==== 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 03-OCT-12 4HEJ . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR G.MARTINEZ-BOTELLA,J.BREEN,J.DUFFY,J.DUMAS,B.GENG,I.GOWERS,O . 395 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18777.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 309 78.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 11.1 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 . 23 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 48.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 3.5 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 3 4 0 0 0 2 0 3 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 4 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 0.000 360.0 360.0 360.0 159.4 12.0 -25.8 -1.4 2 3 A A E -a 86 0A 2 83,-1.7 85,-3.3 2,-0.0 2,-0.7 -0.925 360.0-150.4-157.9 132.3 9.7 -22.7 -1.2 3 4 A F E -a 87 0A 2 -2,-0.3 122,-2.0 83,-0.2 123,-1.6 -0.903 24.6-179.6-106.1 104.8 10.2 -19.0 -1.4 4 5 A I E -ab 88 126A 0 83,-3.1 85,-3.0 -2,-0.7 2,-0.3 -0.938 6.3-166.1-111.9 123.7 7.5 -17.2 0.6 5 6 A T E -ab 89 127A 0 121,-2.4 123,-2.7 -2,-0.5 2,-0.4 -0.734 10.0-145.4-109.1 156.5 7.3 -13.4 0.9 6 7 A F E -ab 90 128A 0 83,-1.9 85,-2.2 -2,-0.3 2,-0.3 -0.990 21.5-179.5-123.8 126.2 5.3 -11.3 3.4 7 8 A E E + b 0 129A 0 121,-3.1 123,-3.2 -2,-0.4 83,-0.0 -0.941 18.0 115.0-129.4 151.8 3.9 -8.0 2.3 8 9 A G - 0 0 0 -2,-0.3 123,-0.1 121,-0.2 3,-0.1 -0.816 56.6 -89.7 163.7 158.8 1.8 -5.3 3.9 9 10 A P > - 0 0 1 0, 0.0 3,-1.1 0, 0.0 5,-0.4 -0.270 63.6 -76.0 -74.2 178.8 1.9 -1.6 4.9 10 11 A E T 3 S+ 0 0 127 1,-0.2 131,-0.2 2,-0.1 130,-0.1 -0.449 122.8 40.6 -72.2 147.4 3.1 -0.7 8.4 11 12 A G T 3 S+ 0 0 15 129,-0.2 -1,-0.2 -3,-0.1 129,-0.2 0.488 82.4 107.4 89.4 4.7 0.4 -1.5 11.0 12 13 A S S < S- 0 0 2 -3,-1.1 -2,-0.1 120,-0.1 125,-0.1 0.466 92.2-116.4 -89.5 -5.7 -0.5 -4.8 9.2 13 14 A G > + 0 0 13 124,-0.1 4,-2.5 -4,-0.1 5,-0.1 0.632 65.3 148.6 76.5 18.6 1.1 -6.8 12.0 14 15 A K H > + 0 0 15 -5,-0.4 4,-2.6 1,-0.2 5,-0.2 0.822 66.4 49.9 -50.8 -46.5 3.7 -8.2 9.5 15 16 A T H > S+ 0 0 80 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.925 114.1 43.9 -61.5 -50.2 6.6 -8.5 12.1 16 17 A T H > S+ 0 0 56 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.886 115.5 50.1 -61.0 -44.4 4.4 -10.4 14.7 17 18 A V H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 5,-0.2 0.941 111.6 44.9 -62.1 -54.5 2.9 -12.6 11.9 18 19 A I H X S+ 0 0 2 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.919 116.7 47.1 -57.4 -46.6 6.3 -13.7 10.3 19 20 A N H X S+ 0 0 56 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.914 117.0 41.5 -62.1 -48.9 7.9 -14.4 13.7 20 21 A E H X S+ 0 0 92 -4,-2.6 4,-1.3 2,-0.2 -2,-0.2 0.886 115.6 49.7 -68.4 -38.8 4.9 -16.4 15.1 21 22 A V H X S+ 0 0 0 -4,-3.2 4,-2.5 -5,-0.2 3,-0.4 0.934 111.4 51.1 -66.2 -38.5 4.4 -18.2 11.8 22 23 A Y H X S+ 0 0 59 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.898 