==== 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 23-MAY-00 1E2Q . 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) . 9872.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 157 75.1 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 . 16 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 38.3 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 0 1 0 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 0 254 0, 0.0 200,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 109.9 -8.9 65.7 4.9 2 5 A R - 0 0 42 198,-0.3 83,-0.2 1,-0.1 82,-0.1 -0.328 360.0-113.9 -73.2 160.3 -5.9 67.4 6.4 3 6 A G - 0 0 3 81,-2.2 2,-0.3 85,-0.3 86,-0.2 -0.302 34.2-106.2 -81.3 165.7 -4.5 66.6 9.8 4 7 A A - 0 0 0 83,-0.2 86,-2.7 -2,-0.1 2,-0.7 -0.751 16.9-134.5 -90.3 154.9 -4.6 69.0 12.7 5 8 A L E -a 90 0A 0 -2,-0.3 120,-2.6 118,-0.2 121,-1.2 -0.905 29.7-177.2-109.1 105.7 -1.6 71.0 14.0 6 9 A I E -ab 91 126A 0 84,-3.0 86,-3.2 -2,-0.7 2,-0.4 -0.937 5.7-165.1-111.6 124.1 -1.7 70.7 17.8 7 10 A V E -ab 92 127A 0 119,-2.8 121,-3.2 -2,-0.5 2,-0.5 -0.912 8.3-155.2-109.3 138.5 0.9 72.5 19.9 8 11 A L E +ab 93 128A 0 84,-3.0 86,-2.3 -2,-0.4 2,-0.3 -0.946 22.3 172.3-108.2 127.7 1.6 72.0 23.6 9 12 A E E + b 0 129A 0 119,-3.1 121,-2.8 -2,-0.5 2,-0.2 -0.829 13.2 121.9-128.1 167.8 3.1 74.9 25.5 10 13 A G - 0 0 0 -2,-0.3 3,-0.1 119,-0.2 121,-0.1 -0.824 59.6 -69.9 154.8 165.1 4.0 75.7 29.1 11 14 A V S > S- 0 0 5 119,-0.4 3,-1.5 -2,-0.2 5,-0.3 -0.153 75.9 -60.5 -69.8 176.4 6.9 76.6 31.2 12 15 A D T 3 S+ 0 0 36 1,-0.2 -1,-0.2 136,-0.1 136,-0.0 -0.238 125.1 16.3 -59.7 139.5 9.8 74.2 31.9 13 16 A R T 3 S+ 0 0 61 -3,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.595 81.8 125.1 73.0 14.6 8.4 71.1 33.8 14 17 A A S < S- 0 0 2 -3,-1.5 -2,-0.1 1,-0.1 -1,-0.1 0.650 88.0 -99.9 -74.0 -14.3 4.8 71.6 33.0 15 18 A G S > S+ 0 0 18 -4,-0.2 4,-2.8 -5,-0.1 5,-0.3 0.545 77.0 139.7 104.5 12.6 4.5 68.1 31.5 16 19 A K H > S+ 0 0 11 -5,-0.3 4,-2.3 1,-0.2 5,-0.2 0.918 74.4 41.9 -55.6 -47.7 4.7 69.1 27.8 17 20 A S H > S+ 0 0 52 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.923 115.9 49.0 -70.1 -41.6 6.9 66.2 26.7 18 21 A T H > S+ 0 0 43 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.948 116.0 43.4 -63.2 -44.6 5.1 63.6 28.7 19 22 A Q H X S+ 0 0 7 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.858 111.2 53.9 -72.4 -32.7 1.7 64.8 27.4 20 23 A S H X S+ 0 0 1 -4,-2.3 4,-2.2 -5,-0.3 5,-0.2 0.955 111.4 46.1 -67.5 -41.9 2.9 65.1 23.8 21 24 A R H X S+ 0 0 134 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.921 115.1 46.1 -62.0 -45.9 4.1 61.5 23.8 22 25 A K H X S+ 0 0 39 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.820 