==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 12-JAN-03 1NMZ . COMPND 2 MOLECULE: SIMILAR TO THYMIDYLATE KINASE (DTMP KINASE); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.OSTERMANN,D.SEGURA-PENA,C.MEIER,T.VEIT,M.MONNERJAHN,M.KONR . 209 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9785.0 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 . 3 1.4 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 . 19 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 11.0 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 1 1 1 0 0 1 1 1 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 0 252 0, 0.0 200,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 115.0 -8.9 65.8 4.9 2 5 A R - 0 0 45 198,-0.3 83,-0.2 1,-0.1 82,-0.1 -0.302 360.0-116.3 -73.2 161.7 -5.9 67.6 6.5 3 6 A G - 0 0 2 81,-2.2 2,-0.3 85,-0.3 86,-0.2 -0.260 32.5-105.2 -83.4 170.0 -4.5 66.8 9.9 4 7 A A - 0 0 0 83,-0.2 86,-2.8 188,-0.0 2,-0.7 -0.742 16.6-135.9 -94.1 153.5 -4.5 69.2 12.8 5 8 A L E -a 90 0A 0 -2,-0.3 120,-2.4 118,-0.2 121,-1.4 -0.932 29.6-178.7-109.0 105.2 -1.5 71.2 14.1 6 9 A I E -ab 91 126A 0 84,-3.0 86,-3.0 -2,-0.7 2,-0.4 -0.961 6.6-164.4-111.7 128.2 -1.6 71.0 17.9 7 10 A V E -ab 92 127A 0 119,-2.6 121,-3.2 -2,-0.5 2,-0.5 -0.908 8.5-153.4-112.1 141.3 1.0 72.7 20.0 8 11 A L E +ab 93 128A 0 84,-3.2 86,-2.3 -2,-0.4 2,-0.3 -0.949 23.9 170.3-109.7 124.5 1.8 72.1 23.7 9 12 A E E + b 0 129A 0 119,-2.9 121,-2.7 -2,-0.5 2,-0.3 -0.832 12.1 119.3-125.6 168.6 3.3 75.1 25.6 10 13 A G - 0 0 0 -2,-0.3 3,-0.1 119,-0.2 121,-0.1 -0.841 60.4 -64.8 156.1 170.6 4.0 76.0 29.2 11 14 A V S > S- 0 0 2 119,-0.4 3,-1.6 -2,-0.3 5,-0.3 -0.249 76.5 -61.8 -69.3 172.6 6.9 76.8 31.4 12 15 A D T 3 S+ 0 0 21 1,-0.2 -1,-0.2 2,-0.1 125,-0.0 -0.151 123.3 14.7 -59.0 140.3 9.8 74.4 32.2 13 16 A R T 3 S+ 0 0 56 -3,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.594 82.8 126.1 70.8 14.9 8.6 71.2 33.9 14 17 A A S < S- 0 0 2 -3,-1.6 -2,-0.1 1,-0.1 -1,-0.1 0.642 87.4 -99.6 -72.6 -14.1 4.9 71.8 33.2 15 18 A G S > S+ 0 0 19 -4,-0.2 4,-2.7 122,-0.1 5,-0.3 0.565 76.0 140.6 106.0 11.8 4.6 68.3 31.6 16 19 A K H > S+ 0 0 11 -5,-0.3 4,-2.3 1,-0.2 5,-0.2 0.883 73.5 42.1 -55.3 -48.0 4.8 69.2 27.9 17 20 A S H > S+ 0 0 52 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.940 115.3 48.5 -71.5 -42.6 7.0 66.3 26.8 18 21 A T H > S+ 0 0 45 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.939 116.3 44.7 -61.8 -45.0 5.2 63.7 28.8 19 22 A Q H X S+ 0 0 7 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.865 111.2 52.7 -70.6 -31.6 1.8 64.9 27.6 20 23 A S H X S+ 0 0 1 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.948 111.3 46.4 -70.2 -42.4 3.0 