==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 28-AUG-12 4GSY . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR N.A.LARSEN,N.B.OLIVIER . 384 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17611.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 305 79.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 12.0 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 . 25 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 187 48.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 4.2 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 2 3 1 0 0 1 5 0 0 0 1 0 4 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 6 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 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 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 S 0 0 99 0, 0.0 2,-0.3 0, 0.0 85,-0.2 0.000 360.0 360.0 360.0 155.7 7.7 -25.4 23.1 2 3 A A E -a 86 0A 1 83,-1.5 85,-3.3 2,-0.1 2,-0.6 -0.983 360.0-147.5-154.7 139.2 5.3 -22.4 22.9 3 4 A F E +a 87 0A 0 -2,-0.3 122,-2.3 83,-0.2 123,-1.6 -0.940 25.7 179.2-109.3 107.1 5.7 -18.7 22.6 4 5 A I E -ab 88 126A 0 83,-2.9 85,-2.9 -2,-0.6 2,-0.3 -0.958 7.3-164.8-116.1 121.1 2.9 -17.0 24.5 5 6 A T E -ab 89 127A 0 121,-2.4 123,-2.9 -2,-0.5 2,-0.4 -0.748 7.7-147.7-106.7 154.1 2.6 -13.2 24.6 6 7 A F E +ab 90 128A 0 83,-2.3 85,-2.3 -2,-0.3 2,-0.3 -0.975 19.8 178.8-122.2 131.2 0.5 -11.1 27.0 7 8 A E E + b 0 129A 0 121,-2.7 123,-2.8 -2,-0.4 83,-0.0 -0.929 17.1 114.2-131.6 155.5 -1.0 -7.8 25.9 8 9 A G - 0 0 0 -2,-0.3 123,-0.1 121,-0.2 3,-0.1 -0.804 56.1 -84.8 159.7 162.5 -3.2 -5.1 27.4 9 10 A P > - 0 0 0 0, 0.0 3,-1.2 0, 0.0 5,-0.3 -0.242 64.0 -73.1 -76.5 178.3 -3.2 -1.5 28.6 10 11 A E T 3 S+ 0 0 48 1,-0.2 131,-0.1 2,-0.1 130,-0.1 -0.369 121.9 36.2 -66.8 149.4 -2.1 -0.4 32.1 11 12 A G T 3 S+ 0 0 17 129,-0.2 -1,-0.2 -3,-0.1 129,-0.2 0.498 80.6 111.3 82.1 7.5 -4.6 -1.5 34.7 12 13 A S S < S- 0 0 1 -3,-1.2 -2,-0.1 120,-0.1 125,-0.1 0.491 90.1-115.8 -86.2 -7.1 -5.5 -4.8 33.0 13 14 A G > + 0 0 13 -4,-0.1 4,-2.7 124,-0.1 5,-0.2 0.668 65.8 148.6 78.8 21.8 -3.8 -6.8 35.8 14 15 A K H > + 0 0 17 -5,-0.3 4,-2.8 1,-0.2 5,-0.2 0.882 65.8 49.7 -55.7 -47.1 -1.2 -8.1 33.3 15 16 A T H > S+ 0 0 89 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.913 115.2 43.4 -58.1 -50.0 1.7 -8.4 35.8 16 17 A T H > S+ 0 0 65 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.921 113.9 52.1 -62.4 -45.9 -0.4 -10.3 38.4 17 18 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.939 111.0 45.1 -59.8 -49.8 -1.9 -12.5 35.7 18 19 A I H X S+ 0 0 9 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.940 114.1 49.6 -61.6 -46.7 1.5 -13.6 34.2 19 20 A N H X S+ 0 0 66 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.917 115.2 42.7 -57.2 -47.8 3.0 -14.2 37.6 20 21 A E H X S+ 0 0 95 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.929 114.7 49.2 -67.0 -45.6 0.1 -16.4 38.9 21 22 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 -2,-0.2 0.896 110.6 52.9 -61.3 -39.1 -0.2 -18.3 35.6 22 23 A Y H X S+ 0 0 62 -4,-2.7 4,-2.2 -5,-0.2 -2,-0.2 0.922 106.4 52.5 -58.7 -51.3 3.6 -18.9 35.6 23 24 A H H < S+ 0 0 116 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.815 115.2 42.0 -58.5 -29.8 3.4 -20.4 39.2 24 25 A R H >< S+ 0 0 72 -4,-1.5 3,-0.7 -3,-0.2 4,-0.3 0.843 114.5 48.7 -83.6 -42.7 0.6 -22.8 38.0 25 26 A L H >X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 3,-1.3 0.800 96.7 71.0 -67.6 -31.4 2.2 -23.7 34.6 26 27 A V T 3< S+ 0 0 65 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.1 0.743 86.6 68.4 -60.1 -23.8 5.7 -24.5 36.2 27 28 A K T <4 S+ 0 0 167 -3,-0.7 -1,-0.3 -4,-0.3 -2,-0.2 0.863 119.8 15.6 -60.3 -37.2 4.1 -27.6 37.8 28 29 A D T <4 S+ 0 0 112 -3,-1.3 2,-0.3 -4,-0.3 -2,-0.2 0.567 124.8 46.8-116.0 -16.1 3.7 -29.3 34.4 29 30 A Y S < S- 0 0 58 -4,-2.3 2,-1.0 57,-0.0 56,-0.1 -0.873 77.4-113.3-130.9 158.3 6.0 -27.3 31.9 30 31 A D + 0 0 89 54,-0.3 56,-2.6 -2,-0.3 2,-0.3 -0.863 57.9 173.4 -89.9 105.3 9.5 -25.9 31.7 31 32 A V E -c 86 0A 5 -2,-1.0 2,-0.3 54,-0.2 56,-0.2 -0.898 24.7-171.3-121.9 146.2 8.4 -22.2 31.7 32 33 A I E -c 87 0A 41 54,-2.1 56,-2.8 -2,-0.3 2,-0.4 -0.961 14.2-144.4-131.9 151.8 10.1 -18.9 31.8 33 34 A M E +c 88 0A 63 -2,-0.3 2,-0.3 54,-0.2 56,-0.2 -0.935 32.4 157.1-110.5 138.3 8.6 -15.4 32.3 34 35 A T E -c 89 0A 13 54,-2.4 56,-2.7 -2,-0.4 2,-0.3 -0.961 23.0-168.8-154.8 168.5 10.3 -12.5 30.4 35 36 A R E -c 90 0A 162 -2,-0.3 56,-0.1 54,-0.2 57,-0.1 -0.950 45.5 -52.6-153.4 159.7 9.8 -9.0 29.0 36 37 A E S S+ 0 0 29 54,-0.6 33,-0.1 55,-0.3 32,-0.1 -0.634 122.6 13.0 -81.3 140.9 11.8 -6.8 26.7 37 38 A P S > S+ 0 0 13 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 -0.992 82.4 178.5 -77.7 -15.2 14.7 -6.0 27.0 38 39 A G T 3 S- 0 0 22 1,-0.2 -2,-0.1 5,-0.1 6,-0.0 0.717 73.3 -53.1 61.8 32.4 14.9 -8.8 29.6 39 40 A G T 3 S+ 0 0 51 1,-0.3 -1,-0.2 2,-0.1 -3,-0.1 0.362 91.7 141.9 89.9 -5.3 18.6 -8.5 30.5 40 41 A V <> - 0 0 9 -3,-1.3 4,-2.7 1,-0.1 -1,-0.3 -0.585 53.4-133.9 -69.8 120.8 20.0 -8.8 27.0 41 42 A P H > S+ 0 0 96 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.872 101.2 45.5 -49.8 -48.1 23.0 -6.3 27.0 42 43 A T H > S+ 0 0 26 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.907 115.2 48.8 -61.0 -44.7 22.2 -4.5 23.7 43 44 A G H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.881 110.4 51.2 -62.0 -40.4 18.5 -4.3 24.6 44 45 A E H X S+ 0 0 54 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.899 109.4 50.3 -64.6 -38.8 19.5 -2.9 28.1 45 46 A E H X S+ 0 0 71 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.896 111.8 48.4 -65.4 -40.4 21.7 -0.3 26.4 46 47 A I H X S+ 0 0 2 -4,-2.3 4,-2.3 2,-0.2 3,-0.3 0.935 107.1 55.5 -63.0 -47.0 18.8 0.7 24.1 47 48 A R H X S+ 0 0 118 