==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 22-JUL-06 2IYV . COMPND 2 MOLECULE: SHIKIMATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.D.HARTMANN,G.P.BOURENKOV,A.OBERSCHALL,N.STRIZHOV, . 179 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10157.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 119 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 9.5 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 . 6 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 41.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.2 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 1 2 1 2 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 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 2 A A 0 0 60 0, 0.0 68,-0.1 0, 0.0 67,-0.1 0.000 360.0 360.0 360.0 149.4 12.8 21.1 1.9 2 3 A P - 0 0 8 0, 0.0 93,-0.5 0, 0.0 71,-0.2 -0.237 360.0-137.7 -59.5 143.9 16.5 20.3 1.8 3 4 A K S S- 0 0 83 70,-1.8 2,-0.3 69,-0.4 71,-0.2 0.848 92.8 -0.5 -62.4 -32.3 18.7 21.3 4.8 4 5 A A E -a 74 0A 0 69,-1.2 71,-2.4 2,-0.0 2,-0.5 -0.955 59.6-152.2-157.5 141.3 21.2 22.5 2.2 5 6 A V E -ab 75 96A 0 90,-2.4 92,-3.0 -2,-0.3 2,-0.4 -0.980 23.8-147.6-108.9 123.7 21.4 22.6 -1.6 6 7 A L E +ab 76 97A 0 69,-2.8 71,-2.5 -2,-0.5 2,-0.3 -0.792 20.9 173.7 -98.2 130.2 25.1 22.5 -2.8 7 8 A V E + b 0 98A 0 90,-2.5 92,-2.7 -2,-0.4 2,-0.2 -0.937 17.5 107.5-130.2 154.0 26.1 24.3 -5.9 8 9 A G - 0 0 0 -2,-0.3 92,-0.1 69,-0.2 3,-0.1 -0.847 59.5 -60.7 157.3 172.6 29.5 24.9 -7.5 9 10 A L S > S- 0 0 1 90,-0.5 3,-2.1 -2,-0.2 5,-0.3 -0.101 71.6 -69.4 -72.0 167.7 32.0 24.2 -10.3 10 11 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.2 0, 0.0 100,-0.1 -0.374 125.0 19.6 -59.6 133.6 33.4 20.7 -11.1 11 12 A G T 3 S+ 0 0 25 98,-0.1 -2,-0.1 -3,-0.1 96,-0.0 0.341 87.1 116.9 87.9 -6.8 35.8 19.8 -8.3 12 13 A S S < S- 0 0 1 -3,-2.1 -3,-0.1 87,-0.1 -5,-0.1 0.763 93.2 -98.3 -68.2 -20.9 34.3 22.2 -5.8 13 14 A G S >>S+ 0 0 12 -4,-0.3 4,-3.1 -5,-0.1 5,-0.7 0.602 74.4 142.2 116.5 18.4 33.3 19.4 -3.6 14 15 A K H >5S+ 0 0 28 -5,-0.3 4,-1.5 1,-0.2 5,-0.2 0.923 84.3 36.8 -54.6 -45.0 29.6 18.7 -4.3 15 16 A S H >5S+ 0 0 86 2,-0.2 4,-2.3 3,-0.2 -1,-0.2 0.941 123.3 41.9 -70.5 -50.4 30.0 14.9 -4.0 16 17 A T H >5S+ 0 0 53 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.940 121.6 39.3 -66.6 -49.7 32.6 15.0 -1.2 17 18 A I H X5S+ 0 0 5 -4,-3.1 4,-3.0 2,-0.2 5,-0.4 0.892 112.9 57.9 -68.7 -39.3 30.9 17.7 0.9 18 19 A G H XS+ 0 0 6 -4,-2.3 