==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER THYMIDYLATE KINASE 22-MAY-00 1E2E . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.OSTERMANN,I.SCHLICHTING,R.BRUNDIERS,M.KONRAD,J.REINSTEIN, . 209 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9594.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 151 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 18 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 37.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.4 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 1 0 0 1 1 1 0 0 1 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 PARALLEL BRIDGES PER LADDER . 1 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 1 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 R 0 0 101 0, 0.0 199,-0.1 0, 0.0 200,-0.1 0.000 360.0 360.0 360.0 131.0 -8.7 66.0 5.1 2 5 A R - 0 0 37 197,-0.2 83,-0.2 198,-0.1 82,-0.1 -0.237 360.0-116.7 -56.5 159.0 -5.8 67.7 6.8 3 6 A G - 0 0 3 81,-2.2 2,-0.3 85,-0.3 86,-0.2 -0.275 35.6-103.1 -79.5 170.8 -4.4 66.8 10.2 4 7 A A - 0 0 0 83,-0.2 86,-3.0 188,-0.1 2,-0.7 -0.680 18.8-133.9 -97.2 155.7 -4.5 69.4 13.1 5 8 A L E -a 90 0A 0 -2,-0.3 120,-1.8 118,-0.2 121,-1.3 -0.926 31.1-176.9-107.9 105.1 -1.4 71.4 14.2 6 9 A I E -ab 91 126A 0 84,-3.3 86,-3.3 -2,-0.7 2,-0.4 -0.941 6.6-164.2-112.7 126.0 -1.5 71.1 18.0 7 10 A V E -ab 92 127A 0 119,-2.9 121,-3.5 -2,-0.5 2,-0.5 -0.892 7.8-157.1-109.9 135.6 1.1 72.9 20.2 8 11 A L E +ab 93 128A 0 84,-3.3 86,-2.6 -2,-0.4 2,-0.3 -0.926 22.8 165.3-108.7 130.3 1.9 72.4 23.9 9 12 A E E + b 0 129A 0 119,-2.7 121,-2.6 -2,-0.5 2,-0.2 -0.830 10.1 125.1-129.2 168.2 3.4 75.3 25.8 10 13 A G - 0 0 0 -2,-0.3 121,-0.1 119,-0.2 3,-0.1 -0.772 60.4 -67.5 156.1 167.8 3.9 76.0 29.5 11 14 A V S > S- 0 0 5 119,-0.5 3,-1.9 -2,-0.2 5,-0.3 -0.308 75.9 -63.5 -70.2 168.6 6.8 76.9 31.9 12 15 A D T 3 S+ 0 0 35 1,-0.2 -1,-0.2 2,-0.1 131,-0.0 0.036 121.9 15.8 -53.0 142.0 9.5 74.3 32.6 13 16 A R T 3 S+ 0 0 54 -3,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.485 83.4 122.9 69.2 10.1 8.4 71.1 34.3 14 17 A A S < S- 0 0 2 -3,-1.9 -2,-0.1 1,-0.1 -1,-0.1 0.791 89.9-102.6 -71.6 -14.1 4.7 71.8 33.5 15 18 A G S > S+ 0 0 19 -4,-0.2 4,-2.4 -5,-0.1 5,-0.3 0.581 73.8 143.6 105.2 18.1 4.7 68.3 31.8 16 19 A K H > S+ 0 0 10 -5,-0.3 4,-1.9 1,-0.2 5,-0.1 0.907 74.3 42.5 -59.7 -44.8 4.9 69.4 28.2 17 20 A S H > S+ 0 0 54 2,-0.2 4,-2.3 3,-0.2 5,-0.2 0.933 115.4 48.5 -72.0 -44.3 7.1 66.6 27.0 18 21 A T H > S+ 0 0 45 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.957 115.9 43.2 -59.8 -45.8 5.3 63.8 28.9 19 22 A Q H X S+ 0 0 7 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.873 