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.887 104.9 53.5 -53.5 -40.9 16.4 0.9 27.1 48 49 A K H X S+ 0 0 84 -4,-1.8 4,-3.1 2,-0.2 -1,-0.2 0.878 108.0 50.5 -63.0 -39.2 18.9 3.5 28.7 49 50 A I H < S+ 0 0 18 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.942 113.4 45.2 -62.4 -46.4 18.7 5.6 25.6 50 51 A V H < S+ 0 0 33 -4,-2.3 3,-0.4 1,-0.2 -2,-0.2 0.887 124.7 32.7 -64.2 -42.6 14.9 5.5 25.6 51 52 A L H < S+ 0 0 110 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.825 121.0 43.9 -85.2 -43.0 14.6 6.3 29.3 52 53 A E S < S+ 0 0 154 -4,-3.1 2,-0.2 -5,-0.2 -1,-0.2 -0.209 109.3 94.1-100.5 40.2 17.6 8.5 30.1 53 54 A G S S- 0 0 20 -3,-0.4 3,-0.2 3,-0.0 -1,-0.1 -0.752 75.9 -50.2 152.6 164.2 17.2 10.8 27.0 54 55 A N - 0 0 106 -2,-0.2 3,-0.1 1,-0.2 182,-0.1 -0.620 61.7-104.0-138.3 44.8 16.5 12.8 24.9 55 56 A D - 0 0 177 -5,-0.2 -1,-0.2 1,-0.1 2,-0.1 0.980 66.8-138.2 51.0 65.9 12.8 13.8 24.6 56 57 A M - 0 0 32 -6,-0.2 -1,-0.1 -3,-0.2 2,-0.0 -0.225 13.4-109.4 -66.9 138.7 12.6 11.7 21.5 57 58 A D > - 0 0 40 1,-0.1 4,-2.6 -3,-0.1 3,-0.2 -0.335 36.4-127.4 -60.5 130.4 11.1 11.6 18.0 58 59 A I H > S+ 0 0 63 1,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.779 107.7 50.9 -56.6 -34.8 8.3 9.0 18.0 59 60 A R H > S+ 0 0 19 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.897 109.4 49.7 -73.0 -39.0 9.7 7.1 14.9 60 61 A T H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.941 112.0 50.0 -60.5 -46.2 13.2 6.9 16.5 61 62 A E H X S+ 0 0 42 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.928 109.8 50.0 -57.7 -46.9 11.4 5.6 19.7 62 63 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.899 110.9 49.5 -58.4 -44.2 9.5 3.0 17.6 63 64 A M H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.883 110.4 50.6 -65.5 -35.2 12.7 1.8 15.9 64 65 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.913 109.9 49.1 -69.4 -39.4 14.5 1.5 19.3 65 66 A F H X S+ 0 0 73 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.903 113.6 48.4 -61.7 -41.1 11.5 -0.6 20.7 66 67 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.876 111.4 48.7 -67.7 -37.8 11.8 -2.8 17.6 67 68 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.929 113.0 46.9 -69.1 -41.7 15.6 -3.2 17.9 68 69 A S H X S+ 0 0 10 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.913 110.4 55.1 -62.9 -39.7 15.3 -4.1 21.6 69 70 A R H X S+ 0 0 3 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.924 109.1 46.5 -59.5 -47.5 12.5 -6.6 20.5 70 71 A R H X S+ 0 0 25 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.934 112.5 48.9 -62.3 -47.3 14.8 -8.3 18.0 71 72 A E H X S+ 0 0 6 -4,-2.3 4,-2.6 1,-0.2 5,-0.3 0.926 113.5 47.3 -59.7 -43.5 17.8 -8.6 20.5 72 73 A H H X>S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 5,-1.8 0.902 114.4 47.8 -63.8 -41.5 15.4 -10.1 23.1 73 74 A L H <>S+ 0 0 1 -4,-2.5 5,-3.1 3,-0.2 -2,-0.2 0.944 117.5 39.6 -63.3 -50.7 13.9 -12.5 