==== 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-AUG-12 4GFD . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR N.B.OLIVIER,G.MARTINEZ-BOTELLA,T.KEATING . 382 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17289.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 306 80.1 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 . 26 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 186 48.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 3.7 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 2 4 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 0 100 0, 0.0 2,-0.3 0, 0.0 84,-0.2 0.000 360.0 360.0 360.0 158.3 13.2 -25.3 -0.6 2 3 A A E -a 85 0A 1 82,-1.8 84,-3.3 2,-0.1 2,-0.6 -0.962 360.0-150.9-156.0 135.5 10.8 -22.3 -0.7 3 4 A F E +a 86 0A 0 -2,-0.3 121,-2.5 82,-0.2 122,-1.5 -0.933 25.3 177.2-108.0 110.5 11.3 -18.5 -1.1 4 5 A I E -ab 87 125A 0 82,-2.8 84,-3.1 -2,-0.6 2,-0.3 -0.958 8.6-164.6-120.2 120.1 8.4 -16.8 0.8 5 6 A T E -ab 88 126A 0 120,-2.2 122,-2.8 -2,-0.5 2,-0.4 -0.722 8.6-145.2-105.6 157.5 8.1 -13.0 1.0 6 7 A F E +ab 89 127A 0 82,-2.2 84,-2.2 -2,-0.3 2,-0.3 -0.978 20.9 179.7-123.5 130.5 6.0 -11.0 3.4 7 8 A E E + b 0 128A 0 120,-2.7 122,-3.0 -2,-0.4 82,-0.0 -0.936 18.3 109.0-132.8 155.3 4.5 -7.7 2.3 8 9 A G - 0 0 0 -2,-0.3 122,-0.1 120,-0.2 3,-0.1 -0.794 57.8 -81.0 156.5 163.0 2.3 -5.0 3.8 9 10 A P > - 0 0 0 0, 0.0 3,-1.2 0, 0.0 5,-0.3 -0.267 64.2 -74.0 -73.8 177.2 2.2 -1.4 5.1 10 11 A E T 3 S+ 0 0 48 1,-0.2 130,-0.2 2,-0.1 129,-0.1 -0.312 122.1 36.6 -64.2 152.3 3.4 -0.5 8.6 11 12 A G T 3 S+ 0 0 16 128,-0.2 -1,-0.2 -3,-0.1 128,-0.2 0.505 80.9 114.0 77.4 9.1 0.8 -1.6 11.2 12 13 A S S < S- 0 0 1 -3,-1.2 -2,-0.1 119,-0.1 124,-0.1 0.452 90.0-113.6 -85.9 -4.0 -0.1 -4.8 9.3 13 14 A G > + 0 0 12 123,-0.1 4,-2.7 -4,-0.1 5,-0.2 0.654 68.8 146.6 77.7 21.3 1.4 -7.0 12.1 14 15 A K H > + 0 0 18 -5,-0.3 4,-2.8 1,-0.2 5,-0.2 0.876 65.9 49.4 -57.7 -44.3 4.2 -8.1 9.8 15 16 A T H > S+ 0 0 92 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.924 114.9 44.1 -61.4 -48.1 6.9 -8.4 12.4 16 17 A T H > S+ 0 0 59 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.911 114.4 51.3 -61.8 -46.3 4.7 -10.5 14.8 17 18 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.940 111.0 45.0 -61.0 -53.1 3.5 -12.6 11.9 18 19 A I H X S+ 0 0 6 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.943 115.5 47.6 -58.4 -48.5 7.0 -13.5 10.5 19 20 A N H X S+ 0 0 64 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.907 115.4 44.0 -60.0 -44.3 8.4 -14.3 14.0 20 21 A E H X S+ 0 0 95 -4,-2.6 4,-1.5 2,-0.2 -1,-0.2 0.895 114.6 48.9 -67.6 -40.2 5.4 -16.5 15.0 21 22 A V H X S+ 0 0 0 -4,-2.7 4,-2.9 -5,-0.2 -2,-0.2 0.897 110.6 52.8 -64.8 -39.6 5.3 -18.3 11.6 22 23 A Y H X S+ 0 0 63 -4,-2.7 4,-2.3 -5,-0.3 -2,-0.2 0.935 107.3 51.5 -58.7 -50.1 9.1 -18.9 11.9 23 24 A H H < S+ 0 0 110 -4,-2.1 4,-0.2 1,-0.2 -1,-0.2 0.814 115.9 41.2 -59.7 -31.0 8.7 -20.4 15.4 24 25 A R H >< S+ 0 0 66 -4,-1.5 3,-0.8 2,-0.1 4,-0.3 0.862 114.4 49.4 -85.2 -40.3 6.0 -22.8 14.1 25 26 A L H >X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 3,-1.6 0.838 96.4 70.9 -71.3 -28.0 7.6 -23.8 10.8 26 27 A V T 3< S+ 0 0 65 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.1 0.719 86.3 68.8 -60.9 -22.0 11.1 -24.6 12.4 27 28 A K T <4 S+ 0 0 168 -3,-0.8 -1,-0.3 -4,-0.2 -2,-0.2 0.839 119.9 15.6 -62.0 -34.7 9.5 -27.7 14.0 28 29 A D T <4 S+ 0 0 110 -3,-1.6 2,-0.3 -4,-0.3 -2,-0.2 0.590 125.3 47.2-116.2 -21.4 9.2 -29.3 10.5 29 30 A Y S < S- 0 0 60 -4,-2.3 2,-1.0 56,-0.0 55,-0.1 -0.846 77.3-113.6-128.1 159.7 11.5 -27.2 8.1 30 31 A D + 0 0 86 53,-0.4 55,-2.6 -2,-0.3 2,-0.3 -0.856 57.7 176.2 -88.8 101.3 15.0 -25.8 8.0 31 32 A V E -c 85 0A 6 -2,-1.0 2,-0.3 53,-0.2 55,-0.2 -0.886 22.8-171.3-118.5 147.2 13.8 -22.2 8.1 32 33 A I E -c 86 0A 40 53,-2.1 55,-2.8 -2,-0.3 2,-0.4 -0.961 14.9-143.2-132.1 151.6 15.5 -18.8 8.2 33 34 A M E +c 87 0A 65 -2,-0.3 2,-0.3 53,-0.2 55,-0.2 -0.930 32.4 161.0-109.7 136.3 14.1 -15.3 8.7 34 35 A T E -c 88 0A 12 53,-2.4 55,-2.7 -2,-0.4 2,-0.3 -0.967 21.8-173.6-149.5 164.3 15.8 -12.5 6.7 35 36 A R E -c 89 0A 162 -2,-0.3 55,-0.1 53,-0.2 56,-0.1 -0.952 46.3 -56.3-151.2 157.2 15.2 -8.9 5.5 36 37 A E S S+ 0 0 28 53,-0.6 32,-0.1 54,-0.3 31,-0.1 -0.640 121.9 16.6 -81.5 147.4 17.4 -6.8 3.2 37 38 A P S > S- 0 0 11 0, 0.0 3,-1.1 0, 0.0 -1,-0.3 -0.988 82.9-178.7 -71.6 -15.8 20.2 -6.0 3.4 38 39 A G T 3 S- 0 0 21 1,-0.2 -2,-0.1 5,-0.1 5,-0.0 0.677 71.0 -55.8 66.7 28.4 20.4 -8.9 6.0 39 40 A G T 3 S+ 0 0 51 1,-0.3 -1,-0.2 2,-0.1 -3,-0.1 0.399 90.5 144.3 87.6 -1.6 24.1 -8.6 7.0 40 41 A V <> - 0 0 9 -3,-1.1 4,-2.8 1,-0.1 -1,-0.3 -0.596 52.8-132.5 -70.0 120.4 25.5 -8.9 3.5 41 42 A P H > S+ 0 0 97 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.883 102.3 43.4 -46.1 -54.1 28.6 -6.5 3.6 42 43 A T H > S+ 0 0 28 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.896 115.4 50.0 -58.8 -45.4 27.9 -4.6 0.3 43 44 A G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.885 109.0 52.1 -61.2 -40.6 24.1 -4.4 1.1 44 45 A E H X S+ 0 0 57 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.889 109.5 49.5 -64.0 -37.3 24.9 -3.0 4.6 45 46 A E H X S+ 0 0 68 -4,-2.0 4,-1.7 -5,-0.2 -2,-0.2 0.897 111.1 49.3 -67.5 -40.6 27.2 -0.3 3.0 46 47 A I H X S+ 0 0 1 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.927 109.0 53.1 -62.9 -43.8 24.4 0.6 0.5 47 48 A R H X S+ 0 0 117 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.911 105.6 54.3 -60.2 -40.4 22.0 0.8 3.5 48 49 A K H X S+ 0 0 86 -4,-2.1 4,-3.5 1,-0.2 -1,-0.2 0.909 107.1 50.9 -60.9 -41.1 24.4 3.3 5.3 49 50 A I H < S+ 0 0 14 