==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 23-OCT-09 2WWG . COMPND 2 MOLECULE: THYMIDILATE KINASE, PUTATIVE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR J.L.WHITTINGHAM,J.CARRERO-LERIDA,J.A.BRANNIGAN,L.M.RUIZ- PER . 629 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30301.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 472 75.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 67 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.9 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 . 47 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 216 34.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 3.3 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 1 2 0 0 1 1 7 4 0 5 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 5 7 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 . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 3 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 T 0 0 192 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 51.0 -18.9 -6.2 -28.9 2 3 A D + 0 0 98 1,-0.1 87,-0.0 2,-0.0 0, 0.0 -0.787 360.0 167.9 -87.1 124.5 -16.2 -8.8 -29.3 3 4 A D + 0 0 94 -2,-0.5 201,-0.3 2,-0.1 2,-0.3 -0.161 26.3 134.3-130.6 45.3 -14.6 -9.8 -26.0 4 5 A K - 0 0 81 85,-0.1 2,-0.5 199,-0.1 199,-0.2 -0.661 65.1-108.0 -84.9 144.5 -12.6 -12.8 -27.0 5 6 A K B +A 202 0A 5 197,-2.6 197,-1.9 -2,-0.3 84,-0.2 -0.637 43.8 170.7 -65.0 117.5 -9.0 -13.2 -25.8 6 7 A K + 0 0 66 82,-2.0 83,-0.2 -2,-0.5 -1,-0.2 0.858 54.1 59.9-102.9 -41.3 -7.0 -12.7 -28.9 7 8 A G S S- 0 0 0 81,-2.0 2,-0.4 85,-0.3 86,-0.2 -0.224 83.2-115.5 -77.5 170.5 -3.4 -12.5 -27.6 8 9 A K - 0 0 2 83,-0.2 86,-2.3 -2,-0.0 2,-0.5 -0.869 18.8-142.1-110.4 151.3 -1.6 -15.2 -25.8 9 10 A F E -b 94 0B 0 -2,-0.4 120,-2.0 84,-0.2 121,-1.3 -0.944 19.2-176.9-120.9 115.2 -0.5 -14.8 -22.2 10 11 A I E -bc 95 130B 0 84,-3.1 86,-2.4 -2,-0.5 2,-0.4 -0.933 5.0-165.5-123.4 137.1 2.9 -16.3 -21.1 11 12 A V E -bc 96 131B 0 119,-2.1 121,-2.5 -2,-0.4 2,-0.5 -0.923 9.1-151.5-124.1 137.3 4.4 -16.4 -17.6 12 13 A F E -bc 97 132B 0 84,-2.6 86,-3.0 -2,-0.4 2,-0.3 -0.962 20.0-176.9-106.9 132.0 7.9 -17.2 -16.5 13 14 A E E + c 0 133B 0 119,-2.4 121,-2.6 -2,-0.5 2,-0.2 -0.833 17.9 113.8-121.0 159.9 8.3 -18.7 -13.1 14 15 A G - 0 0 0 -2,-0.3 121,-0.1 119,-0.2 3,-0.1 -0.824 57.8 -63.0 159.0 168.4 11.4 -19.6 -11.1 15 16 A L S > S- 0 0 2 119,-0.5 3,-1.1 -2,-0.2 5,-0.3 -0.072 76.3 -64.0 -63.8 173.3 13.7 -19.1 -8.1 16 17 A D T 3 S+ 0 0 23 1,-0.2 -1,-0.2 136,-0.1 125,-0.2 -0.423 119.5 6.1 -69.6 134.8 15.6 -15.9 -7.7 17 18 A R T 3 S+ 0 0 76 -2,-0.2 -1,-0.2 -3,-0.1 127,-0.1 0.828 84.4 135.2 63.6 