==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 22-MAR-12 4EAQ . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR E.V.FILIPPOVA,G.MINASOV,L.SHUVALOVA,O.KIRYUKHINA,R.JEDRZEJCZ . 398 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19111.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 317 79.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 11.3 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 . 29 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 47.5 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 1 2 0 5 0 0 0 2 1 2 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 3 5 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 -4 A F 0 0 247 0, 0.0 2,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-111.3 -36.4 0.6 33.2 2 -3 A Q - 0 0 158 1,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.862 360.0-142.2 -99.4 105.2 -33.3 0.6 35.4 3 -2 A S - 0 0 113 -2,-0.8 2,-0.3 1,-0.1 -1,-0.0 -0.139 17.8 -94.9 -69.3 160.1 -30.9 -1.7 33.6 4 -1 A N - 0 0 149 1,-0.1 2,-0.5 2,-0.0 -1,-0.1 -0.602 37.2-129.3 -73.1 129.9 -28.5 -4.2 35.1 5 0 A A - 0 0 77 -2,-0.3 2,-0.8 1,-0.0 83,-0.1 -0.734 16.8-156.9 -84.6 126.1 -24.9 -2.7 35.5 6 1 A M - 0 0 113 -2,-0.5 30,-0.1 82,-0.3 -1,-0.0 -0.775 13.5-165.9-107.1 87.8 -22.3 -5.1 34.0 7 2 A S - 0 0 58 -2,-0.8 2,-0.3 78,-0.2 83,-0.3 -0.289 7.3-177.4 -74.5 155.8 -18.9 -4.3 35.6 8 3 A A E -a 90 0A 1 81,-1.8 83,-3.9 2,-0.0 2,-0.8 -0.951 22.5-147.7-157.4 132.8 -15.6 -5.6 34.2 9 4 A F E +a 91 0A 2 -2,-0.3 120,-2.9 81,-0.2 121,-1.6 -0.914 27.6 178.1-102.9 100.1 -11.9 -5.3 35.4 10 5 A I E -ab 92 130A 0 81,-2.6 83,-3.2 -2,-0.8 2,-0.3 -0.940 6.2-168.9-111.1 119.1 -9.8 -5.2 32.3 11 6 A T E -ab 93 131A 0 119,-2.2 121,-3.0 -2,-0.5 2,-0.4 -0.688 10.0-147.1-105.4 159.4 -6.0 -4.8 32.5 12 7 A F E +ab 94 132A 0 81,-2.0 83,-2.1 -2,-0.3 2,-0.3 -0.995 18.3 178.5-129.5 132.5 -3.5 -4.0 29.8 13 8 A E E + b 0 133A 0 119,-2.8 121,-2.6 -2,-0.4 81,-0.0 -0.909 16.3 124.0-135.5 152.2 0.1 -5.4 29.8 14 9 A G - 0 0 0 -2,-0.3 121,-0.1 119,-0.2 3,-0.1 -0.845 51.0 -95.0 165.5 158.1 3.0 -5.1 27.4 15 10 A P > - 0 0 1 0, 0.0 3,-1.2 0, 0.0 5,-0.3 -0.280 61.8 -66.2 -81.4-174.5 6.6 -4.1 27.3 16 11 A E T 3 S+ 0 0 73 1,-0.2 129,-0.1 2,-0.1 128,-0.1 -0.333 122.8 31.9 -68.7 147.1 7.9 -0.7 26.3 17 12 A G T 3 S+ 0 0 19 127,-0.1 -1,-0.2 -3,-0.1 127,-0.2 0.545 83.2 113.0 81.8 7.9 7.3 0.1 22.6 18 13 A S S < S- 0 0 2 -3,-1.2 -2,-0.1 118,-0.1 123,-0.0 0.524 86.0-118.6 -89.3 -7.3 4.0 -1.9 22.5 19 14 A G > + 0 0 16 -4,-0.1 4,-2.6 122,-0.1 3,-0.4 0.478 65.9 144.6 81.2 8.8 1.9 1.2 21.9 20 15 A K H > + 0 0 20 -5,-0.3 4,-2.9 1,-0.2 5,-0.3 0.843 64.6 54.0 -48.7 -47.1 -0.0 0.5 25.2 21 16 A T H > S+ 0 0 93 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.938 114.3 39.0 -55.1 -55.5 -0.5 4.1 26.1 22 17 A T H > S+ 0 0 57 -3,-0.4 4,-2.7 1,-0.2 5,-0.2 0.872 115.9 54.8 -63.7 -37.1 -2.1 5.1 22.8 23 18 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.944 107.5 45.5 -61.6 -50.9 -4.0 1.9 22.7 24 19 A I H X S+ 0 0 4 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.873 115.8 49.3 -63.9 -38.4 -5.7 2.1 26.1 25 20 A N H X S+ 0 0 64 -4,-1.8 4,-2.1 -5,-0.3 -1,-0.2 0.927 112.8 44.1 -64.5 -48.9 -6.6 5.8 25.4 26 21 A E H X S+ 0 0 91 -4,-2.7 4,-1.4 2,-0.2 -2,-0.2 0.906 114.2 51.0 -66.2 -38.2 -8.1 5.2 22.0 27 22 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.2 3,-0.3 0.924 107.6 54.2 -62.6 -43.8 -10.0 2.1 23.3 28 23 A Y H X S+ 0 0 61 -4,-2.1 4,-2.3 1,-0.3 -2,-0.2 0.943 107.9 48.9 -54.6 -53.0 -11.4 4.2 26.2 29 24 A H H < S+ 0 0 100 -4,-2.1 4,-0.3 1,-0.2 -1,-0.3 0.781 112.4 48.0 -63.8 -28.5 -12.8 6.8 23.9 30 25 A R H >< S+ 0 0 74 -4,-1.4 3,-0.6 -3,-0.3 4,-0.4 0.860 113.6 46.7 -77.8 -35.6 -14.4 4.3 21.6 31 26 A L H >X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 3,-1.4 0.827 94.8 73.8 -74.7 -31.3 -16.0 2.4 24.6 32 27 A V T 3< S+ 0 0 66 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.1 0.691 88.2 65.6 -56.0 -20.2 -17.4 5.4 26.4 33 28 A K T <4 S+ 0 0 159 -3,-0.6 -1,-0.3 -4,-0.3 -2,-0.2 0.901 118.6 18.9 -70.6 -38.1 -20.0 5.6 23.7 34 29 A D T <4 S+ 0 0 115 -3,-1.4 2,-0.3 -4,-0.4 -2,-0.2 0.512 123.0 44.9-108.7 -14.8 -21.6 2.3 24.7 35 30 A Y S < S- 0 0 37 -4,-2.1 2,-1.0 55,-0.0 54,-0.1 -0.934 77.3-111.2-134.6 159.3 -20.5 1.7 28.3 36 31 A D + 0 0 89 -2,-0.3 54,-2.6 52,-0.3 2,-0.3 -0.809 60.6 166.9 -87.2 106.3 -19.9 3.3 31.6 37 32 A V E -c 90 0A 10 -2,-1.0 2,-0.3 52,-0.2 54,-0.2 -0.894 30.5-167.3-134.7 148.4 -16.1 3.2 31.7 38 33 A I E -c 91 0A 42 52,-2.4 54,-3.5 -2,-0.3 2,-0.4 -0.971 12.9-147.2-129.7 150.4 -13.2 4.6 33.5 39 34 A M E +c 92 0A 69 -2,-0.3 2,-0.3 52,-0.2 54,-0.2 -0.969 30.2 162.1-115.6 128.9 -9.5 4.5 32.5 40 35 A T E -c 93 0A 9 52,-3.4 54,-2.8 -2,-0.4 2,-0.3 -0.926 23.8-166.2-143.8 169.1 -6.9 4.3 35.3 41 36 A R > - 0 0 146 -2,-0.3 3,-1.0 52,-0.2 54,-0.1 -0.928 47.0 -59.2-154.0 141.6 -3.3 3.4 36.1 42 37 A E T 3 S+ 0 0 5 52,-0.5 31,-0.1 1,-0.3 30,-0.1 -0.296 123.8 16.8 -66.0 140.7 -1.6 2.8 39.5 43 38 A P T > S- 0 0 4 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 -0.999 84.4-173.8 -76.4 -15.0 -1.5 4.7 41.9 44 39 A G T < - 0 0 23 -3,-1.0 -2,-0.1 1,-0.3 5,-0.0 0.740 69.4 -59.6 72.7 19.5 -4.3 6.5 40.0 45 40 A