5,-2.0 -5,-0.4 4,-1.3 0.904 112.2 49.1 -61.5 -38.3 24.8 14.4 5.0 23 24 A K H <5S+ 0 0 153 -4,-2.3 3,-0.2 -5,-0.2 -2,-0.2 0.926 111.1 48.7 -64.1 -43.8 26.7 12.1 7.3 24 25 A A H <5S+ 0 0 58 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.855 118.5 39.5 -65.6 -35.9 27.2 14.9 9.9 25 26 A L H <5S- 0 0 62 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.604 105.8-126.6 -85.3 -14.5 23.5 15.9 9.8 26 27 A G T <5 + 0 0 68 -4,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.922 65.9 127.0 61.3 49.4 22.2 12.3 9.6 27 28 A V < - 0 0 43 -5,-2.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.835 63.0 -87.3-129.3 167.4 20.1 13.0 6.5 28 29 A G - 0 0 40 -2,-0.3 46,-2.8 -3,-0.1 2,-0.5 -0.349 32.9-140.6 -74.8 155.0 19.7 11.7 3.0 29 30 A L E +c 74 0A 71 44,-0.2 2,-0.4 -2,-0.1 46,-0.2 -0.981 19.1 178.7-120.5 126.5 21.8 12.7 0.0 30 31 A L E -c 75 0A 49 44,-2.2 46,-2.6 -2,-0.5 2,-0.5 -0.993 11.1-161.6-126.3 132.0 20.4 13.3 -3.4 31 32 A D E > -c 76 0A 39 -2,-0.4 4,-2.6 44,-0.2 46,-0.2 -0.959 16.5-141.8-111.3 131.4 22.3 14.4 -6.5 32 33 A T H > S+ 0 0 0 44,-2.7 4,-2.1 -2,-0.5 45,-0.1 0.790 98.8 53.3 -70.0 -30.0 20.3 15.7 -9.3 33 34 A D H > S+ 0 0 56 43,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.927 112.6 45.7 -67.5 -41.7 22.4 14.2 -12.2 34 35 A V H > S+ 0 0 73 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.952 111.7 52.9 -62.6 -46.7 22.0 10.8 -10.5 35 36 A A H X S+ 0 0 13 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.866 105.3 54.8 -60.0 -33.5 18.3 11.5 -10.0 36 37 A I H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 6,-0.4 0.937 111.1 43.6 -64.4 -46.2 17.8 12.4 -13.7 37 38 A E H X S+ 0 0 81 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.906 114.7 50.7 -65.0 -39.4 19.3 9.0 -14.8 38 39 A Q H < S+ 0 0 141 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.788 114.6 43.3 -66.0 -31.4 17.2 7.2 -12.1 39 40 A R H < S+ 0 0 202 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.668 126.4 28.7 -89.5 -22.0 14.0 8.9 -13.3 40 41 A T H < S- 0 0 45 -4,-1.6 -2,-0.2 2,-0.2 -3,-0.2 0.617 87.6-133.7-111.4 -24.4 14.5 8.6 -17.0 41 42 A G S < S+ 0 0 72 -4,-2.3 2,-0.4 -5,-0.3 -4,-0.1 0.684 73.5 112.1 67.1 20.5 16.6 5.4 -17.5 42 43 A R S S- 0 0 78 -6,-0.4 -1,-0.3 -5,-0.2 -2,-0.2 -0.950 71.3-116.8-121.8 140.0 18.7 7.5 -19.9 43 44 A S > - 0 0 40 -2,-0.4 4,-2.1 1,-0.1 5,-0.2 -0.412 25.9-116.2 -69.3 154.9 22.3 8.6 -19.4 44 45 A I H > S+ 0 0 35 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.922 