106.6 53.1 -59.8 -48.9 8.2 -19.0 11.8 23 24 A H H < S+ 0 0 123 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.797 114.2 43.0 -61.6 -27.5 8.1 -20.4 15.4 24 25 A R H >< S+ 0 0 70 -4,-1.3 3,-0.9 -3,-0.4 4,-0.3 0.912 114.9 47.6 -82.6 -46.3 5.3 -22.8 14.3 25 26 A L H >X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 3,-1.0 0.741 97.0 71.3 -65.0 -30.8 6.7 -23.9 10.9 26 27 A V T 3< S+ 0 0 62 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.1 0.764 85.8 68.5 -61.5 -25.5 10.2 -24.6 12.4 27 28 A K T <4 S+ 0 0 170 -3,-0.9 -1,-0.2 -4,-0.3 -2,-0.2 0.864 120.8 13.5 -59.6 -38.0 8.8 -27.7 14.2 28 29 A D T <4 S+ 0 0 119 -3,-1.0 2,-0.3 -4,-0.3 -2,-0.2 0.518 119.8 62.9-117.6 -16.2 8.3 -29.6 10.8 29 30 A Y S < S- 0 0 59 -4,-2.3 2,-1.6 2,-0.0 56,-0.1 -0.889 75.1-123.4-122.3 152.1 10.1 -27.6 8.2 30 31 A D + 0 0 89 -2,-0.3 56,-2.6 54,-0.2 2,-0.4 -0.755 62.0 162.1 -85.9 85.9 13.7 -26.8 7.4 31 32 A V E -c 86 0A 6 -2,-1.6 2,-0.3 54,-0.2 56,-0.2 -0.910 29.8-165.4-119.7 145.2 12.7 -23.1 7.4 32 33 A I E -c 87 0A 46 54,-2.6 56,-2.9 -2,-0.4 2,-0.4 -0.933 12.6-143.7-125.6 152.3 14.6 -19.8 7.7 33 34 A M E +c 88 0A 68 -2,-0.3 2,-0.3 54,-0.2 56,-0.2 -0.961 33.6 156.0-112.7 126.3 13.3 -16.3 8.4 34 35 A T E -c 89 0A 8 54,-2.7 56,-2.4 -2,-0.4 2,-0.3 -0.943 21.7-172.2-144.5 172.7 15.1 -13.3 6.5 35 36 A R E -c 90 0A 160 -2,-0.3 56,-0.1 54,-0.2 57,-0.1 -0.953 45.2 -52.3-158.2 159.5 14.6 -9.7 5.3 36 37 A E S S+ 0 0 37 54,-0.6 33,-0.1 55,-0.3 32,-0.1 -0.658 121.8 9.5 -84.7 140.6 16.7 -7.4 3.1 37 38 A P S > S+ 0 0 12 0, 0.0 3,-1.0 0, 0.0 -1,-0.3 -0.976 81.7 177.8 -75.6 -21.8 19.6 -6.7 3.5 38 39 A G T 3 S- 0 0 23 1,-0.2 -2,-0.1 5,-0.1 5,-0.0 0.793 75.8 -49.5 61.8 41.9 19.8 -9.5 6.2 39 40 A G T 3 S+ 0 0 54 1,-0.3 -1,-0.2 2,-0.1 -3,-0.1 0.298 94.0 142.9 84.1 -5.1 23.5 -9.3 7.2 40 41 A V <> - 0 0 10 -3,-1.0 4,-2.6 1,-0.1 -1,-0.3 -0.556 51.1-137.7 -67.8 115.8 24.7 -9.4 3.6 41 42 A P H > S+ 0 0 102 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.894 100.5 42.6 -46.4 -52.9 27.8 -7.0 3.6 42 43 A T H > S+ 0 0 23 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.894 115.4 51.1 -59.2 -43.6 27.1 -5.2 0.3 43 44 A G H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.865 109.9 50.0 -60.6 -40.6 23.3 -5.0 1.2 44 45 A E H X S+ 0 0 51 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.887 111.4 48.9 -65.5 -39.2 24.3 -3.5 4.7 45 46 A E H X S+ 0 0 77 -4,-2.3 4,-1.2 -5,-0.2 -2,-0.2 0.883 111.2 48.8 -66.6 -41.9 26.5 -0.9 2.9 46 47 A I H >X S+ 0 0 1 -4,-2.4 4,-1.7 1,-0.2 3,-0.6 0.936 109.0 54.4 -61.6 -48.3 23.7 -0.0 0.4 47 48 A R H 3X S+ 0 0 115 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.856 103.9 55.3 -52.9 -42.6 21.3 0.3 3.5 48 49 A K H 3X S+ 0 0 83 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.852 106.0 50.6 -60.3 -40.4 23.7 2.8 5.1 49 50 A I H << S+ 0 0 16 -4,-1.2 4,-0.3 -3,-0.6 -1,-0.2 0.921 112.4 47.4 -63.6 -45.1 23.6 5.1 2.0 50 51 A V