==== 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 1NMY . 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) . 10024.0 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 . 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 7.7 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 . 82 39.2 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 2 0 0 0 2 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 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 4 A R 0 0 220 0, 0.0 199,-0.1 0, 0.0 200,-0.1 0.000 360.0 360.0 360.0 100.5 -8.8 65.8 5.0 2 5 A R - 0 0 37 198,-0.2 83,-0.2 197,-0.2 82,-0.1 -0.240 360.0-113.8 -68.7 160.9 -5.8 67.5 6.6 3 6 A G - 0 0 2 81,-2.3 2,-0.3 85,-0.3 86,-0.2 -0.318 33.5-107.1 -78.9 168.2 -4.4 66.7 10.0 4 7 A A - 0 0 0 83,-0.2 86,-2.6 -2,-0.1 2,-0.7 -0.716 16.5-134.4 -97.3 149.6 -4.4 69.2 12.9 5 8 A L E -a 90 0A 0 -2,-0.3 120,-2.6 118,-0.2 121,-1.3 -0.917 29.3-176.2-104.5 108.4 -1.4 71.1 14.2 6 9 A I E -ab 91 126A 0 84,-3.2 86,-3.0 -2,-0.7 2,-0.4 -0.946 5.0-166.3-111.2 124.0 -1.5 70.8 18.0 7 10 A V E -ab 92 127A 0 119,-2.6 121,-3.3 -2,-0.5 2,-0.5 -0.896 8.4-155.0-112.5 138.7 1.0 72.6 20.2 8 11 A L E +ab 93 128A 0 84,-3.0 86,-2.3 -2,-0.4 2,-0.3 -0.955 22.1 164.3-109.5 126.0 1.7 72.1 23.9 9 12 A E E + b 0 129A 0 119,-2.9 121,-2.7 -2,-0.5 2,-0.3 -0.798 13.5 130.8-125.6 166.9 3.2 75.0 25.8 10 13 A G E - b 0 130A 2 119,-0.3 121,-0.2 -2,-0.3 3,-0.1 -0.860 51.2 -53.7 160.7 166.6 3.4 75.4 29.6 11 14 A V S > S- 0 0 19 119,-1.9 3,-2.7 -2,-0.3 5,-0.3 -0.120 75.7 -68.1 -68.6 165.3 5.2 76.2 32.7 12 15 A D T 3 S+ 0 0 26 1,-0.3 -1,-0.2 2,-0.1 137,-0.0 -0.244 120.9 1.4 -57.2 133.6 8.4 74.4 33.7 13 16 A R T 3 S+ 0 0 52 -3,-0.1 -1,-0.3 1,-0.1 -2,-0.1 0.623 89.6 133.3 62.5 18.0 7.9 70.7 34.5 14 17 A A S < S- 0 0 3 -3,-2.7 -2,-0.1 116,-0.1 -1,-0.1 0.772 82.5 -99.3 -69.2 -20.9 4.2 71.2 33.8 15 18 A G S > S+ 0 0 15 -4,-0.3 4,-3.0 -5,-0.1 5,-0.3 0.607 73.1 144.0 114.7 20.5 4.3 68.1 31.7 16 19 A K H > S+ 0 0 13 -5,-0.3 4,-2.3 1,-0.2 5,-0.2 0.924 79.7 40.8 -54.4 -51.3 4.7 69.2 28.1 17 20 A S H > S+ 0 0 52 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.937 116.6 47.9 -69.4 -43.3 6.9 66.3 27.1 18 21 A T H > S+ 0 0 43 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.939 116.2 44.3 -58.4 -48.4 5.1 63.7 29.0 19 22 A Q H X S+ 0 0 6 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.855 110.2 54.5 -69.9 -30.5 1.7 64.8 27.7 20 23 A S H X S+ 0 0 0 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.932 111.8 44.7 -67.2 -44.3 2.9 65.2 24.1 21 24 A R H X S+ 0 0 136 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.939 115.3 47.6 -61.8 -48.4 4.2 61.6 24.1 22 25 A K H X S+ 0 0 41 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.827 109.8 53.9 -62.8 -35.5 1.0 60.3 25.7 23 26 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.931 