==== 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 2IYY . COMPND 2 MOLECULE: SHIKIMATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.D.HARTMANN,G.P.BOURENKOV,A.OBERSCHALL,N.STRIZHOV, . 169 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8789.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 115 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 10.1 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 . 4 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 43.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.4 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 3 0 1 0 0 1 1 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 66 0, 0.0 68,-0.1 0, 0.0 67,-0.1 0.000 360.0 360.0 360.0 151.1 1.2 24.5 -0.9 2 3 A P - 0 0 14 0, 0.0 93,-0.4 0, 0.0 72,-0.2 -0.196 360.0-141.8 -59.7 145.8 -1.7 25.6 1.3 3 4 A K S S+ 0 0 119 70,-2.0 2,-0.3 1,-0.3 71,-0.2 0.777 90.8 3.0 -68.6 -31.3 -5.2 26.3 -0.0 4 5 A A E -a 74 0A 0 69,-1.2 71,-2.4 90,-0.0 2,-0.5 -0.960 62.1-149.6-156.4 142.6 -5.3 29.3 2.4 5 6 A V E -ab 75 96A 0 90,-1.9 92,-3.1 -2,-0.3 2,-0.5 -0.982 18.4-148.4-112.6 127.7 -3.0 31.0 4.9 6 7 A L E +ab 76 97A 0 69,-3.2 71,-2.5 -2,-0.5 2,-0.3 -0.820 19.5 175.7-101.1 131.8 -4.7 32.6 7.9 7 8 A V E + b 0 98A 2 90,-2.7 92,-3.0 -2,-0.5 2,-0.3 -0.958 19.4 107.4-131.4 150.0 -3.1 35.7 9.4 8 9 A G - 0 0 0 -2,-0.3 92,-0.1 69,-0.3 3,-0.1 -0.848 61.9 -62.4 161.6 170.2 -4.3 38.0 12.2 9 10 A L > - 0 0 7 90,-0.4 3,-2.1 -2,-0.3 5,-0.3 -0.187 66.7 -80.3 -66.3 159.8 -3.8 39.1 15.8 10 11 A P T 3 S+ 0 0 22 0, 0.0 -1,-0.1 0, 0.0 100,-0.1 -0.423 123.8 30.5 -55.6 138.9 -4.3 36.7 18.7 11 12 A G T 3 S+ 0 0 21 98,-0.2 98,-0.1 -3,-0.1 -2,-0.1 0.304 86.5 111.5 87.1 -7.0 -8.0 36.5 19.4 12 13 A S S < S- 0 0 0 -3,-2.1 -3,-0.1 89,-0.1 -5,-0.1 0.508 94.7-100.7 -77.3 -5.8 -8.9 37.0 15.7 13 14 A G S >>S+ 0 0 17 -4,-0.2 4,-3.0 -5,-0.1 5,-0.7 0.548 72.8 142.9 101.3 11.4 -10.1 33.4 15.3 14 15 A K H >5S+ 0 0 29 -5,-0.3 4,-1.9 1,-0.2 5,-0.1 0.896 76.5 42.7 -53.2 -44.2 -7.2 31.7 13.6 15 16 A S H >5S+ 0 0 68 2,-0.2 4,-1.1 3,-0.2 -1,-0.2 0.884 122.9 36.7 -72.6 -40.9 -7.6 28.4 15.5 16 17 A T H >5S+ 0 0 58 2,-0.2 4,-2.5 1,-0.1 -2,-0.2 0.911 122.3 42.3 -82.3 -45.4 -11.4 28.2 15.2 17 18 A I H X5S+ 0 0 4 -4,-3.0 4,-3.9 2,-0.2 5,-0.4 0.890 112.3 56.9 -59.2 -47.3 -11.8 29.7 11.7 18 19 A G H XS+ 0 0 5 -4,-2.3 5,-1.7 -5,-0.4 4,-1.3 0.938 110.4 47.6 -57.4 -51.9 -10.4 23.5 6.8 23 24 A K H <5S+ 0 0 186 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.907 