G T 3 S+ 0 0 50 1,-0.3 -1,-0.3 -4,-0.1 -3,-0.1 0.418 89.5 147.1 85.5 3.2 -4.4 9.5 42.3 46 41 A V <> - 0 0 10 -3,-1.4 4,-2.6 1,-0.1 -1,-0.3 -0.531 54.2-123.3 -68.9 129.7 -5.3 7.6 45.5 47 42 A P H > S+ 0 0 100 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.854 105.2 35.8 -43.2 -58.8 -3.5 9.6 48.4 48 43 A T H > S+ 0 0 25 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.862 114.7 57.8 -69.5 -36.5 -1.4 6.9 49.9 49 44 A G H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.930 107.7 47.9 -59.4 -39.0 -0.7 5.3 46.6 50 45 A E H X S+ 0 0 82 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.854 108.9 52.3 -72.6 -34.1 0.7 8.6 45.4 51 46 A E H X S+ 0 0 80 -4,-1.4 4,-1.0 -5,-0.2 3,-0.4 0.926 109.8 50.5 -63.9 -44.0 2.9 9.1 48.5 52 47 A I H >X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 3,-1.1 0.939 108.1 52.9 -59.9 -43.4 4.4 5.6 48.0 53 48 A R H 3< S+ 0 0 42 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.774 101.6 58.4 -64.0 -30.6 5.2 6.4 44.3 54 49 A K H >X S+ 0 0 85 -4,-1.3 4,-3.0 -3,-0.4 3,-0.9 0.798 102.8 54.9 -70.7 -26.7 7.1 9.5 45.2 55 50 A I H << S+ 0 0 11 -3,-1.1 -2,-0.2 -4,-1.0 -1,-0.2 0.926 103.8 53.9 -70.3 -43.5 9.4 7.3 47.4 56 51 A V T 3< S+ 0 0 36 -4,-1.5 -1,-0.2 1,-0.1 -2,-0.2 0.354 121.4 33.2 -70.1 5.1 10.0 5.1 44.3 57 52 A L T <4 0 0 140 -3,-0.9 -2,-0.2 0, 0.0 -3,-0.2 0.623 360.0 360.0-121.4 -61.8 11.1 8.4 42.5 58 53 A E < 0 0 154 -4,-3.0 -3,-0.1 -5,-0.1 -4,-0.0 0.517 360.0 360.0 -64.5 360.0 12.7 10.8 45.0 59 ! 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 60 57 A M 0 0 93 0, 0.0 5,-0.1 0, 0.0 215,-0.0 0.000 360.0 360.0 360.0 133.6 16.8 1.3 46.5 61 58 A D > - 0 0 43 1,-0.1 4,-2.3 3,-0.1 5,-0.2 -0.207 360.0-124.8 -57.9 140.6 16.8 -2.5 47.0 62 59 A I H > S+ 0 0 54 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.813 110.3 50.9 -59.5 -36.9 14.8 -4.5 44.4 63 60 A R H > S+ 0 0 24 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.890 109.1 51.4 -67.8 -41.0 12.7 -6.3 47.1 64 61 A T H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.931 110.5 48.7 -58.4 -45.2 11.9 -3.0 48.7 65 62 A E H X S+ 0 0 25 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.925 109.1 53.4 -63.1 -40.9 10.7 -1.6 45.4 66 63 A A H X S+ 0 0 1 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.906 109.6 47.9 -61.3 -41.1 8.6 -4.7 44.8 67 64 A M H X S+ 0 0 1 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.865 110.6 51.6 -68.7 -35.8 6.9 -4.2 48.2 68 65 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.908 109.2 48.9 -67.7 -43.1 6.3 -0.5 47.5 69 66 A F H X S+ 0 0 40 