109.9 55.1 -65.1 -35.8 0.9 60.2 25.5 23 26 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.938 108.7 45.8 -64.9 -48.9 -1.3 62.2 23.1 24 27 A V H X S+ 0 0 21 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.936 113.5 51.5 -57.6 -42.1 0.3 60.7 20.0 25 28 A E H X S+ 0 0 127 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.919 112.6 44.4 -59.2 -47.9 0.1 57.2 21.5 26 29 A A H X S+ 0 0 20 -4,-2.4 4,-1.1 2,-0.2 -1,-0.2 0.877 112.8 50.5 -66.2 -40.6 -3.6 57.6 22.3 27 30 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.6 2,-0.2 3,-0.6 0.937 111.8 47.8 -64.2 -43.8 -4.5 59.1 19.0 28 31 A C H ><5S+ 0 0 60 -4,-2.6 3,-1.7 -5,-0.3 -2,-0.2 0.901 109.0 53.8 -63.6 -35.8 -2.8 56.3 17.1 29 32 A A H 3<5S+ 0 0 90 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.747 105.9 54.4 -70.2 -25.0 -4.5 53.7 19.2 30 33 A A T <<5S- 0 0 58 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.142 128.5 -96.5 -93.5 18.8 -7.8 55.3 18.3 31 34 A G T < 5S+ 0 0 70 -3,-1.7 -3,-0.2 1,-0.3 2,-0.2 0.483 81.2 132.4 87.9 -2.6 -7.1 55.0 14.6 32 35 A H < - 0 0 47 -5,-2.6 2,-0.7 -6,-0.2 -1,-0.3 -0.542 59.5-126.9 -80.1 154.5 -5.8 58.5 13.8 33 36 A R + 0 0 143 54,-0.4 56,-2.6 -2,-0.2 2,-0.3 -0.920 50.0 156.9 -91.4 111.0 -2.6 59.0 11.9 34 37 A A E -c 89 0A 8 -2,-0.7 2,-0.3 54,-0.2 56,-0.2 -0.994 21.8-170.7-139.5 146.3 -0.6 61.2 14.3 35 38 A E E -c 90 0A 78 54,-2.2 56,-2.6 -2,-0.3 2,-0.4 -0.956 20.9-120.5-138.1 152.4 3.1 61.9 14.7 36 39 A L E +c 91 0A 56 -2,-0.3 2,-0.3 54,-0.2 56,-0.2 -0.774 27.4 174.8 -96.0 136.9 5.2 63.8 17.3 37 40 A L E -c 92 0A 19 54,-2.7 56,-2.5 -2,-0.4 2,-0.3 -0.868 8.6-166.2-128.4 157.4 7.4 66.8 16.6 38 41 A R E -c 93 0A 86 -2,-0.3 56,-0.2 54,-0.2 57,-0.1 -0.994 16.5-108.0-146.1 150.8 9.4 68.9 19.0 39 42 A F S S+ 0 0 9 54,-2.5 2,-0.2 -2,-0.3 30,-0.0 -0.993 100.0 39.8-125.4 142.9 11.2 72.3 19.1 40 43 A P S S- 0 0 20 0, 0.0 2,-1.1 0, 0.0 -1,-0.1 0.529 80.7-155.2 -67.2 152.5 14.0 72.8 19.2 41 44 A E > - 0 0 26 -2,-0.2 3,-0.9 1,-0.1 6,-0.2 -0.874 11.8-169.8 -93.8 97.1 14.6 69.9 16.8 42 45 A R T 3 + 0 0 89 -2,-1.1 9,-0.1 1,-0.2 -1,-0.1 0.411 66.2 79.6 -76.4 1.4 18.2 69.2 18.0 43 46 A S T 3 S+ 0 0 85 4,-0.1 -1,-0.2 5,-0.1 2,-0.1 0.697 79.0 77.2 -82.4 -21.5 19.1 66.8 15.2 44 47 A T S <> S- 0 0 26 -3,-0.9 4,-2.5 1,-0.1 5,-0.2 -0.349 96.9-101.1 -82.0 171.2 19.8 69.5 12.5 45 48 A E H > S+ 0 0 170 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.917 127.7 44.0 -55.0 -46.8 22.9 71.6 12.2 46 49 A I H > S+ 0 0 38 1,-0.2 4,-2.4 2,-0.2 3,-0.3 0.921 110.3 55.5 -64.0 -46.8 21.0 74.5 13.7 47 50 A G H > S+ 0 0 0 1,-0.2 4,-2.3 -6,-0.2 -2,-0.2 0.856 104.4 54.6 -56.8 -34.5 19.5 72.2 