112.9 51.6 -54.7 -41.0 -13.5 21.2 7.4 24 25 A A H <5S+ 0 0 47 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.874 114.0 40.5 -67.8 -39.6 -15.3 23.2 4.7 25 26 A L H <5S- 0 0 58 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.579 112.1-120.6 -83.6 -12.7 -12.5 22.9 2.1 26 27 A G T <5S+ 0 0 61 -4,-1.3 2,-0.2 -3,-0.3 -3,-0.2 0.858 70.6 101.2 72.6 43.7 -11.9 19.3 3.1 27 28 A V S -c 76 0A 49 -2,-0.4 4,-2.1 44,-0.2 46,-0.2 -0.912 14.8-143.7-103.9 130.3 -0.7 26.0 13.1 32 33 A T H > S+ 0 0 0 44,-2.6 4,-2.4 -2,-0.5 45,-0.1 0.810 99.2 58.4 -68.3 -26.3 2.9 27.2 12.9 33 34 A D H > S+ 0 0 50 43,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.935 107.5 47.7 -63.6 -45.0 3.1 27.6 16.6 34 35 A V H > S+ 0 0 62 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.886 110.8 52.2 -59.7 -41.6 2.4 23.9 17.0 35 36 A A H X S+ 0 0 15 -4,-2.1 4,-2.4 1,-0.2 5,-0.2 0.905 107.1 52.0 -66.0 -38.0 4.9 23.2 14.3 36 37 A I H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 6,-0.4 0.905 110.2 48.2 -62.3 -43.3 7.6 25.2 16.1 37 38 A E H X S+ 0 0 77 -4,-2.0 4,-2.1 2,-0.2 5,-0.3 0.915 112.3 50.8 -63.8 -39.1 7.0 23.2 19.3 38 39 A Q H < S+ 0 0 149 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.934 114.5 40.8 -63.7 -49.0 7.2 20.0 17.4 39 40 A R H < S+ 0 0 144 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.846 124.8 35.9 -70.3 -37.7 10.4 20.7 15.7 40 41 A T H < S- 0 0 43 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.693 92.7-135.8 -88.0 -21.9 12.2 22.3 18.7 41 42 A G S < S+ 0 0 70 -4,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.627 70.7 111.7 68.5 14.7 10.7 20.1 21.5 42 43 A R S S- 0 0 69 -6,-0.4 -1,-0.3 -5,-0.3 -2,-0.2 -0.883 72.8-111.4-121.1 153.5 10.3 23.4 23.3 43 44 A S > - 0 0 59 -2,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.476 27.3-123.1 -73.6 147.7 7.4 25.5 24.5 44 45 A I H > S+ 0 0 26 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.931 114.8 55.1 -52.9 -49.3 6.9 28.9 22.8 45 46 A A H > S+ 0 0 35 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.895 105.2 51.8 -54.5 -40.2 7.1 30.4 26.2 46 47 A D H >>S+ 0 0 60 2,-0.2 4,-2.7 1,-0.2 5,-0.5 0.882 107.2 53.2 -65.6 -40.0 10.5 28.8 26.9 47 48 A I H X>S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 5,-1.7 0.966 113.8 41.2 -61.8 -49.4 11.9 30.1 23.7 48 49 A F H <5S+ 0 0 33 -4,-2.2 4,-0.4 3,-0.2 -2,-0.2 0.928 118.2 48.0 -61.0 -46.3 10.9 33.7 24.4 49 50 A A H <5S+ 0 0 87 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.841 