==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 10-OCT-00 1E98 . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.OSTERMANN,A.LAVIE,S.PADIYAR,R.BRUNDIERS,T.VEIT,J.REINTEIN, . 210 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10284.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 11.0 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 . 16 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 37.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.4 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 2 0 0 0 2 1 0 0 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 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 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 3 A A 0 0 141 0, 0.0 2,-0.4 0, 0.0 87,-0.1 0.000 360.0 360.0 360.0 128.5 -8.5 64.4 1.9 2 4 A R - 0 0 88 85,-0.1 200,-0.1 1,-0.1 199,-0.0 -0.497 360.0-130.3 -71.5 118.4 -9.0 65.6 5.4 3 5 A R - 0 0 37 -2,-0.4 83,-0.2 198,-0.3 82,-0.1 -0.221 20.5-108.2 -64.9 161.0 -5.9 67.4 6.7 4 6 A G - 0 0 1 81,-2.7 2,-0.3 85,-0.3 86,-0.2 -0.296 33.8-109.5 -79.8 166.7 -4.3 66.6 10.0 5 7 A A - 0 0 0 83,-0.1 86,-2.6 188,-0.0 2,-0.7 -0.766 17.3-135.7 -95.9 148.1 -4.5 69.0 13.0 6 8 A L E -a 91 0A 0 -2,-0.3 120,-2.2 118,-0.2 121,-1.4 -0.911 28.8-175.5-102.9 108.8 -1.4 70.9 14.2 7 9 A I E -ab 92 127A 0 84,-3.5 86,-2.7 -2,-0.7 2,-0.4 -0.969 6.1-162.4-114.0 125.3 -1.5 70.7 18.0 8 10 A V E -ab 93 128A 0 119,-3.0 121,-3.0 -2,-0.5 2,-0.6 -0.894 7.5-155.3-109.4 137.5 1.0 72.5 20.2 9 11 A L E +ab 94 129A 0 84,-3.1 86,-2.5 -2,-0.4 2,-0.2 -0.929 23.4 162.4-106.0 122.7 1.8 71.8 23.9 10 12 A E E + b 0 130A 0 119,-2.9 121,-2.8 -2,-0.6 2,-0.3 -0.800 11.8 132.7-124.7 167.7 3.2 74.8 25.8 11 13 A G E - b 0 131A 2 119,-0.3 121,-0.2 -2,-0.2 3,-0.1 -0.891 49.9 -62.1 161.1 166.0 3.4 75.2 29.6 12 14 A V S > S- 0 0 28 119,-2.0 3,-1.9 -2,-0.3 4,-0.3 -0.075 74.0 -64.0 -72.2 176.8 5.4 76.1 32.7 13 15 A D T 3 S+ 0 0 21 1,-0.3 -1,-0.2 2,-0.1 131,-0.0 -0.392 120.1 1.6 -65.6 128.4 8.5 74.3 33.9 14 16 A R T 3 S+ 0 0 56 -3,-0.1 -1,-0.3 -2,-0.1 -2,-0.1 0.551 90.2 129.4 74.8 11.5 7.9 70.6 34.8 15 17 A A S < S- 0 0 3 -3,-1.9 -2,-0.1 116,-0.1 -3,-0.1 0.810 82.2-100.5 -73.5 -19.0 4.3 71.0 33.9 16 18 A G > + 0 0 16 -4,-0.3 4,-2.6 -5,-0.1 5,-0.4 0.590 69.4 145.7 111.4 23.8 