65.2 23.9 21 24 A R H X S+ 0 0 133 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.936 114.7 47.1 -61.3 -47.3 4.2 61.6 23.9 22 25 A K H X S+ 0 0 39 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.853 109.7 54.4 -64.3 -35.5 1.0 60.3 25.6 23 26 A L H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.925 108.3 46.9 -64.2 -50.0 -1.2 62.3 23.2 24 27 A V H X S+ 0 0 21 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.954 113.1 50.8 -59.5 -40.9 0.4 60.9 20.0 25 28 A E H X S+ 0 0 131 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.915 113.1 44.5 -60.5 -46.5 0.1 57.4 21.5 26 29 A A H X S+ 0 0 19 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.885 112.5 51.4 -68.3 -39.9 -3.6 57.8 22.4 27 30 A L H <>S+ 0 0 0 -4,-2.9 5,-2.6 1,-0.2 3,-0.5 0.934 112.4 45.6 -63.7 -43.4 -4.5 59.4 19.1 28 31 A C H ><5S+ 0 0 59 -4,-2.5 3,-1.6 -5,-0.3 -1,-0.2 0.879 109.1 55.4 -66.9 -34.1 -2.8 56.6 17.1 29 32 A A H 3<5S+ 0 0 91 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.767 105.0 55.2 -68.5 -23.9 -4.5 54.0 19.3 30 33 A A T 3<5S- 0 0 59 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.134 128.8 -97.8 -94.0 19.5 -7.8 55.6 18.4 31 34 A G T < 5S+ 0 0 70 -3,-1.6 -3,-0.2 1,-0.3 2,-0.2 0.544 80.7 133.9 80.7 2.5 -7.1 55.1 14.7 32 35 A H < - 0 0 51 -5,-2.6 2,-0.8 -6,-0.2 -1,-0.3 -0.522 59.6-125.2 -76.7 152.6 -5.7 58.6 13.9 33 36 A R + 0 0 143 54,-0.4 56,-3.0 -2,-0.2 2,-0.3 -0.918 50.9 157.8 -90.3 112.9 -2.6 59.2 11.9 34 37 A A E -c 89 0A 7 -2,-0.8 2,-0.3 54,-0.2 56,-0.2 -0.999 21.3-172.7-143.3 141.6 -0.6 61.4 14.4 35 38 A E E -c 90 0A 80 54,-2.6 56,-2.8 -2,-0.3 2,-0.4 -0.958 21.3-119.9-136.0 155.2 3.1 62.1 14.8 36 39 A L E +c 91 0A 53 -2,-0.3 2,-0.3 54,-0.2 56,-0.2 -0.798 27.2 173.4 -93.2 135.8 5.3 64.0 17.4 37 40 A L E -c 92 0A 19 54,-2.8 56,-2.3 -2,-0.4 2,-0.3 -0.837 9.4-166.6-128.2 156.6 7.5 67.0 16.6 38 41 A R E -c 93 0A 84 -2,-0.3 56,-0.2 54,-0.2 57,-0.1 -0.993 16.8-108.6-141.5 157.8 9.4 69.2 19.1 39 42 A F S S+ 0 0 10 54,-2.5 2,-0.1 -2,-0.3 30,-0.0 -0.998 100.6 40.0-132.3 138.2 11.3 72.5 19.2 40 43 A P S S- 0 0 19 0, 0.0 2,-0.9 0, 0.0 -1,-0.2 0.540 81.5-158.5 -66.7 152.9 14.1 73.0 19.4 41 44 A E > - 0 0 26 -2,-0.1 3,-1.0 1,-0.1 6,-0.3 -0.879 8.4-169.9-101.4 96.2 14.7 70.1 17.0 42 45 A R T 3 + 0 0 86 -2,-0.9 9,-0.1 1,-0.2 -1,-0.1 0.486 65.3 82.2 -75.0 -1.2 18.3 69.3 17.9 43 46 A S T 3 S+ 0 0 79 4,-0.1 -1,-0.2 5,-0.1 2,-0.1 0.689 79.5 76.1 -79.4 -18.0 19.1 66.9 15.1 44 47 A T S <> S- 0 0 27 -3,-1.0 4,-3.1 1,-0.1 5,-0.2 -0.355 96.2-103.2 -86.8 171.8 19.8 69.6 12.5 45 48 A E H > S+ 0 0 167 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.936 126.3 45.1 -58.3 -43.5 22.9 71.8 12.2 46 49 A I H > S+ 0 0 40 