H >< S+ 0 0 33 -4,-1.7 3,-0.7 1,-0.2 -2,-0.2 0.883 115.1 45.7 -61.0 -44.6 19.7 5.0 2.0 51 52 A L H 3< S+ 0 0 113 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.776 113.2 48.6 -72.8 -28.5 19.6 5.8 5.8 52 53 A E T 3< S+ 0 0 141 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.364 87.3 126.5 -89.8 -0.2 22.2 8.6 5.6 53 54 A G < - 0 0 28 -3,-0.7 2,-0.7 -4,-0.3 -3,-0.1 -0.415 50.5-153.0 -67.5 129.7 20.4 10.2 2.7 54 55 A N S S- 0 0 157 1,-0.2 -2,-0.1 -2,-0.2 -1,-0.1 -0.932 81.9 -31.5-105.0 105.6 19.4 13.9 2.9 55 56 A D S S- 0 0 111 -2,-0.7 -1,-0.2 1,-0.2 3,-0.1 0.867 88.9-160.8 49.9 45.5 16.2 14.3 0.6 56 57 A M - 0 0 26 -6,-0.2 -1,-0.2 1,-0.1 -3,-0.0 -0.358 25.7 -99.4 -60.2 131.9 17.6 11.5 -1.7 57 58 A D > - 0 0 40 1,-0.1 4,-2.2 -2,-0.1 5,-0.1 -0.247 30.7-127.4 -49.8 132.9 16.1 11.4 -5.2 58 59 A I H > S+ 0 0 59 1,-0.2 4,-2.2 2,-0.2 -1,-0.1 0.756 107.2 53.6 -59.8 -31.1 13.4 8.7 -5.2 59 60 A R H > S+ 0 0 19 2,-0.2 4,-2.6 3,-0.2 -1,-0.2 0.916 108.1 48.6 -73.0 -43.0 14.9 6.9 -8.3 60 61 A T H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.951 113.4 49.5 -57.3 -49.8 18.4 6.6 -6.7 61 62 A E H X S+ 0 0 37 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.896 110.6 49.3 -54.4 -47.1 16.5 5.2 -3.6 62 63 A A H X S+ 0 0 1 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.896 111.1 49.5 -60.9 -43.1 14.6 2.7 -5.8 63 64 A M H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.874 110.6 50.3 -66.6 -34.9 17.8 1.6 -7.5 64 65 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.889 109.7 49.2 -70.5 -38.7 19.5 1.1 -4.1 65 66 A F H X S+ 0 0 73 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.842 113.2 49.9 -66.0 -35.1 16.6 -1.0 -2.8 66 67 A A H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.878 110.6 47.8 -68.5 -42.6 16.9 -3.1 -6.0 67 68 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.886 113.2 48.3 -66.4 -38.8 20.7 -3.6 -5.6 68 69 A S H X S+ 0 0 11 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.886 109.1 54.3 -66.7 -42.5 20.2 -4.6 -2.0 69 70 A R H X S+ 0 0 4 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.913 109.3 48.1 -56.0 -47.8 17.4 -7.0 -3.1 70 71 A R H X S+ 0 0 20 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.927 110.5 50.1 -63.7 -43.2 19.8 -8.7 -5.6 71 72 A E H X S+ 0 0 7 -4,-2.1 4,-2.4 1,-0.2 5,-0.3 0.901 114.0 45.7 -58.3 -45.7 22.6 -9.1 -3.1 72 73 A H H X>S+ 0 0 0 -4,-2.3 5,-2.4 2,-0.2 4,-1.2 0.829 113.9 49.2 -69.2 -34.0 20.2 -10.7 -0.5 73 74 A L H <>S+ 0 0 0 -4,-2.1 5,-3.5 3,-0.2 -2,-0.2 0.950 117.8 37.8 -70.5 -49.9 18.7 -13.0 -3.2 74 75 A V H <5S+ 0 0 40 -4,-2.7 -2,-0.2 3,-0.2 -3,-0.2 0.885 125.9 35.0 -69.6 -44.8 22.0 -14.3 -4.6 75 76 A L H <5S+ 0 0 100 -4,-2.4 -3,-0.2 -5,-0.3 -1,-0.2 0.686 136.6 10.7 -90.5 -18.7 24.0 -14.5 -1.3 76 77 A K T X5S+ 0 0 64 -4,-1.2 4,-1.4 -5,-0.3 -3,-0.2 0.724 126.2 42.3-124.4 -54.7 21.3 -15.6 1.1 77 78 A V H > S+ 0 0 53 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.871 