4.4 67.8 31.7 17 19 A K H > S+ 0 0 15 -5,-0.3 4,-2.2 2,-0.2 5,-0.1 0.946 81.4 40.0 -56.3 -50.7 4.7 69.0 28.1 18 20 A S H > S+ 0 0 48 2,-0.2 4,-2.3 3,-0.2 5,-0.3 0.954 117.4 47.3 -69.0 -46.1 6.9 66.0 27.1 19 21 A T H > S+ 0 0 44 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.948 117.3 42.8 -59.9 -49.7 5.1 63.4 29.1 20 22 A Q H X S+ 0 0 6 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.865 112.0 55.0 -64.8 -37.1 1.7 64.6 27.8 21 23 A S H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.4 -1,-0.2 0.919 110.5 44.3 -62.9 -44.0 2.9 65.0 24.3 22 24 A R H X S+ 0 0 132 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.927 115.6 49.2 -67.4 -37.9 4.2 61.4 24.1 23 25 A K H X S+ 0 0 40 -4,-2.4 4,-2.0 -5,-0.3 -1,-0.2 0.861 108.7 52.1 -68.8 -38.8 1.0 60.2 25.8 24 26 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.957 110.0 48.1 -63.6 -45.6 -1.3 62.1 23.4 25 27 A V H X S+ 0 0 19 -4,-2.1 4,-2.6 1,-0.2 5,-0.3 0.926 112.0 50.0 -59.8 -42.4 0.4 60.7 20.3 26 28 A E H X S+ 0 0 125 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.920 113.3 45.4 -59.0 -46.6 0.2 57.1 21.6 27 29 A A H X S+ 0 0 21 -4,-2.0 4,-1.0 2,-0.2 -2,-0.2 0.908 111.8 50.8 -70.8 -35.4 -3.5 57.4 22.5 28 30 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.6 2,-0.2 3,-0.7 0.926 113.2 46.6 -67.4 -45.1 -4.5 59.1 19.2 29 31 A C H ><5S+ 0 0 58 -4,-2.6 3,-1.8 -5,-0.3 -1,-0.2 0.927 109.9 53.5 -60.6 -40.9 -2.7 56.3 17.3 30 32 A A H 3<5S+ 0 0 89 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.746 106.9 53.5 -66.7 -22.0 -4.3 53.7 19.5 31 33 A A T <<5S- 0 0 61 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.087 128.1 -98.6-100.9 20.1 -7.7 55.3 18.5 32 34 A G T < 5S+ 0 0 69 -3,-1.8 -3,-0.2 1,-0.3 2,-0.2 0.539 80.1 131.6 82.5 6.3 -6.9 54.9 14.8 33 35 A H < - 0 0 49 -5,-2.6 2,-0.7 -6,-0.2 -1,-0.3 -0.566 60.7-122.1 -77.8 161.1 -5.7 58.4 14.1 34 36 A R + 0 0 136 54,-0.4 56,-3.1 -2,-0.2 2,-0.3 -0.895 51.4 156.1 -98.8 108.7 -2.5 59.1 12.2 35 37 A A E -c 90 0A 8 -2,-0.7 2,-0.3 54,-0.2 56,-0.2 -0.994 21.8-174.0-142.6 147.6 -0.4 61.2 14.6 36 38 A E E -c 91 0A 73 54,-1.8 56,-2.3 -2,-0.3 2,-0.4 -0.984 22.0-120.5-140.1 153.2 3.2 61.9 15.1 37 39 A L E +c 92 0A 62 -2,-0.3 2,-0.3 54,-0.2 56,-0.2 -0.772 27.5 172.5 -99.3 134.1 5.3 63.7 17.7 38 40 A L