126.8 22.8 -65.2 -38.9 12.0 33.4 28.1 50 51 A T H <5S+ 0 0 93 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.787 137.1 23.8-105.6 -31.6 15.3 31.8 27.5 51 52 A D T << - 0 0 24 -5,-1.7 4,-2.0 -4,-0.4 -3,-0.1 -0.068 27.4 -70.5 98.0 163.4 14.4 35.8 23.4 53 54 A E H > S+ 0 0 80 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.852 123.0 56.4 -62.3 -40.3 12.0 37.2 20.8 54 55 A Q H > S+ 0 0 150 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.938 109.7 45.1 -64.4 -42.1 14.5 37.7 18.0 55 56 A E H > S+ 0 0 57 -4,-0.4 4,-2.2 1,-0.2 5,-0.3 0.906 111.3 54.8 -63.6 -39.2 15.7 34.1 18.1 56 57 A F H X S+ 0 0 4 -4,-2.0 4,-3.0 1,-0.2 -2,-0.2 0.930 106.4 51.1 -57.5 -46.9 12.0 33.1 18.2 57 58 A R H X S+ 0 0 23 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.852 108.4 52.0 -61.4 -34.2 11.3 35.0 15.1 58 59 A R H X S+ 0 0 132 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.916 112.9 44.1 -65.4 -43.9 14.2 33.3 13.2 59 60 A I H X S+ 0 0 14 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.934 114.3 50.8 -62.4 -49.0 12.9 29.9 14.1 60 61 A E H X S+ 0 0 1 -4,-3.0 4,-2.8 -5,-0.3 5,-0.2 0.901 106.9 53.3 -57.7 -43.4 9.4 30.9 13.3 61 62 A E H X S+ 0 0 47 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.910 110.2 47.7 -60.3 -44.1 10.5 32.2 9.9 62 63 A D H X S+ 0 0 85 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.932 112.7 48.6 -63.8 -42.5 12.2 28.9 9.0 63 64 A V H X S+ 0 0 10 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.917 112.3 48.8 -62.2 -43.7 9.2 26.9 10.1 64 65 A V H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.930 110.0 49.9 -62.4 -44.4 6.7 29.1 8.2 65 66 A R H X S+ 0 0 101 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.912 112.5 48.3 -64.6 -41.7 8.7 29.0 5.0 66 67 A A H X S+ 0 0 45 -4,-2.1 4,-2.6 1,-0.2 3,-0.3 0.909 110.5 51.5 -60.6 -43.6 8.9 25.2 5.2 67 68 A A H X S+ 0 0 5 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.839 105.0 55.8 -62.6 -39.3 5.2 24.9 5.9 68 69 A L H < S+ 0 0 7 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.812 115.4 39.2 -61.4 -33.1 4.4 27.0 2.8 69 70 A A H < S+ 0 0 68 -4,-1.2 -2,-0.2 -3,-0.3 -1,-0.2 0.870 124.6 35.3 -78.2 -43.2 6.4 24.6 0.7 70 71 A D H < S+ 0 0 116 -4,-2.6 2,-0.4 -5,-0.1 -3,-0.2 0.590 98.0 78.3 -99.5 -18.8 5.3 21.3 2.4 71 72 A H < - 0 0 83 -4,-2.1 4,-0.1 -5,-0.2 -41,-0.0 -0.812 46.4-170.4-106.3 147.2 1.7 21.6 3.5 72 73 A D + 0 0 104 -2,-0.4 -69,-0.2 -70,-0.1 -1,-0.1 0.416 65.7 52.4-113.8 -2.7 -1.4 21.3 1.3 73 74 