==== 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 2IYW . COMPND 2 MOLECULE: SHIKIMATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.D.HARTMANN,G.P.BOURENKOV,A.OBERSCHALL,N.STRIZHOV, . 178 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10033.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 119 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 9.6 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 . 6 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 41.0 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 1 1 1 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 62 0, 0.0 68,-0.1 0, 0.0 67,-0.1 0.000 360.0 360.0 360.0 148.6 13.0 21.6 2.0 2 3 A P - 0 0 8 0, 0.0 93,-0.5 0, 0.0 71,-0.2 -0.199 360.0-134.5 -56.7 144.6 16.6 20.6 1.9 3 4 A K S S- 0 0 85 70,-1.8 2,-0.3 69,-0.4 71,-0.2 0.861 92.2 -0.5 -60.5 -36.2 18.9 21.5 4.8 4 5 A A E -a 74 0A 0 69,-1.1 71,-2.6 2,-0.0 2,-0.5 -0.964 59.5-152.0-156.9 138.9 21.4 22.7 2.2 5 6 A V E -ab 75 96A 0 90,-2.2 92,-2.7 -2,-0.3 2,-0.4 -0.980 23.9-148.9-109.2 117.4 21.6 22.9 -1.6 6 7 A L E +ab 76 97A 0 69,-3.1 71,-2.4 -2,-0.5 2,-0.3 -0.771 20.5 173.2 -92.7 131.5 25.2 22.7 -2.8 7 8 A V E + b 0 98A 0 90,-2.5 92,-2.6 -2,-0.4 2,-0.3 -0.951 16.4 111.9-132.2 154.3 26.3 24.5 -6.0 8 9 A G - 0 0 0 -2,-0.3 92,-0.1 69,-0.3 3,-0.1 -0.882 57.6 -64.8 162.2 169.6 29.7 25.1 -7.6 9 10 A L S > S- 0 0 2 90,-0.5 3,-2.2 -2,-0.3 5,-0.3 -0.126 71.5 -66.9 -69.9 172.0 32.1 24.3 -10.4 10 11 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.2 0, 0.0 99,-0.1 -0.391 126.3 18.1 -61.4 134.6 33.6 20.9 -11.3 11 12 A G T 3 S+ 0 0 23 98,-0.1 -2,-0.1 -3,-0.1 98,-0.0 0.373 87.6 118.1 83.4 -2.6 35.9 19.9 -8.5 12 13 A S S < S- 0 0 1 -3,-2.2 -3,-0.1 89,-0.1 -5,-0.1 0.737 91.7 -99.4 -68.0 -22.3 34.5 22.4 -6.0 13 14 A G S >>S+ 0 0 11 -4,-0.3 4,-3.1 -5,-0.1 5,-0.7 0.582 73.0 143.4 116.4 17.8 33.4 19.5 -3.7 14 15 A K H >5S+ 0 0 32 -5,-0.3 4,-1.2 1,-0.2 5,-0.1 0.903 84.2 36.0 -55.0 -41.3 29.7 18.9 -4.4 15 16 A S H >5S+ 0 0 64 3,-0.2 4,-2.8 2,-0.2 5,-0.2 0.968 122.4 42.9 -75.2 -54.4 30.2 15.1 -4.0 16 17 A T H >5S+ 0 0 58 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.923 122.2 38.5 -57.1 -51.9 32.8 15.1 -1.2 17 18 A I H X5S+ 0 0 7 -4,-3.1 4,-2.9 2,-0.2 5,-0.3 0.868 112.8 59.2 -69.8 -38.8 31.1 17.9 0.8 18 19 A G H XS+ 0 0 6 -4,-2.1 5,-2.2 -5,-0.3 4,-1.3 0.882 111.9 49.8 -62.8 -37.2 24.9 14.6 5.0 23 24 A K H <5S+ 0 0 158 -4,-2.4 3,-0.4 -5,-0.2 -2,-0.2 0.953 110.8 48.7 -64.9 -47.6 26.8 12.3 7.3 24 25 A A H <5S+ 0 0 60 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.869 117.6 40.9 -59.7 -38.4 27.4 15.0 9.9 25 26 A L H <5S- 0 0 64 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.640 105.9-126.0 -85.5 -17.0 23.7 16.0 9.8 26 27 A G T <5 + 0 0 67 -4,-1.3 2,-0.3 -3,-0.4 -3,-0.2 0.923 66.9 125.5 69.8 44.7 22.4 12.4 9.7 27 28 A V < - 0 0 47 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.1 -0.838 63.8 -85.8-131.0 169.3 20.3 13.1 6.6 28 29 A G - 0 0 40 -2,-0.3 46,-2.6 -3,-0.1 2,-0.5 -0.342 33.3-141.6 -74.6 153.8 19.8 11.8 3.0 29 30 A L E -c 74 0A 74 44,-0.2 2,-0.4 -2,-0.1 46,-0.2 -0.979 18.5-179.7-121.9 126.8 21.9 12.9 0.1 30 31 A L E -c 75 0A 49 44,-2.3 46,-2.6 -2,-0.5 2,-0.5 -0.994 11.0-162.8-128.0 132.1 20.5 13.5 -3.3 31 32 A D E > -c 76 0A 35 -2,-0.4 4,-2.7 44,-0.2 46,-0.2 -0.967 15.8-144.5-113.9 125.9 22.4 14.6 -6.5 32 33 A T H > S+ 0 0 0 44,-2.8 4,-2.1 -2,-0.5 5,-0.1 0.823 98.8 54.4 -67.3 -30.6 20.3 16.0 -9.3 33 34 A D H > S+ 0 0 52 43,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.933 112.2 44.2 -63.0 -47.0 22.4 14.5 -12.1 34 35 A V H > S+ 0 0 67 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.927 111.9 54.6 -60.2 -44.5 22.1 11.0 -10.5 35 36 A A H X S+ 0 0 15 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.844 105.4 52.5 -59.2 -37.0 18.3 11.7 -10.0 36 37 A I H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 6,-0.3 0.929 111.4 46.1 -64.7 -46.0 17.9 12.5 -13.7 37 38 A E H X S+ 0 0 80 -4,-1.8 4,-2.1 1,-0.2 5,-0.3 0.876 113.2 50.4 -63.9 -36.7 19.5 9.2 -14.7 38 39 A Q H < S+ 0 0 143 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.775 113.4 45.2 -70.1 -28.8 17.4 7.4 -12.1 39 40 A R H < S+ 0 0 198 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.684 126.5 26.9 -88.5 -23.6 14.1 9.0 -13.4 40 41 A T H < S- 0 0 47 -4,-1.5 -2,-0.2 2,-0.2 -3,-0.2 0.618 89.2-131.8-112.2 -24.4 14.8 8.5 -17.1 41 42 A G S < S+ 0 0 71 -4,-2.1 2,-0.4 -5,-0.3 -4,-0.1 0.758 73.4 112.9 67.0 25.8 17.1 5.4 -17.4 42 43 A R S S- 0 0 80 -6,-0.3 -1,-0.2 -5,-0.3 -2,-0.2 -0.983 71.2-114.4-128.8 138.7 19.2 7.5 -19.7 43 44 A S > - 0 0 44 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.368 26.6-118.1 -66.3 153.5 22.8 8.8 -19.2 44 45 A I H > S+ 0 0 33 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.931 116.7 53.3 -54.8 -48.3 23.3 12.6 -19.0 45 46 A A H > S+ 0 0 68 