -2,-0.1 3,-2.1 2,-0.1 4,-0.9 -0.475 21.3-156.5 -82.4 69.8 34.3 11.5 4.8 39 39 A Y T 34 S+ 0 0 122 -2,-2.1 4,-0.1 1,-0.3 -4,-0.1 -0.158 73.3 10.0 -49.0 133.3 32.8 13.4 1.8 40 40 A G T 34 S+ 0 0 76 2,-0.4 -1,-0.3 1,-0.1 3,-0.1 0.119 114.4 80.1 83.6 -23.1 35.1 13.2 -1.2 41 41 A Q T <4 S+ 0 0 138 -3,-2.1 2,-0.3 1,-0.2 -2,-0.2 0.678 97.9 27.3 -91.4 -17.7 37.4 10.6 0.3 42 42 A S X - 0 0 23 -4,-0.9 4,-2.1 1,-0.1 -2,-0.4 -0.996 64.2-135.6-148.4 141.5 35.2 7.5 -0.4 43 43 A V H > S+ 0 0 116 -2,-0.3 4,-3.3 1,-0.2 5,-0.3 0.906 107.4 57.1 -57.1 -44.7 32.7 6.5 -2.9 44 44 A A H > S+ 0 0 18 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.934 107.8 47.1 -53.3 -49.7 30.4 5.0 -0.2 45 45 A A H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.907 115.1 46.4 -61.6 -42.2 30.3 8.4 1.6 46 46 A D H X S+ 0 0 30 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.931 110.0 50.2 -68.4 -46.3 29.6 10.3 -1.6 47 47 A I H X S+ 0 0 50 -4,-3.3 4,-2.6 1,-0.2 -1,-0.2 0.918 110.8 53.4 -57.9 -40.4 26.8 8.0 -3.0 48 48 A A H X S+ 0 0 0 -4,-2.1 4,-1.8 -5,-0.3 -1,-0.2 0.918 109.7 46.2 -59.9 -46.4 25.2 8.3 0.5 49 49 A A H X S+ 0 0 19 -4,-1.9 4,-0.9 2,-0.2 3,-0.2 0.935 112.9 49.1 -62.5 -47.5 25.2 12.1 0.4 50 50 A E H ><>S+ 0 0 74 -4,-2.8 5,-2.5 1,-0.2 3,-0.8 0.898 109.1 54.1 -59.8 -39.2 23.9 12.2 -3.1 51 51 A A H ><5S+ 0 0 2 -4,-2.6 3,-1.4 1,-0.3 -1,-0.2 0.853 104.0 54.7 -63.1 -37.0 21.2 9.7 -2.1 52 52 A L H 3<5S+ 0 0 6 -4,-1.8 112,-2.7 1,-0.3 -1,-0.3 0.673 107.3 52.1 -71.5 -16.9 20.1 12.0 0.8 53 53 A H T <<5S- 0 0 99 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.151 133.6 -86.5-103.6 17.2 19.7 14.8 -1.8 54 54 A G T < 5S+ 0 0 60 -3,-1.4 -3,-0.2 1,-0.3 3,-0.2 0.515 85.6 123.2 97.1 5.6 17.5 12.7 -4.0 55 55 A E < + 0 0 113 -5,-2.5 5,-0.4 1,-0.2 -1,-0.3 -0.429 48.9 43.1 -96.9 174.6 19.8 10.8 -6.3 56 56 A H S > S- 0 0 75 -2,-0.1 3,-2.1 3,-0.1 -1,-0.2 0.924 96.8-103.6 60.7 54.2 20.3 7.1 -7.0 57 57 A G T 3 S- 0 0 79 1,-0.2 3,-0.4 -3,-0.2 4,-0.1 -0.006 91.6 -4.5 41.3-125.1 16.7 5.9 -7.3 58 58 A D T >> S+ 0 0 130 1,-0.2 3,-0.7 2,-0.1 4,-0.5 0.171 98.7 110.4 -85.9 16.8 15.3 4.1 -4.3 59 59 A L G X4 S+ 0 0 33 -3,-2.1 3,-1.8 1,-0.2 7,-0.2 0.954 75.8 48.0 -57.7 -56.8 18.5 3.9 -2.3 60 60 A A G 34 S+ 0 0 18 -5,-0.4 -1,-0.2 -3,-0.4 -2,-0.1 0.650 97.8 73.0 -62.6 -13.2 17.6 6.3 0.5 61 61 A S G <4 S+ 0 0 87 -3,-0.7 2,-0.6 -4,-0.1 -1,-0.3 0.745 83.0 78.8 -74.2 -21.2 14.3 4.5 1.0 62 62 A S S+ 0 0 18 -2,-0.6 4,-2.0 1,-0.2 -1,-0.2 0.937 93.0 46.3 -63.7 -45.6 17.2 2.2 6.2 64 64 A Y H > S+ 0 0 82 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.788 107.2 57.6 -69.3 -27.3 19.7 -0.7 6.2 65 65 A A H > S+ 0 0 31 2,-0.2 4,-1.9 -6,-0.2 -1,-0.2 0.921 108.4 45.5 -70.2 -42.4 21.2 0.4 2.9 66 66 A M H X S+ 0 0 0 -4,-1.7 4,-2.2 -7,-0.2 5,-0.2 0.944 111.1 52.4 -65.3 -46.4 22.1 3.8 4.1 67 67 A A H X S+ 0 0 2 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.903 108.2 53.5 -55.2 -40.8 23.5 2.4 7.4 68 68 A T H X S+ 0 0 54 -4,-1.9 4,-2.8 1,-0.2 -1,-0.2 0.910 106.5 50.1 -62.6 -44.6 25.7 0.1 5.3 69 69 A L H X S+ 0 0 31 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.907 112.0 48.2 -61.9 -41.6 27.2 2.9 3.1 70 70 A F H X S+ 0 0 28 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.873 113.4 47.7 -66.8 -36.1 28.1 4.9 6.2 71 71 A A H X S+ 0 0 2 -4,-2.1 4,-2.9 -5,-0.2 -2,-0.2 0.864 109.0 53.4 -71.4 -36.8 29.6 1.8 7.8 72 72 A L H X S+ 0 0 92 -4,-2.8 4,-1.2 2,-0.2 -1,-0.2 0.805 105.6 55.8 -66.6 -29.2 31.5 1.0 4.6 73 73 A D H < S+ 0 0 0 -4,-1.5 3,-0.5 -5,-0.2 4,-0.3 0.968 111.9 41.1 -65.7 -51.8 32.9 4.5 4.7 74 74 A R H >< S+ 0 0 7 -4,-1.8 3,-2.7 1,-0.2 4,-0.5 0.908 106.8 62.3 -62.4 -44.6 34.2 3.9 8.3 75 75 A A H >< S+ 0 0 34 -4,-2.9 3,-0.9 1,-0.3 4,-0.3 0.857 102.6 53.1 -50.0 -36.3 35.5 0.4 7.4 76 76 A G T 3< S+ 0 0 53 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.578 106.7 52.4 -77.8 -8.4 37.8 2.1 4.9 77 77 A A T <> S+ 0 0 0 -3,-2.7 4,-2.6 -4,-0.3 -1,-0.2 0.322 75.6 102.7-108.3 6.0 39.2 4.5 7.5 78 78 A V H <> S+ 0 0 16 -3,-0.9 4,-2.6 -4,-0.5 5,-0.2 0.942 84.4 44.9 -55.3 -53.0 40.2 1.9 10.1 79 79 A H H > S+ 0 0 156 -4,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.897 113.7 52.7 -58.7 -38.8 43.9 2.0 9.3 80 80 A T H > S+ 0 0 67 2,-0.2 4,-2.3 -4,-0.2 -1,-0.2 0.892 109.1 48.4 -63.7 -41.4 43.7 5.8 9.2 81 81 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.953 113.0 47.4 -64.4 -49.0 42.1 5.9 12.7 82 82 A Q H X S+ 0 0 95 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.864 111.3 51.8 -60.9 -36.9 44.7 3.6 14.2 83 83 A G H X S+ 0 0 45 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.936 110.0 48.4 -65.4 -45.0 47.5 5.6 12.5 84 84 A L H X S+ 0 0 35 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.869 110.6 52.1 -62.0 -38.2 46.2 8.8 14.0 85 85 A C H < S+ 0 0 46 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.831 110.1 48.4 -67.9 -34.8 45.9 7.3 17.4 86 86 A R H < S+ 0 0 91 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.905 119.8 36.7 -73.1 -41.2 49.5 6.0 17.4 87 87 A G H < S+ 0 0 60 -4,-2.2 2,-0.3 -5,-0.2 -2,-0.2 0.730 114.9 53.5 -85.7 -23.6 50.9 9.4 16.3 88 88 A Y < - 0 0 105 -4,-2.2 -57,-0.1 -5,-0.2 3,-0.1 -0.792 67.9-137.5-115.0 159.0 48.7 11.8 