34.5 18.2 -15.1 -10.4 18 19 A S S < S- 0 0 1 -3,-1.1 -2,-0.1 -4,-0.1 -3,-0.1 0.460 82.3 -94.0 -89.8 1.7 17.2 -18.0 -12.5 19 20 A G S > S+ 0 0 17 -4,-0.1 4,-3.3 -5,-0.1 5,-0.3 0.616 79.3 137.9 96.0 14.7 17.1 -16.0 -15.8 20 21 A K H > S+ 0 0 19 -5,-0.3 4,-3.1 1,-0.2 5,-0.3 0.951 78.5 43.6 -52.1 -52.3 13.4 -15.0 -16.0 21 22 A S H > S+ 0 0 61 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.869 114.4 49.9 -63.2 -41.7 14.2 -11.6 -17.1 22 23 A T H > S+ 0 0 63 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.945 116.0 41.5 -60.3 -51.6 16.8 -12.8 -19.6 23 24 A Q H X S+ 0 0 3 -4,-3.3 4,-3.0 2,-0.2 -2,-0.2 0.878 114.3 51.0 -67.6 -37.5 14.5 -15.4 -21.1 24 25 A S H X S+ 0 0 0 -4,-3.1 4,-1.8 -5,-0.3 -1,-0.2 0.906 110.1 49.1 -73.4 -37.0 11.4 -13.1 -21.1 25 26 A K H X S+ 0 0 135 -4,-2.3 4,-2.8 -5,-0.3 5,-0.2 0.950 112.6 49.5 -61.3 -44.7 13.3 -10.3 -22.8 26 27 A L H X S+ 0 0 36 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.936 110.9 48.8 -56.1 -48.1 14.6 -12.9 -25.4 27 28 A L H X S+ 0 0 0 -4,-3.0 4,-1.7 1,-0.2 -1,-0.2 0.857 112.3 49.8 -58.6 -36.8 11.1 -14.2 -26.0 28 29 A V H X S+ 0 0 12 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.951 110.5 47.7 -69.8 -50.8 9.9 -10.7 -26.4 29 30 A E H X S+ 0 0 103 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.922 112.0 52.3 -56.2 -41.0 12.6 -9.8 -29.0 30 31 A Y H X S+ 0 0 51 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.867 109.2 48.3 -66.7 -36.3 11.8 -13.0 -30.9 31 32 A L H <>S+ 0 0 5 -4,-1.7 5,-2.8 2,-0.2 -1,-0.2 0.832 109.3 52.0 -72.8 -34.4 8.1 -12.2 -31.1 32 33 A K H ><5S+ 0 0 125 -4,-2.3 3,-1.0 3,-0.2 -2,-0.2 0.908 110.7 50.3 -64.9 -41.9 8.7 -8.6 -32.3 33 34 A N H 3<5S+ 0 0 118 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.908 109.7 48.7 -57.9 -48.5 11.0 -10.1 -35.0 34 35 A N T 3<5S- 0 0 95 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.209 123.7-109.5 -85.7 19.6 8.3 -12.6 -36.0 35 36 A N T < 5S+ 0 0 148 -3,-1.0 2,-0.5 1,-0.2 -3,-0.2 0.557 70.0 142.6 70.4 13.3 6.0 -9.8 -36.1 36 37 A V < - 0 0 39 -5,-2.8 2,-0.3 -6,-0.1 -1,-0.2 -0.715 51.7-127.3 -79.4 128.6 3.8 -10.5 -33.0 37 38 A E + 0 0 129 -2,-0.5 56,-2.5 54,-0.2 2,-0.3 -0.639 42.6 172.1 -75.6 135.4 2.8 -7.5 -31.1 38 39 A V E -d 93 0B 14 -2,-0.3 2,-0.4 54,-0.3 56,-0.2 -0.994 29.2-150.3-154.9 151.0 3.8 -8.0 -27.5 39 40 A K E -d 94 0B 92 54,-2.0 56,-2.6 -2,-0.3 2,-0.6 -0.980 14.9-142.9-134.2 126.8 4.0 -6.3 -24.1 40 41 A H E +d 95 0B 56 -2,-0.4 2,-0.3 54,-0.2 56,-0.2 -0.864 29.4 166.2 -96.3 121.3 6.5 -7.3 -21.3 41 42 A L E -d 96 0B 17 54,-2.8 56,-1.4 -2,-0.6 2,-0.3 -0.769 11.0-169.3-123.0 172.7 5.1 -7.0 -17.8 42 43 A Y E -d 97 0B 