118.2 52.3 -55.3 -45.9 23.0 12.3 -19.2 45 46 A A H > S+ 0 0 66 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.886 108.1 51.1 -59.0 -41.3 25.1 12.0 -22.3 46 47 A D H > S+ 0 0 93 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.868 108.2 51.0 -66.7 -38.7 22.2 10.3 -24.2 47 48 A I H X>S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.9 0.952 113.0 45.3 -63.6 -48.0 19.7 13.0 -23.3 48 49 A F H X5S+ 0 0 65 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.907 116.9 45.3 -58.8 -46.1 22.0 15.8 -24.5 49 50 A A H <5S+ 0 0 86 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.888 123.7 32.3 -66.6 -37.8 22.9 13.9 -27.7 50 51 A T H <5S+ 0 0 105 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.912 134.0 22.5 -89.9 -44.4 19.4 12.9 -28.6 51 52 A D H <5S- 0 0 62 -4,-2.7 4,-0.4 -5,-0.3 -3,-0.2 0.627 103.5-122.2-101.1 -23.1 17.2 15.7 -27.2 52 53 A G X< - 0 0 28 -4,-0.9 4,-2.1 -5,-0.9 3,-0.2 -0.057 34.7 -70.3 91.8 164.4 19.6 18.6 -27.0 53 54 A E H > S+ 0 0 95 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.883 127.3 57.7 -62.6 -37.9 20.7 20.9 -24.2 54 55 A Q H > S+ 0 0 155 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.915 109.4 43.6 -63.7 -41.3 17.3 22.7 -23.9 55 56 A E H > S+ 0 0 57 -4,-0.4 4,-2.5 -3,-0.2 5,-0.2 0.867 111.4 54.9 -71.4 -34.2 15.4 19.4 -23.3 56 57 A F H X S+ 0 0 3 -4,-2.1 4,-2.9 1,-0.2 -2,-0.2 0.954 109.0 48.3 -55.8 -46.9 18.1 18.3 -20.9 57 58 A R H X S+ 0 0 17 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.852 109.1 53.8 -64.8 -35.6 17.5 21.5 -19.0 58 59 A R H X S+ 0 0 119 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.951 112.2 42.8 -59.4 -52.3 13.8 20.9 -19.1 59 60 A I H X S+ 0 0 10 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.931 114.5 52.0 -62.2 -44.6 14.1 17.4 -17.5 60 61 A E H X S+ 0 0 0 -4,-2.9 4,-2.9 -5,-0.2 5,-0.2 0.914 107.3 51.6 -58.4 -45.0 16.7 18.7 -15.1 61 62 A E H X S+ 0 0 45 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.915 109.8 49.8 -60.7 -41.7 14.4 21.6 -13.9 62 63 A D H X S+ 0 0 85 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.928 113.2 46.7 -63.5 -39.6 11.5 19.1 -13.3 63 64 A V H X S+ 0 0 17 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.921 112.8 48.8 -68.8 -40.4 13.8 16.8 -11.3 64 65 A V H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.931 110.6 50.8 -65.3 -43.7 15.2 19.8 -9.3 65 66 A R H X S+ 0 0 105 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.921 110.7 49.3 -65.0 -38.0 11.8 21.1 -8.5 66 67 A A H X S+ 0 0 47 -4,-2.2 4,-2.5 -5,-0.2 5,-0.3 0.916 112.7 47.0 -61.7 -46.1 10.6 17.7 -7.3 67 68 A A H X S+ 0 0 7 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.891 108.3 54.6 -66.6 -39.2 13.7 17.3 -5.1 68 69 A L H < S+ 0 0 7 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.837 116.8 39.1 -62.2 -33.2 13.3 20.8 -3.6 69 70 A A H < S+ 0 0 70 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.855 127.1 30.1 -79.3 -39.7 9.8 19.9 -2.7 70 71 A D H < S+ 0 0 129 -4,-2.5 2,-0.3 -5,-0.1 -3,-0.2 0.691 98.8 83.1-102.1 -23.3 10.2 16.4 -1.5 71 72 A H < - 0 0 33 -4,-2.5 4,-0.1 -5,-0.3 -41,-0.0 -0.701 43.0-176.3 -96.2 137.4 13.7 15.9 -0.1 72 73 A D + 0 0 99 -2,-0.3 -69,-0.4 -70,-0.1 -1,-0.1 0.417 66.1 57.4-107.9 -0.6 14.6 16.9 3.5 73 74 A G S S- 0 0 2 -71,-0.2 -70,-1.8 1,-0.2 -69,-1.2 0.303 103.2 -36.7-105.9-135.3 18.3 16.2 3.4 74 75 A V E -ac 4 29A 0 -46,-2.8 -44,-2.2 -72,-0.2 2,-0.4 -0.835 51.3-166.2 -96.8 137.4 21.3 17.4 1.3 75 76 A L E -ac 5 30A 0 -71,-2.4 -69,-2.8 -2,-0.4 2,-0.5 -0.989 3.7-160.7-121.6 125.7 20.8 18.1 -2.4 76 77 A S E -ac 6 31A 3 -46,-2.6 -44,-2.7 -2,-0.4 2,-0.4 -0.928 14.3-143.1-107.0 134.1 23.6 18.6 -4.8 77 78 A L - 0 0 2 -71,-2.5 -69,-0.2 -2,-0.5 -63,-0.1 -0.795 18.9-110.6 -98.4 136.6 22.9 20.3 -8.1 78 79 A G > - 0 0 4 -2,-0.4 3,-1.7 1,-0.1 4,-0.4 -0.266 40.7-107.6 -53.4 146.8 24.4 19.4 -11.5 79 80 A G T 3 S+ 0 0 25 1,-0.3 3,-0.3 2,-0.1 -1,-0.1 0.742 113.3 44.2 -55.3 -34.6 26.6 22.2 -12.6 80 81 A G T > S+ 0 0 6 1,-0.2 3,-2.1 2,-0.1 4,-0.3 0.463 81.6 96.8 -95.8 -0.5 24.4 23.7 -15.3 81 82 A A G X S+ 0 0 0 -3,-1.7 3,-2.1 1,-0.3 6,-0.3 0.892 78.1 61.6 -57.8 -38.1 21.1 23.6 -13.5 82 83 A V G 3 S+ 0 0 1 -4,-0.4 -1,-0.3 -3,-0.3 6,-0.1 0.589 85.5 76.0 -68.6 -9.3 21.5 27.3 -12.5 83 84 A T G < S+ 0 0 43 -3,-2.1 -1,-0.3 4,-0.1 -2,-0.2 0.681 80.0 85.8 -71.9 -17.1 21.5 28.3 -16.2 84 85 A S S X> S- 0 0 9 -3,-2.1 4,-2.1 -4,-0.3 3,-0.7 -0.758 73.0-149.7 -86.1 121.9 17.8 27.7 -16.2 85 86 A P H 3> S+ 0 0 91 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.868 99.8 56.9 -55.0 -37.0 15.8 30.7 -15.1 86 87 A G H 3> S+ 0 0 15 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.831 105.1 49.9 -65.0 -33.0 13.2 28.3 -13.7 87 88 A V H <> S+ 0 0 0 -3,-0.7 4,-2.2 -6,-0.3 -1,-0.2 0.929 109.9 50.9 -68.0 -44.2 15.7 26.6 -11.5 88 89 A R H X S+ 0 0 76 -4,-2.1 4,-0.9 -7,-0.2 -2,-0.2 0.913 112.3 47.7 -60.4 -38.9 16.9 29.9 -10.1 89 90 A A H >< S+ 0 0 65 -4,-2.4 3,-0.7 -5,-0.2 -1,-0.2 0.940 111.1 50.6 -64.1 -44.8 13.3 30.8 -9.4 90 91 A A H 3< S+ 0 0 15 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.829 105.8 56.4 -63.2 -34.7 12.7 27.4 -7.7 91 92 A L H >< S+ 0 0 3 -4,-2.2 3,-2.8 -5,-0.1 -1,-0.2 0.763 77.7 114.4 -68.9 -27.3 15.8 27.8 -5.5 92 93 A A T << S+ 0 0 81 -4,-0.9 3,-0.1 -3,-0.7 50,-0.0 -0.276 81.4 21.7 -55.5 122.4 14.6 31.1 -4.0 93 94 A G T 3 S+ 0 0 85 1,-0.5 -1,-0.3 -2,-0.0 2,-0.1 0.064 101.9 108.7 106.1 -22.0 13.9 30.6 -0.3 94 95 A H S < S- 0 0 38 -3,-2.8 2,-0.7 -4,-0.1 -1,-0.5 -0.374 81.4-101.3 -79.8 163.3 16.1 27.5 0.0 95 96 A T - 0 0 50 -93,-0.5 -90,-2.4 -3,-0.1 2,-0.5 -0.825 45.9-174.9 -85.3 111.3 19.4 27.2 1.8 96 97 A V E -b 5 0A 0 -2,-0.7 48,-3.1 -92,-0.2 49,-1.8 -0.965 9.8-162.9-121.5 113.0 21.9 27.3 -1.1 97 98 A V E -bd 6 145A 0 -92,-3.0 -90,-2.5 -2,-0.5 2,-0.7 -0.875 6.0-154.8-102.6 116.8 25.6 26.7 -0.3 98 99 A Y E -bd 7 146A 9 47,-2.9 49,-2.7 -2,-0.6 2,-0.9 -0.836 5.5-152.2 -94.9 112.1 28.0 27.8 -3.0 99 100 A L E - d 0 147A 1 -92,-2.7 -90,-0.5 -2,-0.7 2,-0.3 -0.796 20.5-151.8 -84.1 107.5 31.2 25.9 -2.7 100 101 A E E + d 0 148A 34 47,-2.8 49,-2.5 -2,-0.9 2,-0.3 -0.605 22.4 165.9 -88.8 143.2 33.8 28.3 -4.2 101 102 A I - 0 0 7 -2,-0.3 2,-0.1 47,-0.2 -92,-0.1 -0.987 32.8-115.2-150.6 150.3 36.9 27.2 -6.0 102 103 A S > - 0 0 45 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.435 32.5-111.7 -77.5 162.7 39.6 28.9 -8.2 103 104 A A H > S+ 0 0 27 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.926 117.2 49.4 -60.0 -46.1 40.1 27.8 -11.8 104 105 A A H > S+ 0 0 77 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.912 113.7 45.6 -65.4 -39.1 43.5 26.3 -11.1 105 106 A E H > S+ 0 0 37 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.878 112.2 51.3 -69.8 -36.5 42.2 24.3 -8.1 106 107 A G H X S+ 0 0 0 -4,-2.4 4,-0.8 2,-0.2 -2,-0.2 0.916 110.7 48.6 -66.3 -41.2 39.1 23.1 -10.0 107 108 A V H ><>S+ 0 0 12 -4,-2.5 5,-2.7 -5,-0.2 3,-0.9 0.948 113.5 47.3 -60.8 -49.9 41.3 21.9 -12.8 108 109 A R H ><5S+ 0 0 153 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.937 111.0 50.7 -57.4 -46.8 43.6 20.1 -10.3 109 110 A R H 3<5S+ 0 0 76 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.580 108.9 52.7 -73.5 -7.8 40.7 18.5 -8.4 110 111 A T T <<5S- 0 0 45 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.124 135.6 -74.1-115.3 20.1 39.2 17.2 -11.7 111 112 A G T < 5S- 0 0 76 -3,-1.5 -3,-0.2 -5,-0.0 -2,-0.1 0.404 74.0 -93.2 112.5 1.5 42.3 15.4 -13.0 112 113 A G < - 0 0 24 -5,-2.7 -4,-0.1 -6,-0.2 2,-0.0 -0.220 57.0 -44.7 90.2 177.2 44.6 18.2 -14.2 113 114 A N - 0 0 79 11,-0.1 2,-0.3 1,-0.1 3,-0.1 -0.214 53.3-134.0 -76.6 170.2 45.2 19.9 -17.5 114 115 A T - 0 0 72 1,-0.1 11,-0.2 -2,-0.0 10,-0.1 -0.762 31.9 -74.8-120.2 168.5 45.6 18.2 -20.9 115 116 A V - 0 0 119 -2,-0.3 9,-0.2 8,-0.1 -1,-0.1 -0.266 42.4-128.0 -53.8 147.6 47.8 18.4 -23.9 116 117 A R - 0 0 87 1,-0.1 7,-0.1 7,-0.1 -1,-0.1 -0.909 19.5-164.2-103.2 100.4 47.2 21.5 -26.0 117 118 A P S S+ 0 0 106 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.815 76.0 27.0 -55.7 -39.4 46.8 20.0 -29.6 118 119 A L S > S- 0 0 123 4,-0.3 3,-2.4 1,-0.1 0, 0.0 -0.997 70.8-139.2-127.7 135.2 47.3 23.3 -31.3 119 120 A L T 3 S+ 0 0 167 -2,-0.4 -1,-0.1 1,-0.3 0, 0.0 0.835 109.4 52.3 -58.5 -33.7 49.3 26.3 -30.0 120 121 A A T 3 S+ 0 0 107 -3,-0.1 -1,-0.3 2,-0.0 -4,-0.0 0.410 107.1 68.2 -80.9 -2.0 46.5 28.5 -31.4 121 122 A G S < S- 0 0 17 -3,-2.4 2,-0.1 1,-0.1 -5,-0.0 -0.558 84.8 -88.0-115.2 177.8 43.8 26.5 -29.6 122 123 A P - 0 0 69 0, 0.0 -4,-0.3 0, 0.0 2,-0.2 -0.328 23.9-152.4 -79.9 164.9 42.6 25.8 -26.0 123 124 A D > - 0 0 14 -7,-0.1 4,-1.9 -6,-0.1 3,-0.3 -0.674 43.7 -89.2-116.3-180.0 43.6 23.2 -23.4 124 125 A R H > S+ 0 0 71 -9,-0.2 4,-2.6 1,-0.2 5,-0.2 0.890 125.5 57.9 -57.9 -41.3 41.3 21.8 -20.6 125 126 A A H > S+ 0 0 32 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.894 106.5 48.1 -59.3 -39.5 42.4 24.6 -18.3 126 127 A E H > S+ 0 0 72 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.894 110.2 51.2 -70.9 -38.7 41.1 27.2 -20.7 127 128 A K H X S+ 0 0 141 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.909 110.3 50.9 -62.7 -39.2 37.8 25.4 -21.2 128 129 A Y H X S+ 0 0 10 -4,-2.6 4,-3.1 1,-0.2 -2,-0.2 0.911 106.1 54.4 -64.7 -40.9 37.5 25.3 -17.4 129 130 A R H X S+ 0 0 172 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.879 108.1 50.1 -59.7 -40.4 38.2 29.0 -17.1 130 131 A A H X S+ 0 0 53 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.897 110.0 50.0 -65.0 -43.5 35.3 29.7 -19.6 131 132 A L H X S+ 0 0 46 -4,-2.1 4,-2.7 1,-0.2 5,-0.3 0.939 110.9 49.8 -58.9 -48.6 33.0 27.5 -17.6 132 133 A M H X S+ 0 0 49 -4,-3.1 4,-2.6 1,-0.2 -2,-0.2 0.915 108.3 53.1 -55.6 -45.9 33.9 29.3 -14.4 133 134 A A H < S+ 0 0 71 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.830 116.0 39.0 -59.9 -36.2 33.3 32.7 -16.1 134 135 A K H < S+ 0 0 134 -4,-1.7 4,-0.4 -3,-0.3 -1,-0.2 0.828 124.7 36.1 -81.7 -38.0 29.8 31.7 -17.2 135 136 A R H >X S+ 0 0 30 -4,-2.7 4,-2.1 -5,-0.2 3,-0.9 0.850 100.8 68.1 -88.3 -43.1 28.7 29.8 -14.1 136 137 A A H 3X S+ 0 0 15 -4,-2.6 4,-2.4 -5,-0.3 5,-0.2 0.855 97.1 54.4 -55.1 -40.1 30.3 31.6 -11.1 137 138 A P H 3> S+ 0 0 71 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.871 110.0 49.0 -61.0 -31.5 28.1 34.7 -11.4 138 139 A L H <> S+ 0 0 36 -3,-0.9 4,-2.1 -4,-0.4 -2,-0.2 0.879 109.7 49.9 -74.4 -38.3 25.0 32.5 -11.3 139 140 A Y H X S+ 0 0 4 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.900 110.3 51.5 -65.8 -40.5 26.1 30.6 -8.3 140 141 A R H < S+ 0 0 142 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.903 109.1 51.9 -60.2 -41.4 26.8 33.9 -6.6 141 142 A R H < S+ 0 0 200 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.918 115.3 38.9 -59.8 -45.9 23.3 35.1 -7.5 142 143 A V H < S+ 0 0 21 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.627 93.9 109.4 -84.2 -14.0 21.5 32.0 -6.0 143 144 A A < + 0 0 21 -4,-1.4 -46,-0.2 -5,-0.2 3,-0.1 -0.260 38.1 179.1 -68.4 151.0 23.6 31.5 -3.0 144 145 A T S S+ 0 0 92 -48,-3.1 2,-0.3 1,-0.4 -47,-0.2 0.467 84.1 26.6-114.9 -13.2 22.6 32.1 0.6 145 146 A M E -d 97 0A 21 -49,-1.8 -47,-2.9 2,-0.0 2,-0.4 -0.977 68.9-160.7-145.0 136.8 26.0 31.0 2.0 146 147 A R E -d 98 0A 110 -2,-0.3 2,-0.4 -49,-0.2 -47,-0.2 -0.972 7.9-173.2-121.4 133.0 29.4 31.0 0.2 147 148 A V E -d 99 0A 0 -49,-2.7 -47,-2.8 -2,-0.4 2,-0.6 -0.984 20.5-137.1-130.5 120.8 32.3 28.9 1.4 148 149 A D E +d 100 0A 66 -2,-0.4 3,-0.2 -49,-0.2 -47,-0.2 -0.649 21.6 178.9 -76.5 119.0 35.8 29.1 -0.0 149 150 A T + 0 0 3 -49,-2.5 3,-0.3 -2,-0.6 -1,-0.1 0.388 57.1 93.7-101.2 0.7 37.1 25.6 -0.5 150 151 A N S S+ 0 0 47 -50,-0.2 -1,-0.2 1,-0.2 -49,-0.1 0.866 104.0 17.4 -61.3 -38.7 40.5 26.4 -1.9 151 152 A R S S+ 0 0 237 -3,-0.2 2,-0.5 2,-0.1 -1,-0.2 0.125 109.6 86.2-125.2 17.1 42.3 26.3 1.5 152 153 A R S S- 0 0 86 -3,-0.3 5,-0.0 -4,-0.0 0, 0.0 -0.990 70.6-135.4-112.5 131.1 39.9 24.4 3.6 153 154 A N > - 0 0 105 -2,-0.5 4,-2.4 1,-0.1 3,-0.3 -0.230 38.5 -93.5 -70.0 165.9 39.9 20.6 3.7 154 155 A P H > S+ 0 0 48 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.881 126.3 52.0 -53.4 -42.2 36.6 18.8 3.5 155 156 A G H > S+ 0 0 12 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.899 110.8 48.1 -60.0 -41.3 36.2 18.5 7.3 156 157 A A H > S+ 0 0 22 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.874 110.2 52.1 -66.1 -39.1 36.8 22.3 7.6 157 158 A V