16.3 48 51 A K H X S+ 0 0 143 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.877 107.3 48.9 -68.6 -35.9 23.0 71.2 17.4 49 52 A L H X S+ 0 0 96 -4,-1.3 4,-2.3 -3,-0.3 -2,-0.2 0.918 112.2 50.2 -66.0 -40.5 24.1 74.8 17.9 50 53 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.898 109.5 50.1 -62.2 -41.3 20.9 75.3 20.0 51 54 A S H X S+ 0 0 20 -4,-2.3 4,-1.8 2,-0.2 6,-0.2 0.931 109.6 50.0 -66.6 -42.7 21.6 72.2 22.1 52 55 A S H <>S+ 0 0 36 -4,-2.3 5,-2.3 1,-0.2 6,-1.2 0.941 112.6 49.5 -61.6 -40.8 25.2 73.3 22.8 53 56 A Y H ><5S+ 0 0 6 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.922 109.7 48.9 -61.3 -50.0 23.8 76.7 23.8 54 57 A L H 3<5S+ 0 0 13 -4,-2.6 93,-3.0 1,-0.3 -1,-0.2 0.802 111.1 51.5 -62.0 -29.3 21.1 75.3 26.1 55 58 A Q T 3<5S- 0 0 68 -4,-1.8 -1,-0.3 91,-0.2 -2,-0.2 0.378 112.9-119.6 -87.4 0.7 23.7 73.0 27.8 56 59 A K T < 5S+ 0 0 126 -3,-1.5 -3,-0.2 -4,-0.3 -2,-0.1 0.700 82.4 121.7 67.0 21.1 26.0 76.0 28.4 57 60 A K S - 0 0 109 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.357 38.6-119.9 -57.7 136.5 24.5 86.4 21.3 62 65 A D H > S+ 0 0 63 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.757 109.6 44.7 -55.4 -40.7 20.8 86.7 22.4 63 66 A H H > S+ 0 0 77 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.895 113.3 52.1 -70.2 -42.4 19.4 88.0 19.1 64 67 A S H > S+ 0 0 53 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.937 109.8 47.6 -57.9 -46.8 21.4 85.4 17.1 65 68 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.894 109.0 54.8 -65.5 -39.8 20.1 82.5 19.3 66 69 A H H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.936 110.5 46.2 -54.7 -44.5 16.5 83.8 19.0 67 70 A L H X S+ 0 0 82 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.882 109.5 53.8 -70.4 -32.1 16.8 83.8 15.2 68 71 A L H X S+ 0 0 37 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.917 106.2 53.2 -67.5 -39.4 18.4 80.3 15.2 69 72 A F H X S+ 0 0 23 -4,-2.4 4,-0.9 1,-0.2 -1,-0.2 0.909 113.1 44.0 -59.5 -41.9 15.4 79.0 17.2 70 73 A S H >X S+ 0 0 3 -4,-1.8 4,-2.5 2,-0.2 3,-0.8 0.927 110.6 53.4 -70.3 -39.0 13.0 80.4 14.6 71 74 A A H 3X S+ 0 0 37 -4,-2.7 4,-2.2 1,-0.3 -1,-0.2 0.873 102.9 59.7 -63.0 -32.1 15.1 79.1 11.7 72 75 A N H 3< S+ 0 0 0 -4,-2.2 4,-0.4 1,-0.2 -1,-0.3 0.749 107.4 45.7 -65.9 -29.7 14.9 75.7 13.3 73 76 A R H X< S+ 0 0 5 -4,-0.9 3,-1.7 -3,-0.8 4,-0.4 0.924 110.8 51.9 -75.2 -50.3 11.1 75.9 13.0 74 77 A W H >< S+ 0 0 95 -4,-2.5 3,-1.6 1,-0.3 -2,-0.2 0.862 100.4 62.1 -54.5 -35.9 11.2 77.1 9.4 75 78 A E T 3< S+ 0 0 73 -4,-2.2 4,-0.3 1,-0.3 -1,-0.3 0.767 106.3 47.7 -63.8 -20.9 13.5 74.3 8.3 76 79 A Q T <> S+ 0 0 32 -3,-1.7 4,-2.7 -4,-0.4 -1,-0.3 0.430 85.7 94.0 -96.3 -1.3 