102 54,-0.3 56,-0.2 -2,-0.3 57,-0.1 -0.971 19.0 -94.6-162.2 152.5 6.4 -8.3 -14.4 43 44 A F S S+ 0 0 10 54,-2.7 2,-0.1 -2,-0.3 30,-0.0 -0.953 96.6 33.9-123.8 143.8 5.4 -8.8 -10.8 44 45 A P S S- 0 0 18 0, 0.0 2,-1.0 0, 0.0 -1,-0.2 0.593 75.5-154.1 -74.5 150.5 5.7 -7.3 -8.4 45 46 A N > - 0 0 33 -2,-0.1 3,-0.9 1,-0.1 6,-0.2 -0.836 9.9-169.2 -85.6 105.1 5.4 -4.0 -10.2 46 47 A R T 3 + 0 0 61 -2,-1.0 -1,-0.1 1,-0.2 9,-0.1 0.431 69.5 76.4 -78.8 1.0 7.3 -1.9 -7.7 47 48 A E T 3 S+ 0 0 137 4,-0.1 -1,-0.2 5,-0.1 2,-0.1 0.579 78.6 78.5 -94.0 -13.4 6.3 1.5 -9.3 48 49 A T S <> S- 0 0 33 -3,-0.9 4,-2.6 1,-0.1 5,-0.2 -0.381 97.3 -99.1 -83.9 174.1 2.7 1.7 -7.9 49 50 A G H > S+ 0 0 53 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.930 129.6 43.1 -58.0 -43.3 1.8 2.8 -4.3 50 51 A I H > S+ 0 0 47 1,-0.2 4,-2.6 2,-0.2 3,-0.3 0.943 111.7 55.5 -69.8 -43.4 1.4 -0.9 -3.4 51 52 A G H > S+ 0 0 0 1,-0.2 4,-3.2 -6,-0.2 -2,-0.2 0.855 101.2 58.0 -51.3 -40.4 4.6 -1.7 -5.3 52 53 A Q H X S+ 0 0 100 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.914 108.5 44.8 -62.2 -40.8 6.6 0.8 -3.3 53 54 A I H X S+ 0 0 63 -4,-1.3 4,-2.4 -3,-0.3 -1,-0.2 0.933 111.8 52.3 -70.8 -44.9 5.8 -0.9 -0.0 54 55 A I H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.961 110.0 50.7 -50.9 -46.1 6.4 -4.3 -1.6 55 56 A S H X S+ 0 0 12 -4,-3.2 4,-2.0 1,-0.2 -2,-0.2 0.931 108.0 50.0 -63.0 -43.3 9.8 -3.0 -2.6 56 57 A K H <>S+ 0 0 89 -4,-2.6 5,-2.6 1,-0.2 6,-1.1 0.892 110.3 53.6 -61.6 -31.5 10.6 -1.6 0.8 57 58 A Y H ><5S+ 0 0 8 -4,-2.4 3,-1.5 1,-0.2 -2,-0.2 0.942 107.1 48.4 -68.8 -43.6 9.7 -5.1 2.1 58 59 A L H 3<5S+ 0 0 12 -4,-2.4 93,-2.1 1,-0.3 -1,-0.2 0.801 110.5 52.2 -68.5 -28.3 12.1 -7.0 -0.2 59 60 A K T 3<5S- 0 0 95 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.407 113.1-119.0 -84.4 4.2 15.0 -4.6 0.6 60 61 A M T < 5S+ 0 0 110 -3,-1.5 -3,-0.2 -4,-0.2 -2,-0.1 0.797 78.5 127.9 56.2 33.2 14.4 -5.2 4.3 61 62 A E S - 0 0 58 -2,-0.3 4,-1.9 1,-0.1 3,-0.3 -0.261 45.3-112.6 -66.9 158.5 3.3 -9.7 9.1 66 67 A N H > S+ 0 0 64 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.889 116.4 52.5 -59.7 -42.4 3.3 -12.6 6.6 67 68 A E H > S+ 0 0 89 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.871 108.1 50.7 -62.8 -38.5 -0.4 -12.2 5.9 68 69 A T H > S+ 0 0 64 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.919 110.1 46.4 -69.8 -47.5 -0.1 -8.5 5.0 69 70 A I H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 5,-0.2 0.961 111.9 53.2 -64.3 -40.4 2.8 -8.8 2.6 70 71 A H H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.3 -1,-0.2 0.887 110.3 47.3 -57.0 -38.6 1.0 -11.8 0.8 71 72 A L H X S+ 0 0 83 -4,-1.7 