1,-0.2 4,-2.1 2,-0.2 3,-0.3 0.919 110.7 53.4 -63.9 -47.3 21.0 74.7 13.7 47 50 A G H > S+ 0 0 0 -6,-0.3 4,-2.4 1,-0.2 -2,-0.2 0.880 104.3 56.7 -60.1 -32.2 19.5 72.4 16.4 48 51 A K H X S+ 0 0 123 -4,-3.1 4,-2.1 1,-0.2 -1,-0.2 0.887 106.6 48.2 -67.2 -37.7 23.1 71.3 17.3 49 52 A L H X S+ 0 0 95 -4,-1.3 4,-2.2 -3,-0.3 -1,-0.2 0.895 112.4 50.6 -63.3 -40.1 24.2 74.9 17.9 50 53 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.898 108.6 50.6 -67.6 -37.3 21.0 75.5 20.0 51 54 A S H X S+ 0 0 19 -4,-2.4 4,-2.0 2,-0.2 6,-0.2 0.922 110.2 49.9 -66.7 -40.8 21.7 72.4 22.1 52 55 A S H <>S+ 0 0 35 -4,-2.1 5,-2.9 1,-0.2 6,-1.1 0.936 112.4 48.4 -63.7 -41.0 25.2 73.5 22.8 53 56 A Y H ><5S+ 0 0 7 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.928 110.1 49.9 -61.5 -50.4 23.9 76.9 23.8 54 57 A L H 3<5S+ 0 0 13 -4,-2.7 93,-3.0 1,-0.3 -1,-0.2 0.832 112.2 48.3 -59.0 -35.4 21.2 75.5 26.1 55 58 A Q T 3<5S- 0 0 68 -4,-2.0 -1,-0.3 91,-0.2 -2,-0.2 0.339 113.7-120.6 -84.2 -0.5 23.8 73.2 27.8 56 59 A K T < 5S+ 0 0 110 -3,-1.6 -3,-0.2 2,-0.2 -2,-0.1 0.776 79.1 126.1 64.1 29.8 26.2 76.2 28.2 57 60 A K S - 0 0 108 -2,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.285 38.0-117.9 -55.6 140.0 24.6 86.6 21.4 62 65 A D H > S+ 0 0 62 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.784 110.9 45.6 -58.5 -38.4 20.9 87.0 22.4 63 66 A H H > S+ 0 0 76 2,-0.2 4,-2.2 3,-0.1 -1,-0.2 0.918 113.5 51.0 -68.9 -51.1 19.5 88.3 19.1 64 67 A S H > S+ 0 0 52 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.961 110.7 47.6 -52.7 -46.2 21.4 85.6 17.2 65 68 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.883 108.6 55.2 -66.7 -34.8 20.1 82.7 19.3 66 69 A H H X S+ 0 0 0 -4,-1.6 4,-1.5 -5,-0.2 -1,-0.2 0.932 110.5 46.4 -59.1 -41.6 16.5 84.0 19.1 67 70 A L H X S+ 0 0 83 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.872 109.1 53.3 -70.7 -38.4 16.9 83.9 15.3 68 71 A L H X S+ 0 0 37 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.924 106.0 54.4 -61.8 -41.5 18.4 80.4 15.2 69 72 A F H X S+ 0 0 24 -4,-2.5 4,-0.8 1,-0.2 -2,-0.2 0.874 113.1 42.6 -56.9 -39.2 15.4 79.2 17.3 70 73 A S H >X S+ 0 0 3 -4,-1.5 4,-2.3 2,-0.2 3,-0.8 0.919 110.8 54.1 -74.5 -42.7 13.0 80.5 14.7 71 74 A A H 3X S+ 0 0 37 -4,-2.8 4,-2.5 1,-0.3 -2,-0.2 0.868 102.5 60.1 -57.5 -34.1 15.1 79.3 11.8 72 75 A N H 3< S+ 0 0 0 -4,-2.2 4,-0.4 1,-0.2 -1,-0.3 0.819 107.3 45.3 -66.1 -27.5 15.0 75.9 13.4 73 76 A R H X< S+ 0 0 4 -3,-0.8 3,-1.5 -4,-0.8 4,-0.3 0.941 110.6 52.3 -78.5 -46.0 11.2 76.0 13.1 74 77 A W H >< S+ 0 0 96 -4,-2.3 3,-1.9 1,-0.3 -2,-0.2 0.849 100.3 62.2 -60.1 -34.6 11.2 77.3 9.4 75 78 A E T 3< S+ 0 0 72 -4,-2.5 4,-0.3 1,-0.3 -1,-0.3 0.775 106.1 47.6 -63.9 -20.0 