18.2 89 89 A D S S+ 0 0 93 -59,-0.4 2,-0.4 -2,-0.3 -58,-0.2 0.888 92.4 22.1 -75.4 -43.2 47.7 12.3 21.8 90 90 A V E - c 0 31A 4 -60,-1.7 -58,-1.8 -6,-0.1 2,-0.5 -0.983 60.6-167.9-131.5 140.4 44.1 13.0 21.0 91 91 A V E -ac 2 32A 0 -90,-2.3 -88,-3.0 -2,-0.4 2,-0.4 -0.974 10.8-165.0-128.7 115.4 41.8 12.2 18.1 92 92 A I E -ac 3 33A 1 -60,-2.9 -58,-2.1 -2,-0.5 2,-0.4 -0.866 3.4-159.4-105.5 132.9 38.4 13.9 17.8 93 93 A L E -ac 4 34A 0 -90,-2.7 -88,-3.0 -2,-0.4 2,-1.2 -0.922 17.4-141.5-115.4 134.1 35.7 12.7 15.5 94 94 A D E S-ac 5 35A 31 -60,-2.3 -58,-2.1 -2,-0.4 -88,-0.1 -0.780 86.6 -16.3 -90.0 91.8 32.7 14.7 14.2 95 95 A R S S+ 0 0 29 -90,-1.7 -59,-0.3 -2,-1.2 2,-0.2 0.364 75.8 176.5 84.1 143.1 30.2 11.8 14.3 96 96 A Y >> - 0 0 0 -3,-0.1 3,-1.7 -92,-0.1 4,-0.7 -0.696 54.2 -39.4-153.3-156.1 31.1 8.1 14.6 97 97 A V H >> S+ 0 0 0 1,-0.3 4,-1.2 -2,-0.2 3,-0.8 0.826 123.8 65.6 -50.9 -37.2 29.4 4.7 14.9 98 98 A A H 3> S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.776 91.9 62.6 -59.5 -27.2 26.7 6.0 17.3 99 99 A S H <> S+ 0 0 10 -3,-1.7 4,-2.4 1,-0.2 5,-0.4 0.900 101.1 53.0 -64.9 -38.4 25.2 8.2 14.6 100 100 A N H S+ 0 0 0 -4,-2.5 5,-2.9 -5,-0.2 3,-0.4 0.943 114.0 49.3 -59.3 -46.0 16.7 3.3 15.1 106 106 A A H ><5S+ 0 0 0 -4,-2.2 3,-1.0 -5,-0.3 -2,-0.2 0.856 106.2 54.1 -63.1 -38.0 14.8 6.5 14.7 107 107 A R H 3<5S+ 0 0 56 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.810 114.7 42.3 -67.2 -27.1 13.9 5.9 11.0 108 108 A L T 3<5S- 0 0 64 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.328 114.3-117.2 -98.2 4.4 12.4 2.6 12.1 109 109 A H T < 5S+ 0 0 135 -3,-1.0 2,-0.2 -4,-0.3 -3,-0.2 0.894 70.3 135.0 58.9 43.0 10.7 4.0 15.2 110 110 A E < - 0 0 55 -5,-2.9 -1,-0.2 -6,-0.1 2,-0.2 -0.655 49.5-124.1-111.8 169.5 12.8 1.8 17.5 111 111 A N > - 0 0 77 -2,-0.2 3,-2.6 -3,-0.1 6,-0.4 -0.554 40.4 -84.9-108.1 178.3 14.6 2.7 20.7 112 112 A A T 3 S+ 0 0 4 1,-0.3 66,-0.0 -2,-0.2 -7,-0.0 0.653 129.4 54.5 -57.4 -16.5 18.3 2.2 21.7 113 113 A A T 3 S+ 0 0 79 4,-0.1 -1,-0.3 5,-0.0 5,-0.0 0.473 91.1 108.3 -97.1 -1.2 17.5 -1.3 22.8 114 114 A G S <> S- 0 0 17 -3,-2.6 4,-1.2 1,-0.1 5,-0.1 0.096 85.9 -96.9 -68.3-178.5 16.0 -2.2 19.4 115 115 A K H > S+ 0 0 161 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.801 116.2 59.5 -72.2 -31.4 17.4 -4.4 16.6 116 116 A A H > S+ 0 0 2 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.929 106.8 45.3 -64.2 -47.2 18.9 -1.6 14.5 117 117 A A H > S+ 0 0 1 -6,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.862 114.7 49.6 -64.8 -35.7 21.2 -0.4 17.3 118 118 A A H X S+ 0 0 42 -4,-1.2 4,-2.4 2,-0.2 -1,-0.2 0.846 108.3 54.0 -71.3 -33.2 22.2 -4.0 17.9 119 119 A W H X S+ 0 0 41 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.945 107.1 49.5 -65.5 -47.4 22.8 -4.5 14.2 120 120 A V H X>S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.7 0.907 109.6 54.1 -58.1 -40.8 25.2 -1.5 14.1 121 121 A Q H X>S+ 0 0 54 -4,-1.8 5,-1.5 1,-0.2 4,-1.1 0.959 111.9 43.4 -56.4 -55.1 27.0 -3.0 17.1 122 122 A R H <>S+ 0 0 149 -4,-2.4 5,-1.9 3,-0.2 -2,-0.2 0.881 120.7 38.4 -59.7 -45.2 27.5 -6.4 15.4 123 123 A I H <>S+ 0 0 30 -4,-2.7 5,-2.5 3,-0.2 6,-0.2 0.934 122.9 33.7 -76.2 -50.2 28.6 -5.1 12.0 124 124 A E H <5S+ 0 0 0 -4,-2.3 6,-2.2 -5,-0.3 -3,-0.2 0.942 129.4 26.3 -76.5 -48.0 30.8 -2.0 12.8 125 125 A F T < - 0 0 72 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 -0.376 35.2-129.6 -62.2 139.7 16.2 21.0 21.5 143 143 A A H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.865 109.0 54.9 -58.1 -35.9 15.1 19.6 18.2 144 144 A E H > S+ 0 0 83 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.936 108.7 45.0 -64.1 -48.7 13.5 23.0 17.4 145 145 A L H > S+ 0 0 52 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.869 114.0 50.4 -64.7 -37.4 16.7 24.9 18.0 146 146 A A H X S+ 0 0 3 -4,-2.3 4,-2.0 2,-0.2 3,-0.2 0.943 110.2 48.5 -66.1 -48.1 18.8 22.4 16.0 147 147 A G H X S+ 0 0 23 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.843 107.5 57.5 -61.1 -32.7 16.4 22.5 13.0 148 148 A E H X S+ 0 0 124 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.902 107.2 46.9 -65.5 -40.3 16.5 26.3 13.2 149 149 A R H X S+ 0 0 101 -4,-1.6 4,-2.0 -3,-0.2 -1,-0.2 0.863 111.5 51.9 -68.9 -35.7 20.3 26.2 12.7 150 150 A S H X S+ 0 0 7 -4,-2.0 4,-1.5 -141,-0.2 -2,-0.2 0.888 110.8 47.3 -67.4 -39.9 20.0 23.7 9.8 151 151 A R H X S+ 0 0 144 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.888 112.7 48.9 -69.4 -38.4 17.4 25.9 8.0 152 152 A G H X S+ 0 0 20 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.884 107.0 55.4 -68.3 -36.7 19.6 29.0 8.5 153 153 A R H X S+ 0 0 24 -4,-2.0 4,-0.6 1,-0.2 -1,-0.2 0.899 109.0 48.5 -62.2 -39.3 22.7 27.2 7.2 154 154 A A H < S+ 0 0 22 -4,-1.5 3,-0.4 1,-0.2 6,-0.2 0.851 107.7 54.6 -69.5 -37.1 20.8 26.3 4.0 155 155 A Q H < S+ 0 0 174 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.858 116.0 37.3 -64.8 -37.6 19.5 29.9 3.5 156 156 A R H < S+ 0 0 169 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.396 117.3 51.0 -97.9 2.0 23.0 31.4 3.6 157 157 A D >< - 0 0 73 -4,-0.6 3,-2.2 -3,-0.4 -1,-0.2 -0.812 58.1-164.0-145.4 104.3 24.9 28.7 1.8 158 158 A P G > S+ 0 0 129 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.755 