E -c 93 0A 15 54,-2.7 56,-2.2 -2,-0.4 2,-0.3 -0.828 8.5-168.3-127.0 165.9 7.6 66.7 17.0 39 41 A R E -c 94 0A 87 -2,-0.3 56,-0.2 54,-0.2 57,-0.1 -0.984 18.9-102.6-149.4 158.6 9.4 68.9 19.5 40 42 A F S S+ 0 0 8 54,-2.2 2,-0.1 -2,-0.3 59,-0.0 -0.998 100.3 41.4-133.5 140.5 11.3 72.2 19.5 41 43 A P S S- 0 0 20 0, 0.0 2,-1.0 0, 0.0 -1,-0.1 0.483 80.2-156.1 -66.9 151.0 14.1 72.7 19.6 42 44 A E > - 0 0 25 -2,-0.1 3,-0.9 1,-0.1 6,-0.2 -0.859 11.4-170.1 -96.9 99.3 14.7 69.9 17.2 43 45 A R T 3 + 0 0 81 -2,-1.0 -1,-0.1 1,-0.2 9,-0.1 0.496 64.9 78.5 -78.5 -0.2 18.3 69.2 18.1 44 46 A S T 3 S+ 0 0 80 4,-0.1 -1,-0.2 5,-0.1 2,-0.0 0.688 79.1 78.6 -86.5 -14.0 19.3 66.7 15.4 45 47 A T S <> S- 0 0 28 -3,-0.9 4,-2.2 1,-0.1 5,-0.2 -0.274 97.5-100.1 -84.3 173.5 19.9 69.3 12.6 46 48 A E H > S+ 0 0 171 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.950 127.6 43.0 -54.9 -47.8 23.0 71.5 12.2 47 49 A I H > S+ 0 0 39 1,-0.2 4,-2.6 2,-0.2 3,-0.3 0.944 109.4 57.6 -62.4 -47.9 21.1 74.4 13.8 48 50 A G H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.872 103.8 53.2 -51.5 -36.0 19.6 72.2 16.5 49 51 A K H X S+ 0 0 131 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.876 107.0 51.7 -70.5 -33.0 23.1 71.1 17.6 50 52 A L H X S+ 0 0 93 -4,-1.4 4,-2.4 -3,-0.3 -2,-0.2 0.962 112.9 45.8 -64.2 -44.4 24.1 74.8 18.0 51 53 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.904 111.4 51.4 -66.8 -40.3 20.9 75.3 20.2 52 54 A S H X S+ 0 0 18 -4,-2.9 4,-1.6 -5,-0.2 -1,-0.2 0.920 108.6 50.6 -62.9 -42.6 21.6 72.1 22.2 53 55 A S H <>S+ 0 0 35 -4,-2.4 5,-2.8 1,-0.2 6,-0.8 0.970 112.4 49.2 -63.9 -39.1 25.2 73.2 22.9 54 56 A Y H ><5S+ 0 0 7 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.866 109.9 48.2 -61.0 -52.7 23.9 76.6 24.1 55 57 A L H 3<5S+ 0 0 12 -4,-2.5 93,-3.1 1,-0.3 -1,-0.2 0.764 111.3 51.2 -61.2 -32.5 21.1 75.3 26.4 56 58 A Q T 3<5S- 0 0 59 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.357 115.2-117.8 -85.4 4.4 23.6 72.9 28.0 57 59 A K T < 5S+ 0 0 127 -3,-1.3 -3,-0.2 2,-0.2 -2,-0.1 0.744 80.8 123.6 65.6 22.4 26.0 75.8 28.6 58 60 A K S - 0 0 111 -2,-0.4 4,-2.8 1,-0.1 5,-0.2 -0.257 38.8-121.2 -53.9 141.0 24.6 86.2 21.3 63 65 A D H > S+ 0 0 63 2,-0.2 4,-1.8 1,-0.2 -1,-0.1 0.810 108.4 43.7 -59.6 -39.9 21.0 86.7 22.4 64 66 A H H > S+ 0 0 76 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.937 115.8 50.6 -70.9 -43.9 19.5 88.0 19.1 65 67 A S H > S+ 0 0 53 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.889 110.0 48.5 -54.1 -50.4 21.4 85.4 17.2 66 68 A V H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.926 109.1 54.0 -61.6 -41.2 20.2 82.6 19.4 67 69 A H H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.911 110.1 46.9 -55.7 -49.3 16.6 83.8 19.1 68 70 A L H X S+ 0 0 82 -4,-2.3 4,-3.1 1,-0.2 -1,-0.2 0.866 109.5 53.5 -63.6 -35.2 16.9 83.7 15.3 69 71 A L H X S+ 0 0 36 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.917 106.3 52.8 -64.6 -44.4 18.4 80.2 15.3 70 72 A F H X S+ 0 0 22 -4,-2.2 4,-0.8 1,-0.2 -2,-0.2 0.915 114.4 42.6 -56.4 -43.3 15.5 78.9 17.5 71 73 A S H >X S+ 0 0 2 -4,-1.8 4,-2.3 2,-0.2 3,-1.1 0.933 111.3 53.8 -68.5 -46.3 13.1 80.3 14.9 72 74 A A H 3X S+ 0 0 34 -4,-3.1 4,-2.7 1,-0.3 -2,-0.2 0.891 101.5 61.7 -53.9 -37.5 15.1 79.1 12.0 73 75 A N H 3< S+ 0 0 0 -4,-2.5 4,-0.3 1,-0.2 -1,-0.3 0.806 107.0 44.6 -61.9 -26.2 15.0 75.6 13.6 74 76 A R H X< S+ 0 0 5 -3,-1.1 3,-1.7 -4,-0.8 4,-0.3 0.933 110.2 53.2 -79.5 -48.3 11.2 75.8 13.2 75 77 A W H >< S+ 0 0 97 -4,-2.3 3,-1.9 1,-0.3 -2,-0.2 0.878 101.0 61.1 -57.8 -38.3 11.3 77.1 9.6 76 78 A E T 3< S+ 0 0 69 -4,-2.7 4,-0.3 1,-0.3 -1,-0.3 0.749 106.9 46.9 -65.8 -15.0 13.6 74.2 8.6 77 79 A Q T <> S+ 0 0 32 -3,-1.7 4,-2.3 -4,-0.3 -1,-0.3 0.402 86.2 91.8-100.0 -1.7 10.8 71.8 9.6 78 80 A V H <> S+ 0 0 10 -3,-1.9 4,-3.3 -4,-0.3 5,-0.3 0.903 81.0 55.1 -61.9 -43.8 7.9 73.6 7.8 79 81 A P H > S+ 0 0 91 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.960 114.7 41.8 -54.4 -49.1 8.1 71.7 4.5 80 82 A L H > S+ 0 0 62 -4,-0.3 4,-3.0 2,-0.2 5,-0.3 0.913 113.9 51.6 -62.8 -42.6 7.7 68.4 6.6 81 83 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.962 112.9 45.2 -59.5 -47.6 5.0 69.9 8.8 82 84 A K H X S+ 0 0 115 -4,-3.3 4,-2.5 1,-0.2 -1,-0.2 0.913 114.1 48.5 -68.4 -38.2 3.0 71.0 5.9 83 85 A E H X S+ 0 0 109 -4,-2.2 4,-1.5 -5,-0.3 -1,-0.2 0.921 111.9 48.3 -66.7 -44.9 3.4 67.8 4.0 84 86 A K H ><>S+ 0 0 47 -4,-3.0 5,-2.2 1,-0.2 3,-0.6 0.969 113.3 47.5 -63.2 -46.7 2.5 65.6 7.0 85 87 A L H ><5S+ 0 0 3 -4,-2.6 -81,-2.7 -5,-0.3 3,-2.2 0.931 109.4 53.1 -58.2 -43.8 -0.7 67.7 7.7 86 88 A S