==== 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 16-OCT-12 4HLD . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR N.OLIVIER . 394 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18196.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 314 79.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 11.7 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 . 27 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 195 49.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 3.6 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 2 0 0 1 1 6 0 0 0 1 1 2 1 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 98 0, 0.0 2,-0.3 0, 0.0 85,-0.3 0.000 360.0 360.0 360.0 155.9 12.8 -25.4 -0.7 2 3 A A E -a 86 0A 1 83,-1.5 85,-3.9 2,-0.1 2,-0.7 -0.978 360.0-150.3-151.5 134.8 10.5 -22.3 -0.8 3 4 A F E +a 87 0A 2 -2,-0.3 122,-2.5 83,-0.2 123,-1.5 -0.923 26.9 178.9-103.3 107.8 11.0 -18.6 -1.2 4 5 A I E -ab 88 126A 0 83,-3.4 85,-3.3 -2,-0.7 2,-0.3 -0.961 7.8-164.9-117.8 120.7 8.1 -16.9 0.7 5 6 A T E -ab 89 127A 0 121,-2.2 123,-2.9 -2,-0.5 2,-0.5 -0.758 9.3-145.6-106.1 153.5 7.8 -13.1 0.9 6 7 A F E -ab 90 128A 0 83,-2.4 85,-2.0 -2,-0.3 2,-0.3 -0.979 21.2-178.7-120.9 124.8 5.7 -11.0 3.3 7 8 A E E + b 0 129A 0 121,-3.1 123,-2.8 -2,-0.5 83,-0.0 -0.879 19.4 109.9-124.4 154.8 4.2 -7.8 2.1 8 9 A G - 0 0 0 -2,-0.3 123,-0.1 121,-0.2 3,-0.1 -0.754 57.5 -87.5 156.9 160.8 2.0 -5.1 3.6 9 10 A P > - 0 0 0 0, 0.0 3,-1.0 0, 0.0 5,-0.3 -0.264 64.8 -71.4 -79.1 179.2 2.0 -1.5 4.8 10 11 A E T 3 S+ 0 0 129 1,-0.2 131,-0.2 2,-0.1 130,-0.1 -0.359 122.7 37.8 -66.7 149.6 3.1 -0.5 8.3 11 12 A G T 3 S+ 0 0 16 129,-0.2 -1,-0.2 -3,-0.1 129,-0.2 0.560 79.8 112.5 82.3 10.5 0.4 -1.6 10.8 12 13 A S S < S- 0 0 1 -3,-1.0 -2,-0.1 120,-0.1 125,-0.1 0.466 90.2-115.0 -88.3 -6.2 -0.4 -4.9 9.0 13 14 A G > + 0 0 12 124,-0.1 4,-2.9 3,-0.1 5,-0.2 0.544 67.4 147.7 80.7 12.7 1.1 -6.9 11.9 14 15 A K H > + 0 0 17 -5,-0.3 4,-2.8 1,-0.2 5,-0.2 0.801 65.0 48.5 -47.3 -48.9 3.9 -8.1 9.6 15 16 A T H > S+ 0 0 89 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.940 116.1 43.3 -59.1 -53.4 6.7 -8.3 12.2 16 17 A T H > S+ 0 0 66 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.922 115.0 50.6 -60.1 -46.3 4.5 -10.3 14.7 17 18 A V H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.924 111.6 46.1 -60.3 -50.3 3.1 -12.5 11.9 18 19 A I H X S+ 0 0 7 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.923 113.8 48.2 -60.4 -48.3 6.5 -13.5 10.4 19 20 A N H X S+ 0 0 61 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.897 