112.2 47.6 -59.2 -38.0 21.8 -20.8 -1.4 80 81 A A H <>S+ 0 0 6 -4,-1.4 5,-2.1 2,-0.2 -2,-0.2 0.899 111.9 49.5 -68.3 -39.7 19.0 -21.6 1.1 81 82 A L H ><5S+ 0 0 25 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.889 108.0 53.8 -65.1 -38.6 16.6 -22.6 -1.7 82 83 A K H 3<5S+ 0 0 177 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.782 103.9 57.1 -65.0 -27.1 19.3 -24.8 -3.3 83 84 A E T 3<5S- 0 0 131 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.412 123.5-109.7 -81.3 -0.5 19.6 -26.5 0.2 84 85 A G T < 5 + 0 0 44 -3,-1.6 -3,-0.2 1,-0.2 -54,-0.2 0.577 68.0 151.1 81.7 15.4 15.8 -27.4 -0.1 85 86 A K < - 0 0 36 -5,-2.1 -83,-1.7 -84,-0.1 2,-0.6 -0.266 52.7-117.5 -78.8 162.9 14.8 -24.9 2.6 86 87 A V E -ac 2 31A 10 -56,-2.6 -54,-2.6 -85,-0.2 2,-0.6 -0.873 32.8-157.4 -95.0 118.8 11.6 -22.9 3.2 87 88 A V E -ac 3 32A 0 -85,-3.3 -83,-3.1 -2,-0.6 2,-0.6 -0.933 8.0-165.9-107.1 117.3 12.6 -19.2 2.9 88 89 A L E -ac 4 33A 0 -56,-2.9 -54,-2.7 -2,-0.6 2,-0.5 -0.898 12.0-169.3 -97.7 119.1 10.3 -16.7 4.7 89 90 A C E -ac 5 34A 0 -85,-3.0 -83,-1.9 -2,-0.6 2,-0.9 -0.955 19.0-143.5-116.6 123.6 11.2 -13.2 3.5 90 91 A D E S-ac 6 35A 17 -56,-2.4 -54,-0.6 -2,-0.5 -83,-0.1 -0.808 78.8 -8.8 -86.6 103.9 9.8 -10.1 5.1 91 92 A R S S+ 0 0 52 -85,-2.2 -55,-0.3 -2,-0.9 2,-0.2 0.565 71.7 160.1 78.0 137.1 9.2 -7.7 2.1 92 93 A Y >> - 0 0 0 -57,-0.1 3,-1.2 -3,-0.1 4,-1.0 -0.518 61.4 -25.2-154.0-146.4 10.4 -8.2 -1.5 93 94 A I H 3> S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 3,-0.3 0.806 127.0 59.8 -47.3 -45.7 9.5 -6.9 -5.0 94 95 A D H 3> S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.765 99.5 58.0 -61.6 -29.6 5.9 -5.9 -4.1 95 96 A S H <> S+ 0 0 9 -3,-1.2 4,-2.9 2,-0.2 5,-0.4 0.916 108.0 45.7 -66.0 -45.7 7.2 -3.5 -1.4 96 97 A S H X>S+ 0 0 2 -4,-1.0 5,-2.0 -3,-0.3 4,-1.8 0.921 114.0 50.5 -64.1 -41.6 9.2 -1.6 -4.0 97 98 A L H <>S+ 0 0 0 -4,-2.0 5,-2.5 3,-0.2 -2,-0.2 0.927 117.8 37.2 -58.8 -51.1 6.2 -1.6 -6.3 98 99 A A H <>S+ 0 0 0 -4,-2.8 5,-2.8 3,-0.2 -2,-0.2 0.887 128.7 33.0 -70.9 -42.6 3.8 -0.2 -3.6 99 100 A Y H <>S+ 0 0 34 -4,-2.9 5,-1.8 3,-0.2 -3,-0.2 0.951 133.7 21.9 -81.0 -57.6 6.3 2.2 -2.0 100 101 A Q T <5S+ 0 0 9 -4,-1.8 6,-1.8 -5,-0.4 7,-0.3 0.904 131.5 40.5 -78.7 -45.9 8.5 3.5 -4.8 101 102 A G T - 0 0 21 -6,-2.1 4,-2.1 -7,-0.3 5,-0.2 0.082 17.3-120.7 118.4 123.8 5.3 4.5 -11.7 108 109 A V H > S+ 0 0 37 -7,-0.2 4,-2.5 1,-0.2 5,-0.1 0.898 113.2 51.9 -58.5 -40.9 4.6 0.8 -10.9 109 110 A E H > S+ 0 0 167 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.895 110.1 47.9 -62.4 -47.1 5.7 -0.4 -14.4 110 111 A E H > S+ 0 0 83 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.907 115.0 45.3 -59.1 -45.0 9.0 1.5 -14.2 111 112 A V H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.853 111.7 53.6 -69.7 -33.3 9.7 0.1 -10.7 112 113 A R H X S+ 0 0 59 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.912 108.2 48.8 -65.8 -44.2 8.7 -3.4 -12.0 