108.4 47.2 -66.4 -46.1 -1.2 62.2 23.3 24 27 A V H X S+ 0 0 20 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.942 112.8 51.0 -61.7 -41.8 0.4 60.8 20.2 25 28 A E H X S+ 0 0 129 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.934 113.1 44.7 -60.0 -45.2 0.2 57.3 21.6 26 29 A A H X S+ 0 0 21 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.871 112.2 51.0 -67.8 -41.4 -3.5 57.7 22.4 27 30 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.5 2,-0.2 3,-0.6 0.938 111.8 47.3 -62.7 -44.2 -4.4 59.2 19.1 28 31 A C H ><5S+ 0 0 61 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.895 109.1 54.0 -64.4 -36.7 -2.7 56.5 17.2 29 32 A A H 3<5S+ 0 0 90 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.725 105.8 55.1 -69.5 -20.6 -4.4 53.8 19.3 30 33 A A T <<5S- 0 0 57 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.094 128.5 -95.9 -97.3 18.0 -7.7 55.4 18.4 31 34 A G T < 5S+ 0 0 70 -3,-1.6 2,-0.2 1,-0.3 -3,-0.2 0.496 82.4 128.7 86.8 1.9 -7.1 55.1 14.7 32 35 A H < - 0 0 47 -5,-2.5 2,-0.7 -6,-0.2 -1,-0.3 -0.597 60.9-124.7 -84.0 160.2 -5.7 58.5 13.9 33 36 A R + 0 0 142 54,-0.4 56,-2.6 -2,-0.2 2,-0.3 -0.924 49.2 158.1 -96.5 112.9 -2.4 59.1 12.1 34 37 A A E -c 89 0A 8 -2,-0.7 2,-0.3 54,-0.2 56,-0.2 -0.992 20.7-171.3-141.6 147.3 -0.5 61.3 14.5 35 38 A E E -c 90 0A 73 54,-2.3 56,-2.5 -2,-0.3 2,-0.4 -0.950 20.2-120.6-138.3 152.7 3.2 62.1 15.0 36 39 A L E +c 91 0A 54 -2,-0.3 2,-0.3 54,-0.2 56,-0.2 -0.800 27.2 172.7 -98.2 137.3 5.3 63.9 17.5 37 40 A L E -c 92 0A 19 54,-2.7 56,-2.4 -2,-0.4 2,-0.3 -0.889 8.0-167.7-129.4 162.6 7.6 66.9 17.0 38 41 A R E -c 93 0A 85 -2,-0.3 56,-0.2 54,-0.2 57,-0.1 -0.985 19.1-106.4-148.7 154.9 9.5 69.1 19.4 39 42 A F S S+ 0 0 9 54,-2.5 2,-0.2 -2,-0.3 30,-0.0 -0.998 99.4 41.9-131.7 138.9 11.3 72.4 19.4 40 43 A P S S- 0 0 20 0, 0.0 2,-1.0 0, 0.0 -1,-0.1 0.525 80.3-155.5 -68.3 151.0 14.1 72.9 19.5 41 44 A E > - 0 0 29 -2,-0.2 3,-0.9 1,-0.1 6,-0.2 -0.866 11.1-170.0 -94.2 101.8 14.7 70.1 17.1 42 45 A R T 3 + 0 0 85 -2,-1.0 9,-0.1 1,-0.2 -1,-0.1 0.454 65.7 78.5 -81.3 0.9 18.3 69.4 18.2 43 46 A S T 3 S+ 0 0 79 4,-0.1 -1,-0.2 5,-0.1 2,-0.1 0.662 78.9 78.5 -81.9 -18.3 19.2 66.9 15.4 44 47 A T S <> S- 0 0 29 -3,-0.9 4,-2.5 1,-0.1 5,-0.2 -0.276 96.5-100.9 -86.1 174.4 19.8 69.5 12.7 45 48 A E H > S+ 0 0 170 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.935 128.5 42.9 -59.5 -44.7 23.0 71.7 12.2 46 49 A I H > S+ 0 0 38 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.920 110.6 56.5 -64.2 -41.5 21.1 74.6 13.8 47 50 A G H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.885 103.8 53.6 -60.1 -37.7 19.6 72.3 16.4 48 51 A K H X S+ 0 0 138 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.873 107.5 50.6 -64.8 -38.7 23.2 71.3 17.5 49 52 A L H X S+ 0 0 93 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.914 113.0 46.9 -62.8 -40.4 24.1 74.9 17.9 50 53 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.902 110.3 51.9 -67.6 -40.5 21.0 75.4 20.1 51 54 A S H X S+ 0 0 19 -4,-2.7 4,-1.9 2,-0.2 6,-0.2 0.933 109.4 49.6 -63.9 -43.6 21.7 72.3 22.1 52 55 A S H <>S+ 0 0 34 -4,-2.4 5,-2.2 1,-0.2 6,-1.0 0.929 112.1 49.3 -60.4 -41.6 25.2 73.4 22.9 53 56 A Y H ><5S+ 0 0 5 -4,-2.0 3,-1.3 1,-0.2 -1,-0.2 0.917 110.4 48.6 -60.7 -49.2 23.9 76.8 23.9 54 57 A L H 3<5S+ 0 0 12 -4,-2.5 93,-3.0 1,-0.3 -1,-0.2 0.816 110.2 52.7 -64.1 -31.8 21.3 75.4 26.2 55 58 A Q T 3<5S- 0 0 72 -4,-1.9 -1,-0.3 91,-0.2 -2,-0.2 0.463 112.4-120.6 -80.5 -4.3 23.8 73.1 27.8 56 59 A K T < 5S+ 0 0 120 -3,-1.3 -3,-0.2 -4,-0.4 -2,-0.1 0.697 81.1 122.5 70.4 19.3 26.1 76.1 28.5 57 60 A K S - 0 0 111 -2,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.266 38.4-119.0 -55.0 137.7 24.7 86.5 21.3 62 65 A D H > S+ 0 0 62 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.811 109.7 43.7 -57.8 -38.6 21.0 86.9 22.5 63 66 A H H > S+ 0 0 75 2,-0.2 4,-2.2 1,-0.1 -1,-0.2 0.918 113.5 52.1 -71.7 -45.3 19.6 88.1 19.2 64 67 A S H > S+ 0 0 54 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.942 110.4 47.8 -58.2 -43.4 21.5 85.5 17.1 65 68 A V H X S+ 0 0 1 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.914 108.4 55.0 -69.2 -33.0 20.2 82.7 19.3 66 69 A H H X S+ 0 0 0 -4,-1.7 4,-1.8 -5,-0.2 -1,-0.2 0.931 110.4 46.3 -60.5 -42.4 16.6 84.0 19.1 67 70 A L H X S+ 0 0 81 -4,-2.2 4,-3.0 1,-0.2 -1,-0.2 0.871 109.2 54.3 -72.5 -32.2 16.9 83.8 15.3 68 71 A L H X S+ 0 0 35 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.914 106.1 52.8 -64.7 -42.1 18.4 80.3 15.4 69 72 A F H X S+ 0 0 21 -4,-2.5 4,-0.8 2,-0.2 -2,-0.2 0.909 113.4 43.8 -59.8 -38.4 15.5 79.1 17.5 70 73 A S H >X S+ 0 0 3 -4,-1.8 4,-2.3 2,-0.2 3,-1.0 0.932 111.2 52.7 -72.3 -43.5 13.1 80.5 14.8 71 74 A A H 3X S+ 0 0 36 -4,-3.0 4,-2.5 1,-0.3 -2,-0.2 0.860 102.5 61.2 -58.3 -33.4 15.2 79.2 11.9 72 75 A N H 3< S+ 0 0 0 -4,-2.4 4,-0.3 1,-0.2 -1,-0.3 0.781 107.3 44.5 -66.6 -27.2 15.0 75.8 13.6 73 76 A R H X< S+ 0 0 5 -3,-1.0 3,-1.6 -4,-0.8 4,-0.3 0.923 111.0 52.6 -77.9 -47.3 11.2 75.9 13.2 74 77 A W H >< S+ 0 0 94 -4,-2.3 3,-1.8 1,-0.3 -2,-0.2 0.856 100.5 61.6 -57.3 -36.9 11.3 77.2 9.6 75 78 A E T 3< S+ 0 0 74 -4,-2.5 4,-0.3 1,-0.3 -1,-0.3 0.749 106.9 47.2 -64.7 -19.3 13.6 74.3 8.5 76 79 A Q T <> S+ 0 0 33 -3,-1.6 4,-2.6 -4,-0.3 -1,-0.3 0.403 85.8 93.5 -96.8 -0.4 10.8 71.9 9.5 77 80 A V H <> S+ 0 0 10 -3,-1.8 4,-2.8 -4,-0.3 5,-0.3 0.912 81.5 53.2 -62.2 -41.5 8.0 73.8 7.8 78 81 A P H > S+ 0 0 93 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.945 113.4 44.9 -58.8 -41.5 8.2 71.8 4.5 79 82 A L H > S+ 0 0 63 -4,-0.3 4,-2.9 2,-0.2 5,-0.2 0.907 112.4 51.6 -67.1 -44.1 7.8 68.6 6.6 80 83 A I H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.947 112.4 44.5 -59.5 -48.2 5.0 70.1 8.7 81 84 