A G S S- 0 0 10 1,-0.2 -70,-2.0 -71,-0.2 -69,-1.2 0.278 103.9 -33.6-103.9-133.0 -4.3 22.4 3.6 74 75 A V E -ac 4 29A 3 -46,-2.6 -44,-2.5 -72,-0.2 2,-0.5 -0.816 53.2-160.3 -96.0 133.0 -5.0 25.4 5.7 75 76 A L E -ac 5 30A 1 -71,-2.4 -69,-3.2 -2,-0.4 2,-0.5 -0.980 2.8-161.2-116.0 124.1 -2.0 27.1 7.4 76 77 A S E -ac 6 31A 2 -46,-2.8 -44,-2.6 -2,-0.5 2,-0.4 -0.920 12.2-151.9-102.0 128.4 -2.5 29.4 10.4 77 78 A L - 0 0 1 -71,-2.5 -69,-0.3 -2,-0.5 5,-0.1 -0.837 25.5-103.6-100.1 139.2 0.5 31.7 11.2 78 79 A G > - 0 0 5 -2,-0.4 3,-1.9 1,-0.1 4,-0.4 -0.201 40.4-106.0 -54.9 149.1 1.3 33.0 14.6 79 80 A G T 3 S+ 0 0 11 1,-0.3 3,-0.3 2,-0.1 -1,-0.1 0.740 116.0 45.3 -57.6 -29.6 0.2 36.5 15.1 80 81 A G T > S+ 0 0 4 1,-0.2 3,-1.8 2,-0.1 4,-0.3 0.435 81.8 97.4 -94.4 3.6 3.7 38.0 14.9 81 82 A A G X S+ 0 0 0 -3,-1.9 3,-1.8 1,-0.3 6,-0.3 0.854 75.9 62.6 -63.5 -34.7 5.1 36.1 12.0 82 83 A V G 3 S+ 0 0 1 -4,-0.4 -1,-0.3 -3,-0.3 6,-0.1 0.595 85.2 75.1 -68.3 -12.8 4.3 38.9 9.5 83 84 A T G < S+ 0 0 48 -3,-1.8 -1,-0.3 4,-0.1 -2,-0.2 0.679 81.3 84.0 -69.5 -18.4 6.8 41.2 11.4 84 85 A S S X> S- 0 0 11 -3,-1.8 4,-2.1 -4,-0.3 3,-1.0 -0.778 73.9-149.7 -86.1 117.9 9.6 39.1 9.7 85 86 A P H 3> S+ 0 0 87 0, 0.0 4,-2.7 0, 0.0 -1,-0.1 0.872 97.8 58.3 -55.3 -34.5 10.3 40.4 6.2 86 87 A G H 3> S+ 0 0 14 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.791 105.3 50.4 -65.5 -29.1 11.3 36.9 5.1 87 88 A V H <> S+ 0 0 0 -3,-1.0 4,-1.7 -6,-0.3 -1,-0.2 0.913 110.0 48.2 -73.0 -45.6 7.8 35.7 6.1 88 89 A R H X S+ 0 0 55 -4,-2.1 4,-0.8 -7,-0.2 3,-0.2 0.934 111.1 52.7 -60.5 -41.8 6.1 38.4 4.1 89 90 A A H >< S+ 0 0 59 -4,-2.7 3,-1.1 -5,-0.2 -1,-0.2 0.937 108.3 50.0 -55.7 -46.2 8.4 37.5 1.2 90 91 A A H 3< S+ 0 0 20 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.753 102.6 61.0 -68.3 -27.7 7.4 33.8 1.3 91 92 A L H >< S+ 0 0 4 -4,-1.7 3,-2.4 -3,-0.2 -1,-0.3 0.729 75.3 119.0 -72.7 -19.3 3.7 34.6 1.4 92 93 A A T << S+ 0 0 80 -3,-1.1 3,-0.1 -4,-0.8 50,-0.1 -0.230 81.2 16.5 -52.5 124.7 3.9 36.3 -2.0 93 94 A G T 3 S+ 0 0 88 1,-0.4 -1,-0.3 3,-0.0 2,-0.2 0.206 102.6 111.3 94.6 -11.0 1.7 34.4 -4.5 94 95 A H S < S- 0 0 42 -3,-2.4 2,-0.6 48,-0.1 -1,-0.4 -0.509 78.1-104.1 -87.0 159.6 -0.4 32.5 -1.8 95 96 A T - 0 0 54 -93,-0.4 -90,-1.9 -2,-0.2 2,-0.5 -0.799 45.6-174.0 -80.0 120.1 -3.9 32.9 -0.9 96 97 A V E -b 5 0A 0 -2,-0.6 48,-3.9 -92,-0.2 49,-1.7 -0.967 12.7-158.7-129.6 114.1 -3.8 34.8 2.4 97 98 A V E -bd 6 145A 0 -92,-3.1 -90,-2.7 -2,-0.5 2,-0.6 -0.827 6.1-154.9 -99.4 117.6 -6.8 35.5 4.6 98 99 A Y E -bd 7 146A 17 47,-2.8 49,-2.6 -2,-0.6 2,-0.8 -0.835 5.3-152.6 -92.7 115.6 -6.5 38.4 7.1 99 100 A L E - d 0 147A 1 -92,-3.0 -90,-0.4 -2,-0.6 2,-0.3 -0.829 17.2-156.5 -90.0 107.7 -8.9 37.9 10.0 100 101 A E E + d 0 148A 55 47,-2.4 49,-2.3 -2,-0.8 2,-0.3 -0.671 18.8 169.0 -91.3 140.3 -9.6 41.5 11.2 101 102 A I - 0 0 13 -2,-0.3 2,-0.1 47,-0.2 -92,-0.1 -0.987 30.5-119.2-149.6 142.3 -10.8 42.1 14.8 102 103 A S > - 0 0 57 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.458 31.5-109.0 -81.6 161.6 -11.1 45.3 16.9 103 104 A A H > S+ 0 0 19 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.865 113.9 53.2 -58.4 -45.9 -9.2 45.8 20.1 104 105 A A H > S+ 0 0 57 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.932 114.5 39.8 -59.6 -45.6 -12.1 45.4 22.4 105 106 A E H > S+ 0 0 20 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.892 116.6 51.4 -69.4 -43.5 -13.2 42.0 21.0 106 107 A G H X S+ 0 0 0 -4,-2.7 4,-1.1 2,-0.2 -2,-0.2 0.913 110.1 49.5 -59.7 -45.5 -9.6 40.9 20.7 107 108 A V H >< S+ 0 0 27 -4,-2.9 3,-0.7 -5,-0.2 4,-0.3 0.941 112.1 48.3 -58.8 -47.2 -8.9 41.8 24.3 108 109 A R H >< S+ 0 0 167 -4,-2.2 3,-1.1 1,-0.2 -2,-0.2 0.901 111.5 50.2 -56.5 -43.0 -12.0 39.9 25.5 109 110 A R H 3< S+ 0 0 120 -4,-2.3 -1,-0.2 1,-0.3 3,-0.2 0.645 111.1 47.6 -82.3 -10.7 -11.1 36.9 23.5 110 111 A T T << S+ 0 0 2 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.272 81.3 104.2-106.2 7.5 -7.6 36.6 24.7 111 112 A G < + 0 0 47 -3,-1.1 -1,-0.1 -4,-0.3 -2,-0.1 0.370 55.9 93.8 -80.0 5.8 -8.3 37.1 28.5 112 113 A G S S- 0 0 61 -3,-0.2 -2,-0.0 1,-0.1 -3,-0.0 0.077 95.5 -80.7 -79.1-161.3 -7.9 33.5 29.7 113 114 A N S S+ 0 0 161 2,-0.1 -1,-0.1 0, 0.0 -2,-0.1 0.356 78.1 133.9 -90.1 13.0 -5.0 31.7 31.2 114 115 A T - 0 0 84 1,-0.1 2,-0.4 -4,-0.1 -4,-0.0 -0.357 64.9-114.5 -56.1 133.9 -3.3 31.0 27.9 115 116 A V + 0 0 111 5,-0.0 -1,-0.1 1,-0.0 -70,-0.1 -0.633 41.8 173.6 -74.4 125.2 0.4 31.9 28.2 116 117 A R > - 0 0 61 -2,-0.4 3,-1.8 1,-0.1 -1,-0.0 -0.873 20.1-163.9-138.3 96.5 1.1 34.8 25.9 117 118 A P T 3 S+ 0 0 58 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.822 93.7 38.9 -50.0 -36.2 4.6 36.3 26.1 118 119 A L T 3 S+ 0 0 53 1,-0.2 13,-0.1 10,-0.0 2,-0.0 0.328 118.8 47.5 -98.1 4.3 3.6 39.5 24.3 119 120 A L S < S+ 0 0 8 -3,-1.8 2,-0.4 2,-0.0 -1,-0.2 -0.477 75.1 131.8-144.9 70.2 0.2 39.9 25.8 120 121 A A - 0 0 50 -3,-0.3 7,-0.1 2,-0.1 -5,-0.0 -0.930 48.0 -61.7-126.4 145.7 0.4 39.5 29.6 121 122 A G S S+ 0 0 56 -2,-0.4 