116.0 42.9 -58.1 -46.9 8.1 -14.2 13.8 20 21 A E H X S+ 0 0 88 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.905 114.2 49.3 -68.4 -44.1 5.2 -16.4 15.0 21 22 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 -5,-0.2 3,-0.3 0.914 111.7 51.3 -62.7 -40.3 4.8 -18.2 11.6 22 23 A Y H X S+ 0 0 61 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.869 107.1 54.5 -57.4 -46.4 8.7 -18.9 11.7 23 24 A H H < S+ 0 0 111 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.845 114.2 39.5 -60.6 -33.7 8.3 -20.3 15.3 24 25 A R H >< S+ 0 0 70 -4,-1.5 3,-1.0 -3,-0.3 4,-0.4 0.857 114.0 51.6 -85.0 -41.6 5.7 -22.8 14.1 25 26 A L H >X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 3,-1.3 0.815 95.7 70.4 -67.1 -31.3 7.3 -23.8 10.7 26 27 A V T 3< S+ 0 0 65 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.686 86.6 68.1 -58.2 -23.6 10.7 -24.6 12.3 27 28 A K T <4 S+ 0 0 167 -3,-1.0 -1,-0.3 -4,-0.2 -2,-0.2 0.876 121.5 14.2 -60.3 -39.8 9.1 -27.7 14.0 28 29 A D T <4 S+ 0 0 111 -3,-1.3 2,-0.3 -4,-0.4 -2,-0.2 0.532 125.1 53.8-115.0 -15.2 8.8 -29.3 10.5 29 30 A Y S < S- 0 0 64 -4,-2.5 2,-1.1 57,-0.0 56,-0.1 -0.889 74.9-121.0-128.1 156.0 11.0 -27.2 8.2 30 31 A D + 0 0 87 -2,-0.3 56,-2.6 54,-0.3 2,-0.4 -0.825 58.1 171.9 -89.2 98.2 14.6 -25.9 7.9 31 32 A V E -c 86 0A 6 -2,-1.1 2,-0.3 54,-0.2 56,-0.2 -0.911 25.8-166.1-121.7 144.9 13.4 -22.3 7.9 32 33 A I E -c 87 0A 43 54,-2.2 56,-3.0 -2,-0.4 2,-0.4 -0.965 12.7-143.9-126.1 149.2 15.1 -18.9 8.0 33 34 A M E +c 88 0A 64 -2,-0.3 2,-0.3 54,-0.2 56,-0.2 -0.920 33.0 158.5-106.5 131.4 13.7 -15.4 8.6 34 35 A T E -c 89 0A 12 54,-2.4 56,-3.0 -2,-0.4 2,-0.3 -0.958 25.0-169.9-152.0 164.1 15.3 -12.5 6.7 35 36 A R E -c 90 0A 168 -2,-0.3 56,-0.1 54,-0.2 57,-0.1 -0.946 48.7 -60.3-146.5 151.5 14.8 -8.9 5.4 36 37 A E S S+ 0 0 29 54,-0.6 33,-0.1 55,-0.4 32,-0.1 -0.570 122.1 18.6 -75.4 144.1 17.0 -6.9 3.1 37 38 A P S > S- 0 0 10 0, 0.0 3,-1.1 0, 0.0 -1,-0.3 -0.988 81.9-179.8 -75.2 -18.4 19.9 -6.2 3.5 38 39 A G T 3 S- 0 0 21 1,-0.2 -2,-0.1 5,-0.1 6,-0.0 0.719 73.1 -53.2 65.1 31.4 20.0 -9.0 6.1 39 40 A G T 3 S+ 0 0 53 1,-0.3 -1,-0.2 2,-0.1 -3,-0.1 0.333 93.7 140.9 89.3 -8.1 23.7 -8.7 7.2 40 41 A V <> - 0 0 8 -3,-1.1 4,-2.5 1,-0.1 -1,-0.3 -0.578 51.8-137.9 -67.0 120.7 25.1 -8.9 3.6 41 42 A P H > S+ 0 0 96 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.901 98.5 46.6 -55.3 -48.4 28.0 -6.3 3.8 42 43 A T H > S+ 0 0 27 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.897 115.8 47.6 -58.6 -43.3 27.5 -4.7 0.4 43 44 A G H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.861 