20.6 74 75 A V H <5S+ 0 0 42 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.875 126.0 33.7 -71.6 -40.6 17.3 -13.7 19.2 75 76 A L H <5S+ 0 0 103 -4,-2.6 -1,-0.2 -5,-0.3 -3,-0.2 0.662 135.7 13.1 -94.3 -15.9 19.2 -13.9 22.4 76 77 A K T X5S+ 0 0 63 -4,-1.9 4,-1.3 -5,-0.3 -3,-0.2 0.748 124.3 41.8-124.4 -54.3 16.5 -14.9 24.9 77 78 A V H > S+ 0 0 53 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.869 112.5 49.5 -59.4 -34.6 17.2 -20.2 22.7 80 81 A A H <>S+ 0 0 6 -4,-1.3 5,-2.3 -3,-0.2 3,-0.4 0.919 110.5 49.2 -69.1 -41.1 14.5 -20.9 25.3 81 82 A L H ><5S+ 0 0 26 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 0.872 107.0 56.3 -63.8 -36.4 12.1 -22.3 22.7 82 83 A K H 3<5S+ 0 0 169 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.799 103.1 54.4 -64.7 -30.7 15.0 -24.5 21.4 83 84 A E T 3<5S- 0 0 134 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.414 125.1-107.3 -79.1 -0.5 15.3 -26.0 24.9 84 85 A G T < 5 + 0 0 41 -3,-1.4 -54,-0.3 1,-0.2 -3,-0.2 0.558 67.6 154.8 82.4 15.7 11.5 -26.8 24.7 85 86 A K < - 0 0 31 -5,-2.3 -83,-1.5 -84,-0.1 2,-0.6 -0.270 49.5-124.3 -73.1 156.9 10.4 -24.1 27.1 86 87 A V E -ac 2 31A 7 -56,-2.6 -54,-2.1 -85,-0.2 2,-0.7 -0.921 32.4-152.7 -94.3 117.7 7.0 -22.4 27.3 87 88 A V E -ac 3 32A 0 -85,-3.3 -83,-2.9 -2,-0.6 2,-0.7 -0.898 9.4-162.9-102.6 117.4 8.0 -18.7 27.0 88 89 A L E -ac 4 33A 0 -56,-2.8 -54,-2.4 -2,-0.7 2,-0.5 -0.894 14.2-168.3 -96.9 113.8 5.6 -16.2 28.7 89 90 A C E -ac 5 34A 0 -85,-2.9 -83,-2.3 -2,-0.7 2,-1.0 -0.922 18.2-144.1-114.0 121.3 6.4 -12.8 27.2 90 91 A D E S-ac 6 35A 25 -56,-2.7 -54,-0.6 -2,-0.5 -83,-0.1 -0.749 77.0 -11.0 -85.5 103.3 4.9 -9.6 28.8 91 92 A R S S+ 0 0 56 -85,-2.3 -55,-0.3 -2,-1.0 2,-0.2 0.586 70.0 163.2 76.8 134.9 4.3 -7.4 25.7 92 93 A Y >> - 0 0 0 -57,-0.1 3,-1.5 -86,-0.1 4,-1.1 -0.549 61.4 -25.5-149.4-146.8 5.5 -7.9 22.1 93 94 A I H 3> S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 3,-0.3 0.834 127.6 60.4 -45.3 -45.0 4.6 -6.6 18.5 94 95 A D H 3> S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.814 98.2 56.9 -60.2 -30.7 1.0 -5.7 19.5 95 96 A S H <>>S+ 0 0 9 -3,-1.5 4,-2.8 2,-0.2 5,-0.5 0.904 108.2 47.5 -67.1 -40.0 2.2 -3.2 22.2 96 97 A S H X>S+ 0 0 1 -4,-1.1 5,-2.1 -3,-0.3 4,-1.2 0.941 112.5 50.3 -65.6 -39.2 4.2 -1.3 19.5 97 98 A L H <>S+ 0 0 1 -4,-2.2 5,-2.0 3,-0.2 -2,-0.2 0.934 118.0 37.7 -62.3 -47.3 1.1 -1.4 17.2 98 99 A A H <>S+ 0 0 0 -4,-2.6 5,-2.8 3,-0.2 -2,-0.2 0.883 128.0 32.0 -71.7 -43.7 -1.2 -0.0 19.9 99 100 A Y H <>S+ 0 0 46 -4,-2.8 5,-2.3 -5,-0.2 6,-0.2 0.966 134.0 23.0 -82.4 -59.6 1.2 2.4 21.6 100 101 A Q T < - 0 0 27 -6,-2.4 4,-2.2 -7,-0.3 -5,-0.2 0.071 16.3-117.7 118.9 128.4 0.0 4.6 11.9 108 109 A V H > S+ 0 0 11 -7,-0.2 4,-2.8 1,-0.2 5,-0.1 0.906 113.7 51.9 -60.0 -44.9 -0.6 0.9 12.7 109 110 A E H > S+ 0 0 114 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.899 110.4 47.7 -62.9 -38.1 