10.7 71.9 9.3 77 80 A V H <> S+ 0 0 9 -3,-1.6 4,-2.7 -4,-0.4 5,-0.3 0.946 81.1 51.9 -63.1 -44.4 7.9 73.8 7.5 78 81 A P H > S+ 0 0 92 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.959 114.1 46.2 -56.2 -41.5 8.0 71.8 4.2 79 82 A L H > S+ 0 0 63 -4,-0.3 4,-3.0 1,-0.2 5,-0.2 0.888 111.8 50.7 -64.7 -46.7 7.7 68.6 6.3 80 83 A I H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.914 113.0 45.3 -58.4 -45.1 4.9 70.0 8.4 81 84 A K H X S+ 0 0 118 -4,-2.7 4,-2.4 -5,-0.2 -2,-0.2 0.926 113.0 51.2 -69.1 -37.1 2.8 71.1 5.4 82 85 A E H X S+ 0 0 108 -4,-2.6 4,-1.5 -5,-0.3 -2,-0.2 0.978 112.7 45.0 -63.7 -52.8 3.4 67.8 3.7 83 86 A K H ><>S+ 0 0 44 -4,-3.0 5,-2.5 1,-0.2 3,-0.6 0.912 113.5 48.0 -56.8 -48.8 2.3 65.7 6.6 84 87 A L H ><5S+ 0 0 3 -4,-2.4 -81,-2.2 1,-0.2 3,-1.9 0.925 109.7 54.4 -59.8 -37.9 -0.8 67.8 7.4 85 88 A S H 3<5S+ 0 0 86 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.790 104.7 54.8 -67.4 -25.3 -1.7 67.6 3.7 86 89 A Q T <<5S- 0 0 92 -4,-1.5 -1,-0.3 -3,-0.6 -2,-0.2 0.321 126.0-100.2 -85.3 -2.4 -1.5 63.9 3.8 87 90 A G T < 5S+ 0 0 19 -3,-1.9 2,-0.6 1,-0.3 -54,-0.4 0.581 76.4 140.9 96.1 9.4 -4.0 63.7 6.7 88 91 A V < - 0 0 2 -5,-2.5 -85,-0.3 -6,-0.2 2,-0.3 -0.820 45.6-141.0 -90.4 122.3 -1.4 63.3 9.5 89 92 A T E - c 0 34A 3 -56,-2.6 -54,-2.2 -2,-0.6 2,-0.5 -0.626 17.4-147.0 -78.5 135.1 -2.2 65.2 12.7 90 93 A L E -ac 5 35A 2 -86,-2.7 -84,-3.0 -2,-0.3 2,-0.6 -0.938 8.3-159.2-113.2 129.5 1.0 66.6 14.2 91 94 A V E -ac 6 36A 0 -56,-2.6 -54,-2.7 -2,-0.5 2,-0.5 -0.960 17.0-161.1-104.0 114.8 1.5 67.0 17.9 92 95 A V E -ac 7 37A 0 -86,-3.2 -84,-3.0 -2,-0.6 2,-1.0 -0.920 14.6-148.9-111.9 123.3 4.2 69.6 18.6 93 96 A D E S-ac 8 38A 17 -56,-2.5 -54,-2.5 -2,-0.5 -84,-0.1 -0.780 78.6 -15.7 -92.1 96.1 6.1 69.9 21.9 94 97 A R S S+ 0 0 35 -86,-2.3 2,-0.2 -2,-1.0 -55,-0.1 0.449 73.6 175.1 77.7 145.0 6.9 73.6 22.1 95 98 A Y >> - 0 0 1 -57,-0.1 4,-1.4 -88,-0.1 3,-0.6 -0.633 55.8 -37.2-149.1-143.8 6.6 76.0 19.1 96 99 A A H 3> S+ 0 0 0 1,-0.2 4,-2.3 -2,-0.2 5,-0.2 0.748 125.0 65.6 -64.6 -25.5 6.9 79.7 18.3 97 100 A F H 3> S+ 0 0 0 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.942 101.8 47.3 -64.9 -43.9 5.3 80.7 21.6 98 101 A S H <> S+ 0 0 10 -3,-0.6 4,-2.5 1,-0.2 5,-0.3 0.908 109.6 56.9 -59.9 -41.3 8.2 79.3 23.7 99 102 A G H X S+ 0 0 7 -4,-1.4 4,-1.7 1,-0.2 5,-0.3 0.926 113.2 38.2 -55.3 -53.4 10.5 81.1 21.3 100 103 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.900 116.2 51.7 -66.3 -44.7 8.9 84.5 22.0 101 104 A A H X S+ 0 0 0 -4,-3.0 4,-0.5 -5,-0.2 59,-0.2 0.897 112.1 44.1 -65.1 -36.5 8.4 83.9 25.7 102 105 A F H >< S+ 0 0 17 -4,-2.5 3,-0.7 -5,-0.2 -1,-0.2 0.945 121.0 38.0 -75.3 -45.9 