110.5 56.6 -69.4 -35.6 1.8 65.0 27.7 20 23 A S H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.3 -1,-0.2 0.910 111.2 42.6 -60.2 -49.1 3.0 65.5 24.2 21 24 A R H X S+ 0 0 133 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.934 116.0 48.1 -65.5 -39.3 4.2 61.9 24.0 22 25 A K H X S+ 0 0 44 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.823 109.3 53.6 -69.1 -33.7 1.1 60.5 25.7 23 26 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.959 107.7 50.3 -64.4 -46.3 -1.2 62.6 23.4 24 27 A V H X S+ 0 0 20 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.939 111.9 49.6 -55.8 -48.0 0.4 61.2 20.3 25 28 A E H X S+ 0 0 132 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.927 112.4 45.2 -53.7 -53.1 -0.0 57.6 21.7 26 29 A A H X S+ 0 0 19 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.865 113.5 50.9 -61.5 -39.6 -3.7 58.1 22.6 27 30 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.6 2,-0.2 3,-0.7 0.948 111.1 47.9 -65.3 -43.2 -4.4 59.7 19.2 28 31 A C H ><5S+ 0 0 59 -4,-2.7 3,-1.4 -5,-0.3 -1,-0.2 0.891 110.1 52.1 -65.2 -41.4 -2.8 56.8 17.4 29 32 A A H 3<5S+ 0 0 91 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.720 103.8 58.3 -66.6 -20.4 -4.7 54.3 19.5 30 33 A A T <<5S- 0 0 59 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.157 128.5 -99.1 -93.6 14.9 -8.0 56.1 18.5 31 34 A G T < 5S+ 0 0 70 -3,-1.4 2,-0.3 1,-0.3 -3,-0.2 0.568 80.6 133.7 83.0 8.2 -7.1 55.4 14.9 32 35 A H < - 0 0 56 -5,-2.6 2,-0.6 -6,-0.2 -1,-0.3 -0.668 59.8-123.1 -81.7 161.2 -5.7 58.9 14.0 33 36 A R + 0 0 138 54,-0.4 56,-2.6 -2,-0.3 2,-0.3 -0.814 51.2 159.7 -91.6 115.4 -2.4 59.3 12.1 34 37 A A E -c 89 0A 12 -2,-0.6 2,-0.3 54,-0.2 56,-0.2 -0.995 21.4-172.9-142.1 156.4 -0.4 61.5 14.5 35 38 A E E -c 90 0A 74 54,-2.3 56,-2.6 -2,-0.3 2,-0.4 -0.987 22.5-118.8-146.8 153.7 3.3 62.3 15.1 36 39 A L E +c 91 0A 78 -2,-0.3 2,-0.3 54,-0.2 56,-0.2 -0.723 26.8 177.8 -92.9 133.3 5.4 64.2 17.6 37 40 A L E -c 92 0A 18 54,-3.1 56,-2.8 -2,-0.4 2,-0.3 -0.932 7.9-164.9-125.5 153.2 7.5 67.2 16.8 38 41 A R E -c 93 0A 36 -2,-0.3 56,-0.2 54,-0.2 57,-0.1 -0.998 16.1-112.3-135.6 149.0 9.6 69.3 19.3 39 42 A F S S+ 0 0 9 54,-2.3 2,-0.2 -2,-0.3 30,-0.0 -0.972 100.3 39.0-125.9 139.3 11.4 72.7 19.3 40 43 A P S S- 0 0 23 0, 0.0 2,-1.0 0, 0.0 -1,-0.1 0.588 83.0-155.0 -67.0 151.7 14.2 73.2 19.4 41 44 A E > - 0 0 50 -2,-0.2 3,-1.0 1,-0.1 6,-0.2 -0.869 11.1-166.7 -96.3 96.4 14.7 70.3 17.0 42 45 A R T 3 + 0 0 89 -2,-1.0 9,-0.1 1,-0.2 -1,-0.1 0.436 66.7 75.6 -73.7 -3.6 18.3 69.6 18.1 43 46 A S T 3 S+ 0 0 83 4,-0.1 -1,-0.2 5,-0.1 2,-0.1 0.610 78.5 79.0 -90.2 -8.6 19.4 67.2 15.2 44 47 A T S <> S- 0 0 30 -3,-1.0 4,-2.3 1,-0.1 5,-0.2 -0.367 96.6-102.0 -86.6 177.4 19.8 69.8 12.4 45 48 A E H > S+ 0 0 173 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.968 126.8 46.2 -63.2 -43.3 23.0 72.0 12.2 46 49 A I H > S+ 0 0 42 1,-0.2 4,-2.3 2,-0.2 3,-0.4 0.967 110.0 54.8 -59.3 -48.8 21.1 74.9 13.6 47 50 A G H > S+ 0 0 0 1,-0.2 4,-2.5 -6,-0.2 -1,-0.2 0.880 104.7 53.2 -56.0 -34.4 19.6 72.7 16.3 48 51 A K H X S+ 0 0 132 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.889 107.9 49.7 -67.8 -35.8 23.1 71.6 17.4 49 52 A L H X S+ 0 0 98 -4,-1.7 4,-2.3 -3,-0.4 -1,-0.2 0.883 114.3 47.5 -65.5 -37.2 24.3 75.2 17.8 50 53 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.900 110.2 50.4 -68.5 -37.2 21.1 75.8 19.8 51 54 A S H X S+ 0 0 17 -4,-2.5 4,-1.7 -5,-0.2 6,-0.2 0.933 110.3 51.3 -69.0 -39.2 21.6 72.6 21.9 52 55 A S H <>S+ 0 0 33 -4,-2.4 5,-2.4 1,-0.2 6,-0.9 0.947 109.9 49.0 -63.0 -47.0 25.2 73.8 22.7 53 56 A Y H ><5S+ 0 0 3 -4,-2.3 3,-1.2 1,-0.2 -1,-0.2 0.894 111.3 49.4 -55.7 -45.6 24.0 77.3 23.8 54 57 A L H 3<5S+ 0 0 11 -4,-2.2 93,-2.4 1,-0.3 -1,-0.2 0.785 109.7 49.6 -68.8 -34.0 21.3 75.8 26.1 55 58 A Q T 3<5S- 0 0 63 -4,-1.7 -1,-0.3 -3,-0.4 -2,-0.2 0.384 113.9-120.7 -79.7 -2.6 23.7 73.4 27.8 56 59 A K T < 5S+ 0 0 117 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.774 78.8 126.5 67.0 26.6 26.1 76.4 28.2 57 60 A K S - 0 0 110 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.230 41.4-117.6 -48.8 135.4 24.8 86.9 21.2 62 65 A D H > S+ 0 0 58 1,-0.2 4,-1.5 2,-0.2 -1,-0.1 0.735 109.5 47.5 -55.8 -39.0 21.1 87.2 22.3 63 66 A H H > S+ 0 0 74 2,-0.2 4,-2.1 1,-0.1 -1,-0.2 0.927 112.8 49.2 -66.8 -54.5 19.6 88.6 19.0 64 67 A S H > S+ 0 0 53 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.907 110.7 50.3 -52.4 -45.0 21.5 85.9 16.9 65 68 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.904 107.9 53.2 -65.1 -37.2 20.2 83.1 19.2 66 69 A H H X S+ 0 0 0 -4,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.926 110.7 47.6 -55.5 -43.5 16.6 84.3 19.0 67 70 A L H X S+ 0 0 80 -4,-2.1 4,-3.1 1,-0.2 -2,-0.2 0.896 108.7 54.0 -70.6 -39.0 17.0 84.2 15.2 68 71 A L H X S+ 0 0 36 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.892 106.6 51.8 -61.8 -44.0 18.5 80.7 15.3 69 72 A F H X S+ 0 0 22 -4,-2.6 4,-1.0 2,-0.2 -2,-0.2 0.932 113.1 45.9 -60.2 -37.9 15.5 79.4 17.3 70 73 A S H >X S+ 0 0 2 -4,-2.1 4,-2.2 1,-0.2 3,-0.9 0.960 110.6 51.2 -69.8 -45.7 13.1 80.9 14.7 71 74 A A H 3X S+ 0 0 37 -4,-3.1 4,-2.5 1,-0.3 -1,-0.2 0.844 101.9 62.4 -58.9 -38.1 15.1 79.5 11.8 72 75 A N H 3< S+ 0 0 0 -4,-2.1 4,-0.4 1,-0.2 -1,-0.3 0.841 107.5 44.8 -51.2 -39.2 15.0 76.1 13.4 73 76 A R