2,-0.2 2,-0.1 -1,-0.1 -0.114 85.8 60.2 -72.0 170.9 -1.1 41.7 32.2 122 123 A P S S+ 0 0 100 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 0.616 121.4 10.7 -81.2-179.8 -1.3 44.2 33.5 123 124 A D S > S+ 0 0 98 -2,-0.2 4,-2.0 3,-0.1 5,-0.2 0.882 74.3 159.9 59.7 41.1 -2.6 46.7 30.9 124 125 A R H > + 0 0 55 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.871 69.3 58.0 -59.1 -36.3 -3.2 44.0 28.4 125 126 A A H > S+ 0 0 29 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.933 105.8 49.3 -64.3 -40.1 -5.6 46.2 26.4 126 127 A E H > S+ 0 0 99 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.934 111.9 48.7 -60.9 -45.3 -2.8 48.8 25.9 127 128 A K H X S+ 0 0 78 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.889 111.2 50.5 -60.5 -41.9 -0.4 46.0 24.8 128 129 A Y H X S+ 0 0 1 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.952 109.6 49.5 -65.8 -47.9 -3.1 44.7 22.4 129 130 A R H X S+ 0 0 122 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.886 110.1 52.5 -56.1 -39.0 -3.7 48.2 20.9 130 131 A A H X S+ 0 0 59 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.912 110.0 46.9 -61.4 -48.5 0.1 48.5 20.4 131 132 A L H X S+ 0 0 27 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.910 113.6 49.9 -58.1 -44.4 0.3 45.2 18.5 132 133 A M H X S+ 0 0 53 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.938 109.8 49.8 -61.1 -50.5 -2.6 46.2 16.4 133 134 A A H < S+ 0 0 74 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.912 117.6 39.7 -56.0 -43.7 -1.2 49.5 15.5 134 135 A K H < S+ 0 0 164 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.899 121.4 40.5 -73.2 -43.0 2.1 48.1 14.5 135 136 A R H >X S+ 0 0 13 -4,-2.9 4,-2.3 -5,-0.2 3,-0.8 0.726 89.7 86.5 -85.3 -24.8 0.9 45.0 12.7 136 137 A A H 3X S+ 0 0 14 -4,-2.5 4,-2.3 -5,-0.3 -1,-0.2 0.871 92.1 45.7 -42.0 -54.3 -2.1 46.3 10.8 137 138 A P H 3> S+ 0 0 49 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.830 112.0 53.7 -61.5 -31.5 -0.2 47.5 7.8 138 139 A L H <> S+ 0 0 23 -3,-0.8 4,-1.6 -4,-0.4 -2,-0.2 0.906 108.5 47.2 -73.4 -43.1 1.8 44.2 7.7 139 140 A Y H X S+ 0 0 1 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.938 113.9 49.5 -57.1 -48.5 -1.4 42.1 7.7 140 141 A R H < S+ 0 0 109 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.877 106.3 56.2 -58.3 -39.6 -2.8 44.3 4.9 141 142 A R H < S+ 0 0 154 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.863 116.4 34.4 -62.9 -40.6 0.4 44.1 2.9 142 143 A V H < S+ 0 0 21 -4,-1.6 -1,-0.2 -3,-0.1 -2,-0.2 0.714 95.2 105.1 -86.3 -20.7 0.4 40.2 2.7 143 144 A A < - 0 0 20 -4,-1.8 -46,-0.2 -5,-0.2 3,-0.1 -0.333 38.8-177.3 -83.1 145.1 -3.5 39.5 2.6 144 145 A T S S+ 0 0 78 -48,-3.9 2,-0.3 1,-0.4 -47,-0.2 0.593 81.8 21.2-105.7 -15.0 -5.5 38.4 -0.5 145 146 A M E S-d 97 0A 24 -49,-1.7 -47,-2.8 2,-0.0 2,-0.4 -0.971 70.3-154.4-150.2 136.4 -8.9 38.3 1.2 146 147 A R E -d 98 0A 118 -2,-0.3 2,-0.4 -49,-0.2 -47,-0.2 -0.941 10.6-170.9-113.9 138.4 -9.9 40.2 4.4 147 148 A V E -d 99 0A 5 -49,-2.6 -47,-2.4 -2,-0.4 2,-0.7 -0.996 20.5-131.9-132.3 134.3 -12.8 39.0 6.7 148 149 A D E +d 100 0A 81 -2,-0.4 4,-0.4 -49,-0.2 3,-0.3 -0.691 24.7 173.5 -82.0 112.0 -14.4 40.8 9.7 149 150 A T + 0 0 10 -49,-2.3 -48,-0.1 -2,-0.7 -1,-0.1 0.428 51.2 100.3 -96.5 10.4 -14.7 38.5 12.7 150 151 A N S S- 0 0 18 -50,-0.3 -1,-0.2 1,-0.2 -49,-0.1 0.837 102.7 -1.7 -65.9 -38.1 -15.9 41.1 15.1 151 152 A R S S+ 0 0 212 -3,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.599 103.7 100.7-127.2 -33.4 -19.6 40.3 15.1 152 153 A R S S- 0 0 159 -4,-0.4 3,-0.0 1,-0.1 0, 0.0 -0.326 77.5-110.3 -66.2 141.5 -20.3 37.5 12.8 153 154 A N > - 0 0 96 1,-0.1 4,-1.8 2,-0.0 3,-0.4 -0.447 34.4-118.0 -55.5 144.1 -20.7 34.0 14.0 154 155 A P H > S+ 0 0 43 0, 0.0 4,-2.4 0, 0.0 3,-0.4 0.992 112.6 59.0 -45.8 -73.0 -17.6 32.0 12.9 155 156 A G H > S+ 0 0 13 1,-0.3 4,-0.8 2,-0.2 -2,-0.0 0.705 110.6 49.7 -36.1 -29.9 -19.4 29.5 10.7 156 157 A A H >> S+ 0 0 7 -3,-0.4 4,-1.9 2,-0.2 3,-1.3 0.960 103.1 52.3 -72.8 -61.2 -20.5 32.6 8.9 157 158 A V H 3X S+ 0 0 3 -4,-1.8 4,-1.2 -3,-0.4 -2,-0.2 0.849 109.9 56.7 -45.3 -34.9 -17.2 34.5 8.4 158 159 A V H 3X S+ 0 0 7 -4,-2.4 4,-3.1 2,-0.2 5,-0.4 0.912 98.7 55.4 -66.7 -38.7 -16.2 31.2 6.9 159 160 A R H X S+ 0 0 60 -4,-2.1 4,-0.8 -5,-0.4 3,-0.7 0.959 113.2 49.1 -64.2 -51.1 -17.5 31.4 -1.1 164 165 A R H >< S+ 0 0 126 -4,-1.7 3,-0.7 -5,-0.4 -2,-0.2 0.870 103.9 57.1 -55.8 -49.7 -14.8 34.0 -1.7 165 166 A L H 3< S+ 0 0 54 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.867 107.8 54.5 -47.6 -35.4 -12.0 31.6 -2.6 166 167 A Q H << S+ 0 0 150 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.758 101.0 51.0 -81.0 -30.3 -14.3 30.3 -5.3 167 168 A V S << S- 0 0 94 -4,-0.8 2,-0.0 -3,-0.7 0, 0.0 -0.692 96.2 -74.9-114.8 160.8 -15.3 33.3 -7.4 168 169 A P 0 0 120 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.332 360.0 360.0 -62.1 130.7 -13.3 36.0 -9.1 169 170 A S 0 0 173 -4,-0.1 -5,-0.0 -2,-0.0 -4,-0.0 -0.978 360.0 360.0 140.8 360.0 -11.8 38.9 -7.0