95.3 52.8 -54.8 -31.1 23.9 27.3 -1.6 159 159 A G G 3 S+ 0 0 72 1,-0.2 -5,-0.1 2,-0.0 0, 0.0 0.217 102.3 64.0 -91.8 17.0 26.1 24.2 -1.2 160 160 A R G < + 0 0 115 -3,-2.2 -1,-0.2 -6,-0.2 -4,-0.1 -0.072 65.3 153.7-129.1 33.1 24.5 23.5 2.2 161 161 A A < - 0 0 45 -3,-0.6 -10,-0.1 1,-0.1 -6,-0.0 -0.318 54.3 -97.5 -61.7 146.6 20.9 22.7 1.3 162 162 A R - 0 0 49 -11,-0.1 2,-0.2 4,-0.1 -1,-0.1 -0.256 38.3-138.0 -62.9 152.5 19.3 20.4 3.8 163 163 A D > - 0 0 14 -3,-0.1 4,-1.4 1,-0.0 3,-0.4 -0.545 35.3 -83.1-104.0 176.9 19.1 16.7 3.0 164 164 A N H >> S+ 0 0 84 -112,-2.7 4,-0.6 1,-0.2 3,-0.5 0.863 127.8 48.7 -45.3 -50.4 16.2 14.3 3.5 165 165 A Y H >4 S+ 0 0 27 1,-0.2 3,-0.8 2,-0.2 7,-0.2 0.883 109.6 52.7 -61.8 -39.9 17.0 13.6 7.1 166 166 A E H 34 S+ 0 0 27 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.2 0.731 105.5 54.6 -69.5 -23.1 17.3 17.3 8.0 167 167 A R H << S+ 0 0 133 -4,-1.4 2,-1.1 -3,-0.5 -1,-0.2 0.584 89.8 84.4 -86.2 -11.2 13.9 18.1 6.4 168 168 A D S+ 0 0 45 -2,-1.1 4,-1.7 1,-0.2 -1,-0.2 0.865 82.9 53.2 -57.9 -38.0 11.5 17.2 11.9 170 170 A E H > S+ 0 0 114 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.906 107.1 50.6 -65.9 -41.0 10.0 14.1 13.4 171 171 A L H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.914 108.5 53.3 -62.5 -40.4 13.0 12.0 12.5 172 172 A Q H X S+ 0 0 15 -4,-2.1 4,-1.4 -7,-0.2 -1,-0.2 0.866 110.0 47.7 -63.0 -36.8 15.2 14.6 14.2 173 173 A Q H X S+ 0 0 110 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.923 113.3 46.0 -70.3 -46.7 13.2 14.5 17.4 174 174 A R H X S+ 0 0 60 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.915 110.9 53.9 -62.1 -41.7 13.2 10.7 17.6 175 175 A T H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.866 106.5 53.5 -60.1 -36.8 16.9 10.6 16.8 176 176 A G H X S+ 0 0 27 -4,-1.4 4,-1.9 -5,-0.2 -1,-0.2 0.933 109.1 47.9 -63.5 -45.1 17.4 13.0 19.7 177 177 A A H X S+ 0 0 58 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.841 110.8 50.8 -65.0 -35.7 15.5 10.6 22.1 178 178 A V H >X S+ 0 0 5 -4,-2.3 4,-2.7 2,-0.2 3,-0.6 0.945 107.6 53.7 -68.3 -45.4 17.5 7.6 20.9 179 179 A Y H 3X S+ 0 0 2 -4,-2.4 4,-2.2 1,-0.3 -2,-0.2 0.911 105.6 53.4 -53.6 -45.2 20.8 9.4 21.5 180 180 A A H 3X S+ 0 0 57 -4,-1.9 4,-1.5 1,-0.2 -1,-0.3 0.832 111.2 46.8 -61.3 -31.6 19.7 10.2 25.1 181 181 A E H S+ 0 0 0 -4,-2.7 5,-2.6 1,-0.2 4,-0.9 0.901 109.7 49.1 -56.9 -42.3 22.4 5.4 24.0 183 183 A A H ><5S+ 0 0 14 -4,-2.2 3,-0.8 2,-0.2 8,-0.3 0.926 109.8 48.2 -64.1 -48.9 24.2 7.7 26.4 184 184 A A H 3<5S+ 0 0 95 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.768 113.4 51.2 -62.9 -25.0 22.5 6.5 29.6 185 185 A Q H 3<5S- 0 0 104 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.649 106.5-129.4 -84.8 -20.4 23.2 3.0 28.4 186 186 A G T X<5 - 0 0 33 -4,-0.9 3,-1.4 -3,-0.8 2,-0.2 0.869 35.1-165.7 69.9 35.7 26.9 3.7 27.8 187 187 A W T 3 < - 0 0 15 -5,-2.6 -1,-0.2 1,-0.3 -89,-0.1 -0.376 66.3 -6.9 -60.7 121.7 26.5 2.3 24.3 188 188 A G T 3 S- 0 0 7 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.368 136.7 -29.3 75.6 -5.0 29.9 1.6 22.7 189 189 A G S < S- 0 0 26 -3,-1.4 -55,-0.1 -57,-0.1 -54,-0.1 -0.882 98.7 -32.8 148.2-179.8 31.8 3.2 25.6 190 190 A R E -d 135 0A 157 -56,-0.5 -54,-1.5 -2,-0.3 2,-0.3 -0.401 56.1-153.5 -74.0 144.0 31.4 6.0 28.2 191 191 A W E -d 136 0A 28 -8,-0.3 2,-0.4 -56,-0.2 -54,-0.2 -0.796 11.8-161.6-115.1 160.1 29.3 9.0 27.3 192 192 A L E -d 137 0A 42 -56,-1.9 -54,-2.6 -2,-0.3 2,-0.5 -0.988 12.6-151.7-140.4 122.4 29.2 12.6 28.5 193 193 A V E +d 138 0A 82 -2,-0.4 2,-0.3 -56,-0.2 -54,-0.2 -0.881 24.0 166.2-102.4 126.8 26.2 14.8 27.9 194 194 A V E -d 139 0A 22 -56,-2.2 -54,-2.1 -2,-0.5 2,-0.2 -0.860 21.9-136.1-132.8 167.7 26.7 18.5 27.5 195 195 A G > - 0 0 25 -2,-0.3 3,-1.9 -56,-0.2 -54,-0.1 -0.530 42.1 -80.7-116.0-175.6 24.7 21.5 26.3 196 196 A A T 3 S+ 0 0 84 -56,-0.3 -55,-0.1 1,-0.3 -57,-0.0 0.846 126.3 53.5 -54.1 -37.5 25.3 24.6 24.2 197 197 A D T 3 S+ 0 0 148 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.442 75.2 139.3 -81.4 0.6 27.0 26.4 27.1 198 198 A V < - 0 0 25 -3,-1.9 -4,-0.1 1,-0.1 3,-0.0 -0.164 56.5-121.1 -49.1 132.7 29.6 23.7 27.9 199 199 A D > - 0 0 71 1,-0.1 4,-2.9 2,-0.0 5,-0.2 -0.691 12.4-149.5 -82.1 121.5 33.0 25.2 28.7 200 200 A P H > S+ 0 0 35 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.806 94.2 53.2 -58.6 -35.5 35.7 23.9 26.3 201 201 A G H > S+ 0 0 44 2,-0.2 4,-0.7 1,-0.1 5,-0.1 0.961 115.4 36.8 -67.6 -53.5 38.4 24.2 28.9 202 202 A R H >> S+ 0 0 164 2,-0.2 4,-1.8 1,-0.2 3,-1.5 0.952 115.8 55.1 -63.6 -49.2 36.7 22.1 31.6 203 203 A L H >X S+ 0 0 7 -4,-2.9 4,-1.9 1,-0.3 3,-0.6 0.918 107.4 49.5 -49.7 -50.2 35.2 19.7 29.0 204 204 A A H 3X S+ 0 0 9 -4,-2.0 4,-1.4 1,-0.3 -1,-0.3 0.697 108.1 55.6 -63.3 -19.8 38.7 19.0 27.7 205 205 A A H << S+ 0 0 72 -3,-1.5 -1,-0.3 -4,-0.7 -2,-0.2 0.776 105.7 50.8 -81.7 -29.8 39.8 18.4 31.3 206 206 A T H << S+ 0 0 76 -4,-1.8 -2,-0.2 -3,-0.6 -1,-0.2 0.865 119.2 36.9 -73.6 -35.9 37.2 15.8 31.7 207 207 A L H < 0 0 0 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.709 360.0 360.0 -88.7 -23.3 38.3 14.1 28.5 208 208 A A < 0 0 72 -4,-1.4 -3,-0.1 -5,-0.2 -118,-0.0 0.060 360.0 360.0 -30.5 360.0 42.1 14.7 28.9