4,-2.8 1,-0.2 -1,-0.3 0.835 108.8 54.1 -78.9 -30.4 -2.1 -9.7 0.4 72 73 A L H X S+ 0 0 38 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.896 108.0 50.1 -65.5 -41.7 -0.1 -6.8 -0.9 73 74 A F H X S+ 0 0 25 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.919 113.0 46.8 -60.7 -42.2 1.5 -9.0 -3.6 74 75 A S H X S+ 0 0 3 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.895 111.3 50.4 -67.5 -42.6 -2.0 -10.2 -4.5 75 76 A A H X S+ 0 0 38 -4,-2.8 4,-1.6 2,-0.2 -1,-0.2 0.886 107.8 53.6 -57.9 -45.3 -3.3 -6.7 -4.6 76 77 A N H < S+ 0 0 1 -4,-2.4 3,-0.4 2,-0.2 4,-0.3 0.948 108.6 50.8 -55.9 -46.0 -0.4 -5.7 -6.8 77 78 A R H >< S+ 0 0 7 -4,-2.2 3,-2.0 1,-0.2 4,-0.3 0.972 109.0 51.8 -54.3 -49.3 -1.4 -8.6 -9.2 78 79 A W H >< S+ 0 0 109 -4,-2.5 3,-1.2 1,-0.3 4,-0.4 0.766 95.7 67.0 -64.9 -26.3 -5.0 -7.3 -9.3 79 80 A E T 3< S+ 0 0 83 -4,-1.6 -1,-0.3 -3,-0.4 4,-0.2 0.554 101.3 51.9 -71.9 1.1 -4.1 -3.8 -10.2 80 81 A H T <> S+ 0 0 8 -3,-2.0 4,-2.8 -4,-0.3 -1,-0.2 0.413 80.0 92.9-112.8 -3.7 -2.9 -5.2 -13.6 81 82 A M H <> S+ 0 0 16 -3,-1.2 4,-2.5 -4,-0.3 5,-0.2 0.872 86.2 48.5 -64.6 -38.2 -6.0 -7.1 -14.6 82 83 A N H > S+ 0 0 142 -4,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.887 113.8 47.2 -64.2 -41.7 -7.6 -4.2 -16.6 83 84 A E H > S+ 0 0 76 -4,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.944 114.6 47.7 -64.5 -45.0 -4.3 -3.6 -18.4 84 85 A I H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.879 112.8 46.0 -65.1 -43.0 -3.9 -7.3 -19.1 85 86 A K H X S+ 0 0 84 -4,-2.5 4,-3.1 1,-0.2 5,-0.3 0.985 110.7 55.8 -60.0 -56.4 -7.5 -7.8 -20.3 86 87 A S H X S+ 0 0 62 -4,-2.4 4,-1.1 -5,-0.2 -2,-0.2 0.832 112.2 41.3 -36.0 -49.7 -7.1 -4.7 -22.5 87 88 A L H >X>S+ 0 0 21 -4,-1.9 5,-1.7 2,-0.2 3,-0.9 0.963 114.2 49.4 -76.1 -50.0 -4.0 -6.0 -24.3 88 89 A L H ><5S+ 0 0 0 -4,-2.3 -81,-2.0 1,-0.3 -82,-2.0 0.877 110.1 53.6 -55.1 -38.8 -5.2 -9.6 -24.7 89 90 A L H 3<5S+ 0 0 48 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.804 107.1 51.2 -65.1 -31.9 -8.4 -8.2 -26.1 90 91 A K H <<5S- 0 0 158 -4,-1.1 -1,-0.3 -3,-0.9 -2,-0.2 0.504 120.4-109.9 -84.6 -2.6 -6.5 -6.2 -28.6 91 92 A G T <<5S+ 0 0 27 -3,-1.2 2,-0.4 -4,-0.6 -83,-0.2 0.456 74.0 137.9 79.2 1.7 -4.5 -9.2 -29.7 92 93 A I < - 0 0 14 -5,-1.7 -1,-0.3 -6,-0.2 -85,-0.3 -0.651 52.1-128.4 -70.6 129.2 -1.3 -8.0 -28.1 93 94 A W E - d 0 38B 33 -56,-2.5 -54,-2.0 -2,-0.4 2,-0.5 -0.441 14.9-140.1 -74.9 159.7 0.5 -10.9 -26.3 94 95 A V E -bd 9 39B 0 -86,-2.3 -84,-3.1 -56,-0.2 2,-0.5 -0.980 14.7-174.0-125.0 123.4 1.6 -10.6 -22.7 95 96 A V E -bd 10 40B 0 -56,-2.6 -54,-2.8 -2,-0.5 2,-0.4 -0.982 16.9-176.8-116.3 127.6 4.9 -12.0 -21.4 96 97 