H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.941 111.3 47.0 -59.8 -47.7 34.3 23.0 4.9 158 159 A V H X S+ 0 0 10 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.924 111.3 50.5 -63.4 -44.2 31.7 20.9 6.6 159 160 A R H X S+ 0 0 155 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.905 110.1 51.4 -59.7 -39.5 32.4 22.5 10.0 160 161 A H H < S+ 0 0 28 -4,-2.2 4,-0.3 2,-0.2 -2,-0.2 0.927 113.2 44.0 -63.1 -45.8 32.0 25.9 8.4 161 162 A I H >< S+ 0 0 0 -4,-2.4 3,-2.1 1,-0.2 -2,-0.2 0.950 112.1 53.0 -64.3 -47.6 28.6 25.0 6.8 162 163 A L H >< S+ 0 0 52 -4,-3.0 3,-1.5 1,-0.3 -1,-0.2 0.863 102.6 58.5 -56.0 -40.0 27.4 23.4 10.0 163 164 A S T 3< S+ 0 0 69 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.560 112.7 40.6 -64.4 -12.1 28.2 26.5 12.0 164 165 A R T < S+ 0 0 138 -3,-2.1 -1,-0.3 -4,-0.3 -2,-0.2 0.168 110.8 56.3-121.3 12.6 25.8 28.4 9.7 165 166 A L S < S+ 0 0 29 -3,-1.5 -2,-0.1 -4,-0.2 -3,-0.1 0.023 73.1 147.4-129.0 18.6 23.0 25.8 9.4 166 167 A Q - 0 0 155 -4,-0.1 -3,-0.1 -3,-0.1 -4,-0.0 -0.218 32.4-156.4 -69.0 152.9 22.2 25.3 13.1 167 168 A V - 0 0 125 2,-0.0 2,-0.1 0, 0.0 -1,-0.1 -0.917 8.1-145.7-131.2 104.7 18.6 24.5 14.2 168 169 A P - 0 0 109 0, 0.0 3,-0.0 0, 0.0 0, 0.0 -0.445 23.6-122.4 -67.3 144.8 17.6 25.4 17.7 169 170 A S > - 0 0 58 1,-0.1 3,-1.7 -2,-0.1 4,-0.2 -0.791 7.8-150.7 -89.8 127.6 15.1 22.8 19.1 170 171 A P T 3 S+ 0 0 140 0, 0.0 3,-0.3 0, 0.0 4,-0.2 0.773 101.0 54.1 -67.8 -20.3 11.8 24.4 20.2 171 172 A S T 3> S+ 0 0 53 1,-0.2 4,-2.1 2,-0.1 -2,-0.0 0.233 76.2 110.1 -94.5 13.2 11.6 21.5 22.8 172 173 A E H <> S+ 0 0 123 -3,-1.7 4,-1.7 1,-0.2 -1,-0.2 0.903 76.7 47.2 -52.6 -54.1 15.1 22.3 24.3 173 174 A A H > S+ 0 0 62 -3,-0.3 4,-1.0 -4,-0.2 -1,-0.2 0.933 112.0 49.1 -58.6 -49.1 13.8 23.6 27.6 174 175 A A H > S+ 0 0 32 -4,-0.2 4,-0.6 1,-0.2 3,-0.5 0.873 105.3 59.1 -62.5 -33.4 11.4 20.7 28.2 175 176 A T H >< S+ 0 0 72 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.922 105.0 49.9 -63.1 -40.1 14.2 18.1 27.3 176 177 A L H 3< S+ 0 0 148 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.772 109.5 54.3 -63.8 -25.7 16.3 19.5 30.2 177 178 A E H 3< 0 0 139 -4,-1.0 -1,-0.2 -3,-0.5 -2,-0.2 0.453 360.0 360.0 -91.4 -5.5 13.3 19.2 32.6 178 179 A H << 0 0 160 -3,-0.9 -3,-0.1 -4,-0.6 -4,-0.0 0.029 360.0 360.0-135.2 360.0 12.3 15.6 32.2 179 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 180 183 A H 0 0 179 0, 0.0 -5,-0.1 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 360.0 11.9 13.1 27.7