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.896 108.4 49.3 -56.0 -44.9 25.5 12.4 -22.0 46 47 A D H > S+ 0 0 93 2,-0.2 4,-2.7 1,-0.2 5,-0.4 0.879 108.3 52.2 -64.0 -41.0 22.8 10.6 -24.0 47 48 A I H X>S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.8 0.956 114.2 44.4 -60.6 -47.8 20.1 13.0 -23.1 48 49 A F H X5S+ 0 0 67 -4,-2.4 4,-1.3 3,-0.2 -2,-0.2 0.950 117.4 43.1 -56.5 -53.9 22.4 15.9 -24.3 49 50 A A H <5S+ 0 0 86 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.883 125.5 33.7 -62.4 -39.8 23.5 14.1 -27.5 50 51 A T H <5S+ 0 0 99 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.919 132.0 23.1 -86.6 -46.8 20.1 12.9 -28.4 51 52 A D H <5S- 0 0 61 -4,-2.8 4,-0.4 -5,-0.4 -3,-0.2 0.662 103.5-119.7 -98.2 -21.9 17.6 15.6 -27.2 52 53 A G X< - 0 0 29 -4,-1.3 4,-2.0 -5,-0.8 3,-0.3 -0.024 33.5 -73.7 93.7 160.1 19.8 18.7 -27.1 53 54 A E H > S+ 0 0 88 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.852 125.9 57.0 -59.1 -38.8 20.8 21.0 -24.2 54 55 A Q H > S+ 0 0 147 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.895 108.8 44.1 -66.0 -40.0 17.4 22.7 -24.0 55 56 A E H > S+ 0 0 61 -4,-0.4 4,-2.2 -3,-0.3 -1,-0.2 0.857 111.8 54.5 -72.6 -33.9 15.5 19.4 -23.4 56 57 A F H X S+ 0 0 3 -4,-2.0 4,-2.9 1,-0.2 -2,-0.2 0.932 108.3 49.6 -58.1 -45.5 18.1 18.3 -20.9 57 58 A R H X S+ 0 0 18 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.847 109.1 52.9 -62.6 -34.5 17.5 21.6 -19.0 58 59 A R H X S+ 0 0 124 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.936 112.6 42.3 -64.1 -51.0 13.8 21.0 -19.1 59 60 A I H X S+ 0 0 12 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.920 115.2 52.5 -60.3 -46.0 14.1 17.5 -17.6 60 61 A E H X S+ 0 0 1 -4,-2.9 4,-2.5 -5,-0.2 -2,-0.2 0.893 106.6 51.5 -56.4 -48.1 16.7 18.9 -15.1 61 62 A E H X S+ 0 0 46 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.928 109.0 50.6 -61.0 -44.4 14.4 21.7 -14.0 62 63 A D H X S+ 0 0 87 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.921 112.5 47.1 -57.1 -43.7 11.6 19.3 -13.2 63 64 A V H X S+ 0 0 19 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.900 113.0 48.6 -65.1 -42.3 13.9 17.1 -11.2 64 65 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.939 111.7 49.2 -62.4 -49.3 15.3 20.1 -9.3 65 66 A R H X S+ 0 0 108 -4,-2.9 4,-1.5 1,-0.2 -2,-0.2 0.919 111.7 48.9 -59.9 -43.3 11.9 21.4 -8.5 66 67 A A H X S+ 0 0 48 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.919 