13.5 74.5 8.4 76 79 A Q T <> S+ 0 0 33 -3,-1.5 4,-2.5 -4,-0.4 -1,-0.3 0.400 85.9 94.1 -96.3 -0.2 10.7 72.0 9.4 77 80 A V H <> S+ 0 0 9 -3,-1.9 4,-3.0 -4,-0.3 5,-0.3 0.912 80.9 52.3 -64.4 -41.5 7.9 74.0 7.6 78 81 A P H > S+ 0 0 91 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.952 113.7 45.7 -59.9 -46.0 8.0 72.0 4.3 79 82 A L H > S+ 0 0 59 -4,-0.3 4,-3.2 1,-0.2 5,-0.2 0.870 112.1 50.6 -59.0 -48.3 7.7 68.7 6.4 80 83 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.935 112.7 45.5 -57.8 -49.6 4.9 70.1 8.5 81 84 A K H X S+ 0 0 115 -4,-3.0 4,-2.7 -5,-0.2 -2,-0.2 0.942 113.5 50.5 -64.3 -38.7 2.9 71.3 5.5 82 85 A E H X S+ 0 0 108 -4,-2.5 4,-1.6 -5,-0.3 -2,-0.2 0.965 112.5 45.9 -63.6 -52.1 3.5 68.0 3.8 83 86 A K H <>S+ 0 0 48 -4,-3.2 5,-2.4 1,-0.2 3,-0.4 0.903 113.6 47.2 -55.5 -50.6 2.4 65.9 6.7 84 87 A L H ><5S+ 0 0 2 -4,-2.4 -81,-2.2 1,-0.2 3,-2.1 0.935 109.6 54.1 -60.2 -40.7 -0.8 67.9 7.5 85 88 A S H 3<5S+ 0 0 88 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.797 104.7 56.1 -67.1 -23.4 -1.8 67.9 3.8 86 89 A Q T 3<5S- 0 0 91 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.417 125.8-101.6 -83.2 0.0 -1.5 64.1 3.9 87 90 A G T < 5S+ 0 0 21 -3,-2.1 2,-0.5 1,-0.3 -54,-0.4 0.557 76.4 140.2 90.7 15.2 -4.0 63.9 6.8 88 91 A V < - 0 0 0 -5,-2.4 -85,-0.3 -6,-0.2 2,-0.3 -0.828 46.3-139.5 -94.8 125.6 -1.4 63.4 9.6 89 92 A T E - c 0 34A 2 -56,-3.0 -54,-2.6 -2,-0.5 2,-0.5 -0.628 16.5-146.2 -80.5 141.7 -2.1 65.3 12.8 90 93 A L E -ac 5 35A 2 -86,-2.8 -84,-3.0 -2,-0.3 2,-0.6 -0.899 8.9-161.3-116.3 125.5 1.1 66.8 14.3 91 94 A V E -ac 6 36A 0 -56,-2.8 -54,-2.8 -2,-0.5 2,-0.5 -0.960 17.0-161.3-103.7 119.7 1.6 67.2 18.1 92 95 A V E -ac 7 37A 0 -86,-3.0 -84,-3.2 -2,-0.6 2,-1.0 -0.918 15.8-148.2-116.7 120.5 4.3 69.7 18.8 93 96 A D E S-ac 8 38A 17 -56,-2.3 -54,-2.5 -2,-0.5 -84,-0.1 -0.796 78.6 -17.1 -89.0 96.0 6.2 70.1 22.0 94 97 A R S S+ 0 0 41 -86,-2.3 2,-0.2 -2,-1.0 -85,-0.1 0.463 73.0 177.1 79.6 147.8 6.9 73.8 22.2 95 98 A Y >> - 0 0 1 -57,-0.1 4,-1.4 -88,-0.1 3,-0.7 -0.602 54.7 -39.1-151.3-147.6 6.7 76.2 19.2 96 99 A A H 3> S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.760 124.7 65.9 -64.9 -21.0 7.0 79.9 18.4 97 100 A F H 3> S+ 0 0 0 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.900 102.3 47.3 -64.2 -45.8 5.3 81.0 21.7 98 101 A S H <> S+ 0 0 10 -3,-0.7 4,-2.4 1,-0.2 5,-0.3 0.906 108.9 57.1 -59.5 -38.1 8.2 79.5 23.7 99 102 A G H X S+ 0 0 8 -4,-1.4 4,-1.5 1,-0.2 5,-0.3 0.898 112.9 38.4 -59.3 -48.5 10.5 81.3 21.3 100 103 A V H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.916 116.0 51.8 -70.3 -42.2 8.9 84.7 22.1 101 104 A A H < S+ 0 0 0 -4,-3.1 4,-0.5 1,-0.2 59,-0.2 0.822 111.3 45.8 -65.5 -37.4 