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.894 112.8 50.5 -57.4 -45.8 4.6 -1.3 44.1 70 67 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.922 110.2 48.0 -59.8 -36.7 2.5 -3.9 45.8 71 68 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.924 111.8 49.2 -73.5 -38.6 1.4 -1.5 48.5 72 69 A S H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.905 110.3 54.2 -65.9 -38.6 0.5 1.2 45.9 73 70 A R H X S+ 0 0 4 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.895 106.5 49.8 -60.9 -40.2 -1.4 -1.5 44.0 74 71 A R H X S+ 0 0 26 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.935 110.2 50.2 -68.0 -42.4 -3.5 -2.4 47.1 75 72 A E H X S+ 0 0 7 -4,-2.2 4,-2.3 1,-0.2 5,-0.3 0.922 112.9 46.1 -60.9 -49.3 -4.4 1.2 47.7 76 73 A H H X>S+ 0 0 0 -4,-2.4 5,-2.2 2,-0.2 4,-1.6 0.895 114.5 48.9 -57.6 -43.8 -5.5 1.8 44.1 77 74 A L H <>S+ 0 0 2 -4,-2.4 5,-3.1 -5,-0.2 -2,-0.2 0.981 117.4 38.1 -60.8 -52.5 -7.4 -1.5 44.1 78 75 A V H <5S+ 0 0 41 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.827 125.8 34.8 -72.3 -37.0 -9.3 -0.9 47.4 79 76 A L H <5S+ 0 0 97 -4,-2.3 -1,-0.2 -5,-0.3 -3,-0.2 0.652 135.2 12.4 -97.8 -13.4 -9.9 2.8 47.1 80 77 A K T X5S+ 0 0 62 -4,-1.6 4,-1.6 -5,-0.3 -3,-0.2 0.702 124.0 42.6-125.3 -54.6 -10.5 3.2 43.3 81 78 A V H > S+ 0 0 45 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.924 111.5 48.6 -60.8 -37.8 -15.6 1.0 44.3 84 81 A A H <>S+ 0 0 7 -4,-1.6 5,-2.1 1,-0.2 3,-0.4 0.933 111.1 49.8 -68.5 -39.4 -15.9 1.6 40.5 85 82 A L H ><5S+ 0 0 27 -4,-2.8 3,-1.9 1,-0.2 -1,-0.2 0.922 107.6 54.7 -62.5 -43.8 -16.6 -2.1 40.0 86 83 A K H 3<5S+ 0 0 175 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.817 105.3 54.6 -57.1 -31.3 -19.3 -1.9 42.7 87 84 A E T 3<5S- 0 0 121 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.231 125.0 -99.6 -86.7 7.7 -20.9 1.0 40.8 88 85 A G T < 5S+ 0 0 11 -3,-1.9 -82,-0.3 1,-0.2 -52,-0.3 0.583 70.9 149.5 88.1 18.3 -21.2 -1.0 37.6 89 86 A K < - 0 0 40 -5,-2.1 -81,-1.8 -82,-0.1 2,-0.6 -0.396 51.4-129.0 -92.6 153.5 -18.2 0.3 35.6 90 87 A V E -ac 8 37A 2 -54,-2.6 -52,-2.4 -83,-0.3 2,-0.6 -0.892 32.9-153.4 -88.2 118.1 -15.9 -1.2 33.1 91 88 A V E -ac 9 38A 0 -83,-3.9 -81,-2.6 -2,-0.6 2,-0.6 -0.934 8.3-162.1-101.8 116.3 -12.5 -0.4 34.6 92 89 A L E -ac 10 39A 0 -54,-3.5 -52,-3.4 -2,-0.6 2,-0.5 -0.873 15.0-170.2 -98.9 116.7 -9.6 -0.1 32.0 93 90 A C E -ac 11 40A 0 -83,-3.2 -81,-2.0 -2,-0.6 2,-1.0 -0.922 20.0-144.9-120.2 120.6 -6.3 -0.4 34.0 94 91 A D E S-a 12 0A 13 -54,-2.8 -52,-0.5 -2,-0.5 -81,-0.1 -0.716 76.4 -11.3 -83.7 100.8 -2.9 0.2 32.5 95 92 A R + 0 0 49 -83,-2.1 -53,-0.3 -2,-1.0 2,-0.2 0.321 68.5 164.0 