112.4 48.2 -60.9 -45.7 10.7 18.0 -7.3 67 68 A A H X S+ 0 0 8 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.878 108.3 53.5 -63.8 -40.3 13.8 17.6 -5.1 68 69 A L H < S+ 0 0 8 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.846 116.4 41.3 -61.9 -31.8 13.4 21.1 -3.6 69 70 A A H < S+ 0 0 71 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.874 127.4 27.1 -79.8 -40.7 9.8 20.2 -2.7 70 71 A D H < S+ 0 0 131 -4,-2.4 2,-0.4 -5,-0.1 -3,-0.2 0.643 97.5 85.3-105.5 -22.4 10.3 16.6 -1.4 71 72 A H < - 0 0 33 -4,-2.5 4,-0.1 -5,-0.2 -41,-0.0 -0.768 41.9-177.3 -97.7 129.6 13.9 16.2 -0.1 72 73 A D + 0 0 103 -2,-0.4 -69,-0.4 -70,-0.2 -1,-0.1 0.511 66.1 58.3 -97.5 -8.1 14.7 17.1 3.5 73 74 A G S S- 0 0 2 -71,-0.2 -70,-1.8 1,-0.2 -69,-1.1 0.335 103.6 -38.2 -98.4-140.2 18.4 16.4 3.5 74 75 A V E -ac 4 29A 0 -46,-2.6 -44,-2.3 -71,-0.2 2,-0.4 -0.810 52.5-166.7 -92.6 135.6 21.4 17.6 1.4 75 76 A L E -ac 5 30A 0 -71,-2.6 -69,-3.1 -2,-0.4 2,-0.4 -0.971 4.3-161.0-120.4 131.4 20.9 18.3 -2.3 76 77 A S E -ac 6 31A 3 -46,-2.6 -44,-2.8 -2,-0.4 2,-0.4 -0.958 13.4-141.9-113.3 135.8 23.7 18.8 -4.8 77 78 A L - 0 0 2 -71,-2.4 -69,-0.3 -2,-0.4 -63,-0.1 -0.778 19.6-112.0 -98.8 134.7 23.0 20.5 -8.1 78 79 A G > - 0 0 2 -2,-0.4 3,-1.8 1,-0.1 4,-0.4 -0.318 42.0-104.3 -56.1 147.7 24.5 19.6 -11.5 79 80 A G T 3 S+ 0 0 25 1,-0.3 3,-0.3 2,-0.1 -1,-0.1 0.715 113.7 42.4 -54.8 -34.5 26.8 22.3 -12.7 80 81 A G T > S+ 0 0 7 1,-0.2 3,-1.8 2,-0.1 -1,-0.3 0.432 81.9 97.3 -97.6 -0.1 24.6 23.9 -15.3 81 82 A A G X S+ 0 0 0 -3,-1.8 3,-2.1 1,-0.3 6,-0.3 0.867 77.4 62.5 -57.1 -38.7 21.2 23.8 -13.6 82 83 A V G 3 S+ 0 0 2 -4,-0.4 -1,-0.3 -3,-0.3 6,-0.2 0.645 86.0 74.5 -66.7 -12.5 21.6 27.5 -12.5 83 84 A T G < S+ 0 0 43 -3,-1.8 -1,-0.3 4,-0.1 -2,-0.2 0.659 80.4 86.2 -69.5 -16.6 21.7 28.5 -16.2 84 85 A S S X> S- 0 0 9 -3,-2.1 4,-2.1 -4,-0.3 3,-0.8 -0.774 72.8-149.7 -85.7 120.3 17.9 27.9 -16.2 85 86 A P H 3> S+ 0 0 90 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.856 98.9 56.2 -56.3 -35.0 15.9 30.9 -15.1 86 87 A G H 3> S+ 0 0 17 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.793 105.5 50.8 -66.4 -31.4 13.2 28.6 -13.7 87 88 A V H <> S+ 0 0 0 -3,-0.8 4,-2.0 -6,-0.3 -1,-0.2 0.908 109.3 50.2 -71.5 -43.9 15.8 26.9 -11.5 88 89 A R H X S+ 0 0 75 -4,-2.1 4,-0.8 -7,-0.2 -2,-0.2 0.901 112.8 48.1 -58.3 -38.6 17.0 30.2 -10.2 89 90 A A H >< S+ 0 0 63 -4,-2.2 3,-0.8 -5,-0.2 -2,-0.2 0.943 110.3 51.1 -65.6 -46.6 