113 114 A A H X S+ 0 0 42 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.930 113.2 48.6 -62.2 -42.3 11.2 -3.3 -14.9 114 115 A L H X S+ 0 0 2 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.949 114.4 44.8 -61.5 -49.5 13.9 -2.2 -12.4 115 116 A N H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.761 108.1 56.3 -71.9 -21.0 13.0 -5.0 -10.0 116 117 A E H X S+ 0 0 86 -4,-2.1 4,-2.2 2,-0.2 5,-0.4 0.884 106.2 51.0 -75.7 -34.3 12.8 -7.6 -12.7 117 118 A F H < S+ 0 0 7 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.930 115.1 46.1 -61.5 -42.8 16.4 -6.7 -13.7 118 119 A A H < S+ 0 0 0 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.862 120.5 35.1 -67.1 -43.8 17.2 -7.2 -10.0 119 120 A I H >< S- 0 0 2 -4,-2.5 3,-2.2 -5,-0.1 -1,-0.2 0.645 86.6-152.1 -91.4 -15.7 15.3 -10.5 -9.5 120 121 A N T 3< S- 0 0 85 -4,-2.2 -3,-0.1 1,-0.3 -4,-0.1 0.874 76.2 -41.0 44.1 53.9 16.0 -12.1 -12.9 121 122 A G T 3 S+ 0 0 60 -5,-0.4 2,-2.0 1,-0.1 -1,-0.3 0.309 101.7 132.9 81.5 -6.7 12.8 -14.2 -12.9 122 123 A L < + 0 0 50 -3,-2.2 -1,-0.1 -6,-0.2 -2,-0.1 -0.471 30.2 167.2 -80.2 75.1 13.1 -15.2 -9.2 123 124 A Y - 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0 0 32 -2,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.463 29.5-113.3 -76.7 157.3 38.6 -0.5 -35.5 334 135 B A H > S+ 0 0 16 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.890 116.8 51.1 -57.7 -39.5 39.5 -3.4 -33.1 335 136 B E H > S+ 0 0 109 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.892 112.5 42.7 -67.6 -46.4 43.0 -3.6 -34.6 336 137 B V H > S+ 0 0 45 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.926 116.1 50.0 -67.1 -44.5 43.9 0.1 -34.2 337 138 B G H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.930 109.7 51.5 -56.3 -47.9 42.3 0.2 -30.7 338 139 B R H X S+ 0 0 82 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.925 110.3 47.8 -53.9 -51.3 44.3 -2.9 -29.7 339 140 B E H X S+ 0 0 96 -4,-2.0 4,-2.8 1,-0.2 -1,-0.2 0.843 112.1 50.3 -62.3 -34.8 47.6 -1.3 -30.9 340 141 B R H X S+ 0 0 16 -4,-2.1 4,-2.1 -129,-0.2 -1,-0.2 0.867 109.0 50.9 -69.5 -41.4 46.8 1.9 -29.0 341 142 B I H X S+ 0 0 48 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.929 117.2 40.2 -60.0 -46.9 46.0 -0.1 -25.8 342 143 B I H < S+ 0 0 99 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.941 115.1 52.0 -63.8 -53.4 49.5 -1.9 -26.1 343 144 B K H < S+ 0 0 134 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.811 114.8 42.7 -51.9 -41.6 51.3 1.3 -27.2 344 145 B N H < 0 0 117 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.870 360.0 360.0 -74.9 -44.7 50.0 3.3 -24.2 345 146 B S < 0 0 124 -4,-2.0 -4,-0.0 -5,-0.2 0, 0.0 -0.306 360.0 360.0 -61.5 360.0 50.5 0.5 -21.6 346 ! 