H 3<5S+ 0 0 78 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.789 104.9 57.1 -64.4 -24.6 -1.7 67.7 4.1 87 89 A Q T <<5S- 0 0 84 -4,-1.5 -1,-0.3 -3,-0.6 -2,-0.2 0.300 126.1 -99.5 -84.3 5.8 -1.5 63.8 4.2 88 90 A G T < 5S+ 0 0 22 -3,-2.2 2,-0.6 1,-0.3 -54,-0.4 0.610 77.2 140.8 89.6 9.2 -3.9 63.6 7.1 89 91 A V < - 0 0 2 -5,-2.2 2,-0.3 -6,-0.2 -85,-0.3 -0.825 45.8-140.8 -92.6 120.2 -1.3 63.2 9.8 90 92 A T E - c 0 35A 3 -56,-3.1 -54,-1.8 -2,-0.6 2,-0.4 -0.645 17.0-148.5 -76.0 135.2 -2.0 65.1 13.1 91 93 A L E -ac 6 36A 2 -86,-2.6 -84,-3.5 -2,-0.3 2,-0.5 -0.923 8.6-162.5-116.0 124.2 1.1 66.6 14.6 92 94 A V E -ac 7 37A 0 -56,-2.3 -54,-2.7 -2,-0.4 2,-0.5 -0.982 15.7-160.5-106.4 116.7 1.6 67.0 18.3 93 95 A V E -ac 8 38A 0 -86,-2.7 -84,-3.1 -2,-0.5 2,-1.1 -0.951 16.6-146.9-114.9 120.2 4.4 69.5 19.1 94 96 A D E S-ac 9 39A 20 -56,-2.2 -54,-2.2 -2,-0.5 -84,-0.1 -0.735 80.8 -16.8 -83.8 93.5 6.3 69.8 22.3 95 97 A R S S+ 0 0 57 -86,-2.5 2,-0.2 -2,-1.1 -85,-0.1 0.502 73.0 177.3 79.7 142.9 6.9 73.6 22.4 96 98 A Y > - 0 0 1 -57,-0.1 4,-1.7 -88,-0.1 3,-0.4 -0.487 56.3 -37.9-145.9-144.6 6.6 76.0 19.4 97 99 A A H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.768 124.6 68.0 -63.0 -24.2 7.0 79.7 18.7 98 100 A F H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.944 103.2 43.7 -64.0 -45.8 5.3 80.6 22.0 99 101 A S H > S+ 0 0 10 -3,-0.4 4,-2.4 1,-0.2 5,-0.4 0.888 109.4 59.1 -60.2 -42.3 8.3 79.3 23.9 100 102 A G H X S+ 0 0 8 -4,-1.7 4,-1.3 1,-0.2 5,-0.3 0.892 113.7 36.3 -51.9 -49.2 10.6 81.0 21.4 101 103 A V H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.902 116.6 51.6 -73.2 -42.9 9.0 84.4 22.2 102 104 A A H X S+ 0 0 0 -4,-2.8 4,-0.9 -5,-0.2 59,-0.2 0.843 111.8 46.1 -64.4 -38.0 8.5 83.9 26.0 103 105 A F H < S+ 0 0 20 -4,-2.4 3,-0.3 -5,-0.2 -1,-0.2 0.945 120.5 35.8 -76.8 -45.1 12.1 82.7 26.6 104 106 A T H >< S+ 0 0 2 -4,-1.3 3,-2.4 -5,-0.4 -2,-0.2 0.914 115.5 59.2 -72.0 -33.5 13.9 85.5 24.6 105 107 A G H 3< S+ 0 0 11 -4,-2.4 5,-0.3 1,-0.3 -2,-0.2 0.740 94.5 63.9 -67.2 -21.3 11.2 87.9 25.8 106 108 A A T 3< S+ 0 0 2 -4,-0.9 -1,-0.3 -3,-0.3 2,-0.2 0.518 90.1 89.5 -75.6 -11.1 12.1 87.2 29.4 107 109 A K S X S- 0 0 19 -3,-2.4 3,-0.8 1,-0.1 2,-0.1 -0.608 93.7 -83.8 -86.1 162.1 15.5 88.8 28.7 108 110 A E T 3 S+ 0 0 127 1,-0.2 -1,-0.1 -2,-0.2 3,-0.1 -0.281 105.8 6.0 -68.2 140.5 16.3 92.4 29.2 109 111 A N T 3 S+ 0 0 159 1,-0.2 2,-0.5 -4,-0.1 -1,-0.2 0.843 88.7 126.5 60.2 42.6 15.5 94.8 26.3 110 112 A F < - 0 0 20 -3,-0.8 -1,-0.2 -5,-0.3 2,-0.1 -0.930 48.7-149.1-126.0 101.7 13.7 92.3 24.0 111 113 A S > - 0 0 65 -2,-0.5 4,-1.9 1,-0.1 5,-0.2 -0.450 19.6-125.0 -68.0 150.4 10.2 93.6 23.0 112 114 A L H > S+ 0 0 49 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.892 111.2 57.5 -59.3 -42.5 7.6 90.9 22.4 113 115 A D H > S+ 0 0 105 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.917 107.1 45.7 -55.5 -47.2 7.0 92.4 19.0 114 116 A W H 4 S+ 0 0 92 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.869 112.5 52.8 -63.6 -38.3 10.7 92.0 17.9 115 117 A C H < S+ 0 0 0 -4,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.884 108.2 51.0 -68.7 -29.5 10.6 88.4 19.3 116 118 A K H >< S+ 0 0 48 -4,-2.2 3,-1.4 1,-0.2 4,-0.4 0.860 90.8 78.2 -75.1 -34.3 7.5 87.5 17.4 117 119 A Q G >< S+ 0 0 92 -4,-1.6 3,-1.8 1,-0.3 -1,-0.2 0.802 85.6 54.8 -50.9 -47.1 8.7 88.6 13.9 118 120 A P G 3 S+ 0 0 31 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.836 113.2 46.7 -55.9 -32.5 11.0 85.8 12.8 119 121 A D G X S+ 0 0 0 -3,-1.4 3,-1.9 -4,-0.4 -2,-0.2 0.468 80.5 118.7 -87.2 -4.6 8.1 83.3 13.5 120 122 A V T < S+ 0 0 39 -3,-1.8 89,-0.2 -4,-0.4 90,-0.1 -0.393 77.5 28.7 -62.4 130.5 5.3 85.3 11.7 121 123 A G T 3 S+ 0 0 11 87,-2.9 -1,-0.2 1,-0.3 3,-0.1 0.324 85.3 135.8 103.9 -19.5 4.0 83.1 8.9 122 124 A L S < S- 0 0 0 -3,-1.9 86,-3.5 86,-0.3 -1,-0.3 -0.259 74.7 -74.8 -58.9 162.7 4.7 79.7 10.5 123 125 A P B -E 207 0B 2 0, 0.0 84,-0.3 0, 0.0 -1,-0.2 -0.270 56.7-122.9 -56.3 130.5 2.0 77.1 10.2 124 126 A K - 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0 0 139 -2,-0.3 4,-2.3 1,-0.1 3,-0.8 -0.483 28.6-118.4 -76.0 148.3 1.6 76.2 40.6 135 137 A L H 3> S+ 0 0 142 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.899 114.9 55.1 -49.0 -48.9 5.2 76.7 41.7 136 138 A A H 3> S+ 0 0 68 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.892 111.5 46.0 -57.3 -35.2 4.7 74.7 44.9 137 139 A D H <4 S+ 0 0 49 -3,-0.8 4,-0.4 2,-0.2 -2,-0.2 0.894 106.9 56.1 -76.7 -36.2 3.4 71.8 42.7 138 140 A A H >< S+ 0 0 6 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.881 102.5 