A C E -bd 11 41B 0 -86,-2.4 -84,-2.6 -2,-0.5 2,-0.7 -0.985 27.6-139.4-134.4 124.0 5.2 -11.7 -17.7 97 98 A D E S-bd 12 42B 11 -56,-1.4 -54,-2.7 -2,-0.4 -84,-0.2 -0.795 80.8 -4.0 -80.1 118.2 8.0 -12.5 -15.1 98 99 A R + 0 0 31 -86,-3.0 2,-0.2 -2,-0.7 -55,-0.2 0.496 65.2 176.8 77.9 141.3 6.2 -13.9 -12.2 99 100 A Y >> - 0 0 0 -88,-0.1 3,-1.5 -57,-0.1 4,-0.6 -0.723 55.7 -48.3-147.6-155.1 2.6 -14.5 -11.4 100 101 A A H 3> S+ 0 0 0 1,-0.3 4,-1.1 2,-0.2 5,-0.1 0.656 122.6 70.0 -61.2 -18.8 0.3 -16.0 -8.7 101 102 A Y H 3> S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.834 93.1 59.0 -69.8 -33.4 2.3 -19.2 -8.6 102 103 A S H <>>S+ 0 0 11 -3,-1.5 4,-3.0 1,-0.2 5,-0.6 0.877 97.7 62.2 -53.6 -37.9 5.0 -17.0 -7.0 103 104 A G H X>S+ 0 0 4 -4,-0.6 4,-1.9 3,-0.2 5,-0.7 0.908 109.2 39.0 -54.3 -43.2 2.3 -16.3 -4.3 104 105 A V H X>S+ 0 0 0 -4,-1.1 4,-1.6 -3,-0.2 5,-0.8 0.953 118.5 46.2 -76.7 -47.1 2.2 -20.0 -3.4 105 106 A A H X>S+ 0 0 0 -4,-2.4 4,-1.1 3,-0.2 5,-0.6 0.926 124.2 31.4 -68.2 -46.5 5.8 -20.7 -3.6 106 107 A Y H X>S+ 0 0 17 -4,-3.0 4,-1.5 -5,-0.2 5,-1.3 0.941 125.9 38.9 -77.1 -45.8 7.0 -17.7 -1.8 107 108 A S H < - 0 0 108 -2,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.329 34.0-132.2 -55.1 137.8 -1.3 -22.1 4.4 115 116 A K H > S+ 0 0 70 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.884 103.4 46.5 -66.3 -40.3 -1.4 -23.0 0.7 116 117 A T H > S+ 0 0 83 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.905 110.2 51.9 -73.9 -39.7 -5.2 -22.6 0.3 117 118 A W H 4 S+ 0 0 94 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.924 110.8 50.3 -61.1 -44.0 -5.3 -19.3 2.2 118 119 A C H X S+ 0 0 0 -4,-2.3 4,-0.5 1,-0.2 -2,-0.2 0.876 111.3 48.0 -58.8 -39.7 -2.6 -18.0 -0.1 119 120 A M H >X S+ 0 0 29 -4,-1.9 4,-0.9 1,-0.2 3,-0.8 0.830 94.0 77.7 -74.3 -28.5 -4.4 -19.1 -3.3 120 121 A N H >< S+ 0 0 82 -4,-1.8 3,-0.8 1,-0.3 -1,-0.2 0.848 92.6 46.0 -53.2 -49.0 -7.8 -17.6 -2.3 121 122 A P H 34 S+ 0 0 37 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.800 111.0 52.9 -71.1 -26.2 -7.2 -14.0 -3.1 122 123 A D H X< S+ 0 0 1 -3,-0.8 3,-2.2 -4,-0.5 85,-0.3 0.556 80.7 115.9 -79.7 -11.2 -5.6 -14.7 -6.5 123 124 A Q T << S+ 0 0 122 -4,-0.9 85,-0.2 -3,-0.8 3,-0.1 -0.455 74.5 32.2 -58.3 131.2 -8.6 -16.8 -7.5 124 125 A G T 3 S+ 0 0 26 83,-3.2 -1,-0.3 1,-0.4 2,-0.1 0.266 83.8 132.2 97.2 -9.0 -10.2 -15.0 -10.4 125 126 A L S < S- 0 0 0 -3,-2.2 82,-3.4 1,-0.1 -1,-0.4 -0.500 74.5 -85.1 -66.2 147.8 -7.0 -13.6 -11.9 126 127 A I B -F 206 0C 5 80,-0.2 80,-0.3 -2,-0.1 -1,-0.1 -0.298 46.7-127.5 -52.1 132.9 -6.6 -14.1 -15.6 127 128 A K - 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