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.926 112.6 46.5 -59.4 -46.0 24.4 5.5 2.2 50 51 A V H < S+ 0 0 34 -4,-2.1 3,-0.4 1,-0.2 -2,-0.2 0.912 122.3 35.3 -61.1 -46.9 20.5 5.5 2.3 51 52 A L H < S+ 0 0 107 -4,-2.8 2,-0.6 1,-0.2 -2,-0.2 0.771 119.0 47.7 -80.3 -35.0 20.3 6.2 6.1 52 53 A E < 0 0 157 -4,-3.5 -1,-0.2 -5,-0.2 -2,-0.1 -0.663 360.0 360.0-107.9 65.6 23.3 8.5 6.4 53 54 A G 0 0 66 -2,-0.6 -1,-0.2 -3,-0.4 0, 0.0 0.105 360.0 360.0 144.4 360.0 22.4 10.7 3.5 54 ! 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 55 57 A M 0 0 83 0, 0.0 2,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 147.8 18.4 11.8 -1.9 56 58 A D > - 0 0 37 1,-0.1 4,-2.5 4,-0.0 3,-0.3 -0.448 360.0-127.3 -61.7 132.8 17.0 11.7 -5.5 57 59 A I H > S+ 0 0 66 1,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.729 107.0 51.3 -56.4 -30.5 14.1 9.1 -5.5 58 60 A R H > S+ 0 0 18 2,-0.2 4,-2.5 3,-0.2 -1,-0.2 0.888 109.2 49.2 -77.7 -38.2 15.6 7.2 -8.5 59 61 A T H > S+ 0 0 0 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.957 113.0 49.5 -59.4 -48.5 19.0 6.9 -6.9 60 62 A E H X S+ 0 0 40 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.916 110.3 49.5 -54.5 -48.6 17.2 5.7 -3.7 61 63 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.881 111.0 49.8 -58.2 -44.2 15.2 3.1 -5.8 62 64 A M H X S+ 0 0 1 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.853 109.4 52.0 -67.5 -32.0 18.4 1.8 -7.5 63 65 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.917 108.9 48.9 -69.3 -42.9 20.1 1.5 -4.1 64 66 A F H X S+ 0 0 73 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.881 113.9 48.8 -59.0 -40.4 17.2 -0.6 -2.7 65 67 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.860 110.7 49.0 -67.4 -36.5 17.5 -2.7 -5.9 66 68 A A H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.931 112.6 47.2 -70.0 -41.6 21.3 -3.1 -5.5 67 69 A S H X S+ 0 0 8 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.909 110.7 54.7 -63.4 -40.5 20.9 -4.1 -1.8 68 70 A R H X S+ 0 0 3 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.927 108.4 47.6 -56.5 -49.9 18.1 -6.5 -3.0 69 71 A R H X S+ 0 0 27 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.928 112.7 48.1 -60.8 -45.9 20.5 -8.2 -5.6 70 72 A E H X S+ 0 0 6 -4,-2.3 4,-2.6 1,-0.2 5,-0.3 0.904 113.0 47.9 -62.0 -42.3 23.3 -8.6 -3.0 71 73 A H H X>S+ 0 0 0 -4,-2.5 5,-2.3 2,-0.2 4,-1.5 0.880 114.6 47.6 -67.0 -36.2 20.9 -10.1 -0.4 72 74 A L H <>S+ 0 0 0 -4,-2.4 5,-3.0 -5,-0.2 -2,-0.2 0.961 118.2 38.8 -67.4 -50.2 19.5 -12.4 -3.1 73 75 A V H <5S+ 0 0 40 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.881 126.2 33.8 -70.7 -41.9 22.9 -13.6 -4.5 74 76 A L H <5S+ 0 0 101 -4,-2.6 -1,-0.2 -5,-0.3 -3,-0.2 0.633 135.8 11.9 -94.0 -15.5 24.8 -13.9 -1.2 75 77 A K T X5S+ 0 0 63 -4,-1.5 4,-1.8 -5,-0.3 -3,-0.2 0.704 123.4 44.1-126.7 -55.5 22.1 -14.9 1.3 76 78 A V H > S+ 0 0 53 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.894 113.2 47.8 -56.8 -39.0 22.8 -20.1 -0.9 79 81 A A H ><>S+ 0 0 7 -4,-1.8 5,-2.1 2,-0.2 3,-0.7 0.917 110.4 50.4 -65.7 -44.1 19.9 -20.8 1.7 80 82 A L H ><5S+ 0 0 26 -4,-2.7 3,-1.3 1,-0.2 -1,-0.2 0.886 107.0 55.7 -60.7 -37.4 17.6 -22.1 -1.0 81 83 A K H 3<5S+ 0 0 173 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.769 103.0 55.3 -65.5 -28.3 20.4 -24.4 -2.3 82 84 A E T <<5S- 0 0 133 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.499 124.9-104.3 -80.4 -7.8 20.7 -25.9 1.3 83 85 A G T < 5 + 0 0 42 -3,-1.3 -53,-0.4 -4,-0.4 -3,-0.2 0.551 69.1 155.2 92.7 16.0 16.9 -26.8 1.1 84 86 A K < - 0 0 33 -5,-2.1 -82,-1.8 -83,-0.1 2,-0.7 -0.287 48.8-128.4 -75.3 156.5 15.8 -24.0 3.4 85 87 A V E -ac 2 31A 5 -55,-2.6 -53,-2.1 -84,-0.2 2,-0.6 -0.935 30.8-152.6 -96.2 117.3 12.5 -22.2 3.6 86 88 A V E -ac 3 32A 0 -84,-3.3 -82,-2.8 -2,-0.7 2,-0.7 -0.876 9.4-163.3-100.8 119.1 13.4 -18.6 3.4 87 89 A L E -ac 4 33A 0 -55,-2.8 -53,-2.4 -2,-0.6 2,-0.5 -0.902 15.8-168.3 -99.3 108.5 11.0 -16.1 5.1 88 90 A C E -ac 5 34A 0 -84,-3.1 -82,-2.2 -2,-0.7 2,-0.9 -0.910 17.7-143.7-109.9 123.8 11.9 -12.7 3.6 89 91 A D E S-ac 6 35A 28 -55,-2.7 -53,-0.6 -2,-0.5 -82,-0.1 -0.762 76.2 -12.2 -87.5 103.3 10.5 -9.5 5.1 90 92 A R S S+ 0 0 57 -84,-2.2 -54,-0.3 -2,-0.9 2,-0.2 0.573 71.2 161.1 76.2 138.5 9.9 -7.2 2.1 91 93 A Y >> - 0 0 0 -56,-0.1 3,-1.4 -85,-0.1 4,-1.1 -0.579 61.4 -23.2-154.1-146.8 11.0 -7.8 -1.5 92 94 A I H 3> S+ 0 0 0 1,-0.3 4,-2.0 2,-0.2 3,-0.3 0.822 127.7 59.2 -45.0 -45.2 10.1 -6.5 -5.0 93 95 A D H 3> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.790 99.4 56.0 -62.1 -30.4 6.6 -5.5 -4.0 94 96 A S H <> S+ 0 0 9 -3,-1.4 4,-2.9 2,-0.2 5,-0.5 0.894 107.7 49.2 -67.6 -41.0 7.7 -3.1 -1.3 95 97 A S H X>S+ 0 0 2 -4,-1.1 5,-2.2 -3,-0.3 4,-1.1 0.940 113.2 48.0 -62.9 -41.6 9.8 -1.2 -4.0 96 98 A L H <>S+ 0 0 3 -4,-2.0 5,-2.2 3,-0.2 -2,-0.2 0.936 118.7 38.6 -61.8 -46.8 6.7 -1.2 -6.3 97 99 A A H <>S+ 0 0 0 -4,-2.5 5,-2.5 3,-0.2 -2,-0.2 0.872 128.5 31.3 -72.3 -41.5 4.3 0.1 -3.6 98 100 A Y H <>S+ 0 0 48 -4,-2.9 5,-2.1 3,-0.2 6,-0.2 0.966 134.0 22.4 -83.6 -62.5 6.8 2.6 -1.9 99 101 A Q T <5S+ 0 0 12 -4,-1.1 6,-1.7 -5,-0.5 7,-0.3 0.903 131.6 41.1 -72.0 -47.2 9.1 3.9 -4.7 100 102 A G T - 0 0 28 -6,-2.4 4,-2.2 -7,-0.3 -5,-0.2 0.138 15.1-117.9 117.2 126.7 5.8 5.0 -11.4 107 109 A V H > S+ 0 0 9 -7,-0.2 4,-2.6 1,-0.2 5,-0.1 0.879 113.4 52.1 -57.0 -43.9 5.1 1.3 -10.8 108 110 A E H > S+ 0 0 128 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.888 109.9 48.1 -63.3 -42.2 6.1 0.2 -14.3 109 111 A E H > S+ 0 0 68 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.934 115.4 45.1 -63.2 -46.1 9.5 2.1 -14.2 110 112 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.862 109.6 55.9 -67.6 -34.9 10.2 0.5 -10.7 111 113 A R H X S+ 0 0 57 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.932 107.5 48.7 -60.6 -48.0 9.1 -3.0 -11.9 112 114 A A H X S+ 0 0 48 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.914 111.2 50.8 -58.5 -44.3 11.6 -2.8 -14.8 113 115 A L H X S+ 0 0 1 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.939 113.4 45.2 -57.8 -47.8 14.3 -1.8 -12.3 114 116 A N H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.823 106.4 57.0 -74.8 -27.0 13.5 -4.7 -10.0 115 117 A E H X S+ 0 0 90 -4,-2.4 4,-1.7 2,-0.2 5,-0.3 0.876 106.8 51.4 -67.8 -32.6 13.2 -7.3 -12.8 116 118 A F H < S+ 0 0 6 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.945 113.5 46.7 -62.8 -46.1 16.8 -6.3 -13.7 117 119 A A H < S+ 0 0 0 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.877 120.1 34.6 -62.9 -45.8 17.7 -6.8 -10.0 118 120 A I H >< S- 0 0 2 -4,-2.9 3,-2.0 -46,-0.0 -1,-0.2 0.641 85.5-154.6 -90.8 -15.0 16.0 -10.2 -9.4 119 121 A N T 3< S- 0 0 84 -4,-1.7 -3,-0.1 1,-0.3 -4,-0.1 0.840 76.5 -36.8 43.1 53.5 16.6 -11.6 -12.9 120 122 A G T 3 S+ 0 0 64 -5,-0.3 2,-1.9 1,-0.1 -1,-0.3 0.354 102.3 129.2 88.2 -3.4 13.6 -14.0 -12.7 121 123 A L < + 0 0 44 -3,-2.0 -1,-0.1 -6,-0.2 3,-0.1 -0.512 31.7 166.7 -88.8 75.1 13.9 -14.9 -9.0 122 124 A Y - 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0 0 31 -2,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.441 25.0-114.6 -73.8 155.3 41.4 -1.0 -33.5 327 135 B A H > S+ 0 0 26 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.904 116.7 51.7 -54.1 -42.5 41.9 -3.9 -31.1 328 136 B E H > S+ 0 0 111 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.904 112.1 42.0 -65.5 -46.8 45.6 -4.1 -32.4 329 137 B V H > S+ 0 0 45 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.924 116.0 52.0 -65.7 -42.8 46.5 -0.4 -31.9 330 138 B G H X S+ 0 0 0 -4,-2.7 4,-1.3 2,-0.2 3,-0.3 0.928 108.1 50.7 -55.5 -50.7 44.6 -0.5 -28.5 331 139 B R H < S+ 0 0 110 -4,-2.8 3,-0.5 1,-0.2 -1,-0.2 0.899 111.0 49.2 -54.1 -47.6 46.6 -3.6 -27.4 332 140 B E H < S+ 0 0 134 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.779 107.2 54.2 -66.8 -31.0 50.0 -1.8 -28.3 333 141 B R H < 0 0 86 -4,-1.8 -1,-0.2 -3,-0.3 -2,-0.2 0.765 360.0 360.0 -74.0 -26.1 49.1 1.4 -26.4 334 142 B I < 0 0 136 -4,-1.3 -3,-0.1 -3,-0.5 -2,-0.1 0.684 360.0 360.0 -83.7 360.0 48.4 -0.7 -23.2 335 ! 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 0.0 336 153 B D > 0 0 128 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 171.4 47.5 -11.6 -20.6 337 154 B Q H > + 0 0 164 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.821 360.0 49.9 -58.1 -39.2 45.0 -13.6 -22.6 338 155 B E H > S+ 0 0 73 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.892 111.6 47.4 -69.2 -43.0 42.0 -12.7 -20.3 339 156 B D H > S+ 0 0 106 