11.9 82.8 26.5 103 106 A T H >< S+ 0 0 2 -4,-1.7 3,-2.3 -5,-0.3 -2,-0.2 0.909 113.2 58.1 -70.0 -36.1 13.7 85.6 24.5 104 107 A G H 3< S+ 0 0 12 -4,-2.6 5,-0.2 1,-0.3 -1,-0.2 0.653 95.3 66.4 -67.6 -13.2 11.0 88.1 25.6 105 108 A A T << S+ 0 0 2 -3,-0.7 -1,-0.3 -4,-0.5 2,-0.2 0.461 87.1 88.5 -81.5 -8.8 12.0 87.3 29.2 106 109 A K S X S- 0 0 22 -3,-2.3 3,-0.9 1,-0.1 2,-0.1 -0.569 93.6 -88.4 -86.8 158.8 15.4 88.9 28.6 107 110 A E T 3 S+ 0 0 126 1,-0.2 -1,-0.1 -2,-0.2 3,-0.1 -0.397 106.2 12.4 -68.8 144.3 16.0 92.6 29.1 108 111 A N T 3 S+ 0 0 157 1,-0.2 2,-0.5 -4,-0.1 -1,-0.2 0.802 90.0 124.3 62.0 37.7 15.4 94.9 26.1 109 112 A F < - 0 0 21 -3,-0.9 -1,-0.2 -5,-0.2 2,-0.2 -0.962 49.3-149.8-125.0 111.2 13.6 92.4 24.0 110 113 A S > - 0 0 66 -2,-0.5 4,-2.3 1,-0.1 5,-0.2 -0.500 20.0-125.7 -78.1 148.8 10.1 93.6 22.8 111 114 A L H > S+ 0 0 49 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.893 111.6 56.4 -57.4 -40.9 7.4 91.1 22.2 112 115 A D H > S+ 0 0 105 2,-0.2 4,-1.5 1,-0.2 3,-0.2 0.952 107.6 45.3 -57.3 -51.2 7.0 92.6 18.8 113 116 A W H 4 S+ 0 0 93 1,-0.2 3,-0.2 2,-0.2 -1,-0.2 0.904 113.1 52.7 -60.4 -41.2 10.7 92.0 17.7 114 117 A C H < S+ 0 0 0 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.850 108.7 49.7 -64.8 -34.2 10.5 88.5 19.2 115 118 A K H >X S+ 0 0 47 -4,-2.3 3,-1.1 -3,-0.2 4,-0.6 0.835 91.1 79.5 -71.2 -31.6 7.4 87.6 17.2 116 119 A Q G >< S+ 0 0 91 -4,-1.5 3,-1.4 1,-0.3 -1,-0.2 0.791 85.2 54.7 -53.4 -47.9 8.6 88.7 13.7 117 120 A P G 34 S+ 0 0 32 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.883 111.6 47.0 -58.0 -32.6 10.8 85.8 12.6 118 121 A D G X4 S+ 0 0 0 -3,-1.1 3,-2.2 -4,-0.4 -2,-0.2 0.487 81.1 122.8 -89.2 -0.3 8.0 83.3 13.2 119 122 A V T << S+ 0 0 39 -3,-1.4 89,-0.2 -4,-0.6 90,-0.1 -0.381 76.5 24.0 -61.5 131.7 5.4 85.4 11.4 120 123 A G T 3 S+ 0 0 14 87,-3.0 -1,-0.3 1,-0.3 3,-0.1 0.315 85.6 137.0 94.5 -5.2 3.9 83.2 8.7 121 124 A L S < S- 0 0 0 -3,-2.2 86,-3.4 86,-0.3 -1,-0.3 -0.234 75.0 -70.8 -66.1 162.0 4.7 79.8 10.1 122 125 A P B -E 206 0B 3 0, 0.0 84,-0.2 0, 0.0 -1,-0.2 -0.256 58.3-124.2 -49.5 130.3 2.0 77.1 9.9 123 126 A K - 0 0 53 82,-2.4 82,-0.5 -3,-0.1 -118,-0.2 -0.690 21.9-119.6 -85.8 122.8 -0.7 78.3 12.4 124 127 A P - 0 0 4 0, 0.0 47,-0.4 0, 0.0 -118,-0.2 -0.354 7.6-147.8 -59.7 142.4 -1.7 75.7 15.0 125 128 A D S S+ 0 0 6 -120,-2.6 2,-0.3 1,-0.3 -119,-0.2 0.642 88.3 18.2 -79.3 -18.0 -5.3 74.6 15.0 126 129 A L E -b 6 0A 3 -121,-1.2 -119,-2.8 44,-0.1 2,-0.5 -0.961 63.7-164.5-154.1 128.0 -5.1 74.2 18.8 127 130 A V E -bd 7 172A 0 44,-2.8 46,-2.7 -2,-0.3 2,-0.5 -0.959 12.1-160.7-119.5 109.6 -2.6 75.5 21.4 128 131 A L E -bd 8 173A 0 -121,-3.2 -119,-3.1 -2,-0.5 2,-0.7 -0.787 1.4-159.1 -90.8 129.4 -2.7 73.8 24.7 129 132 A F E -bd 9 174A 3 44,-3.1 46,-2.8 -2,-0.5 2,-1.2 -0.937 9.1-147.4-112.5 112.0 -1.2 75.7 27.6 130 133 A L E - d 0 175A 2 -121,-2.8 -119,-0.4 -2,-0.7 2,-0.4 -0.686 20.0-159.1 -82.6 98.4 -0.3 73.4 30.5 131 134 A Q E + d 0 176A 74 44,-2.5 46,-2.2 -2,-1.2 47,-0.4 -0.622 25.7 147.1 -84.8 135.3 -0.8 75.7 33.5 132 135 A L - 0 0 16 -2,-0.4 -121,-0.1 45,-0.2 2,-0.1 -0.970 53.2 -95.6-159.6 144.8 0.9 74.8 36.8 133 136 A Q > - 0 0 135 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.429 33.6-125.5 -64.4 143.7 2.2 77.0 39.6 134 137 A L H > S+ 0 0 47 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.881 110.3 57.3 -57.2 -35.2 5.9 77.7 39.2 135 138 A A H >> S+ 0 0 72 1,-0.2 4,-2.0 2,-0.2 3,-0.5 0.966 108.6 43.0 -60.7 -52.8 6.5 76.3 42.7 136 139 A D H 34 S+ 0 0 84 1,-0.3 -1,-0.2 2,-0.2 -2,-0.2 0.869 111.5 56.1 -61.7 -34.2 4.9 73.0 42.0 137 140 A A H >< S+ 0 0 4 -4,-2.5 3,-0.9 1,-0.2 -1,-0.3 0.847 108.2 48.2 -64.2 -33.2 6.7 72.9 38.7 138 141 A A H << S+ 0 0 34 -4,-1.8 -2,-0.2 -3,-0.5 -1,-0.2 0.850 103.9 60.2 -74.8 -33.3 9.9 73.3 40.6 139 142 A K T 3< S+ 0 0 77 -4,-2.0 2,-2.2 1,-0.2 -1,-0.2 0.331 73.5 99.8 -75.5 3.7 8.9 70.5 43.0 140 143 A R S < S- 0 0 96 -3,-0.9 2,-0.2 -5,-0.2 -1,-0.2 -0.598 119.4 -67.1 -87.3 66.9 8.8 68.2 40.0 141 144 A G S S- 0 0 58 -2,-2.2 2,-0.3 2,-0.0 -1,-0.1 -0.533 88.9 -50.8 81.5-142.7 12.1 67.2 41.3 142 145 A A - 0 0 84 -2,-0.2 -3,-0.1 -3,-0.1 -4,-0.0 -0.820 61.2 -76.2-129.5 166.5 14.8 69.9 41.1 143 146 A F - 0 0 91 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.185 45.0-138.3 -55.9 149.3 16.2 72.4 38.6 144 147 A G - 0 0 42 2,-0.1 -1,-0.1 3,-0.1 5,-0.0 -0.335 25.7-102.1 -97.4-175.6 18.6 70.9 36.1 145 148 A H S S+ 0 0 95 -2,-0.1 2,-0.2 3,-0.0 3,-0.1 0.181 81.3 115.2 -96.0 15.4 21.9 72.5 34.9 146 149 A E S > S- 0 0 60 1,-0.1 3,-1.8 2,-0.0 -91,-0.2 -0.475 77.7 -83.1 -87.0 156.4 20.5 73.8 31.5 147 150 A R T 3 S+ 0 0 37 -93,-3.0 -1,-0.1 1,-0.2 -3,-0.1 -0.187 113.8 22.0 -50.0 144.8 20.1 77.4 30.6 148 151 A Y T 3 S+ 0 0 24 1,-0.1 2,-2.3 -3,-0.1 -1,-0.2 0.358 81.4 134.9 76.7 -4.4 17.0 79.3 31.9 149 152 A E < + 0 0 51 -3,-1.8 2,-0.3 4,-0.1 -1,-0.1 -0.321 42.9 95.1 -73.7 55.7 16.6 76.7 34.6 150 153 A N S > S- 0 0 76 -2,-2.3 4,-2.5 1,-0.1 5,-0.2 -0.985 78.0-116.5-143.9 154.0 15.9 79.3 37.4 151 154 A G H > S+ 0 0 42 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.803 107.1 51.2 -59.8 -39.3 12.8 80.8 39.1 152 155 A A H > S+ 0 0 73 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.909 114.0 45.1 -70.7 -36.4 13.2 84.5 38.2 153 156 A F H > S+ 0 0 30 2,-0.2 4,-2.4 1,-0.2 3,-0.3 0.942 111.2 52.8 -71.3 -41.9 13.7 83.7 34.5 