0.4 -0.2 9.2 110 111 A E H > S+ 0 0 73 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.933 115.1 45.3 -65.1 -47.3 3.7 1.7 9.3 111 112 A V H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.872 110.5 55.7 -66.3 -33.2 4.6 0.3 12.8 112 113 A R H X S+ 0 0 62 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.930 106.8 48.9 -61.6 -49.6 3.5 -3.2 11.6 113 114 A A H X S+ 0 0 51 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.924 111.7 50.3 -58.4 -45.2 5.9 -3.1 8.7 114 115 A L H X S+ 0 0 3 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.915 113.7 45.1 -56.8 -47.1 8.7 -2.0 11.1 115 116 A N H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.829 106.2 57.5 -71.3 -30.0 7.9 -4.8 13.5 116 117 A E H X S+ 0 0 88 -4,-2.4 4,-1.6 2,-0.2 5,-0.3 0.868 106.9 51.5 -66.7 -33.2 7.6 -7.5 10.8 117 118 A F H < S+ 0 0 7 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.928 113.3 46.0 -65.0 -42.8 11.3 -6.5 9.8 118 119 A A H < S+ 0 0 0 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.884 120.6 35.0 -68.9 -42.4 12.2 -6.9 13.6 119 120 A I H >< S- 0 0 2 -4,-2.8 3,-2.2 -46,-0.0 -1,-0.2 0.639 86.4-155.4 -90.4 -16.0 10.5 -10.3 14.2 120 121 A N T 3< S- 0 0 83 -4,-1.6 -3,-0.1 1,-0.3 -4,-0.1 0.859 76.0 -35.5 41.2 58.3 11.1 -11.8 10.7 121 122 A G T 3 S+ 0 0 65 -5,-0.3 2,-1.8 1,-0.1 -1,-0.3 0.311 102.8 128.0 85.5 -7.7 8.1 -14.2 10.9 122 123 A L < + 0 0 43 -3,-2.2 -1,-0.1 -6,-0.2 -2,-0.1 -0.489 31.7 165.9 -85.9 74.7 8.4 -15.1 14.6 123 124 A Y - 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0 0 30 -2,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.489 26.7-114.9 -74.0 154.7 35.7 -1.0 -10.1 328 135 B A H > S+ 0 0 24 1,-0.2 4,-2.9 2,-0.2 5,-0.1 0.896 116.0 53.9 -56.5 -38.1 36.4 -3.8 -7.5 329 136 B E H > S+ 0 0 114 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.905 112.1 39.9 -64.8 -49.5 40.0 -4.0 -8.8 330 137 B V H > S+ 0 0 45 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.911 116.2 52.3 -65.2 -45.1 40.9 -0.3 -8.4 331 138 B G H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.929 106.8 53.2 -54.5 -48.0 39.0 -0.2 -5.1 332 139 B R H < S+ 0 0 118 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.887 112.0 45.9 -53.6 -46.0 41.0 -3.2 -3.9 333 140 B E H < S+ 0 0 137 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.831 110.1 52.5 -68.4 -38.3 44.3 -1.3 -4.8 334 141 B R H < 0 0 83 -4,-2.3 -2,-0.2 -129,-0.2 -1,-0.2 0.845 360.0 360.0 -67.4 -34.2 43.1 2.0 -3.1 335 142 B I < 0 0 131 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.961 360.0 360.0 -65.9 360.0 42.3 0.0 0.2 336 ! 