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.874 115.1 47.0 -64.3 -40.0 42.7 -8.9 -20.4 340 157 B L H X S+ 0 0 51 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.838 111.1 51.2 -67.7 -41.7 43.1 -9.0 -24.2 341 158 B K H X S+ 0 0 75 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.902 112.4 46.7 -64.8 -42.5 39.9 -11.1 -24.6 342 159 B F H X S+ 0 0 54 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.929 110.9 51.8 -63.6 -50.4 38.0 -8.5 -22.4 343 160 B H H X S+ 0 0 19 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.915 111.8 46.6 -52.4 -50.0 39.5 -5.5 -24.4 344 161 B E H X S+ 0 0 99 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.870 112.1 51.1 -62.1 -39.3 38.4 -7.1 -27.8 345 162 B K H X S+ 0 0 74 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.858 107.6 52.7 -68.7 -37.0 34.9 -7.8 -26.3 346 163 B V H X S+ 0 0 2 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.924 112.2 46.0 -60.9 -46.3 34.5 -4.1 -25.1 347 164 B I H X S+ 0 0 16 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.925 111.7 51.3 -61.7 -44.0 35.4 -3.0 -28.7 348 165 B E H X S+ 0 0 99 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.896 109.8 51.0 -60.0 -40.9 33.0 -5.6 -30.1 349 166 B G H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.921 108.0 50.2 -63.6 -49.0 30.2 -4.2 -27.8 350 167 B Y H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.912 109.7 52.3 -58.3 -39.1 30.8 -0.6 -28.8 351 168 B Q H X S+ 0 0 78 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.882 109.6 48.7 -64.5 -37.5 30.6 -1.6 -32.5 352 169 B E H X S+ 0 0 93 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.909 113.9 46.9 -67.3 -42.0 27.2 -3.4 -31.8 353 170 B I H X S+ 0 0 1 -4,-2.6 4,-0.9 2,-0.2 3,-0.4 0.929 113.4 46.8 -64.3 -50.7 25.9 -0.3 -30.0 354 171 B I H >< S+ 0 0 21 -4,-2.9 3,-0.6 1,-0.2 -2,-0.2 0.870 107.3 58.1 -62.9 -33.5 27.0 2.2 -32.7 355 172 B H H 3< S+ 0 0 145 -4,-2.0 3,-0.4 1,-0.2 -1,-0.2 0.860 111.4 42.6 -63.3 -34.3 25.5 -0.1 -35.5 356 173 B N H 3< S+ 0 0 108 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.558 125.3 32.2 -90.7 -9.8 22.1 0.2 -33.8 357 174 B E XX + 0 0 50 -4,-0.9 3,-1.2 -3,-0.6 4,-1.0 -0.197 68.3 151.9-141.0 47.5 22.3 4.0 -33.0 358 175 B S T 34 + 0 0 90 -3,-0.4 3,-0.3 1,-0.2 -1,-0.1 0.763 67.8 60.0 -47.2 -44.8 24.3 5.5 -35.8 359 176 B Q T 34 S+ 0 0 88 1,-0.2 -1,-0.2 3,-0.1 -5,-0.0 0.774 103.9 48.6 -60.5 -34.0 22.7 9.0 -35.7 360 177 B R T <4 S+ 0 0 22 -3,-1.2 -40,-2.1 -6,-0.1 2,-0.3 0.772 105.5 72.7 -77.9 -28.5 23.7 9.8 -32.0 361 178 B F E < -h 320 0B 10 -4,-1.0 2,-0.5 -3,-0.3 -40,-0.2 -0.664 55.4-165.5 -94.5 152.9 27.4 8.8 -32.6 362 179 B K E -h 321 0B 91 -42,-2.4 -40,-2.8 -2,-0.3 2,-0.4 -0.991 20.2-149.3-128.7 109.7 30.3 10.3 -34.3 363 180 B S E -h 322 0B 67 -2,-0.5 2,-0.4 -42,-0.2 -40,-0.2 -0.730 11.7-164.3 -83.2 