83.5 146.6 -0.6 -2.4 34.2 96 93 A Y >> - 0 0 0 -85,-0.1 3,-1.5 -55,-0.1 4,-1.0 -0.789 60.4 -29.3-164.1-147.5 -1.4 -4.6 37.2 97 94 A I H 3> S+ 0 0 0 1,-0.3 4,-2.1 -2,-0.2 3,-0.3 0.830 124.5 62.2 -56.6 -35.3 0.1 -7.7 38.8 98 95 A D H 3> S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.787 98.8 57.6 -63.2 -29.9 1.5 -9.2 35.6 99 96 A S H <> S+ 0 0 8 -3,-1.5 4,-3.1 2,-0.2 5,-0.5 0.923 105.8 48.6 -64.4 -43.4 3.8 -6.2 35.2 100 97 A S H X>S+ 0 0 3 -4,-1.0 5,-2.4 -3,-0.3 4,-1.2 0.909 112.4 49.9 -61.9 -39.4 5.3 -6.9 38.6 101 98 A L H <>S+ 0 0 0 -4,-2.1 5,-2.5 3,-0.2 -2,-0.2 0.941 116.7 40.2 -66.0 -42.2 5.8 -10.6 37.7 102 99 A A H <>S+ 0 0 0 -4,-2.5 5,-2.6 3,-0.2 -2,-0.2 0.931 128.1 29.2 -73.8 -46.7 7.5 -9.7 34.3 103 100 A Y H <>S+ 0 0 30 -4,-3.1 5,-2.2 -5,-0.2 6,-0.2 0.959 134.0 23.9 -81.6 -53.9 9.7 -6.8 35.5 104 101 A Q T <5S+ 0 0 13 -4,-1.2 6,-1.9 -5,-0.5 7,-0.3 0.913 129.7 39.7 -79.8 -46.9 10.4 -7.5 39.2 105 102 A G T - 0 0 29 -6,-2.5 4,-2.1 -7,-0.3 5,-0.2 0.043 21.0-122.1 118.8 123.1 11.6 -14.9 41.2 112 109 A V H > S+ 0 0 17 -7,-0.3 4,-2.4 1,-0.2 5,-0.2 0.936 111.6 50.7 -61.3 -44.3 8.2 -14.8 39.6 113 110 A E H > S+ 0 0 128 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.898 109.4 49.6 -64.4 -36.7 6.7 -17.0 42.2 114 111 A E H > S+ 0 0 83 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.912 114.1 45.6 -66.0 -41.0 8.0 -14.9 45.2 115 112 A V H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.870 111.3 53.1 -73.0 -29.9 6.6 -11.7 43.5 116 113 A R H X S+ 0 0 33 -4,-2.4 4,-2.6 -5,-0.2 -2,-0.2 0.929 109.2 49.6 -67.7 -45.4 3.3 -13.5 42.7 117 114 A A H X S+ 0 0 61 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.885 111.6 48.1 -61.0 -42.8 3.0 -14.5 46.4 118 115 A L H X S+ 0 0 7 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.893 113.4 48.0 -59.6 -47.3 3.7 -10.9 47.6 119 116 A N H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.853 104.3 58.5 -66.5 -35.1 1.2 -9.5 45.1 120 117 A E H X S+ 0 0 79 -4,-2.6 4,-2.3 1,-0.2 5,-0.4 0.881 103.7 54.3 -63.5 -28.5 -1.5 -12.0 46.1 121 118 A F H < S+ 0 0 17 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.931 112.7 44.2 -67.2 -37.0 -1.2 -10.6 49.6 122 119 A A H < S+ 0 0 0 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.891 123.6 33.3 -75.9 -37.5 -1.8 -7.1 48.1 123 120 A I H >< S- 0 0 3 -4,-2.6 3,-1.5 -46,-0.1 -2,-0.2 0.600 90.3-142.7 -96.0 -14.8 -4.7 -8.1 45.8 124 121 A N T 3< S- 0 0 96 -4,-2.3 -3,-0.1 1,-0.3 -4,-0.1 0.901 73.8 -49.4 53.9 49.2 -6.3 -10.8 48.0 125 122 A G T 3 S+ 0 0 52 -5,-0.4 2,-1.6 1,-0.2 -1,-0.3 0.486 96.5 140.6 71.5 9.4 -7.1 -13.0 44.9 