110.2 51.5 -64.1 -40.7 23.8 -4.5 1.1 44 45 A E H X S+ 0 0 56 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.884 110.3 50.1 -65.1 -37.9 24.4 -3.0 4.6 45 46 A E H X S+ 0 0 72 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.884 110.7 48.6 -65.0 -42.9 26.7 -0.4 3.0 46 47 A I H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 3,-0.3 0.916 110.2 52.4 -62.2 -47.3 24.0 0.5 0.4 47 48 A R H X S+ 0 0 108 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.860 104.1 56.3 -57.4 -39.8 21.4 0.8 3.2 48 49 A K H X S+ 0 0 90 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.878 106.2 51.0 -62.1 -36.8 23.7 3.2 5.1 49 50 A I H X S+ 0 0 13 -4,-1.3 4,-1.3 -3,-0.3 -2,-0.2 0.938 111.0 48.3 -63.3 -47.8 23.8 5.5 2.0 50 51 A V H < S+ 0 0 24 -4,-1.9 3,-0.3 1,-0.2 -2,-0.2 0.918 117.7 40.4 -57.0 -50.6 19.9 5.4 1.9 51 52 A L H < S+ 0 0 112 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.787 117.2 48.3 -71.3 -33.9 19.5 6.2 5.6 52 53 A E H < S+ 0 0 150 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.573 92.1 108.0 -81.6 -13.7 22.4 8.8 5.7 53 54 A G < - 0 0 27 -4,-1.3 2,-0.4 -3,-0.3 3,-0.1 -0.255 59.4-148.3 -65.0 150.9 21.0 10.6 2.6 54 55 A N S S- 0 0 85 1,-0.1 -2,-0.1 -2,-0.0 -3,-0.0 -0.995 78.6 -19.9-126.2 116.6 19.3 14.0 2.8 55 56 A D S S- 0 0 175 -2,-0.4 2,-0.1 1,-0.2 -1,-0.1 0.908 87.5-166.7 47.8 51.4 16.4 14.6 0.2 56 57 A M - 0 0 26 -6,-0.2 -1,-0.2 1,-0.1 2,-0.1 -0.470 29.2 -98.9 -67.4 140.7 17.8 11.8 -2.0 57 58 A D > - 0 0 39 -2,-0.1 4,-2.4 1,-0.1 3,-0.4 -0.387 31.0-128.3 -58.7 129.9 16.3 11.6 -5.6 58 59 A I H > S+ 0 0 62 1,-0.2 4,-2.2 2,-0.2 -1,-0.1 0.739 106.6 52.8 -56.7 -29.9 13.6 8.9 -5.5 59 60 A R H > S+ 0 0 20 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.844 109.1 48.5 -77.1 -35.6 15.1 7.0 -8.6 60 61 A T H > S+ 0 0 0 -3,-0.4 4,-2.1 2,-0.2 -2,-0.2 0.953 112.8 49.4 -65.2 -46.7 18.5 6.8 -6.9 61 62 A E H X S+ 0 0 37 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.910 111.1 49.3 -55.2 -46.7 16.7 5.5 -3.8 62 63 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.901 110.8 50.4 -58.8 -44.4 14.8 2.9 -5.9 63 64 A M H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.826 110.6 49.7 -65.8 -31.5 18.1 1.8 -7.6 64 65 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.877 109.4 49.8 -75.8 -38.5 19.7 1.4 -4.2 65 66 A F H X S+ 0 0 71 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.916 113.4 48.4 -61.6 -41.7 16.8 -0.7 -2.8 66 67 A A H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.852 111.9 48.6 -65.9 -36.2 17.1 -2.8 -6.0 67 