8.4 84.1 25.8 102 105 A F H < S+ 0 0 16 -4,-2.4 3,-0.4 -5,-0.2 -1,-0.2 0.934 120.3 36.4 -74.3 -47.4 12.0 83.0 26.5 103 106 A T H >< S+ 0 0 3 -4,-1.5 3,-2.5 -5,-0.3 -2,-0.2 0.912 114.0 58.3 -71.3 -37.4 13.8 85.9 24.6 104 107 A G T 3< S+ 0 0 11 -4,-2.7 5,-0.2 1,-0.3 -1,-0.2 0.666 95.4 66.5 -63.7 -19.0 11.1 88.4 25.7 105 108 A A T 3 S+ 0 0 1 -4,-0.5 -1,-0.3 -3,-0.4 2,-0.2 0.519 87.6 85.2 -75.1 -14.6 12.0 87.5 29.2 106 109 A K S X S- 0 0 22 -3,-2.5 3,-0.9 1,-0.1 2,-0.0 -0.567 95.1 -89.1 -86.0 158.7 15.4 89.1 28.7 107 110 A E T 3 S+ 0 0 129 1,-0.2 -1,-0.1 -2,-0.2 3,-0.1 -0.346 105.5 14.6 -68.6 143.4 16.0 92.8 29.2 108 111 A N T 3 S+ 0 0 154 1,-0.2 2,-0.5 -4,-0.1 -1,-0.2 0.826 89.3 122.1 66.5 31.6 15.5 95.1 26.2 109 112 A F < - 0 0 22 -3,-0.9 -1,-0.2 -5,-0.2 2,-0.1 -0.937 51.1-149.1-124.2 107.5 13.6 92.6 24.0 110 113 A S > - 0 0 64 -2,-0.5 4,-2.3 1,-0.1 5,-0.2 -0.464 19.4-126.8 -73.4 148.4 10.2 93.8 22.9 111 114 A L H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.865 111.3 58.4 -59.3 -37.3 7.5 91.2 22.3 112 115 A D H > S+ 0 0 103 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.968 107.3 43.6 -56.9 -52.1 7.0 92.8 18.9 113 116 A W H 4 S+ 0 0 92 1,-0.2 3,-0.2 2,-0.2 -1,-0.2 0.907 113.3 53.5 -61.0 -41.5 10.6 92.2 17.8 114 117 A C H < S+ 0 0 0 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.851 107.8 50.2 -65.2 -35.0 10.6 88.7 19.2 115 118 A K H >X S+ 0 0 50 -4,-2.3 3,-1.1 1,-0.2 4,-0.5 0.836 91.2 80.0 -70.3 -33.4 7.4 87.7 17.3 116 119 A Q G >< S+ 0 0 90 -4,-1.4 3,-1.6 1,-0.3 -1,-0.2 0.806 84.1 54.7 -50.7 -47.0 8.6 88.9 13.8 117 120 A P G 34 S+ 0 0 32 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.863 112.0 46.9 -57.8 -34.0 10.9 86.0 12.7 118 121 A D G X4 S+ 0 0 0 -3,-1.1 3,-2.1 -4,-0.4 -2,-0.2 0.436 80.7 122.0 -87.4 -3.0 8.0 83.5 13.3 119 122 A V T << S+ 0 0 37 -3,-1.6 89,-0.2 -4,-0.5 90,-0.1 -0.457 77.0 25.5 -60.3 130.7 5.4 85.6 11.5 120 123 A G T 3 S+ 0 0 15 87,-2.9 -1,-0.3 1,-0.3 3,-0.1 0.336 86.0 137.2 97.3 -12.7 3.9 83.4 8.7 121 124 A L S < S- 0 0 0 -3,-2.1 86,-3.5 86,-0.3 -1,-0.3 -0.302 74.7 -73.1 -62.5 162.9 4.7 80.0 10.2 122 125 A P E -E 206 0B 4 0, 0.0 84,-0.3 0, 0.0 -1,-0.2 -0.280 57.6-123.1 -53.6 129.9 2.0 77.4 10.0 123 126 A K E -E 205 0B 53 82,-2.6 82,-0.5 -3,-0.1 -118,-0.2 -0.660 21.4-119.9 -81.9 125.5 -0.7 78.5 12.5 124 127 A P - 0 0 4 0, 0.0 47,-0.4 0, 0.0 -118,-0.2 -0.294 8.0-147.8 -62.5 140.2 -1.6 75.9 15.1 125 128 A D S S+ 0 0 20 -120,-2.4 2,-0.3 1,-0.3 -119,-0.2 0.658 88.6 17.6 -76.1 -22.5 -5.2 74.8 15.1 126 129 A L E -b 6 0A 2 -121,-1.4 -119,-2.6 2,-0.0 2,-0.5 -0.954 64.2-163.9-150.4 132.3 -5.0 74.4 18.9 127 130 A V E -bd 7 172A 0 44,-2.7 46,-2.7 -2,-0.3 2,-0.5 -0.968 