H X< S+ 0 0 5 -4,-1.0 3,-1.4 -3,-0.9 4,-0.3 0.950 110.3 52.3 -68.8 -50.6 11.2 76.2 13.1 74 77 A W H >< S+ 0 0 96 -4,-2.2 3,-1.5 1,-0.3 -2,-0.2 0.830 101.2 61.3 -62.3 -30.3 11.2 77.5 9.5 75 78 A E T 3< S+ 0 0 73 -4,-2.5 -1,-0.3 1,-0.3 4,-0.3 0.694 106.1 46.9 -69.2 -20.1 13.5 74.7 8.4 76 79 A Q T <> S+ 0 0 29 -3,-1.4 4,-2.7 -4,-0.4 -1,-0.3 0.492 86.6 94.9 -93.0 2.1 10.8 72.2 9.4 77 80 A V H <> S+ 0 0 11 -3,-1.5 4,-3.0 -4,-0.3 5,-0.3 0.925 79.4 53.7 -60.3 -47.8 7.9 74.1 7.7 78 81 A P H > S+ 0 0 94 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.952 114.2 43.8 -51.1 -47.2 8.0 72.1 4.4 79 82 A L H > S+ 0 0 72 -4,-0.3 4,-3.3 2,-0.2 5,-0.3 0.940 112.5 52.2 -64.4 -45.2 7.6 68.9 6.5 80 83 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.963 112.5 44.9 -57.2 -50.9 5.0 70.4 8.7 81 84 A K H X S+ 0 0 111 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.891 114.6 48.8 -62.0 -41.2 2.9 71.5 5.7 82 85 A E H X S+ 0 0 101 -4,-2.4 4,-1.5 -5,-0.3 -1,-0.2 0.891 111.6 47.3 -65.6 -49.4 3.3 68.2 4.0 83 86 A K H <>S+ 0 0 46 -4,-3.3 5,-2.2 2,-0.2 3,-0.5 0.945 113.7 47.9 -58.5 -47.8 2.4 66.0 7.0 84 87 A L H ><5S+ 0 0 2 -4,-2.5 3,-2.6 -5,-0.3 -81,-2.2 0.949 109.1 54.9 -56.2 -44.1 -0.7 68.1 7.8 85 88 A S H 3<5S+ 0 0 71 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.771 104.4 55.1 -64.7 -26.6 -1.8 67.9 4.1 86 89 A Q T 3<5S- 0 0 84 -4,-1.5 -1,-0.3 -3,-0.5 -2,-0.2 0.218 125.8 -98.9 -83.2 8.3 -1.6 64.2 4.2 87 90 A G T < 5S+ 0 0 24 -3,-2.6 2,-0.6 1,-0.3 -54,-0.4 0.511 76.9 140.9 82.3 19.8 -4.0 63.9 7.2 88 91 A V < - 0 0 2 -5,-2.2 -85,-0.3 -6,-0.2 2,-0.3 -0.768 46.3-140.1 -98.7 123.8 -1.3 63.5 9.9 89 92 A T E - c 0 34A 3 -56,-2.6 -54,-2.3 -2,-0.6 2,-0.5 -0.603 16.6-146.8 -79.0 134.5 -2.0 65.4 13.1 90 93 A L E -ac 5 35A 0 -86,-3.0 -84,-3.3 -2,-0.3 2,-0.6 -0.912 10.0-164.2-111.6 126.8 1.2 67.1 14.6 91 94 A V E -ac 6 36A 0 -56,-2.6 -54,-3.1 -2,-0.5 2,-0.5 -0.933 15.9-164.0-106.1 119.2 1.7 67.4 18.3 92 95 A V E -ac 7 37A 0 -86,-3.3 -84,-3.3 -2,-0.6 2,-1.1 -0.927 17.3-146.4-122.8 122.4 4.5 70.0 19.0 93 96 A D E S-ac 8 38A 21 -56,-2.8 -54,-2.3 -2,-0.5 -84,-0.2 -0.801 79.0 -16.4 -89.0 96.0 6.3 70.3 22.2 94 97 A R S S+ 0 0 47 -86,-2.6 -55,-0.3 -2,-1.1 2,-0.2 0.571 71.1 176.9 79.6 145.9 6.9 74.1 22.3 95 98 A Y > - 0 0 1 -57,-0.1 4,-1.7 -3,-0.1 3,-0.4 -0.497 55.8 -38.1-148.2-145.0 6.8 76.5 19.3 96 99 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.734 124.6 65.9 -68.3 -16.6 7.1 80.2 18.6 97 100 A F H > S+ 0 0 0 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.909 103.8 45.7 -73.1 -43.9 5.4 81.2 21.8 98 101 A S H > S+ 0 0 9 -3,-0.4 4,-2.6 1,-0.2 5,-0.4 0.916 110.2 56.5 -57.6 -44.2 8.3 79.8 23.8 99 102 A G H X S+ 0 0 9 -4,-1.7 4,-1.6 2,-0.2 5,-0.3 0.937 114.4 37.6 -49.3 -51.6 10.6 81.6 21.3 100 103 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.939 116.2 51.7 -69.6 -46.5 9.0 84.9 22.1 101 104 A A H < S+ 0 0 0 -4,-3.2 4,-0.4 1,-0.2 59,-0.2 0.830 112.7 43.6 -59.3 -41.2 8.5 84.3 25.8 102 105 A F H < S+ 0 0 14 -4,-2.6 3,-0.2 -5,-0.2 -1,-0.2 0.883 120.0 38.9 -79.9 -37.4 12.1 83.3 26.5 103 106 A T H >< S+ 0 0 2 -4,-1.6 3,-2.3 -5,-0.4 -2,-0.2 0.880 114.1 55.9 -74.7 -39.5 13.9 86.0 24.5 104 107 A G T 3< S+ 0 0 15 -4,-2.6 5,-0.3 1,-0.3 -1,-0.2 0.635 95.5 66.4 -69.3 -8.9 11.4 88.7 25.6 105 108 A A T 3 S+ 0 0 2 -4,-0.4 -1,-0.3 -3,-0.2 2,-0.3 0.470 87.4 88.4 -80.8 -10.7 12.2 87.9 29.2 106 109 A K S X S- 0 0 22 -3,-2.3 3,-1.0 1,-0.1 2,-0.1 -0.654 95.7 -91.8 -85.5 150.6 15.7 89.3 28.5 107 110 A E T 3 S+ 0 0 68 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 -0.352 104.8 16.3 -66.9 142.0 16.2 93.1 29.0 108 111 A N T 3 S+ 0 0 163 1,-0.2 2,-0.5 -4,-0.1 -1,-0.2 0.772 88.5 121.2 73.3 28.1 15.7 95.3 26.0 109 112 A F < - 0 0 23 -3,-1.0 -1,-0.2 -5,-0.3 2,-0.2 -0.981 52.0-146.7-119.9 114.9 13.8 92.9 23.8 110 113 A S > - 0 0 66 -2,-0.5 4,-2.2 1,-0.1 5,-0.1 -0.511 19.3-125.5 -77.6 148.9 10.3 94.1 22.7 111 114 A L H > S+ 0 0 52 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.890 112.4 56.2 -53.1 -42.3 7.6 91.6 22.3 112 115 A D H > S+ 0 0 106 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.856 106.8 46.2 -59.7 -51.2 7.1 93.0 18.8 113 116 A W H 4 S+ 0 0 91 1,-0.2 3,-0.3 2,-0.2 -1,-0.2 0.855 112.5 52.2 -55.4 -43.6 10.7 92.5 17.7 114 117 A C H < S+ 0 0 0 -4,-2.2 4,-0.3 1,-0.2 -2,-0.2 0.871 108.1 51.3 -70.0 -26.0 10.7 88.9 19.1 115 118 A K H >X S+ 0 0 53 -4,-1.9 3,-1.0 1,-0.2 4,-0.5 0.756 91.3 78.1 -78.9 -34.0 7.5 88.0 17.2 116 119 A Q G >< S+ 0 0 89 -4,-1.2 3,-1.1 -3,-0.3 -1,-0.2 0.778 85.8 54.2 -49.9 -45.0 8.6 89.1 13.7 117 120 A P G 34 S+ 0 0 33 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.851 112.2 48.0 -58.7 -33.3 10.9 86.2 12.6 118 121 A D G X4 S+ 0 0 0 -3,-1.0 3,-2.1 -4,-0.3 -2,-0.2 0.547 81.9 120.0 -88.1 -4.0 8.1 83.8 13.4 119 122 A V T << S+ 0 0 40 -3,-1.1 89,-0.2 -4,-0.5 90,-0.1 -0.313 76.4 25.3 -62.2 126.5 5.4 85.8 11.5 120 123 A G T 3 S+ 0 0 14 87,-2.9 -1,-0.3 1,-0.3 3,-0.1 0.384 86.6 134.9 106.7 -22.4 4.0 83.6 8.7 121 124 A L S < S- 0 0 1 -3,-2.1 86,-3.9 86,-0.3 -1,-0.3 -0.365 74.8 -69.8 -54.7 165.5 4.7 80.2 10.2 122 125 A P B -E 206 0B 3 0, 0.0 84,-0.2 0, 0.0 -1,-0.2 -0.189 57.7-126.8 -56.7 121.1 2.0 77.4 10.2 123 126 A K - 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0 0 74 1,-0.1 4,-2.4 4,-0.1 5,-0.3 -0.225 