130.1 33.0 7.8 -34.8 364 181 B V E -h 323 0B 4 -42,-2.9 -40,-2.4 -2,-0.4 2,-0.7 -0.969 29.0-111.3-114.7 135.7 36.5 9.3 -34.8 365 182 B N E +h 324 0B 81 -2,-0.4 3,-0.5 1,-0.2 -40,-0.2 -0.519 36.1 177.9 -66.8 107.8 39.6 7.4 -36.1 366 183 B A + 0 0 0 -42,-2.1 -41,-0.2 -2,-0.7 -1,-0.2 0.424 67.0 79.6 -94.8 2.9 41.5 6.8 -32.9 367 184 B D S S+ 0 0 66 -43,-0.6 -1,-0.2 2,-0.0 3,-0.1 0.651 79.5 90.3 -79.6 -15.3 44.3 4.7 -34.7 368 185 B Q S S- 0 0 44 -3,-0.5 5,-0.1 1,-0.2 0, 0.0 -0.262 99.5 -73.5 -72.5 166.3 45.8 8.1 -35.9 369 186 B P >> - 0 0 87 0, 0.0 4,-1.7 0, 0.0 3,-1.0 -0.246 50.8-110.2 -57.2 146.8 48.5 10.0 -33.9 370 187 B L H 3> S+ 0 0 63 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.827 116.7 60.2 -53.5 -34.3 46.9 11.7 -30.9 371 188 B E H 3> S+ 0 0 152 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.889 109.1 44.7 -60.0 -41.0 47.3 15.2 -32.4 372 189 B N H <> S+ 0 0 64 -3,-1.0 4,-2.6 2,-0.2 -1,-0.2 0.805 110.4 53.0 -72.6 -35.4 45.1 14.1 -35.3 373 190 B V H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.916 110.9 48.7 -63.7 -44.3 42.5 12.4 -33.0 374 191 B V H X S+ 0 0 6 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.943 112.6 48.3 -58.5 -50.1 42.3 15.7 -31.0 375 192 B E H X S+ 0 0 76 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.914 112.7 45.9 -57.9 -51.4 41.8 17.7 -34.2 376 193 B D H X S+ 0 0 65 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.907 115.0 47.6 -60.6 -44.3 39.1 15.4 -35.7 377 194 B T H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.924 113.2 48.1 -62.6 -45.7 37.2 15.3 -32.4 378 195 B Y H X S+ 0 0 35 -4,-2.8 4,-2.9 -5,-0.2 5,-0.2 0.938 113.7 47.4 -59.2 -48.7 37.4 19.1 -32.0 379 196 B Q H X S+ 0 0 86 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.904 110.7 51.5 -61.2 -41.8 36.3 19.7 -35.6 380 197 B T H X S+ 0 0 34 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.921 113.4 46.0 -59.2 -47.3 33.3 17.2 -35.2 381 198 B I H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.937 112.4 47.3 -62.2 -51.4 32.2 19.0 -32.0 382 199 B I H X S+ 0 0 35 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.888 110.0 54.5 -62.0 -34.1 32.5 22.6 -33.4 383 200 B K H X S+ 0 0 140 -4,-2.3 4,-0.6 -5,-0.2 -1,-0.2 0.936 113.3 43.4 -61.2 -45.0 30.6 21.5 -36.5 384 201 B Y H >X S+ 0 0 44 -4,-2.0 3,-0.8 1,-0.2 4,-0.6 0.914 114.3 48.8 -65.8 -47.3 27.8 20.2 -34.2 385 202 B L H >< S+ 0 0 11 -4,-3.0 3,-0.5 1,-0.2 -2,-0.2 0.830 109.1 53.1 -63.9 -33.7 27.9 23.2 -31.9 386 203 B E H 3< S+ 0 0 136 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.606 104.9 55.8 -78.1 -12.4 27.7 25.7 -34.8 387 204 B K H << 0 0 153 -3,-0.8 -1,-0.2 -4,-0.6 -2,-0.2 0.600 360.0 360.0 -87.3 -23.3 24.6 23.9 -36.3 388 205 B I << 0 0 110 -4,-0.6 -193,-0.1 -3,-0.5 -3,-0.0 -0.227 360.0 360.0 -94.1 360.0 22.6 24.4 -33.0