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 0.0 337 153 B D > 0 0 126 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 166.4 41.8 -11.8 2.7 338 154 B Q H > + 0 0 131 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.801 360.0 53.4 -56.3 -39.5 39.2 -13.7 0.5 339 155 B E H > S+ 0 0 72 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.926 111.7 44.2 -64.6 -47.7 36.3 -12.8 2.9 340 156 B D H > S+ 0 0 103 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.903 114.7 49.3 -63.4 -45.5 37.0 -9.0 2.8 341 157 B L H X S+ 0 0 58 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.879 111.9 48.6 -61.5 -43.4 37.5 -9.1 -1.0 342 158 B K H X S+ 0 0 118 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.889 112.2 48.4 -64.9 -41.7 34.2 -11.0 -1.5 343 159 B F H X S+ 0 0 55 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.918 110.7 51.5 -63.1 -45.3 32.3 -8.6 0.8 344 160 B H H X S+ 0 0 19 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.901 111.8 47.2 -56.5 -46.5 33.8 -5.6 -1.1 345 161 B E H X S+ 0 0 88 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.877 110.9 51.4 -64.1 -40.6 32.6 -7.2 -4.4 346 162 B K H X S+ 0 0 78 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.846 107.3 52.8 -66.9 -36.8 29.1 -7.8 -3.0 347 163 B V H X S+ 0 0 2 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.946 112.4 45.7 -61.0 -46.9 28.8 -4.2 -1.8 348 164 B I H X S+ 0 0 17 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.934 112.0 50.9 -61.9 -46.1 29.7 -3.1 -5.4 349 165 B E H X S+ 0 0 106 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.895 111.5 49.6 -57.3 -41.3 27.2 -5.6 -6.8 350 166 B G H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.931 108.7 50.2 -65.4 -47.1 24.6 -4.3 -4.5 351 167 B Y H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.926 110.3 51.2 -59.3 -40.8 25.2 -0.7 -5.4 352 168 B Q H X S+ 0 0 79 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.902 110.5 49.1 -63.6 -37.7 24.9 -1.7 -9.2 353 169 B E H X S+ 0 0 91 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.885 112.5 48.0 -66.4 -39.5 21.6 -3.4 -8.4 354 170 B I H X S+ 0 0 2 -4,-2.4 4,-1.0 2,-0.2 -2,-0.2 0.933 114.2 45.8 -66.2 -48.0 20.2 -0.3 -6.5 355 171 B I H >< S+ 0 0 22 -4,-2.6 3,-0.5 1,-0.2 -2,-0.2 0.900 109.8 54.9 -64.3 -41.3 21.3 2.1 -9.3 356 172 B H H 3< S+ 0 0 140 -4,-2.4 3,-0.5 1,-0.2 -1,-0.2 0.873 113.8 41.0 -59.5 -39.6 19.8 -0.2 -12.1 357 173 B N H 3< S+ 0 0 106 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.614 128.2 31.0 -86.1 -10.9 16.4 -0.2 -10.4 358 174 B E S XX S+ 0 0 47 -4,-1.0 3,-1.3 -3,-0.5 4,-0.7 -0.155 71.3 149.9-140.6 44.4 16.5 3.5 -9.5 359 175 B S T 34 + 0 0 86 -3,-0.5 3,-0.5 1,-0.2 -1,-0.1 0.721 63.9 63.9 -48.8 -41.1 18.6 5.2 -12.3 360 176 B Q T 34 S+ 0 0 89 1,-0.2 -1,-0.2 3,-0.0 -5,-0.0 0.769 102.1 49.0 -59.2 -34.7 16.9 8.6 -12.3 361 177 B R T <4 S+ 0 0 24 -3,-1.3 -40,-1.9 -6,-0.1 2,-0.3 0.758 103.4 76.0 -78.6 -27.6 18.0 9.6 -8.7 362 178 B F E < -h 321 0B 11 -4,-0.7 2,-0.5 -3,-0.5 -40,-0.2 -0.644 53.8-166.7 -94.7 148.4 21.6 8.6 -9.2 363 179 B K E -h 322 0B 96 -42,-2.4 -40,-2.7 -2,-0.3 2,-0.4 -0.992 21.3-148.5-125.3 111.2 24.5 10.2 -11.0 364 180 B S