==== 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 2IYU . COMPND 2 MOLECULE: SHIKIMATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.D.HARTMANN,G.P.BOURENKOV,A.OBERSCHALL,N.STRIZHOV, . 167 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9206.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 118 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 10.8 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 . 9 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 43.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.2 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 2 1 2 0 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 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 56 0, 0.0 68,-0.1 0, 0.0 67,-0.1 0.000 360.0 360.0 360.0 160.3 12.3 13.2 12.3 2 3 A P - 0 0 6 0, 0.0 93,-0.5 0, 0.0 71,-0.2 -0.281 360.0-141.2 -57.3 142.6 12.9 11.2 15.5 3 4 A K S S+ 0 0 84 70,-2.1 2,-0.3 69,-0.4 71,-0.2 0.897 91.8 1.7 -62.8 -40.3 12.0 7.5 15.5 4 5 A A E -a 74 0A 0 69,-1.1 71,-2.6 90,-0.0 2,-0.6 -0.981 59.8-154.8-147.5 140.3 10.8 8.2 19.0 5 6 A V E -ab 75 96A 0 90,-2.8 92,-3.4 -2,-0.3 2,-0.4 -0.971 23.3-151.0-109.3 121.6 10.6 11.1 21.3 6 7 A L E +ab 76 97A 0 69,-2.9 71,-2.3 -2,-0.6 2,-0.3 -0.767 19.5 171.5 -98.0 133.1 10.6 10.0 25.0 7 8 A V E + b 0 98A 0 90,-2.4 92,-3.0 -2,-0.4 2,-0.3 -0.923 15.8 115.3-132.7 154.5 8.8 11.9 27.7 8 9 A G E - b 0 99A 0 -2,-0.3 92,-0.1 69,-0.3 3,-0.1 -0.862 57.1 -68.7 162.6 169.8 8.2 11.2 31.3 9 10 A L > - 0 0 0 90,-0.5 3,-1.8 -2,-0.3 4,-0.3 -0.135 69.5 -69.8 -66.5 171.6 8.8 12.1 34.9 10 11 A P T 3 S+ 0 0 53 0, 0.0 -1,-0.2 0, 0.0 100,-0.2 -0.441 125.8 25.4 -59.8 137.9 12.1 11.8 36.7 11 12 A G T 3 S+ 0 0 22 98,-0.2 -2,-0.1 -2,-0.1 96,-0.0 0.224 87.9 110.0 92.8 -15.0 12.8 8.0 37.2 12 13 A S S < S- 0 0 1 -3,-1.8 -3,-0.1 87,-0.1 88,-0.0 0.801 93.2-107.4 -69.6 -26.6 10.7 7.0 34.3 13 14 A G > + 0 0 14 -4,-0.3 4,-3.7 -5,-0.1 5,-0.5 0.672 67.4 146.1 115.1 27.2 13.8 6.0 32.4 14 15 A K H > S+ 0 0 31 -5,-0.3 4,-1.6 2,-0.2 5,-0.2 0.883 84.5 39.4 -60.6 -45.4 14.4 8.6 29.6 15 16 A S H > S+ 0 0 73 3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.958 121.7 42.4 -66.4 -52.0 18.1 8.2 30.0 16 17 A T H > S+ 0 0 56 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.904 122.3 36.7 -64.6 -48.5 18.1 4.5 30.5 17 18 A I H X S+ 0 0 5 -4,-3.7 4,-2.9 2,-0.2 5,-0.3 0.854 112.4 60.5 -75.9 -36.5 15.5 3.6 27.8 18 19 A G H X S+ 0 0 0 -4,-1.6 4,-2.2 -5,-0.5 5,-0.2 0.947 109.8 43.8 -47.9 -52.5 16.8 6.4 25.5 19 20 A R H X S+ 0 0 147 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.956 117.3 42.0 -58.7 -56.8 20.2 4.6 25.5 20 21 A R H X S+ 