126 123 A L < + 0 0 54 -3,-1.5 -1,-0.2 -6,-0.2 -2,-0.0 -0.579 25.9 173.8 -87.8 86.9 -8.7 -10.2 42.8 127 124 A Y - 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0 0 38 -5,-1.9 -83,-2.2 -84,-0.1 2,-0.7 -0.489 51.5-121.3 -92.0 159.0 29.0 -6.4 66.0 290 87 B V E -eg 206 235B 8 -56,-2.7 -54,-2.2 -85,-0.3 2,-0.6 -0.887 32.6-156.3 -93.6 113.7 26.3 -7.2 68.5 291 88 B V E -eg 207 236B 0 -85,-4.1 -83,-3.2 -2,-0.7 2,-0.7 -0.879 8.6-163.0-100.1 121.3 23.2 -5.6 67.1 292 89 B L E -eg 208 237B 0 -56,-2.8 -54,-2.5 -2,-0.6 2,-0.6 -0.897 15.6-168.2-102.3 111.3 20.4 -4.8 69.6 293 90 B C E -eg 209 238B 0 -85,-3.5 -83,-2.4 -2,-0.7 2,-1.0 -0.911 18.2-143.6-113.6 122.5 17.3 -4.1 67.6 294 91 B D E S-eg 210 239B 9 -56,-2.7 -54,-0.6 -2,-0.6 -83,-0.1 -0.681 76.8 -11.4 -83.5 96.9 14.1 -2.6 69.0 295 92 B R S S+ 0 0 47 -85,-2.1 -55,-0.3 -2,-1.0 2,-0.2 0.278 70.4 163.8 86.0 144.6 11.2 -4.5 67.3 296 93 B Y >> - 0 0 1 -87,-0.1 3,-1.2 -57,-0.1 4,-0.9 -0.724 61.2 -30.5-159.7-146.3 11.5 -6.7 64.2 297 94 B I H >> S+ 0 0 0 1,-0.3 4,-2.3 -2,-0.2 3,-0.5 0.835 125.6 64.0 -54.9 -36.5 9.4 -9.3 62.5 298 95 B D H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.845 96.5 59.3 -60.6 -32.5 7.6 -10.5 65.7 299 96 B S H <> S+ 0 0 8 -3,-1.2 4,-2.8 2,-0.2 5,-0.5 0.897 107.4 44.7 -61.9 -43.1 6.1 -7.0 66.0 300 97 B S H S+ 0 0 1 -4,-0.9 5,-2.4 -3,-0.5 4,-1.1 0.919 111.8 53.5 -67.5 -41.3 4.4 -7.3 62.6 301 98 B L H <>S+ 0 0 0 -4,-2.3 5,-1.9 3,-0.2 -2,-0.2 0.918 117.7 35.9 -58.8 -44.4 3.3 -10.8 63.4 302 99 B A H <>S+ 0 0 0 -4,-2.7 5,-2.6 3,-0.2 -2,-0.2 0.894 128.7 31.4 -75.6 -44.0 1.6 -9.7 66.7 303 100 B Y H <>S+ 0 0 42 -4,-2.8 5,-1.9 -5,-0.2 -3,-0.2 0.958 133.3 25.3 -81.2 -57.5 0.3 -6.2 65.7 304 101 B Q T <5S+ 0 0 12 -4,-1.1 6,-1.6 -5,-0.5 7,-0.3 0.930 130.4 38.1 -75.3 -45.6 -0.5 -6.7 62.0 305 102 B G T - 0 0 21 -6,-2.2 4,-2.0 -7,-0.3 5,-0.2 0.024 18.5-118.8 119.1 126.2 -3.6 -13.6 59.9 312 109 B V H > S+ 0 0 24 -7,-0.2 4,-2.4 1,-0.2 5,-0.1 0.918 111.9 49.1 -60.6 -47.0 -0.2 -14.5 61.4 313 110 B E H > S+ 0 0 116 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.889 110.0 51.7 -64.6 -34.2 0.9 -16.8 58.6 314 111 B E H > S+ 0 0 93 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.908 113.3 44.6 -65.9 -42.8 -0.0 -14.3 55.9 315 112 B V H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.840 109.4 56.6 -71.4 -31.5 2.0 -11.7 57.6 316 113 B R H X S+ 0 0 24 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.932 106.9 49.1 -64.7 -42.4 4.9 -14.1 58.2 317 114 B A H X S+ 0 0 66 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.882 110.7 49.9 -66.4 -37.8 5.1 -14.9 