68 A A H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.920 112.9 47.1 -71.3 -42.8 21.0 -3.1 -5.5 68 69 A S H X S+ 0 0 9 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.910 110.1 55.0 -61.5 -43.2 20.6 -4.1 -1.8 69 70 A R H X S+ 0 0 2 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.889 108.9 47.3 -56.0 -46.3 17.8 -6.6 -2.9 70 71 A R H X S+ 0 0 25 -4,-1.8 4,-3.0 2,-0.2 5,-0.2 0.904 111.8 49.2 -65.6 -44.7 20.2 -8.3 -5.4 71 72 A E H X S+ 0 0 7 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.949 114.8 45.0 -60.5 -46.3 23.1 -8.6 -2.9 72 73 A H H X>S+ 0 0 0 -4,-2.6 5,-2.0 2,-0.2 4,-1.9 0.893 115.4 48.5 -61.9 -43.4 20.7 -10.1 -0.3 73 74 A L H <>S+ 0 0 0 -4,-2.5 5,-3.2 -5,-0.2 -2,-0.2 0.946 117.9 39.6 -61.5 -50.6 19.2 -12.4 -3.0 74 75 A V H <5S+ 0 0 40 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.860 126.1 33.0 -71.0 -42.7 22.6 -13.6 -4.3 75 76 A L H <5S+ 0 0 101 -4,-3.0 -1,-0.2 -5,-0.2 -3,-0.2 0.598 136.1 13.6 -95.5 -12.9 24.5 -13.9 -0.9 76 77 A K T X5S+ 0 0 62 -4,-1.9 4,-1.7 -5,-0.3 -3,-0.2 0.694 124.1 42.2-125.7 -56.3 21.6 -15.0 1.4 77 78 A V H > S+ 0 0 49 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.898 113.2 50.0 -58.0 -38.3 22.5 -20.1 -0.9 80 81 A A H ><>S+ 0 0 7 -4,-1.7 5,-1.9 2,-0.2 3,-0.6 0.928 111.0 47.8 -64.0 -44.9 19.6 -20.8 1.6 81 82 A L H ><5S+ 0 0 27 -4,-2.5 3,-2.0 1,-0.2 -1,-0.2 0.895 106.9 57.1 -62.2 -39.3 17.3 -22.2 -1.1 82 83 A K H 3<5S+ 0 0 178 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.789 102.9 55.6 -62.0 -28.8 20.2 -24.4 -2.4 83 84 A E T <<5S- 0 0 128 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.404 124.7-105.4 -81.6 -1.1 20.4 -25.9 1.1 84 85 A G T < 5 + 0 0 41 -3,-2.0 -54,-0.3 1,-0.2 -3,-0.2 0.528 69.2 154.7 86.8 10.5 16.6 -26.9 0.9 85 86 A K < - 0 0 35 -5,-1.9 -83,-1.5 -6,-0.2 2,-0.6 -0.268 49.2-126.7 -71.1 153.7 15.5 -24.1 3.3 86 87 A V E -ac 2 31A 7 -56,-2.6 -54,-2.2 -85,-0.3 2,-0.6 -0.892 31.5-152.2 -92.4 123.0 12.2 -22.4 3.4 87 88 A V E -ac 3 32A 0 -85,-3.9 -83,-3.4 -2,-0.6 2,-0.7 -0.941 10.7-165.0-108.0 117.5 13.1 -18.7 3.2 88 89 A L E -ac 4 33A 0 -56,-3.0 -54,-2.4 -2,-0.6 2,-0.5 -0.906 13.3-168.5-100.4 112.3 10.7 -16.2 4.9 89 90 A C E -ac 5 34A 0 -85,-3.3 -83,-2.4 -2,-0.7 2,-1.0 -0.927 18.5-143.4-112.2 120.9 11.6 -12.8 3.5 90 91 A D E S-ac 6 35A 24 -56,-3.0 -54,-0.6 -2,-0.5 -83,-0.1 -0.731 78.4 -11.9 -81.8 99.7 10.1 -9.6 5.1 91 92 A R S S+ 0 0 50 -85,-2.0 -55,-0.4 -2,-1.0 2,-0.2 0.572 71.3 161.1 77.8 134.4 9.6 -7.3 2.0 92 93 A Y >> - 0 0 0 -57,-0.1 3,-1.3 -86,-0.1 4,-1.0 -0.514 62.1 -23.3-149.8-143.5 10.8 -7.9 -1.5 93 94 A I H 3> S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 3,-0.3 0.820 127.4 59.5 -46.3 -45.3 9.9 -6.6 -5.0 94 95 A D H 3> S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.798 99.5 57.9 -61.0 -29.1 6.3 -5.7 -4.2 95 96 A S H <> S+ 0 0 9 -3,-1.3 4,-2.7 2,-0.2 5,-0.5 0.925 107.2 46.6 -66.8 -44.7 7.6 -3.2 -1.5 96 97 A S H X>S+ 0 0 1 -4,-1.0 5,-2.1 -3,-0.3 4,-1.5 0.939 113.4 50.8 -61.4 -43.4 9.6 -1.3 -4.1 97 98 A L H <>S+ 0 0 0 -4,-2.2 5,-2.6 3,-0.2 -2,-0.2 0.915 117.4 37.8 -58.4 -47.9 6.5 -1.4 -6.5 98 99 A A H <>S+ 0 0 0 -4,-2.6 5,-3.0 3,-0.2 -2,-0.2 0.889 128.8 31.3 -71.6 -45.7 4.1 0.0 -3.8 99 100 A Y H <>S+ 0 0 35 -4,-2.7 5,-2.2 -5,-0.2 -3,-0.2 0.966 134.8 23.0 -79.9 -58.0 6.5 2.5 -2.1 100 101 A Q T <5S+ 0 0 11 -4,-1.5 6,-1.7 -5,-0.5 7,-0.4 0.926 131.6 39.9 -76.2 -45.9 8.8 3.6 -5.0 101 102 A G T - 0 0 30 -6,-2.8 4,-2.0 -7,-0.4 -5,-0.2 0.227 16.2-113.1 107.8 128.7 5.3 4.6 -11.7 108 109 A V H > S+ 0 0 12 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.893 113.8 50.9 -56.8 -49.5 4.8 0.9 -10.9 109 110 A E H > S+ 0 0 125 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.837 110.1 50.1 -63.1 -32.7 5.9 -0.4 -14.4 110 111 A E H > S+ 0 0 71 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.936 113.3 45.0 -68.6 -47.0 9.1 1.6 -14.3 111 112 A V H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.815 111.1 56.3 -67.1 -28.9 10.1 0.3 -10.8 112 113 A R H X S+ 0 0 22 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.927 106.0 48.2 -65.8 -49.7 9.1 -3.2 -12.0 113 114 A A H X S+ 0 0 45 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.912 113.2 49.2 -57.9 -44.2 11.5 -3.1 -15.0 114 115 A L H X S+ 0 0 2 -4,-2.0 4,-1.5 1,-0.2 -2,-0.2 0.942 114.8 44.7 -59.6 -48.7 14.2 -1.9 -12.5 115 116 A N H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.821 106.9 57.6 -69.8 -28.3 13.3 -4.8 -10.1 116 117 A E H X S+ 0 0 83 -4,-2.8 4,-1.8 2,-0.2 5,-0.4 0.870 106.0 51.6 -68.3 -33.8 13.1 -7.4 -12.8 117 118 A F H < S+ 0 0 4 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.920 113.2 46.3 -63.7 -44.1 16.8 -6.5 -13.7 118 119 A A H < S+ 0 0 0 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.884 120.5 35.1 -67.3 -42.2 17.7 -6.9 -10.0 119 120 A I H >< S- 0 0 2 -4,-2.7 3,-1.6 -46,-0.0 -1,-0.2 0.697 86.5-154.6 -89.3 -19.8 15.9 -10.3 -9.4 120 121 A N T 3< S- 0 0 84 -4,-1.8 -3,-0.1 1,-0.3 -4,-0.1 0.897 76.2 -37.0 42.9 59.9 16.5 -11.8 -12.8 121 122 A G T 3 S+ 0 0 66 -5,-0.4 2,-1.6 1,-0.1 -1,-0.3 0.377 103.3 127.8 78.8 0.8 13.5 -14.1 -12.8 122 123 A L < + 0 0 56 -3,-1.6 -1,-0.1 -6,-0.2 3,-0.1 -0.492 32.3 165.2 -90.1 69.4 13.7 -15.0 -9.1 123 124 A Y - 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0 0 31 -2,-0.4 4,-2.9 1,-0.1 5,-0.2 -0.432 27.0-115.2 -73.7 156.0 41.2 -1.0 -33.4 332 135 B A H > S+ 0 0 23 1,-0.2 4,-3.2 2,-0.2 5,-0.1 0.898 116.6 52.9 -57.7 -37.8 41.8 -3.7 -30.8 333 136 B E H > S+ 0 0 112 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.906 113.1 40.2 -65.7 -48.9 45.4 -4.0 -32.1 334 137 B V H > S+ 0 0 46 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.909 116.7 52.5 -65.2 -43.2 46.2 -0.2 -31.7 335 138 B G H X S+ 0 0 0 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.937 109.6 48.1 -56.5 -50.6 44.3 -0.2 -28.4 336 139 B R H X S+ 0 0 100 -4,-3.2 4,-2.1 1,-0.2 -1,-0.2 0.903 112.9 48.6 -56.1 -47.9 46.4 -3.2 -27.1 337 140 B E H X S+ 0 0 108 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.848 111.1 49.8 -62.8 -38.5 49.6 -1.4 -28.2 338 141 B R H X S+ 0 0 43 -4,-2.4 4,-2.4 -129,-0.2 5,-0.5 0.850 109.4 53.0 -67.1 -37.8 48.6 1.9 -26.5 339 142 B I H X S+ 0 0 55 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.935 113.0 42.2 -62.4 -49.7 47.8 -0.1 -23.3 340 143 B I H < S+ 0 0 77 -4,-2.1 -2,-0.2 2,-0.1 -1,-0.2 0.807 124.8 38.5 -66.9 -32.0 51.3 -1.7 -23.2 341 144 B K H < S+ 0 0 86 -4,-1.7 -2,-0.2 -5,-0.2 -3,-0.2 0.965 121.0 35.2 -80.2 -70.8 53.0 1.6 -24.1 342 145 B N H < 0 0 93 -4,-2.4 -3,-0.2 -5,-0.1 -2,-0.1 0.600 360.0 360.0 -65.6 -16.9 51.2 4.5 -22.4 343 146 B S < 0 0 107 -4,-1.0 0, 0.0 -5,-0.5 0, 0.0 -0.750 360.0 360.0-148.4 360.0 50.5 2.3 -19.2 344 ! 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 0.0 345 153 B D 0 0 130 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-109.1 47.4 -11.2 -19.5 346 154 B Q > + 0 0 140 2,-0.1 4,-1.4 3,-0.1 5,-0.1 0.527 360.0 57.9-129.0 -27.7 45.2 -13.0 -22.2 347 155 B E H > S+ 0 0 153 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.806 104.8 55.7 -70.4 -35.6 41.7 -12.8 -20.6 348 156 B D H > S+ 0 0 98 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.882 104.3 53.0 -64.7 -41.3 42.3 -9.0 -20.6 349 157 B L H > S+ 0 0 49 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.909 111.7 44.8 -59.7 -48.2 42.9 -9.1 -24.4 350 158 B K H X S+ 0 0 77 -4,-1.4 4,-1.9 2,-0.2 -1,-0.2 0.843 112.9 50.8 -66.5 -36.8 39.6 -10.9 -25.0 351 159 B F H X S+ 0 0 51 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.892 109.2 52.0 -67.1 -39.4 37.7 -8.6 -22.7 352 160 B H H X S+ 0 0 20 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.916 110.8 48.1 -61.7 -44.2 