58.5 -65.9 -34.4 6.2 72.0 40.2 139 141 A A H >< S+ 0 0 55 -4,-2.3 3,-2.7 1,-0.3 -1,-0.2 0.885 94.4 62.0 -59.9 -41.1 8.7 71.5 43.0 140 142 A K T 3< S+ 0 0 173 -4,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.741 97.4 63.7 -59.4 -13.9 7.1 68.2 44.1 141 143 A R T < S- 0 0 104 -3,-1.4 -1,-0.3 -4,-0.4 2,-0.2 0.510 118.9 -90.7 -90.5 -2.4 8.2 67.1 40.6 142 144 A G < - 0 0 36 -3,-2.7 -1,-0.3 -4,-0.2 2,-0.2 -0.627 54.4 -42.1 122.2 174.6 11.8 67.5 41.3 143 145 A A - 0 0 91 -2,-0.2 -4,-0.0 1,-0.2 -3,-0.0 -0.488 65.0 -88.8 -80.2 149.7 14.6 70.0 41.1 144 146 A F - 0 0 71 -2,-0.2 -1,-0.2 2,-0.1 7,-0.1 0.009 49.8-114.7 -45.0 158.5 15.3 72.5 38.2 145 147 A G - 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0 0 36 -3,-1.5 3,-1.5 -4,-0.2 5,-0.2 -0.624 51.9-172.7 -76.7 104.4 -4.1 86.8 21.3 169 171 A T T 3 S+ 0 0 138 -2,-1.0 -1,-0.2 1,-0.3 -3,-0.0 0.527 74.1 78.0 -81.9 -0.1 -7.6 85.8 20.2 170 172 A T T 3 S+ 0 0 76 2,-0.1 2,-0.4 1,-0.0 -1,-0.3 0.662 89.5 73.1 -76.8 -14.7 -6.5 84.7 16.7 171 173 A L S < S- 0 0 11 -3,-1.5 2,-2.1 -5,-0.1 -45,-0.1 -0.833 84.6-128.1-103.6 140.5 -5.2 81.5 18.5 172 174 A N - 0 0 68 -47,-0.4 -44,-2.4 -2,-0.4 2,-0.4 -0.509 40.8-179.2 -82.3 73.9 -7.3 78.6 19.9 173 175 A W E -d 128 0A 32 -2,-2.1 2,-0.4 -46,-0.2 -44,-0.2 -0.699 10.4-172.6 -75.3 138.3 -5.7 78.6 23.3 174 176 A K E -d 129 0A 90 -46,-2.8 -44,-2.6 -2,-0.4 2,-0.3 -0.980 16.8-139.4-129.5 128.3 -6.9 76.1 25.9 175 177 A M E -d 130 0A 82 -2,-0.4 2,-0.4 -46,-0.2 -44,-0.2 -0.604 17.1-159.8 -81.0 141.4 -5.7 76.1 29.5 176 178 A V E -d 131 0A 0 -46,-2.9 -44,-2.7 -2,-0.3 2,-1.6 -0.960 19.8-132.1-123.9 127.0 -5.0 72.7 31.1 177 179 A D E > -d 132 0A 76 -2,-0.4 3,-1.1 1,-0.2 -44,-0.1 -0.674 29.2-179.7 -76.0 90.5 -4.8 72.1 34.8 178 180 A A T 3 + 0 0 1 -46,-2.1 -1,-0.2 -2,-1.6 -45,-0.2 0.423 62.0 84.9 -80.8 10.5 -1.5 70.2 34.8 179 181 A S T 3 S+ 0 0 53 -47,-0.3 -1,-0.2 6,-0.0 3,-0.1 0.602 72.1 89.4 -80.1 -16.6 -1.6 69.7 38.5 180 182 A K S < S- 0 0 83 -3,-1.1 2,-0.0 1,-0.2 0, 0.0 -0.094 95.7 -68.5 -70.3-178.4 -3.7 66.6 38.3 181 183 A R > - 0 0 164 1,-0.1 4,-2.6 4,-0.0 5,-0.3 -0.289 49.9-103.0 -66.2 170.2 -2.3 63.1 37.9 182 184 A I H > S+ 0 0 96 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.919 122.6 47.3 -58.2 -47.4 -0.5 62.2 34.6 183 185 A E