54.4 318 115 B L H X S+ 0 0 5 -4,-1.7 4,-1.5 1,-0.2 3,-0.4 0.942 112.7 47.5 -61.8 -48.1 5.2 -11.2 53.6 319 116 B N H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.840 104.5 59.0 -65.9 -30.3 7.9 -10.6 56.1 320 117 B E H X S+ 0 0 80 -4,-2.2 4,-1.4 1,-0.2 5,-0.4 0.843 104.0 52.8 -68.3 -27.5 10.0 -13.6 54.9 321 118 B F H < S+ 0 0 13 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.918 112.6 45.3 -70.2 -40.8 10.1 -11.9 51.5 322 119 B A H < S+ 0 0 0 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.849 123.8 31.7 -70.4 -36.3 11.3 -8.8 53.2 323 120 B I H >< S- 0 0 2 -4,-2.6 3,-2.6 -46,-0.1 -1,-0.2 0.443 91.3-140.8-103.5 -4.5 14.0 -10.4 55.4 324 121 B N T 3< S- 0 0 99 -4,-1.4 -3,-0.1 1,-0.3 -4,-0.1 0.855 72.8 -49.8 45.7 46.9 14.9 -13.3 53.1 325 122 B G T 3 S+ 0 0 48 -5,-0.4 2,-1.6 1,-0.2 -1,-0.3 0.506 95.5 141.6 77.2 4.7 15.1 -15.7 56.1 326 123 B L < + 0 0 55 -3,-2.6 -1,-0.2 -6,-0.2 -2,-0.0 -0.597 26.8 175.1 -83.6 87.6 17.4 -13.6 58.3 327 124 B Y - 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0 0 33 -2,-0.4 4,-2.9 1,-0.1 5,-0.3 -0.465 25.1-115.8 -77.0 152.4 0.8 -8.3 82.0 338 135 B A H > S+ 0 0 15 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.910 115.1 49.6 -53.8 -40.9 -2.0 -6.3 80.3 339 136 B E H > S+ 0 0 108 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.865 112.0 43.9 -69.4 -43.2 -2.8 -4.7 83.7 340 137 B V H > S+ 0 0 46 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.936 114.9 51.5 -67.1 -43.8 0.7 -3.7 84.7 341 138 B G H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.947 108.0 52.8 -56.8 -48.9 1.2 -2.4 81.1 342 139 B R H X S+ 0 0 75 -4,-2.7 4,-1.8 -5,-0.3 -1,-0.2 0.926 109.9 46.7 -51.1 -52.6 -1.9 -0.4 81.4 343 140 B E H X S+ 0 0 100 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.868 110.9 52.9 -62.3 -35.3 -0.8 1.2 84.6 344 141 B R H X S+ 0 0 27 -4,-2.5 4,-0.5 1,-0.2 -1,-0.2 0.877 107.7 51.5 -66.8 -37.2 2.7 2.0 83.1 345 142 B I H < S+ 0 0 34 -4,-2.5 3,-0.4 2,-0.2 -2,-0.2 0.870 113.0 43.3 -66.2 -40.9 1.1 3.7 80.1 346 143 B I H < S+ 0 0 91 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.891 109.8 57.3 -73.1 -39.1 -1.1 6.0 82.2 347 144 B K H < 0 0 149 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.637 360.0 360.0 -65.0 -13.9 1.8 6.7 84.6 348 145 B N < 0 0 149 -4,-0.5 -3,-0.1 -3,-0.4 -4,-0.0 -0.191 360.0 360.0-123.4 360.0 3.8 7.9 81.5 349 ! 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 0.0 350 152 B L 0 0 102 0, 0.0 -4,-0.0 0, 0.0 -8,-0.0 0.000 360.0 360.0 360.0 144.6 -7.4 4.9 78.9 351 153 B D > - 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