0 0 98 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.873 115.4 50.6 -62.5 -41.1 18.9 1.0 25.1 21 22 A L H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 5,-0.2 0.937 111.5 47.8 -63.6 -44.2 16.3 2.0 22.5 22 23 A A H X>S+ 0 0 7 -4,-2.2 5,-2.3 -5,-0.3 4,-1.3 0.888 113.8 49.0 -64.9 -38.3 19.0 3.9 20.4 23 24 A K H <5S+ 0 0 152 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.923 111.3 47.5 -65.4 -43.3 21.3 0.9 20.7 24 25 A A H <5S+ 0 0 59 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.900 119.7 39.0 -71.6 -34.5 18.7 -1.6 19.7 25 26 A L H <5S- 0 0 60 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.618 106.0-128.3 -82.2 -21.5 17.6 0.5 16.6 26 27 A G T <5 + 0 0 64 -4,-1.3 2,-0.3 -5,-0.2 -3,-0.2 0.971 64.2 128.9 64.2 60.3 21.2 1.5 15.9 27 28 A V < - 0 0 49 -5,-2.3 -1,-0.2 -6,-0.1 -2,-0.1 -0.860 62.8 -88.3-138.7 163.7 20.3 5.3 15.8 28 29 A G - 0 0 44 -2,-0.3 46,-2.4 1,-0.0 2,-0.5 -0.400 33.5-137.5 -77.2 153.0 21.8 8.4 17.5 29 30 A L E -c 74 0A 81 44,-0.2 2,-0.5 -2,-0.1 46,-0.2 -0.963 18.3-174.0-113.5 124.3 20.6 9.6 20.8 30 31 A L E -c 75 0A 46 44,-2.3 46,-3.0 -2,-0.5 2,-0.5 -0.989 6.7-164.2-123.7 121.7 20.0 13.3 21.5 31 32 A D E > -c 76 0A 42 -2,-0.5 4,-2.9 44,-0.2 5,-0.2 -0.950 14.6-146.2-101.0 121.9 19.1 14.6 25.0 32 33 A T H > S+ 0 0 0 44,-2.6 4,-1.8 -2,-0.5 45,-0.1 0.803 98.1 52.7 -66.2 -33.0 17.6 18.2 24.9 33 34 A D H > S+ 0 0 59 43,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.951 113.0 44.5 -60.4 -46.9 19.2 19.1 28.3 34 35 A V H > S+ 0 0 67 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.945 112.8 52.8 -62.6 -44.0 22.6 18.0 27.1 35 36 A A H X S+ 0 0 14 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.862 107.0 52.2 -58.3 -38.1 21.9 19.8 23.7 36 37 A I H X S+ 0 0 0 -4,-1.8 4,-1.2 -5,-0.2 6,-0.3 0.928 112.6 44.1 -64.9 -42.3 21.1 23.1 25.5 37 38 A E H X S+ 0 0 73 -4,-1.9 4,-2.0 1,-0.2 5,-0.2 0.863 114.0 49.6 -73.3 -39.7 24.4 23.0 27.5 38 39 A Q H < S+ 0 0 152 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.809 113.9 47.1 -61.3 -34.2 26.4 22.0 24.4 39 40 A R H < S+ 0 0 196 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.679 123.9 31.3 -78.9 -21.9 24.7 24.9 22.5 40 41 A T H < S- 0 0 44 -4,-1.2 -2,-0.2 2,-0.2 -3,-0.2 0.678 88.9-133.0-109.7 -21.3 25.2 27.6 25.2 41 42 A G S < S+ 0 0 72 -4,-2.0 2,-0.3 1,-0.3 -3,-0.1 0.554 77.1 106.9 70.8 9.5 28.4 26.6 27.1 42 43 A R S S- 0 0 79 -6,-0.3 -1,-0.3 -5,-0.2 -2,-0.2 -0.887 74.0-116.1-124.0 150.9 26.3 27.2 30.2 43 44 A S > - 0 0 58 -2,-0.3 4,-1.8 -3,-0.1 5,-0.2 -0.433 31.3-111.5 -82.7 159.6 24.9 24.6 32.6 44 45 A I H > S+ 0 0 30 1,-0.2 4,-2.0 2,-0.2 3,-0.2 0.926 117.5 50.2 -57.1 -47.1 21.2 24.3 33.0 45 46 A A H > S+ 0 0 71 1,-0.2 4,-3.6 2,-0.2 -1,-0.2 0.896 107.9 55.7 -59.8 -39.7 21.2 25.7 36.6 46 47 A D H > S+ 0 0 68 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.876 105.8 48.8 -61.6 -40.2 23.3 28.7 35.4 47 48 A I H X>S+ 0 0 0 -4,-1.8 4,-3.0 -3,-0.2 5,-1.0 0.932 114.9 47.2 -66.5 -42.6 20.8 29.7 32.7 48 49 A F H X5S+ 0 0 64 -4,-2.0 4,-2.2 3,-0.2 -2,-0.2 0.988 115.2 44.2 -58.0 -58.3 18.0 29.5 35.2 49 50 A A H <5S+ 0 0 89 -4,-3.6 -2,-0.2 1,-0.2 -3,-0.2 0.922 125.2 33.0 -56.9 -45.1 19.9 31.5 37.9 50 51 A T H <5S+ 0 0 80 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.949 137.2 16.0 -79.1 -52.4 21.1 34.1 35.4 51 52 A D H <5S- 0 0 77 -4,-3.0 4,-0.5 -5,-0.3 -3,-0.2 0.552 100.2-135.7-102.0 -16.5 18.3 34.4 32.8 52 53 A G X< - 0 0 25 -4,-2.2 4,-2.5 -5,-1.0 3,-0.2 0.045 33.4 -57.5 78.7 175.6 15.4 32.7 34.6 53 54 A E H > S+ 0 0 116 1,-0.3 4,-3.5 2,-0.2 5,-0.2 0.869 126.1 51.6 -70.9 -45.2 12.8 30.3 33.6 54 55 A Q H > S+ 0 0 144 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.897 114.4 46.6 -59.4 -39.3 11.0 31.9 30.7 55 56 A E H > S+ 0 0 63 -4,-0.5 4,-2.2 2,-0.2 -2,-0.2 0.914 113.0 47.5 -70.1 -47.0 14.4 32.5 29.0 56 57 A F H X S+ 0 0 3 -4,-2.5 4,-3.2 2,-0.2 -2,-0.2 0.928 113.3 50.5 -54.2 -48.6 15.6 28.9 29.7 57 58 A R H X S+ 0 0 34 -4,-3.5 4,-3.0 2,-0.2 -2,-0.2 0.870 109.0 51.1 -60.5 -39.0 12.2 27.7 28.3 58 59 A R H X S+ 0 0 119 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.947 113.8 43.9 -61.0 -51.7 12.5 29.9 25.2 59 60 A I H X S+ 0 0 22 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.934 113.5 51.0 -57.3 -50.3 16.0 28.5 24.6 60 61 A E H X S+ 0 0 1 -4,-3.2 4,-3.0 1,-0.2 -2,-0.2 0.926 106.7 54.6 -54.9 -45.9 14.8 24.9 25.3 61 62 A E H X S+ 0 0 42 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.851 108.3 48.9 -63.6 -31.6 11.9 25.3 22.9 62 63 A D H X S+ 0 0 83 -4,-1.7 4,-2.2 -3,-0.2 -1,-0.2 0.888 111.6 48.8 -71.4 -39.6 14.3 26.3 20.1 63 64 A V H X S+ 0 0 23 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.919 114.3 47.1 -61.2 -45.3 16.6 23.3 20.8 64 65 A V H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 5,-0.2 0.952 111.8 48.4 -60.7 -52.1 13.5 21.0 20.8 65 66 A R H X S+ 0 0 113 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.896 112.7 50.1 -56.0 -42.3 12.1 22.4 17.6 66 67 A A H X S+ 0 0 48 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.931 111.6 46.9 -65.0 -45.7 15.5 22.0 16.0 67 68 A A H X S+ 0 0 7 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.906 109.0 54.5 -61.8 -41.7 15.9 18.4 17.1 68 69 A L H < S+ 0 0 6 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.908 116.3 38.8 -60.3 -36.9 12.4 17.5 16.0 69 70 A A H < S+ 0 0 73 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.814 129.3 28.7 -76.7 -37.5 13.2 18.8 12.5 70 71 A D H < S+ 0 0 125 -4,-2.2 2,-0.3 -5,-0.2 -3,-0.2 0.724 97.9 83.4-102.1 -25.3 16.8 17.6 12.3 71 72 A H < - 0 0 34 -4,-2.8 4,-0.1 -5,-0.2 -41,-0.0 -0.682 41.6-178.1 -92.0 136.1 17.2 14.4 14.4 72 73 A D + 0 0 96 -2,-0.3 -69,-0.4 -70,-0.1 -1,-0.1 0.455 65.6 61.5-108.0 -1.6 16.3 10.9 13.0 73 74 A G S S- 0 0 2 -71,-0.2 -70,-2.1 1,-0.2 -69,-1.1 0.282 104.4 -41.9 -99.0-140.5 17.1 8.9 16.0 74 75 A V E -ac 4 29A 0 -46,-2.4 -44,-2.3 -72,-0.2 2,-0.5 -0.809 51.6-161.1 -91.4 136.0 15.8 8.8 19.6 75 76 A L E -ac 5 30A 0 -71,-2.6 -69,-2.9 -2,-0.4 2,-0.6 -0.980 2.7-157.9-120.3 127.6 15.2 12.1 21.2 76 77 A S E -ac 6 31A 4 -46,-3.0 -44,-2.6 -2,-0.5 2,-0.5 -0.931 15.2-143.3-103.8 119.4 14.9 12.4 25.0 77 78 A L - 0 0 3 -71,-2.3 -69,-0.3 -2,-0.6 5,-0.1 -0.740 19.0-110.6 -90.2 132.0 13.0 15.5 26.3 78 79 A G > - 0 0 6 -2,-0.5 3,-1.3 1,-0.1 4,-0.4 -0.117 38.0-111.1 -45.7 143.6 13.9 17.6 29.4 79 80 A G T 3 S+ 0 0 26 1,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.783 113.3 42.5 -53.1 -35.2 11.2 17.0 32.0 80 81 A G T > S+ 0 0 6 1,-0.2 3,-2.0 2,-0.1 4,-0.3 0.490 83.5 96.2 -96.0 -4.1 9.8 20.5 31.9 81 82 A A G X S+ 0 0 0 -3,-1.3 3,-2.1 1,-0.3 6,-0.3 0.857 77.1 61.9 -55.7 -38.8 9.8 21.0 28.1 82 83 A V G 3 S+ 0 0 1 -4,-0.4 -1,-0.3 -3,-0.4 6,-0.2 0.621 86.5 75.2 -69.4 -12.2 6.1 20.0 27.8 83 84 A T G < S+ 0 0 45 -3,-2.0 -1,-0.3 4,-0.1 -2,-0.2 0.626 79.8 84.7 -65.4 -17.2 5.2 23.0 30.0 84 85 A S S X> S- 0 0 10 -3,-2.1 4,-2.0 -4,-0.3 3,-0.7 -0.806 73.4-151.1 -90.8 116.4 5.8 25.2 27.0 85 86 A P H 3> S+ 0 0 87 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.896 97.5 59.2 -57.7 -36.8 2.8 25.3 24.8 86 87 A G H 3> S+ 0 0 15 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.861 105.1 49.3 -56.3 -36.9 5.1 25.9 21.8 87 88 A V H <> S+ 0 0 0 -3,-0.7 4,-2.3 -6,-0.3 -1,-0.2 0.932 108.7 52.1 -66.6 -43.8 6.8 22.5 22.5 88 89 A R H X S+ 0 0 73 -4,-2.0 4,-0.8 -7,-0.2 -2,-0.2 0.919 112.5 47.3 -61.5 -33.7 3.4 20.8 22.8 89 90 A A H >< S+ 0 0 62 -4,-2.4 3,-1.0 1,-0.2 -1,-0.2 0.934 110.6 49.8 -69.9 -49.8 2.5 22.2 19.4 90 91 A A H 3< S+ 0 0 23 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.852 104.4 60.2 -64.5 -33.0 5.8 21.2 17.7 91 92 A L H >< S+ 0 0 2 -4,-2.3 3,-2.4 -5,-0.1 -1,-0.3 0.799 77.1 113.0 -63.8 -30.1 5.5 17.7 19.0 92 93 A A T << S+ 0 0 79 -3,-1.0 3,-0.1 -4,-0.8 50,-0.0 -0.231 80.5 21.8 -53.7 126.0 2.2 17.1 17.2 93 94 A G T 3 S+ 0 0 86 1,-0.4 -1,-0.3 3,-0.0 2,-0.1 0.226 102.4 108.8 101.6 -9.0 2.7 14.5 14.4 94 95 A H S < S- 0 0 40 -3,-2.4 2,-0.8 -4,-0.1 -1,-0.4 -0.449 81.1-100.8 -93.2 167.8 5.8 13.0 16.0 95 96 A T - 0 0 51 -93,-0.5 -90,-2.8 -2,-0.1 2,-0.6 -0.818 45.9-177.2 -90.0 112.3 6.1 9.6 17.7 96 97 A V E -b 5 0A 0 -2,-0.8 48,-2.8 -92,-0.2 49,-2.2 -0.948 11.2-163.9-125.2 111.0 6.0 10.4 21.4 97 98 A V E -bd 6 145A 0 -92,-3.4 -90,-2.4 -2,-0.6 2,-0.7 -0.878 7.6-153.4-102.1 120.8 6.5 7.7 23.8 98 99 A Y E -bd 7 146A 11 47,-3.2 49,-3.5 -2,-0.7 2,-1.0 -0.858 6.0-149.5-100.9 111.6 5.4 8.5 27.4 99 100 A L E -bd 8 147A 0 -92,-3.0 -90,-0.5 -2,-0.7 2,-0.2 -0.774 21.9-153.6 -79.8 97.0 7.3 6.5 29.9 100 101 A E E + d 0 148A 36 47,-2.6 49,-2.6 -2,-1.0 2,-0.3 -0.528 22.1 163.2 -75.1 142.5 4.7 6.1 32.8 101 102 A I - 0 0 10 -2,-0.2 2,-0.2 47,-0.2 -89,-0.1 -0.985 33.5-115.5-155.6 155.6 5.6 5.6 36.4 102 103 A S > - 0 0 45 -2,-0.3 4,-3.1 1,-0.1 5,-0.2 -0.585 30.5-113.2 -88.2 159.9 3.9 5.9 39.8 103 104 A A H > S+ 0 0 14 -2,-0.2 4,-2.9 2,-0.2 5,-0.2 0.898 117.8 55.1 -55.0 -44.2 5.0 8.5 42.4 104 105 A A H > S+ 0 0 66 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.945 114.5 37.0 -53.3 -55.3 6.1 5.5 44.6 105 106 A E H > S+ 0 0 31 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.894 114.3 58.3 -67.6 -41.2 8.4 4.0 42.0 106 107 A G H X S+ 0 0 0 -4,-3.1 4,-1.5 1,-0.2 -2,-0.2 0.958 108.1 44.3 -50.3 -54.6 9.4 7.5 40.8 107 108 A V H < S+ 0 0 19 -4,-2.9 3,-0.4 1,-0.2 4,-0.3 0.914 112.9 53.0 -60.2 -44.6 10.7 8.4 44.3 108 109 A R H >< S+ 0 0 151 -4,-2.1 3,-1.2 -5,-0.2 -1,-0.2 0.919 109.3 47.5 -56.2 -46.0 12.4 5.0 44.7 109 110 A R H 3< S+ 0 0 83 -4,-2.8 3,-0.2 1,-0.3 -1,-0.2 0.758 119.5 38.8 -73.4 -23.1 14.3 5.3 41.4 110 111 A T T 3< S+ 0 0 50 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.278 97.9 85.2-103.8 6.9 15.5 8.9 42.1 111 112 A G S X S- 0 0 20 -3,-1.2 3,-0.5 -4,-0.3 -2,-0.1 0.412 87.6-133.0 -94.1 2.0 16.1 8.2 45.8 112 113 A G T 3 - 0 0 56 -3,-0.2 -1,-0.3 -4,-0.2 -2,-0.0 -0.281 41.3 -53.5 79.9-165.0 19.6 6.8 45.5 113 114 A N T 3 S+ 0 0 173 -2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.091 89.5 127.8-100.3 24.8 21.1 3.6 47.0 114 115 A T < - 0 0 80 -3,-0.5 -3,-0.0 1,-0.1 0, 0.0 -0.627 53.1-148.8 -83.8 139.6 20.1 4.5 50.6 115 116 A V S S+ 0 0 137 -2,-0.3 -1,-0.1 1,-0.3 -3,-0.0 0.768 89.0 46.8 -85.0 -27.8 18.3 1.7 52.2 116 117 A R + 0 0 158 1,-0.1 -1,-0.3 2,-0.0 3,-0.2 -0.821 59.1 162.6-116.5 88.6 16.1 4.0 54.4 117 118 A P S > S+ 0 0 68 0, 0.0 3,-1.2 0, 0.0 4,-0.3 0.781 71.5 64.2 -72.6 -26.6 14.6 6.9 52.3 118 119 A L G > S+ 0 0 156 1,-0.3 3,-1.5 2,-0.2 -2,-0.0 0.818 90.6 67.2 -70.1 -26.2 11.9 7.8 54.8 119 120 A L G 3 S+ 0 0 117 1,-0.3 -1,-0.3 -3,-0.2 -3,-0.0 0.709 88.6 65.8 -66.7 -20.1 14.5 8.9 57.4 120 121 A A G < S- 0 0 96 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.671 119.1 -97.4 -74.0 -17.0 15.6 11.8 55.2 121 122 A G < - 0 0 35 -3,-1.5 3,-0.4 -4,-0.3 4,-0.3 -0.239 28.2 -93.3 111.8 154.5 12.2 13.4 55.7 122 123 A P S > S+ 0 0 110 0, 0.0 4,-1.8 0, 0.0 3,-0.2 0.553 96.1 94.6 -77.2 -9.9 9.1 13.4 53.5 123 124 A D H > S+ 0 0 109 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.854 80.2 50.9 -58.0 -42.4 9.8 16.7 51.6 124 125 A R H > S+ 0 0 111 -3,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.938 113.3 46.6 -64.4 -39.8 11.5 15.3 48.4 125 126 A A H > S+ 0 0 21 -4,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.794 110.4 52.2 -71.7 -32.7 8.7 12.8 47.8 126 127 A E H X S+ 0 0 128 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.895 110.0 48.7 -65.4 -45.9 6.0 15.4 48.4 127 128 A K H X S+ 0 0 146 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.812 111.2 52.0 -60.3 -35.2 7.8 17.7 45.8 128 129 A Y H X S+ 0 0 12 -4,-1.6 4,-2.4 -5,-0.2 -2,-0.2 0.934 109.0 49.0 -70.4 -44.2 7.8 14.6 43.5 129 130 A R H X S+ 0 0 112 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.885 112.2 48.8 -59.0 -39.9 4.1 14.0 43.9 130 131 A A H X S+ 0 0 49 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.938 109.6 51.6 -66.5 -47.4 3.4 17.7 43.2 131 132 A L H X S+ 0 0 34 -4,-2.3 4,-3.2 1,-0.2 5,-0.3 0.923 109.9 49.6 -52.6 -47.9 5.6 17.5 40.1 132 133 A M H X S+ 0 0 40 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.870 107.5 55.7 -57.2 -40.3 3.7 14.4 38.8 133 134 A A H < S+ 0 0 71 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.921 115.4 37.2 -60.1 -45.7 0.4 16.3 39.5 134 135 A K H X S+ 0 0 134 -4,-2.3 4,-0.5 1,-0.1 -2,-0.2 0.915 126.7 35.0 -69.0 -47.8 1.6 19.2 37.2 135 136 A R H X S+ 0 0 41 -4,-3.2 4,-2.1 -5,-0.2 3,-0.4 0.859 99.7 68.5 -85.8 -42.9 3.4 17.1 34.5 136 137 A A H X S+ 0 0 9 -4,-2.4 4,-2.7 -5,-0.3 5,-0.2 0.875 98.1 54.0 -51.5 -42.5 1.6 13.8 34.0 137 138 A P H > S+ 0 0 48 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.911 109.6 49.5 -62.1 -35.4 -1.5 15.4 32.4 138 139 A L H X S+ 0 0 36 -4,-0.5 4,-2.1 -3,-0.4 -2,-0.2 0.891 109.4 49.9 -66.5 -41.9 0.8 17.1 29.9 139 140 A Y H X S+ 0 0 3 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.925 109.6 52.3 -59.9 -42.3 2.6 13.9 29.0 140 141 A R H < S+ 0 0 130 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.890 108.7 52.7 -60.4 -39.9 -0.8 12.1 28.5 141 142 A R H < S+ 0 0 201 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.942 115.4 36.6 -61.3 -51.8 -1.8 15.0 26.1 142 143 A V H < S+ 0 0 21 -4,-2.1 -1,-0.2 -50,-0.0 -2,-0.2 0.623 94.1 111.4 -79.8 -14.1 1.3 14.8 23.8 143 144 A A < + 0 0 21 -4,-1.4 -46,-0.2 -5,-0.2 3,-0.1 -0.260 34.9 175.5 -67.8 145.8 1.7 11.0 23.8 144 145 A T S S+ 0 0 90 -48,-2.8 2,-0.4 1,-0.4 -47,-0.2 0.448 84.3 31.4-113.0 -18.4 1.1 8.7 20.9 145 146 A M E S-d 97 0A 23 -49,-2.2 -47,-3.2 2,-0.0 2,-0.5 -0.991 72.5-159.2-137.4 128.6 2.4 5.6 22.8 146 147 A R E -d 98 0A 148 -2,-0.4 2,-0.5 -49,-0.2 -47,-0.2 -0.957 10.2-171.6-110.1 124.3 1.9 5.2 26.5 147 148 A V E -d 99 0A 0 -49,-3.5 -47,-2.6 -2,-0.5 2,-0.7 -0.961 16.4-144.3-122.9 118.9 4.2 2.8 28.2 148 149 A D E +d 100 0A 65 -2,-0.5 -47,-0.2 -49,-0.2 -49,-0.1 -0.729 17.7 178.7 -85.4 115.9 3.9 1.7 31.8 149 150 A T > + 0 0 2 -49,-2.6 3,-1.5 -2,-0.7 2,-0.4 0.355 38.5 123.2 -99.2 -1.8 7.4 1.2 33.3 150 151 A N T 3 S- 0 0 29 1,-0.3 3,-0.1 -50,-0.2 -2,-0.1 -0.546 91.7 -5.3 -64.9 117.5 6.2 0.2 36.8 151 152 A R T 3 S+ 0 0 226 -2,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.812 107.4 122.1 58.0 35.4 7.6 -3.2 37.6 152 153 A R < - 0 0 87 -3,-1.5 -1,-0.2 3,-0.0 -3,-0.0 -0.981 62.2-124.5-120.2 140.6 9.1 -3.7 34.2 153 154 A N > - 0 0 108 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.473 28.5-113.8 -67.2 148.9 12.8 -4.3 33.4 154 155 A P H > S+ 0 0 42 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.879 121.0 56.2 -48.9 -45.1 14.4 -1.8 30.9 155 156 A G H > S+ 0 0 17 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.912 108.0 46.4 -48.3 -51.3 14.7 -4.7 28.5 156 157 A A H > S+ 0 0 40 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.876 111.9 50.4 -61.3 -42.2 10.9 -5.4 28.7 157 158 A V H X S+ 0 0 3 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.935 111.2 50.1 -63.6 -43.8 10.1 -1.6 28.2 158 159 A V H X S+ 0 0 12 -4,-2.6 4,-3.0 1,-0.2 -2,-0.2 0.930 110.0 49.6 -61.9 -45.4 12.4 -1.6 25.2 159 160 A R H X S+ 0 0 106 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.867 108.1 53.5 -57.0 -44.2 10.7 -4.7 23.7 160 161 A H H < S+ 0 0 38 -4,-1.9 4,-0.4 2,-0.2 -1,-0.2 0.925 113.3 43.0 -58.0 -44.5 7.3 -3.2 24.2 161 162 A I H >< S+ 0 0 0 -4,-2.1 3,-2.0 1,-0.2 -2,-0.2 0.961 112.4 52.1 -68.4 -52.3 8.3 -0.0 22.3 162 163 A L H >< S+ 0 0 49 -4,-3.0 3,-1.3 1,-0.3 -1,-0.2 0.843 104.9 55.2 -55.9 -37.3 10.2 -1.8 19.5 163 164 A S T 3< S+ 0 0 53 -4,-2.2 -1,-0.3 1,-0.2 3,-0.3 0.624 112.1 45.9 -67.7 -14.3 7.2 -4.1 18.8 164 165 A R T < S+ 0 0 131 -3,-2.0 -1,-0.2 -4,-0.4 -2,-0.2 0.123 108.3 56.7-117.1 17.6 5.1 -1.0 18.3 165 166 A L S < S+ 0 0 37 -3,-1.3 -1,-0.2 -161,-0.0 2,-0.1 -0.298 70.4 141.0-140.3 43.2 7.6 0.9 16.2 166 167 A Q 0 0 163 -3,-0.3 -3,-0.0 1,-0.1 -4,-0.0 -0.466 360.0 360.0 -84.5 163.8 8.3 -1.5 13.2 167 168 A V 0 0 197 -2,-0.1 -1,-0.1 0, 0.0 0, 0.0 0.752 360.0 360.0-118.0 360.0 8.6 -0.0 9.7