H > S+ 0 0 90 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.885 111.9 47.3 -62.7 -41.7 -3.6 60.2 33.6 184 186 A A H > S+ 0 0 23 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.894 112.6 48.6 -72.1 -40.5 -6.2 62.8 34.4 185 187 A V H X S+ 0 0 3 -4,-2.6 4,-2.5 2,-0.2 5,-0.3 0.941 111.6 52.3 -59.6 -44.2 -4.2 65.6 32.6 186 188 A H H X S+ 0 0 17 -4,-2.3 4,-2.7 -5,-0.3 -2,-0.2 0.904 106.7 51.6 -59.7 -44.1 -3.9 63.2 29.7 187 189 A E H X S+ 0 0 85 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.895 110.3 49.7 -62.6 -39.7 -7.6 62.6 29.5 188 190 A E H X S+ 0 0 59 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.943 114.8 43.4 -61.1 -47.6 -8.3 66.3 29.5 189 191 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.892 111.6 55.1 -63.3 -39.2 -5.8 66.9 26.7 190 192 A R H X S+ 0 0 58 -4,-2.7 4,-2.9 -5,-0.3 5,-0.2 0.940 107.9 46.7 -62.3 -50.2 -6.9 63.9 24.7 191 193 A V H X S+ 0 0 74 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.925 113.1 50.2 -62.4 -43.8 -10.6 65.0 24.6 192 194 A L H X S+ 0 0 48 -4,-1.8 4,-2.0 -5,-0.2 -1,-0.2 0.906 112.3 48.0 -60.1 -37.9 -9.5 68.5 23.6 193 195 A S H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.3 0.923 106.7 54.4 -73.2 -40.8 -7.3 67.1 20.8 194 196 A E H X S+ 0 0 56 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.902 110.1 50.1 -57.4 -37.9 -10.0 64.7 19.5 195 197 A D H X>S+ 0 0 87 -4,-1.9 4,-2.6 -5,-0.2 5,-0.7 0.908 109.9 48.7 -69.2 -38.9 -12.2 67.8 19.2 196 198 A A H <>S+ 0 0 4 -4,-2.0 5,-1.2 2,-0.2 -1,-0.2 0.887 112.3 47.5 -68.2 -40.9 -9.5 69.8 17.3 197 199 A I H <5S+ 0 0 21 -4,-2.6 4,-0.2 3,-0.2 -1,-0.2 0.917 115.2 48.3 -65.5 -44.9 -8.8 67.0 14.9 198 200 A R H <5S+ 0 0 190 -4,-2.5 -2,-0.2 -5,-0.3 -1,-0.2 0.949 133.6 3.0 -61.5 -50.5 -12.6 66.6 14.3 199 201 A T T ><5S+ 0 0 55 -4,-2.6 3,-2.8 -5,-0.1 4,-0.2 0.844 117.5 64.9-104.1 -57.3 -13.6 70.3 13.7 200 202 A A G > -E 123 0B 98 -84,-0.3 3,-0.9 3,-0.2 -85,-0.1 -0.995 36.0-110.1-122.0 130.2 -0.4 81.3 9.3 208 210 A L T 3 S- 0 0 0 -86,-3.5 -87,-2.9 -2,-0.4 -86,-0.3 -0.271 89.1 -5.9 -67.6 135.1 0.8 82.4 12.7 209 211 A W T 3 0 0 28 -89,-0.2 -1,-0.2 1,-0.2 -89,-0.1 0.866 360.0 360.0 56.2 37.2 0.6 86.0 13.7 210 212 A K < 0 0 171 -3,-0.9 -3,-0.2 -90,-0.1 -1,-0.2 -0.932 360.0 360.0-163.4 360.0 -0.6 87.3 10.3