13.4 31.1 -9.4 90 91 A A H 3< S+ 0 0 16 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.810 106.5 55.3 -60.0 -33.4 12.8 27.7 -7.7 91 92 A L H >< S+ 0 0 3 -4,-2.0 3,-2.8 2,-0.1 -1,-0.2 0.746 77.3 113.0 -73.9 -24.5 15.8 28.1 -5.5 92 93 A A T << S+ 0 0 80 -4,-0.8 3,-0.1 -3,-0.8 50,-0.0 -0.281 82.4 23.7 -57.9 121.9 14.8 31.5 -4.0 93 94 A G T 3 S+ 0 0 85 1,-0.4 -1,-0.3 -2,-0.0 2,-0.1 0.115 102.1 106.8 106.7 -19.7 14.0 30.9 -0.4 94 95 A H S < S- 0 0 38 -3,-2.8 2,-0.8 -4,-0.1 -1,-0.4 -0.428 82.2-100.3 -85.7 165.6 16.2 27.8 0.0 95 96 A T - 0 0 52 -93,-0.5 -90,-2.2 -2,-0.1 2,-0.5 -0.812 45.3-173.9 -85.0 111.0 19.6 27.5 1.8 96 97 A V E -b 5 0A 0 -2,-0.8 48,-3.1 -92,-0.2 49,-2.1 -0.948 8.7-163.8-119.7 112.5 22.1 27.6 -1.1 97 98 A V E -bd 6 145A 0 -92,-2.7 -90,-2.5 -2,-0.5 2,-0.8 -0.871 6.0-155.3-103.2 114.9 25.7 27.0 -0.3 98 99 A Y E -bd 7 146A 10 47,-2.8 49,-2.7 -2,-0.6 2,-0.9 -0.823 5.7-151.5 -94.5 110.2 28.2 28.0 -3.1 99 100 A L E - d 0 147A 0 -92,-2.6 -90,-0.5 -2,-0.8 2,-0.3 -0.759 21.4-151.6 -81.2 106.1 31.4 26.1 -2.8 100 101 A E E + d 0 148A 32 47,-2.8 49,-2.5 -2,-0.9 2,-0.3 -0.587 22.7 165.6 -87.3 142.0 33.9 28.5 -4.3 101 102 A I - 0 0 6 -2,-0.3 2,-0.1 47,-0.2 -92,-0.1 -0.990 31.4-118.0-149.7 151.2 37.1 27.4 -6.0 102 103 A S > - 0 0 41 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.440 31.2-111.8 -81.6 167.0 39.8 29.1 -8.3 103 104 A A H > S+ 0 0 28 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.930 117.8 51.4 -61.2 -46.1 40.4 28.0 -11.9 104 105 A A H > S+ 0 0 69 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.906 114.5 42.4 -61.5 -43.7 43.9 26.6 -10.9 105 106 A E H > S+ 0 0 55 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.862 112.4 53.9 -71.7 -35.3 42.5 24.5 -8.1 106 107 A G H < S+ 0 0 0 -4,-2.4 4,-0.4 2,-0.2 -2,-0.2 0.913 110.1 46.9 -64.8 -42.8 39.4 23.4 -10.1 107 108 A V H ><>S+ 0 0 13 -4,-2.7 5,-2.8 2,-0.2 3,-1.1 0.939 113.6 48.4 -63.2 -47.3 41.7 22.1 -12.9 108 109 A R H ><5S+ 0 0 148 -4,-2.0 3,-1.2 1,-0.2 -2,-0.2 0.925 111.7 49.8 -56.3 -47.7 44.0 20.3 -10.3 109 110 A R T 3<5S+ 0 0 78 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.453 108.4 53.9 -76.9 -1.1 41.0 18.8 -8.5 110 111 A T T < 5S- 0 0 40 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 -0.040 135.6 -72.6-121.2 31.3 39.5 17.5 -11.8 111 112 A G T < 5S- 0 0 78 -3,-1.2 -3,-0.2 3,-0.0 -2,-0.1 0.352 75.6 -95.4 102.6 -4.3 42.6 15.6 -13.1 112 113 A G < - 0 0 