48.7-104.6 -65.7 169.1 -1.9 63.6 37.9 181 184 A I H > S+ 0 0 93 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.918 121.8 46.9 -59.4 -44.8 -0.3 62.6 34.7 182 185 A E H > S+ 0 0 106 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.879 112.3 49.2 -70.1 -33.3 -3.3 60.6 33.6 183 186 A A H > S+ 0 0 34 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.858 111.8 47.0 -74.0 -38.3 -5.8 63.3 34.5 184 187 A V H X S+ 0 0 3 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.938 112.0 54.9 -61.1 -48.2 -3.9 66.0 32.6 185 188 A H H X S+ 0 0 20 -4,-2.4 4,-3.0 -5,-0.3 -2,-0.2 0.924 105.8 49.0 -50.1 -54.1 -3.7 63.6 29.8 186 189 A E H X S+ 0 0 86 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.932 111.9 48.9 -59.0 -41.4 -7.5 63.0 29.6 187 190 A D H X S+ 0 0 59 -4,-1.8 4,-2.0 1,-0.2 5,-0.2 0.936 114.9 45.7 -60.7 -44.9 -8.2 66.7 29.6 188 191 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.930 110.0 54.0 -64.0 -46.5 -5.6 67.3 26.8 189 192 A R H X S+ 0 0 62 -4,-3.0 4,-2.5 -5,-0.2 5,-0.2 0.894 108.6 48.7 -59.4 -45.3 -6.9 64.3 24.8 190 193 A V H X S+ 0 0 60 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.940 112.6 45.7 -64.2 -47.4 -10.5 65.6 24.7 191 194 A L H X S+ 0 0 43 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.909 114.3 51.2 -63.0 -35.1 -9.6 69.2 23.6 192 195 A S H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.924 108.0 49.7 -70.0 -41.3 -7.3 67.7 21.0 193 196 A E H X S+ 0 0 44 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.925 111.5 51.6 -61.9 -38.2 -9.9 65.3 19.6 194 197 A D H X S+ 0 0 97 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.950 110.8 46.3 -61.4 -48.7 -12.3 68.3 19.4 195 198 A A H X S+ 0 0 7 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.861 110.0 53.4 -63.4 -40.0 -9.7 70.4 17.5 196 199 A I H X S+ 0 0 12 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.922 105.8 53.6 -57.6 -50.3 -8.8 67.6 15.1 197 200 A A H < S+ 0 0 64 -4,-2.2 3,-0.3 -5,-0.2 -2,-0.2 0.988 116.1 39.5 -56.3 -47.5 -12.5 67.2 14.2 198 201 A T H >< S+ 0 0 82 -4,-2.0 3,-2.0 1,-0.2 4,-0.4 0.894 105.9 65.4 -69.1 -42.8 -12.8 71.0 13.3 199 202 A A H >< S+ 0 0 3 -4,-2.8 3,-1.7 1,-0.3 -1,-0.2 0.896 87.0 66.7 -42.4 -55.0 -9.4 71.3 11.6 200 203 A T T 3< S+ 0 0 67 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.1 0.327 103.0 56.0 -52.6 10.7 -10.3 69.1 8.7 201 204 A E T < S+ 0 0 163 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.580 101.7 46.4-116.9 -24.9 -12.7 72.0 8.0 202 205 A K S < S- 0 0 53 -3,-1.7 -1,-0.2 -4,-0.4 3,-0.1 -0.913 87.3-100.3-119.2 151.1 -10.6 75.2 7.7 203 206 A P - 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