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 0.0 347 153 B D > 0 0 124 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 137.7 45.5 -11.5 -24.0 348 154 B Q H > + 0 0 165 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.879 360.0 47.6 -56.8 -46.3 43.0 -13.6 -26.0 349 155 B E H > S+ 0 0 140 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.910 113.9 47.8 -63.7 -42.3 40.0 -13.0 -23.5 350 156 B D H > S+ 0 0 100 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.887 111.1 51.4 -64.3 -40.8 40.8 -9.2 -23.5 351 157 B L H X S+ 0 0 67 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.894 111.8 46.2 -61.8 -45.1 41.0 -9.1 -27.3 352 158 B K H X S+ 0 0 140 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.818 113.0 49.7 -64.7 -40.2 37.6 -10.9 -27.7 353 159 B F H X S+ 0 0 74 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.913 109.3 52.0 -66.4 -43.1 36.0 -8.6 -25.0 354 160 B H H X S+ 0 0 15 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.916 110.2 49.6 -58.9 -42.6 37.4 -5.5 -26.9 355 161 B E H X S+ 0 0 111 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.820 109.5 50.9 -64.6 -39.3 35.8 -6.9 -30.1 356 162 B K H X S+ 0 0 93 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.834 107.9 52.5 -68.0 -36.1 32.4 -7.4 -28.4 357 163 B V H X S+ 0 0 2 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.935 112.6 45.3 -63.4 -47.4 32.4 -3.8 -27.0 358 164 B I H X S+ 0 0 18 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.928 113.3 49.2 -61.0 -49.8 33.0 -2.4 -30.6 359 165 B E H X S+ 0 0 109 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.881 111.3 51.5 -56.2 -43.5 30.3 -4.8 -32.0 360 166 B G H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.933 110.2 47.1 -59.4 -48.9 28.0 -3.6 -29.2 361 167 B Y H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.902 109.0 55.5 -61.4 -41.1 28.7 0.1 -30.1 362 168 B Q H X S+ 0 0 59 -4,-2.7 4,-1.2 1,-0.2 -1,-0.2 0.913 109.9 46.3 -57.2 -42.3 28.1 -0.7 -33.9 363 169 B E H < S+ 0 0 100 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.896 116.0 45.4 -65.1 -44.6 24.6 -2.1 -33.0 364 170 B I H >X S+ 0 0 0 -4,-2.1 3,-1.8 1,-0.2 4,-0.8 0.928 107.9 55.6 -62.7 -55.9 23.7 0.9 -30.7 365 171 B I H >< S+ 0 0 12 -4,-2.9 3,-0.5 1,-0.3 7,-0.2 0.812 105.2 51.4 -51.8 -40.3 24.9 3.8 -33.1 366 172 B H T 3< S+ 0 0 141 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.444 107.3 55.4 -81.1 -0.3 22.8 2.6 -36.1 367 173 B N T <4 S+ 0 0 126 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.2 0.606 118.3 29.4-104.2 -18.5 19.6 2.6 -33.9 368 174 B E S XX S+ 0 0 24 -4,-0.8 3,-1.9 -3,-0.5 4,-1.1 -0.089 73.6 154.9-133.0 34.1 19.8 6.3 -32.6 369 175 B S T 34 + 0 0 91 1,-0.3 -1,-0.1 2,-0.2 -3,-0.1 0.569 64.7 63.0 -32.3 -37.4 21.6 7.9 -35.6 370 176 B Q T 34 S+ 0 0 154 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.812 109.2 37.5 -66.4 -37.4 20.2 11.5 -34.9 371 177 B R T <4 S+ 0 0 8 -3,-1.9 -44,-2.3 -45,-0.1 2,-0.2 0.840 107.0 81.5 -79.3 -42.8 22.0 11.9 -31.5 372 178 B F E < -h 327 0B 11 -4,-1.1 2,-0.4 -7,-0.2 -44,-0.2 -0.459 52.0-175.3 -75.8 133.9 25.2 10.1 -32.5 373 179 B K E -h 328 0B 88 -46,-2.7 -44,-2.6 -2,-0.2 2,-0.4 -0.986 18.8-147.5-131.7 113.9 28.0 11.7 -34.5 374 180 B S E -h 329 0B 64 -2,-0.4 2,-0.4 -46,-0.2 -44,-0.2 -0.736 9.7-164.3 -90.4 130.7 30.7 9.2 -35.4 375 181 B V E -h 330 0B 5 -46,-3.0 -44,-2.7 -2,-0.4 2,-1.0 -0.944 29.4-115.0-113.5 135.6 34.4 10.3 -35.6 376 182 B N E > +h 331 0B 81 -2,-0.4 3,-0.7 1,-0.2 -44,-0.2 -0.611 33.7 179.7 -72.5 100.8 37.0 8.2 -37.4 377 183 B A T 3 + 0 0 0 -46,-2.2 -45,-0.2 -2,-1.0 -1,-0.2 0.383 68.3 79.8 -86.6 3.9 39.3 7.3 -34.5 378 184 B D T 3 S+ 0 0 67 -47,-0.6 -1,-0.2 2,-0.1 -46,-0.1 0.615 78.8 89.9 -80.7 -13.8 41.7 5.1 -36.7 379 185 B Q S < S- 0 0 46 -3,-0.7 5,-0.1 1,-0.2 0, 0.0 -0.316 102.3 -77.7 -72.0 164.5 43.2 8.5 -37.8 380 186 B P >> - 0 0 84 0, 0.0 4,-1.7 0, 0.0 3,-1.3 -0.327 50.9-107.3 -59.0 150.0 46.2 10.0 -35.8 381 187 B L H 3> S+ 0 0 40 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.732 117.7 62.5 -53.9 -27.9 44.9 11.6 -32.5 382 188 B E H 3> S+ 0 0 167 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.876 108.8 42.3 -65.2 -38.4 45.5 15.2 -33.8 383 189 B N H <> S+ 0 0 73 -3,-1.3 4,-2.7 2,-0.2 -2,-0.2 0.853 112.7 52.6 -75.8 -36.5 43.0 14.5 -36.6 384 190 B V H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.928 112.1 46.5 -62.3 -45.1 40.6 12.7 -34.2 385 191 B V H X S+ 0 0 7 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.934 113.8 48.6 -61.5 -48.6 40.7 15.8 -31.9 386 192 B E H X S+ 0 0 74 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.900 112.3 46.8 -59.4 -50.3 40.2 18.2 -34.8 387 193 B D H X S+ 0 0 61 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.868 113.5 49.1 -60.6 -41.3 37.2 16.3 -36.3 388 194 B T H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.918 112.0 48.7 -63.7 -47.3 35.5 16.0 -32.8 389 195 B Y H X S+ 0 0 25 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.928 113.1 46.9 -58.2 -49.6 36.1 19.7 -32.2 390 196 B Q H X S+ 0 0 91 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.861 111.0 52.7 -61.2 -40.5 34.6 20.6 -35.6 391 197 B T H X S+ 0 0 33 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.923 112.5 44.2 -61.1 -47.5 31.6 18.3 -35.0 392 198 B I H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.908 113.0 50.7 -64.5 -46.4 30.8 19.9 -31.6 393 199 B I H X S+ 0 0 30 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.907 108.6 52.4 -58.2 -46.0 31.3 23.5 -33.0 394 200 B K H < S+ 0 0 122 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.878 113.7 44.5 -58.7 -41.3 28.9 22.7 -35.9 395 201 B Y H >< S+ 0 0 79 -4,-1.7 3,-1.2 1,-0.2 -2,-0.2 0.920 113.9 48.4 -68.5 -47.3 26.3 21.5 -33.4 396 202 B L H 3< S+ 0 0 37 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.772 105.8 57.8 -66.0 -28.7 26.8 24.4 -30.9 397 203 B E T 3< 0 0 139 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.437 360.0 360.0 -81.8 -1.0 26.5 27.1 -33.7 398 204 B K < 0 0 174 -3,-1.2 -2,-0.2 -4,-0.2 -3,-0.1 0.424 360.0 360.0-134.6 360.0 23.0 25.7 -34.7