23 -5,-2.8 -4,-0.1 -6,-0.2 2,-0.1 -0.253 60.5 -39.1 90.0 180.0 44.9 18.4 -14.1 113 114 A N - 0 0 83 11,-0.1 2,-0.2 1,-0.1 3,-0.0 -0.336 58.4-131.0 -79.7 164.4 45.6 20.1 -17.4 114 115 A T - 0 0 72 1,-0.1 11,-0.2 -2,-0.1 2,-0.1 -0.676 29.0 -81.6-112.8 165.7 45.7 18.2 -20.8 115 116 A V - 0 0 129 -2,-0.2 9,-0.1 8,-0.1 -1,-0.1 -0.445 44.8-128.0 -61.4 138.4 48.1 18.0 -23.8 116 117 A R - 0 0 92 1,-0.2 7,-0.1 -2,-0.1 3,-0.1 -0.848 15.9-162.0 -96.2 109.2 47.4 20.9 -26.2 117 118 A P S S+ 0 0 114 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.922 78.9 23.1 -56.4 -50.3 46.9 19.6 -29.7 118 119 A L > - 0 0 102 4,-0.2 3,-2.2 1,-0.1 0, 0.0 -0.982 68.8-140.4-124.3 129.3 47.5 22.9 -31.4 119 120 A L T 3 S+ 0 0 119 -2,-0.4 -1,-0.1 1,-0.3 -3,-0.0 0.833 107.8 53.0 -48.7 -38.1 49.5 25.9 -30.0 120 121 A A T 3 S+ 0 0 105 2,-0.1 -1,-0.3 -3,-0.1 0, 0.0 0.548 105.5 67.8 -78.8 -8.8 46.9 28.2 -31.5 121 122 A G S < S- 0 0 14 -3,-2.2 2,-0.1 1,-0.1 -5,-0.0 -0.551 88.8 -84.4-109.9 176.7 43.9 26.3 -29.8 122 123 A P - 0 0 70 0, 0.0 2,-0.2 0, 0.0 -4,-0.2 -0.422 28.9-152.3 -87.3 151.5 42.7 25.8 -26.2 123 124 A D > - 0 0 11 -2,-0.1 4,-2.0 -7,-0.1 3,-0.4 -0.586 41.2 -89.4-107.4 176.8 43.8 23.4 -23.5 124 125 A R H > S+ 0 0 69 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.866 125.2 55.5 -55.5 -40.5 41.7 22.0 -20.6 125 126 A A H > S+ 0 0 33 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.903 108.6 48.0 -61.7 -38.8 42.7 24.8 -18.3 126 127 A E H > S+ 0 0 73 -3,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.887 109.5 51.6 -72.4 -37.3 41.4 27.4 -20.8 127 128 A K H X S+ 0 0 137 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.885 110.3 50.5 -63.2 -40.3 38.1 25.6 -21.3 128 129 A Y H X S+ 0 0 12 -4,-2.2 4,-2.8 -5,-0.2 -2,-0.2 0.916 106.2 54.6 -61.9 -43.2 37.7 25.5 -17.5 129 130 A R H X S+ 0 0 174 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.900 108.7 49.7 -58.2 -39.4 38.4 29.3 -17.3 130 131 A A H X S+ 0 0 53 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.897 110.2 48.5 -65.9 -43.0 35.6 29.8 -19.8 131 132 A L H X S+ 0 0 47 -4,-1.9 4,-2.6 2,-0.2 5,-0.3 0.912 112.4 50.1 -64.2 -42.6 33.1 27.7 -17.9 132 133 A M H X S+ 0 0 44 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.941 105.6 55.4 -59.2 -51.4 34.1 29.6 -14.7 133 134 A A H < S+ 0 0 73 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.824 117.1 36.9 -51.4 -36.2 33.6 33.0 -16.3 134 135 A K H < S+ 0 