39.2 -5.5 -24.5 353 161 B E H X S+ 0 0 94 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.862 110.5 50.4 -63.6 -43.5 38.0 -7.0 -27.9 354 162 B K H X S+ 0 0 79 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.824 107.6 53.7 -66.4 -34.9 34.5 -7.7 -26.5 355 163 B V H X S+ 0 0 2 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.950 112.2 44.8 -62.3 -47.3 34.2 -4.1 -25.2 356 164 B I H X S+ 0 0 19 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.915 114.1 49.0 -61.7 -45.4 35.1 -2.9 -28.8 357 165 B E H X S+ 0 0 97 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.876 110.3 52.9 -60.7 -39.0 32.6 -5.4 -30.3 358 166 B G H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.934 107.4 49.6 -62.5 -47.5 30.1 -4.1 -27.7 359 167 B Y H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.878 108.6 54.7 -60.8 -35.5 30.6 -0.5 -28.8 360 168 B Q H X S+ 0 0 72 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.900 108.6 47.4 -63.7 -42.7 30.1 -1.6 -32.5 361 169 B E H X S+ 0 0 81 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.895 111.9 50.6 -64.1 -43.3 26.7 -3.2 -31.8 362 170 B I H X S+ 0 0 0 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.932 113.9 44.2 -59.9 -50.8 25.6 -0.1 -29.8 363 171 B I H >< S+ 0 0 21 -4,-2.5 3,-0.5 2,-0.2 4,-0.4 0.934 111.0 55.1 -59.6 -48.5 26.6 2.2 -32.8 364 172 B H H 3< S+ 0 0 158 -4,-2.7 3,-0.4 1,-0.3 -1,-0.2 0.864 114.0 40.4 -53.0 -42.4 25.0 -0.2 -35.3 365 173 B N H 3< S+ 0 0 90 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.702 132.5 24.1 -80.4 -20.3 21.6 -0.0 -33.4 366 174 B E XX + 0 0 48 -4,-1.4 3,-1.1 -3,-0.5 4,-0.7 -0.190 69.7 148.9-142.1 47.0 21.9 3.8 -32.7 367 175 B S T 34 + 0 0 72 -4,-0.4 3,-0.5 -3,-0.4 -1,-0.1 0.740 65.1 64.8 -54.5 -38.5 24.2 5.5 -35.3 368 176 B Q T 34 S+ 0 0 184 1,-0.2 -1,-0.2 -5,-0.1 -5,-0.0 0.762 102.7 49.5 -60.5 -29.5 22.5 9.0 -35.5 369 177 B R T <4 S+ 0 0 24 -3,-1.1 -44,-1.9 -6,-0.1 -1,-0.2 0.783 105.6 79.0 -76.9 -28.7 23.4 9.8 -31.8 370 178 B F E < -h 325 0B 12 -4,-0.7 2,-0.4 -3,-0.5 -44,-0.2 -0.576 54.0-169.6 -91.6 145.4 27.1 8.7 -32.5 371 179 B K E -h 326 0B 101 -46,-2.7 -44,-2.9 -2,-0.2 2,-0.5 -0.977 19.7-151.2-129.4 107.9 30.0 10.4 -34.2 372 180 B S E -h 327 0B 68 -2,-0.4 2,-0.4 -46,-0.2 -44,-0.2 -0.757 10.3-165.4 -87.0 122.5 32.9 7.9 -34.7 373 181 B V E -h 328 0B 5 -46,-2.7 -44,-2.3 -2,-0.5 2,-0.8 -0.939 29.8-111.7-109.3 131.5 36.4 9.4 -34.7 374 182 B N E > +h 329 0B 78 -2,-0.4 3,-0.5 1,-0.2 -44,-0.2 -0.506 36.1 177.6 -65.2 103.9 39.4 7.5 -36.0 375 183 B A T 3 + 0 0 0 -46,-2.1 -45,-0.2 -2,-0.8 -1,-0.2 0.381 67.9 79.8 -92.8 6.2 41.4 6.8 -32.8 376 184 B D T 3 S+ 0 0 68 -47,-0.6 -1,-0.2 2,-0.1 -46,-0.1 0.683 78.1 89.8 -80.5 -19.5 44.1 4.8 -34.7 377 185 B Q S < S- 0 0 46 -3,-0.5 5,-0.1 1,-0.1 0, 0.0 -0.248 101.0 -78.3 -66.9 164.3 45.6 8.1 -35.8 378 186 B P >> - 0 0 90 0, 0.0 4,-1.4 0, 0.0 3,-1.0 -0.311 51.4-106.6 -61.7 151.7 48.4 9.9 -33.6 379 187 B L H 3> S+ 0 0 49 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.789 117.4 63.2 -54.7 -31.1 46.7 11.6 -30.7 380 188 B E H 3> S+ 0 0 160 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.904 108.7 43.0 -60.1 -41.8 47.2 15.2 -32.1 381 189 B N H <> S+ 0 0 70 -3,-1.0 4,-2.6 2,-0.2 -1,-0.2 0.798 111.4 52.9 -72.9 -37.0 44.9 14.2 -35.1 382 190 B V H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.907 110.5 49.5 -64.1 -42.1 42.4 12.4 -32.9 383 191 B V H X S+ 0 0 7 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.951 113.0 46.8 -59.1 -50.7 42.2 15.7 -30.8 384 192 B E H X S+ 0 0 79 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.907 113.5 46.9 -60.5 -47.2 41.7 17.8 -34.0 385 193 B D H X S+ 0 0 60 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.906 114.6 47.4 -62.2 -42.9 39.0 15.4 -35.5 386 194 B T H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.927 113.6 47.7 -63.7 -48.2 37.1 15.3 -32.1 387 195 B Y H X S+ 0 0 34 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.920 113.9 47.1 -58.9 -48.3 37.3 19.2 -31.7 388 196 B Q H X S+ 0 0 90 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.885 110.9 51.8 -62.9 -40.6 36.2 19.8 -35.3 389 197 B T H X S+ 0 0 35 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.919 113.3 44.8 -60.3 -47.2 33.3 17.3 -35.0 390 198 B I H X S+ 0 0 0 -4,-2.3 4,-3.3 2,-0.2 -2,-0.2 0.937 112.8 50.6 -63.4 -47.5 32.1 19.0 -31.8 391 199 B I H X S+ 0 0 30 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.921 109.0 51.5 -56.2 -47.5 32.5 22.6 -33.3 392 200 B K H < S+ 0 0 163 -4,-2.6 4,-0.5 1,-0.2 -1,-0.2 0.863 114.5 44.4 -57.9 -41.3 30.4 21.5 -36.4 393 201 B Y H >X S+ 0 0 57 -4,-1.7 3,-0.9 -5,-0.2 4,-0.8 0.952 115.1 46.7 -68.1 -52.2 27.7 20.2 -34.0 394 202 B L H 3< S+ 0 0 11 -4,-3.3 3,-0.3 1,-0.2 -2,-0.2 0.817 113.1 48.8 -60.1 -36.5 27.8 23.3 -31.7 395 203 B E T 3< S+ 0 0 135 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.571 107.7 55.8 -82.8 -8.1 27.7 25.8 -34.6 396 204 B K T <4 0 0 85 -3,-0.9 -1,-0.2 -4,-0.5 -2,-0.2 0.632 360.0 360.0 -93.3 -18.0 24.8 24.0 -36.2 397 205 B I < 0 0 118 -4,-0.8 -197,-0.0 -3,-0.3 -4,-0.0 -0.559 360.0 360.0 -97.8 360.0 22.6 24.3 -33.1