12.5-160.3-121.4 107.1 -2.5 75.7 21.5 128 131 A L E -bd 8 173A 0 -121,-3.2 -119,-2.9 -2,-0.5 2,-0.6 -0.803 1.5-159.5 -87.1 131.0 -2.7 73.9 24.8 129 132 A F E -bd 9 174A 2 44,-2.8 46,-2.7 -2,-0.5 2,-1.1 -0.919 9.5-146.8-113.6 114.6 -1.1 75.9 27.7 130 133 A L E - d 0 175A 1 -121,-2.7 -119,-0.4 -2,-0.6 2,-0.4 -0.659 19.8-157.9 -83.4 97.0 -0.2 73.6 30.6 131 134 A Q E + d 0 176A 77 44,-2.7 46,-2.0 -2,-1.1 47,-0.4 -0.653 25.3 150.2 -82.2 131.7 -0.8 75.8 33.6 132 135 A L - 0 0 15 -2,-0.4 2,-0.2 45,-0.2 -121,-0.1 -0.978 51.2 -96.4-156.7 144.1 1.0 75.0 36.9 133 136 A Q > - 0 0 128 -2,-0.3 4,-2.8 1,-0.2 5,-0.3 -0.418 30.8-128.9 -63.4 135.3 2.3 77.0 39.8 134 137 A L H > S+ 0 0 51 1,-0.3 4,-1.0 2,-0.2 5,-0.2 0.908 113.5 53.9 -50.8 -36.7 6.0 77.8 39.4 135 138 A A H >> S+ 0 0 71 1,-0.2 4,-1.4 2,-0.2 3,-1.0 0.943 107.5 46.6 -63.4 -50.2 6.3 76.4 42.9 136 139 A D H 34 S+ 0 0 75 1,-0.3 4,-0.3 2,-0.2 -1,-0.2 0.827 109.3 57.2 -63.7 -29.0 4.5 73.2 42.0 137 140 A A H 3< S+ 0 0 2 -4,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.706 107.2 47.4 -70.2 -24.4 6.8 72.9 38.9 138 141 A A H << S+ 0 0 38 -3,-1.0 -1,-0.2 -4,-1.0 -2,-0.2 0.705 100.2 65.3 -87.1 -22.3 9.9 73.1 41.1 139 142 A K S < S+ 0 0 84 -4,-1.4 2,-2.2 1,-0.2 -2,-0.2 0.599 78.9 94.0 -72.4 -9.0 8.4 70.5 43.4 140 143 A R S S- 0 0 94 -4,-0.3 2,-0.9 -5,-0.2 -1,-0.2 -0.484 119.1 -75.4 -83.9 70.0 8.8 68.3 40.3 141 144 A G S S- 0 0 69 -2,-2.2 2,-0.3 2,-0.0 -1,-0.1 -0.680 84.9 -61.5 79.9-106.1 12.1 67.1 41.5 142 145 A A - 0 0 76 -2,-0.9 -3,-0.1 -5,-0.1 -4,-0.0 -0.988 58.3 -62.8-168.6 168.2 14.5 69.9 40.9 143 146 A F - 0 0 86 -2,-0.3 2,-0.1 1,-0.1 -5,-0.0 -0.250 42.7-137.4 -63.5 142.7 16.1 72.2 38.4 144 147 A G - 0 0 45 3,-0.1 -1,-0.1 2,-0.1 5,-0.0 -0.238 28.5-105.3 -83.9-177.5 18.3 70.8 35.7 145 148 A H S S+ 0 0 86 -2,-0.1 2,-0.2 3,-0.0 3,-0.1 0.110 78.2 119.5 -99.8 21.7 21.6 72.6 34.8 146 149 A E S > S- 0 0 57 1,-0.1 3,-1.9 2,-0.0 -91,-0.2 -0.474 74.9 -82.0 -89.4 160.9 20.4 74.1 31.5 147 150 A R T 3 S+ 0 0 45 -93,-3.0 -1,-0.1 1,-0.2 -3,-0.1 -0.187 114.0 20.1 -53.9 146.3 20.2 77.8 30.6 148 151 A Y T 3 S+ 0 0 25 1,-0.2 2,-2.0 -3,-0.1 -1,-0.2 0.410 81.7 131.3 76.9 -7.4 17.1 79.6 31.9 149 152 A E < + 0 0 52 -3,-1.9 2,-0.3 4,-0.1 -1,-0.2 -0.480 42.8 101.7 -81.7 67.2 16.4 77.0 34.6 150 153 A N S > S- 0 0 77 -2,-2.0 4,-2.4 1,-0.1 5,-0.2 -0.990 77.1-118.2-146.4 147.6 16.0 79.5 37.4 151 154 A G H > S+ 0 0 44 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.847 107.3 52.5 -54.3 -44.5 12.9 80.9 39.1 152 155 A A H > S+ 0 0 73 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.934 113.2 43.8 -63.8 -43.2 13.3 84.5 38.3 153 156 A F H > S+ 0 0 28 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.923 