0 135 -4,-1.3 4,-0.3 -3,-0.2 -1,-0.2 0.812 123.9 37.3 -87.8 -36.2 30.0 32.0 -17.3 135 136 A R H >X S+ 0 0 32 -4,-2.6 4,-2.0 -5,-0.1 3,-0.9 0.847 101.1 69.0 -86.8 -38.5 28.9 29.9 -14.3 136 137 A A H 3X S+ 0 0 16 -4,-2.6 4,-2.4 -5,-0.3 5,-0.2 0.855 96.2 53.3 -58.7 -42.0 30.5 31.8 -11.3 137 138 A P H 3> S+ 0 0 67 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.859 110.0 50.2 -60.6 -32.3 28.3 34.9 -11.6 138 139 A L H <> S+ 0 0 36 -3,-0.9 4,-2.0 -4,-0.3 -2,-0.2 0.874 108.6 50.3 -74.2 -40.3 25.2 32.7 -11.5 139 140 A Y H X S+ 0 0 4 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.902 110.9 51.3 -61.3 -43.5 26.3 30.8 -8.4 140 141 A R H < S+ 0 0 144 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.907 108.2 52.1 -56.6 -45.7 27.0 34.1 -6.7 141 142 A R H < S+ 0 0 197 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.924 116.1 38.2 -57.4 -48.8 23.5 35.3 -7.6 142 143 A V H < S+ 0 0 22 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.639 93.5 110.4 -81.6 -15.8 21.7 32.3 -6.1 143 144 A A < + 0 0 22 -4,-1.4 -46,-0.2 -3,-0.2 3,-0.1 -0.236 36.2 177.4 -65.4 148.5 23.9 31.8 -3.1 144 145 A T S S+ 0 0 93 -48,-3.1 2,-0.3 1,-0.4 -47,-0.2 0.439 84.0 29.5-114.6 -16.3 22.8 32.4 0.6 145 146 A M E S-d 97 0A 23 -49,-2.1 -47,-2.8 2,-0.0 2,-0.5 -0.978 70.6-160.1-140.5 129.4 26.2 31.2 1.9 146 147 A R E -d 98 0A 116 -2,-0.3 2,-0.5 -49,-0.2 -47,-0.2 -0.954 8.9-172.4-111.1 128.7 29.5 31.4 0.1 147 148 A V E -d 99 0A 0 -49,-2.7 -47,-2.8 -2,-0.5 2,-0.5 -0.962 18.6-140.0-125.2 116.2 32.4 29.1 1.3 148 149 A D E +d 100 0A 67 -2,-0.5 -47,-0.2 -49,-0.2 3,-0.1 -0.607 21.4 176.8 -71.4 119.1 36.0 29.3 -0.1 149 150 A T + 0 0 3 -49,-2.5 3,-0.5 -2,-0.5 -1,-0.1 0.386 56.7 93.4-102.1 0.6 37.3 25.8 -0.6 150 151 A N S S+ 0 0 46 -50,-0.2 -1,-0.1 1,-0.2 -49,-0.1 0.879 103.8 18.3 -62.7 -38.2 40.7 26.8 -2.0 151 152 A R S S+ 0 0 235 -3,-0.1 2,-0.4 2,-0.1 -1,-0.2 0.043 110.5 84.1-125.8 22.8 42.5 26.7 1.3 152 153 A R - 0 0 90 -3,-0.5 0, 0.0 4,-0.0 0, 0.0 -0.998 69.7-136.6-122.1 132.4 40.1 24.6 3.5 153 154 A N > - 0 0 103 -2,-0.4 4,-2.2 1,-0.1 3,-0.3 -0.302 39.2 -93.5 -74.1 168.0 40.2 20.8 3.5 154 155 A P H > S+ 0 0 48 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.867 125.2 53.4 -56.8 -38.9 36.8 19.0 3.4 155 156 A G H > S+ 0 0 12 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.909 111.2 46.9 -60.3 -43.6 36.5 18.6 7.2 156 157 A A H > S+ 0 0 20 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.861 