E -h 323 0B 68 -2,-0.5 2,-0.4 -42,-0.2 -40,-0.2 -0.731 10.3-163.5 -85.0 129.3 27.4 7.8 -11.5 365 181 B V E -h 324 0B 4 -42,-3.0 -40,-2.5 -2,-0.4 2,-0.9 -0.955 28.3-114.4-111.7 134.3 30.9 9.3 -11.4 366 182 B N E > +h 325 0B 84 -2,-0.4 3,-0.6 1,-0.2 -40,-0.2 -0.577 34.9 178.6 -69.1 104.7 33.9 7.3 -12.8 367 183 B A T 3 + 0 0 0 -42,-2.2 -41,-0.2 -2,-0.9 -1,-0.2 0.354 67.1 81.1 -92.4 6.9 35.9 6.8 -9.6 368 184 B D T 3 S+ 0 0 67 -43,-0.5 -1,-0.2 2,-0.1 3,-0.1 0.665 78.3 90.0 -80.6 -16.8 38.6 4.7 -11.4 369 185 B Q S < S- 0 0 47 -3,-0.6 5,-0.1 1,-0.2 0, 0.0 -0.247 100.7 -77.5 -69.9 165.2 40.1 8.1 -12.6 370 186 B P >> - 0 0 87 0, 0.0 4,-1.5 0, 0.0 3,-1.1 -0.319 51.5-108.1 -61.4 148.0 42.8 9.9 -10.5 371 187 B L H 3> S+ 0 0 50 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.804 116.8 62.4 -52.8 -32.7 41.1 11.7 -7.6 372 188 B E H 3> S+ 0 0 169 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.890 109.1 43.5 -59.5 -39.3 41.5 15.3 -9.1 373 189 B N H <> S+ 0 0 68 -3,-1.1 4,-2.7 2,-0.2 -1,-0.2 0.817 111.5 52.6 -74.0 -36.9 39.3 14.1 -12.0 374 190 B V H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.936 111.1 48.6 -63.6 -44.5 36.8 12.4 -9.7 375 191 B V H X S+ 0 0 12 -4,-3.0 4,-2.8 2,-0.2 -2,-0.2 0.930 112.9 47.8 -57.6 -50.0 36.6 15.7 -7.7 376 192 B E H X S+ 0 0 69 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.918 112.9 46.8 -60.7 -46.3 36.1 17.7 -11.0 377 193 B D H X S+ 0 0 62 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.903 114.8 47.1 -64.6 -40.8 33.4 15.3 -12.4 378 194 B T H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.934 113.1 48.5 -64.5 -47.0 31.5 15.3 -9.0 379 195 B Y H X S+ 0 0 27 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.945 112.7 48.3 -58.1 -49.0 31.7 19.1 -8.7 380 196 B Q H X S+ 0 0 86 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.880 110.1 51.7 -60.1 -40.5 30.5 19.6 -12.3 381 197 B T H X S+ 0 0 38 -4,-2.2 4,-1.7 -5,-0.2 -1,-0.2 0.901 112.6 46.2 -62.8 -43.0 27.6 17.1 -11.8 382 198 B I H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.941 111.7 49.3 -66.0 -49.9 26.5 19.0 -8.6 383 199 B I H X S+ 0 0 36 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.909 109.5 53.5 -58.7 -38.0 26.7 22.5 -10.1 384 200 B K H X S+ 0 0 141 -4,-2.3 4,-0.5 1,-0.2 -1,-0.2 0.902 113.0 43.7 -61.4 -43.2 24.7 21.3 -13.2 385 201 B Y H >X S+ 0 0 54 -4,-1.7 4,-1.1 1,-0.2 3,-0.7 0.922 115.7 47.1 -66.5 -48.1 21.9 20.1 -10.8 386 202 B L H 3< S+ 0 0 14 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.819 112.7 48.4 -64.2 -36.4 22.0 23.2 -8.6 387 203 B E H 3< S+ 0 0 143 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.516 106.5 58.1 -83.7 -6.6 21.9 25.7 -11.5 388 204 B K H << 0 0 157 -3,-0.7 -2,-0.2 -4,-0.5 -1,-0.2 0.748 360.0 360.0 -89.3 -28.5 19.0 23.8 -13.2 389 205 B I < 0 0 122 -4,-1.1 0, 0.0 -3,-0.1 0, 0.0 -0.638 360.0 360.0 -95.3 360.0 16.7 24.3 -10.0