111.2 54.7 -68.8 -40.6 13.7 83.9 34.6 154 157 A Q H X S+ 0 0 3 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.910 105.7 53.4 -60.7 -38.0 10.8 81.4 34.6 155 158 A E H X S+ 0 0 95 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.901 109.6 47.8 -65.4 -35.9 8.5 84.0 36.2 156 159 A R H X S+ 0 0 96 -4,-1.5 4,-1.8 1,-0.2 -1,-0.2 0.917 110.5 51.4 -73.5 -37.2 9.4 86.5 33.4 157 160 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.904 107.6 53.6 -62.2 -42.5 8.8 84.0 30.7 158 161 A L H X S+ 0 0 25 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.935 105.2 53.8 -55.4 -46.2 5.4 83.2 32.2 159 162 A R H X S+ 0 0 112 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.923 109.1 48.5 -53.0 -46.1 4.4 86.8 32.1 160 163 A C H X S+ 0 0 15 -4,-1.8 4,-1.8 -59,-0.2 -1,-0.2 0.870 107.2 55.7 -62.2 -44.7 5.3 86.9 28.4 161 164 A F H X S+ 0 0 0 -4,-2.4 4,-1.4 2,-0.2 3,-0.3 0.923 105.9 52.0 -52.1 -47.1 3.2 83.7 27.8 162 165 A H H X S+ 0 0 49 -4,-2.5 4,-0.5 1,-0.2 3,-0.3 0.905 106.3 54.1 -62.8 -33.0 0.2 85.6 29.4 163 166 A Q H >< S+ 0 0 95 -4,-1.8 3,-1.0 1,-0.2 -1,-0.2 0.873 107.1 50.6 -65.1 -39.2 0.7 88.5 27.0 164 167 A L H >< S+ 0 0 5 -4,-1.8 3,-1.4 -3,-0.3 -1,-0.2 0.777 99.9 65.8 -71.7 -21.6 0.6 86.1 24.0 165 168 A M H 3< S+ 0 0 32 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.642 84.5 71.8 -72.8 -15.1 -2.6 84.6 25.3 166 169 A K T << S+ 0 0 146 -3,-1.0 2,-1.2 -4,-0.5 -1,-0.3 0.575 73.9 101.6 -72.2 -9.7 -4.4 87.9 24.7 167 170 A D X - 0 0 36 -3,-1.4 3,-1.5 1,-0.2 5,-0.2 -0.635 52.8-175.2 -78.9 97.9 -4.1 87.1 21.0 168 171 A T T 3 S+ 0 0 135 -2,-1.2 -1,-0.2 1,-0.3 -3,-0.1 0.493 70.4 83.2 -79.2 4.3 -7.6 85.8 20.2 169 172 A T T 3 S+ 0 0 81 2,-0.1 2,-0.4 -3,-0.0 -1,-0.3 0.682 88.4 71.2 -73.0 -11.0 -6.6 84.9 16.6 170 173 A L S < S- 0 0 9 -3,-1.5 2,-1.8 -5,-0.1 -45,-0.1 -0.828 86.6-125.4-110.4 142.4 -5.3 81.7 18.2 171 174 A N + 0 0 65 -47,-0.4 -44,-2.7 -2,-0.4 2,-0.4 -0.522 40.6 179.4 -82.5 77.2 -7.3 78.8 19.7 172 175 A W E -d 127 0A 32 -2,-1.8 2,-0.4 -46,-0.2 -44,-0.2 -0.666 9.6-171.8 -81.3 136.9 -5.7 78.8 23.2 173 176 A K E -d 128 0A 87 -46,-2.7 -44,-2.8 -2,-0.4 2,-0.3 -0.982 16.2-139.0-129.5 125.7 -6.9 76.2 25.7 174 177 A M E -d 129 0A 79 -2,-0.4 2,-0.4 -46,-0.2 -44,-0.2 -0.582 18.0-163.9 -80.4 138.5 -5.8 76.3 29.3 175 178 A V E -d 130 0A 3 -46,-2.7 -44,-2.7 -2,-0.3 2,-1.4 -0.966 23.2-127.6-122.0 134.4 -5.0 73.0 30.9 176 179 A D E > +d 131 0A 76 -2,-0.4 3,-1.0 1,-0.2 -44,-0.1 -0.624 30.3 178.7 -82.4 93.3 -4.6 72.4 34.7 177 180 A A T 3 + 0 0 2 -46,-2.0 -1,-0.2 -2,-1.4 -45,-0.2 0.396 63.9 81.6 -78.0 -0.1 -1.2 70.7 34.6 178 181 A S T 3 S+ 0 0 59 -47,-0.4 -1,-0.2 6,-0.0 3,-0.1 0.594 76.9 89.1 -80.4 -11.1 -1.1 70.2 38.4 179 182 A K S < S- 0 0 81 -3,-1.0 0, 0.0 1,-0.2 0, 0.0 -0.044 94.7 -66.5 -75.2-179.3 -3.3 67.1 38.2 180 183 A S > - 0 0 71 1,-0.1 4,-2.8 4,-0.0 5,-0.3 -0.248 48.1-107.6 -64.1 160.0 -2.0 63.5 37.7 181 184 A I H > S+ 0 0 94 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.931 121.8 45.9 -54.2 -46.2 -0.3 62.5 34.5 182 185 A E H > S+ 0 0 111 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.865 112.6 49.0 -67.8 -37.0 -3.4 60.5 33.5 183 186 A A H > S+ 0 0 36 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.914 113.0 46.4 -70.4 -38.8 -5.9 63.2 34.5 184 187 A V H X S+ 0 0 4 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.911 111.6 54.5 -64.9 -40.4 -4.1 65.9 32.6 185 188 A H H X S+ 0 0 16 -4,-2.1 4,-3.1 -5,-0.3 -2,-0.2 0.915 105.6 50.6 -60.4 -46.0 -3.8 63.5 29.6 186 189 A E H X S+ 0 0 85 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.914 110.3 50.1 -63.7 -40.7 -7.4 62.8 29.5 187 190 A D H X S+ 0 0 62 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.943 114.4 44.5 -57.9 -48.3 -8.2 66.6 29.4 188 191 A I H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.923 110.9 54.6 -60.5 -42.1 -5.7 67.2 26.6 189 192 A R H X S+ 0 0 61 -4,-3.1 4,-2.8 2,-0.2 -2,-0.2 0.908 108.8 46.5 -60.8 -47.5 -6.9 64.1 24.6 190 193 A V H X S+ 0 0 65 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.947 113.1 49.1 -67.3 -39.8 -10.5 65.3 24.6 191 194 A L H X S+ 0 0 47 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.899 112.8 50.0 -60.6 -43.5 -9.6 68.8 23.6 192 195 A S H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 5,-0.2 0.914 105.4 53.7 -63.4 -47.5 -7.3 67.3 20.8 193 196 A E H X S+ 0 0 50 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.914 109.2 51.6 -52.9 -41.5 -10.0 65.0 19.4 194 197 A D H X>S+ 0 0 95 -4,-1.9 4,-2.5 1,-0.2 5,-0.6 0.920 110.2 47.2 -63.1 -44.4 -12.3 68.1 19.0 195 198 A A H X>S+ 0 0 4 -4,-1.9 4,-1.0 1,-0.2 5,-0.8 0.868 108.6 54.6 -62.2 -42.0 -9.7 70.1 17.2 196 199 A I H <5S+ 0 0 16 -4,-2.3 -1,-0.2 3,-0.2 4,-0.2 0.925 117.5 37.5 -59.6 -40.4 -8.8 67.3 14.8 197 200 A A H <5S+ 0 0 51 -4,-1.8 -2,-0.2 -5,-0.2 -3,-0.1 0.993 134.0 15.2 -72.0 -66.3 -12.4 67.0 13.8 198 201 A T H ><5S+ 0 0 87 -4,-2.5 3,-0.9 1,-0.2 -3,-0.2 0.716 115.6 60.9 -88.4 -36.1 -13.7 70.5 13.8 199 202 A A G >< -E 122 0B 96 3,-0.3 3,-1.1 -84,-0.3 2,-0.2 -0.946 35.4-113.1-115.2 128.4 -0.5 81.6 9.0 207 210 A L T 3 S- 0 0 0 -86,-3.5 -87,-2.9 -2,-0.5 -86,-0.3 -0.429 88.6 -8.8 -66.2 133.7 0.8 82.6 12.4 208 211 A W T 3 0 0 30 -2,-0.2 -1,-0.2 -89,-0.2 -89,-0.1 0.786 360.0 360.0 58.5 31.0 0.6 86.3 13.5 209 212 A K < 0 0 184 -3,-1.1 -3,-0.3 -88,-0.1 -1,-0.2 -0.997 360.0 360.0-146.9 360.0 -0.5 87.3 10.0