110.9 51.5 -64.4 -40.8 37.0 22.4 7.6 157 158 A V H X S+ 0 0 1 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.926 111.1 48.0 -60.9 -46.0 34.5 23.2 4.8 158 159 A V H X S+ 0 0 10 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.927 111.3 49.6 -64.7 -43.3 31.9 21.0 6.5 159 160 A R H X S+ 0 0 161 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.900 109.9 52.3 -62.9 -38.3 32.5 22.6 10.0 160 161 A H H < S+ 0 0 33 -4,-2.1 4,-0.3 2,-0.2 -2,-0.2 0.923 112.8 44.4 -60.7 -46.1 32.2 26.1 8.4 161 162 A I H >< S+ 0 0 0 -4,-2.2 3,-2.0 1,-0.2 4,-0.3 0.945 111.0 52.8 -65.1 -47.8 28.8 25.2 6.9 162 163 A L H >< S+ 0 0 54 -4,-2.8 3,-1.5 1,-0.3 -1,-0.2 0.892 103.4 57.8 -57.4 -40.5 27.5 23.5 10.0 163 164 A S T 3< S+ 0 0 58 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.617 112.9 41.5 -64.3 -12.6 28.3 26.5 12.1 164 165 A R T < S+ 0 0 134 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.232 109.2 57.2-120.9 10.5 26.0 28.6 9.7 165 166 A L S < S+ 0 0 29 -3,-1.5 -2,-0.1 -4,-0.3 -3,-0.1 0.071 73.7 148.4-121.3 18.6 23.2 26.1 9.3 166 167 A Q - 0 0 157 -4,-0.2 -3,-0.1 -3,-0.1 -4,-0.0 -0.147 31.3-158.3 -68.4 149.7 22.2 25.6 13.0 167 168 A V - 0 0 122 2,-0.0 -1,-0.1 0, 0.0 2,-0.1 -0.950 14.9-134.5-128.5 112.3 18.6 24.9 14.0 168 169 A P - 0 0 110 0, 0.0 3,-0.0 0, 0.0 0, 0.0 -0.396 25.3-118.4 -64.1 140.7 17.5 25.8 17.6 169 170 A S > - 0 0 60 1,-0.1 3,-1.7 -2,-0.1 4,-0.3 -0.717 16.6-154.4 -80.0 119.3 15.4 22.9 19.2 170 171 A P T 3 S+ 0 0 138 0, 0.0 3,-0.2 0, 0.0 4,-0.2 0.773 95.6 47.1 -65.9 -25.3 11.9 24.3 20.0 171 172 A S T 3> S+ 0 0 67 1,-0.2 4,-2.5 2,-0.1 -2,-0.0 0.178 80.0 113.6 -97.3 15.8 11.4 21.7 22.8 172 173 A E H <> S+ 0 0 126 -3,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.912 75.7 44.9 -55.4 -54.2 14.9 22.4 24.3 173 174 A A H >> S+ 0 0 67 -4,-0.3 3,-0.7 -3,-0.2 4,-0.5 0.964 114.3 48.2 -54.7 -58.5 13.7 23.9 27.6 174 175 A A H >4 S+ 0 0 50 1,-0.2 3,-1.8 -4,-0.2 4,-0.3 0.859 103.4 62.7 -53.7 -42.3 11.0 21.3 28.2 175 176 A T H >< S+ 0 0 92 -4,-2.5 3,-1.5 1,-0.3 -1,-0.2 0.892 99.3 54.3 -50.9 -45.6 13.5 18.4 27.5 176 177 A L H << S+ 0 0 155 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.686 105.2 56.4 -61.6 -18.6 15.7 19.5 30.5 177 178 A E T << 0 0 162 -3,-1.8 -1,-0.2 -4,-0.5 -2,-0.2 0.397 360.0 360.0 -96.9 0.9 12.6 19.3 32.7 178 179 A H < 0 0 145 -3,-1.5 -3,-0.0 -4,-0.3 0, 0.0 -0.653 360.0 360.0-122.4 360.0 11.7 15.6 31.9