154 157 A Q H X S+ 0 0 5 -4,-2.5 4,-2.6 1,-0.3 5,-0.2 0.894 107.4 53.4 -57.8 -41.3 10.8 81.2 34.5 155 158 A E H X S+ 0 0 91 -4,-2.0 4,-1.8 1,-0.2 -1,-0.3 0.905 109.1 47.5 -62.9 -38.1 8.5 83.8 36.0 156 159 A R H X S+ 0 0 94 -4,-1.5 4,-1.6 -3,-0.3 -1,-0.2 0.916 111.4 51.2 -69.9 -36.2 9.3 86.4 33.3 157 160 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.899 107.7 53.2 -62.4 -44.7 8.8 83.8 30.6 158 161 A L H X S+ 0 0 25 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.925 105.5 53.7 -58.3 -40.9 5.4 82.9 32.1 159 162 A R H X S+ 0 0 118 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.896 107.8 51.0 -60.1 -39.6 4.4 86.6 32.0 160 163 A C H X S+ 0 0 17 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.904 105.2 56.1 -65.2 -42.3 5.2 86.7 28.3 161 164 A F H X S+ 0 0 0 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.910 105.2 52.4 -55.6 -42.8 3.1 83.6 27.7 162 165 A H H < S+ 0 0 55 -4,-2.0 4,-0.4 1,-0.2 3,-0.3 0.906 106.6 53.3 -63.9 -34.1 0.1 85.4 29.2 163 166 A Q H >< S+ 0 0 91 -4,-1.7 3,-1.4 1,-0.2 4,-0.3 0.912 108.0 50.8 -63.8 -40.0 0.7 88.3 26.8 164 167 A L H >< S+ 0 0 4 -4,-2.0 3,-1.1 1,-0.3 -1,-0.2 0.782 100.0 64.7 -67.3 -26.3 0.6 85.9 23.9 165 168 A M T 3< S+ 0 0 34 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.612 85.2 72.2 -76.0 -7.1 -2.7 84.4 25.1 166 169 A K T < S+ 0 0 134 -3,-1.4 2,-1.0 -4,-0.4 -1,-0.2 0.726 72.1 104.9 -75.1 -20.4 -4.4 87.7 24.6 167 170 A D X - 0 0 35 -3,-1.1 3,-1.5 -4,-0.3 5,-0.2 -0.474 52.6-172.7 -66.6 100.4 -4.1 86.9 20.9 168 171 A T T 3 S+ 0 0 136 -2,-1.0 -1,-0.2 1,-0.3 4,-0.1 0.569 72.8 81.2 -75.5 -5.6 -7.7 85.9 19.9 169 172 A T T 3 S+ 0 0 78 2,-0.1 2,-0.4 -3,-0.0 -1,-0.3 0.660 88.6 71.3 -71.7 -8.3 -6.6 84.8 16.4 170 173 A L S < S- 0 0 12 -3,-1.5 2,-1.7 -5,-0.1 -45,-0.1 -0.844 84.8-124.5-116.9 145.9 -5.4 81.6 18.1 171 174 A N + 0 0 63 -47,-0.4 -44,-2.8 -2,-0.4 2,-0.4 -0.564 40.8 178.9 -85.2 77.0 -7.3 78.6 19.6 172 175 A W E -d 127 0A 33 -2,-1.7 2,-0.4 -46,-0.2 -44,-0.2 -0.656 9.4-173.5 -80.7 135.8 -5.8 78.6 23.0 173 176 A K E -d 128 0A 88 -46,-2.7 -44,-3.1 -2,-0.4 2,-0.4 -0.984 17.2-139.4-131.7 124.9 -7.0 76.1 25.6 174 177 A M E -d 129 0A 81 -2,-0.4 2,-0.4 -46,-0.2 -44,-0.2 -0.612 17.4-163.2 -81.2 138.7 -5.9 76.1 29.2 175 178 A V E -d 130 0A 3 -46,-2.8 -44,-2.5 -2,-0.4 2,-1.3 -0.964 22.7-127.9-123.7 132.8 -5.1 72.8 30.8 176 179 A D E > +d 131 0A 75 -2,-0.4 3,-0.9 1,-0.2 -44,-0.1 -0.696 30.6 178.9 -82.7 93.9 -4.8 72.2 34.5 177 180 A A T 3 + 0 0 2 -46,-2.2 -1,-0.2 -2,-1.3 -45,-0.2 0.289 63.0 83.1 -80.9 6.9 -1.4 70.5 34.5 178 181 A S T 3 S+ 0 0 65 -47,-0.4 -1,-0.2 6,-0.0 3,-0.1 0.596 76.3 88.4 -83.3 -12.0 -1.3 70.1 38.3 179 182 A K S < S- 0 0 82 -3,-0.9 0, 0.0 1,-0.2 0, 0.0 -0.074 94.8 -66.5 -76.4-175.2 -3.4 66.9 38.1 180 183 A S > - 0 0 74 1,-0.1 4,-2.7 4,-0.0 5,-0.3 -0.256 48.4-106.8 -67.0 165.2 -2.1 63.4 37.6 181 184 A I H > S+ 0 0 94 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.902 121.9 45.6 -58.4 -45.2 -0.4 62.3 34.4 182 185 A E H > S+ 0 0 113 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.882 112.7 49.5 -68.1 -34.5 -3.5 60.3 33.4 183 186 A A H > S+ 0 0 35 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.906 112.6 46.6 -70.5 -40.5 -6.0 63.0 34.3 184 187 A V H X S+ 0 0 4 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.899 111.3 54.2 -61.4 -44.1 -4.1 65.7 32.4 185 188 A H H X S+ 0 0 15 -4,-2.1 4,-2.9 -5,-0.3 -2,-0.2 0.923 105.6 50.9 -57.5 -45.1 -3.8 63.3 29.5 186 189 A E H X S+ 0 0 83 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.932 110.1 50.5 -63.0 -40.0 -7.6 62.7 29.3 187 190 A D H X S+ 0 0 60 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.941 114.4 43.9 -59.0 -45.0 -8.3 66.4 29.3 188 191 A I H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.877 111.3 54.4 -67.3 -38.5 -5.8 67.0 26.5 189 192 A R H X S+ 0 0 59 -4,-2.9 4,-2.6 2,-0.2 -1,-0.2 0.912 108.3 47.9 -64.7 -43.4 -7.0 63.9 24.5 190 193 A V H X S+ 0 0 77 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.944 112.7 48.3 -66.3 -40.1 -10.6 65.1 24.5 191 194 A L H X S+ 0 0 51 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.908 112.8 49.6 -64.1 -39.2 -9.7 68.6 23.4 192 195 A S H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.903 106.5 53.5 -67.4 -42.3 -7.4 67.2 20.6 193 196 A E H X S+ 0 0 58 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.925 109.9 50.3 -55.9 -42.3 -10.1 64.8 19.3 194 197 A D H X>S+ 0 0 96 -4,-2.0 4,-2.2 1,-0.2 5,-0.6 0.947 111.2 47.4 -65.2 -42.0 -12.4 67.8 19.0 195 198 A A H X>S+ 0 0 3 -4,-2.3 4,-1.3 2,-0.2 5,-0.7 0.903 110.9 51.1 -64.7 -39.4 -9.8 69.9 17.1 196 199 A I H <5S+ 0 0 20 -4,-2.6 4,-0.3 1,-0.2 -1,-0.2 0.936 116.8 41.7 -64.3 -40.6 -9.0 67.0 14.7 197 200 A A H <5S+ 0 0 57 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.713 134.1 12.3 -76.6 -31.2 -12.7 66.6 14.0 198 201 A T H ><5S+ 0 0 68 -4,-2.2 3,-0.9 -5,-0.1 -3,-0.2 0.676 115.3 62.0-123.8 -30.5 -13.8 70.2 13.7 199 202 A A G >< -E 122 0B 101 3,-0.3 3,-1.1 -84,-0.2 2,-0.2 -0.957 35.1-111.7-119.1 132.4 -0.5 81.4 8.9 207 210 A L T 3 S- 0 0 0 -86,-3.4 -87,-3.0 -2,-0.4 -86,-0.3 -0.442 88.8 -7.6 -68.0 131.4 0.8 82.4 12.3 208 211 A W T 3 0 0 32 -2,-0.2 -1,-0.2 -89,-0.2 -89,-0.1 0.784 360.0 360.0 60.0 27.0 0.6 86.1 13.3 209 212 A K < 0 0 180 -3,-1.1 -3,-0.3 -90,-0.1 -1,-0.2 -0.986 360.0 360.0-150.2 360.0 -0.6 87.3 9.9