A K H X S+ 0 0 113 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.900 113.5 51.4 -66.3 -37.3 2.9 71.2 5.7 82 85 A E H X S+ 0 0 111 -4,-2.4 4,-1.4 -5,-0.3 -2,-0.2 0.950 112.5 45.5 -63.5 -47.7 3.5 67.9 3.9 83 86 A K H <>S+ 0 0 47 -4,-2.9 5,-2.6 1,-0.2 3,-0.5 0.914 113.6 47.5 -62.3 -47.8 2.4 65.8 6.9 84 87 A L H ><5S+ 0 0 2 -4,-2.6 -81,-2.3 1,-0.2 3,-1.8 0.932 110.6 53.4 -60.2 -40.4 -0.7 67.9 7.6 85 88 A S H 3<5S+ 0 0 87 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.768 105.0 55.1 -66.1 -23.5 -1.6 67.8 4.0 86 89 A Q T 3<5S- 0 0 92 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.351 126.5 -99.7 -86.7 0.3 -1.4 64.0 4.0 87 90 A G T < 5S+ 0 0 21 -3,-1.8 2,-0.5 1,-0.3 -54,-0.4 0.555 76.8 140.6 93.8 10.5 -3.8 63.8 6.9 88 91 A V < - 0 0 2 -5,-2.6 2,-0.3 -6,-0.2 -85,-0.3 -0.791 45.4-140.9 -91.8 126.5 -1.3 63.4 9.7 89 92 A T E - c 0 34A 3 -56,-2.6 -54,-2.3 -2,-0.5 2,-0.5 -0.650 16.9-147.9 -79.7 136.8 -2.0 65.3 13.0 90 93 A L E -ac 5 35A 2 -86,-2.6 -84,-3.2 -2,-0.3 2,-0.5 -0.947 8.6-161.2-114.8 128.3 1.2 66.7 14.5 91 94 A V E -ac 6 36A 0 -56,-2.5 -54,-2.7 -2,-0.5 2,-0.5 -0.938 16.8-161.5-107.1 118.7 1.6 67.1 18.2 92 95 A V E -ac 7 37A 0 -86,-3.0 -84,-3.0 -2,-0.5 2,-1.0 -0.935 16.4-147.0-118.1 120.3 4.4 69.6 19.0 93 96 A D E S-ac 8 38A 20 -56,-2.4 -54,-2.5 -2,-0.5 -84,-0.1 -0.764 79.7 -16.2 -85.9 97.6 6.3 70.0 22.3 94 97 A R S S+ 0 0 52 -86,-2.3 2,-0.2 -2,-1.0 -85,-0.1 0.455 72.5 176.8 76.1 147.8 6.9 73.8 22.3 95 98 A Y >> - 0 0 1 -57,-0.1 4,-1.4 -88,-0.1 3,-0.5 -0.560 55.5 -38.1-150.0-145.5 6.7 76.1 19.4 96 99 A A H 3> S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.753 124.5 67.0 -62.7 -25.7 7.0 79.9 18.6 97 100 A F H 3> S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.935 102.5 45.2 -64.4 -44.5 5.3 80.8 21.9 98 101 A S H <> S+ 0 0 11 -3,-0.5 4,-2.5 1,-0.2 5,-0.3 0.891 109.5 58.6 -61.1 -37.9 8.3 79.5 23.9 99 102 A G H X S+ 0 0 7 -4,-1.4 4,-1.5 1,-0.2 5,-0.3 0.932 113.3 36.9 -56.6 -47.9 10.6 81.3 21.4 100 103 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.902 116.9 51.1 -73.1 -42.2 9.0 84.6 22.2 101 104 A A H X S+ 0 0 0 -4,-2.9 4,-0.7 -5,-0.2 59,-0.2 0.885 111.7 45.9 -65.9 -38.8 8.5 84.0 25.9 102 105 A F H < S+ 0 0 21 -4,-2.5 3,-0.4 -5,-0.2 -1,-0.2 0.925 120.1 36.9 -74.1 -45.0 12.1 82.9 26.6 103 106 A T H >< S+ 0 0 2 -4,-1.5 3,-2.3 -5,-0.3 -2,-0.2 0.919 113.6 59.3 -72.9 -32.9 13.9 85.7 24.7 104 107 A G H 3< S+ 0 0 12 -4,-2.5 5,-0.3 1,-0.3 -1,-0.2 0.660 95.1 64.6 -67.3 -20.1 11.2 88.2 25.8 105 108 A A T 3< S+ 0 0 3 -4,-0.7 -1,-0.3 -3,-0.4 2,-0.2 0.507 88.5 88.2 -75.2 -14.1 12.2 87.4 29.4 106 109 A K S X S- 0 0 21 -3,-2.3 3,-0.8 -4,-0.2 2,-0.1 -0.556 94.7 -88.6 -82.4 158.3 15.6 88.9 28.7 107 110 A E T 3 S+ 0 0 69 1,-0.2 -1,-0.1 -2,-0.2 3,-0.1 -0.374 105.4 12.4 -69.8 142.7 16.3 92.6 29.1 108 111 A N T 3 S+ 0 0 166 1,-0.2 2,-0.5 -4,-0.1 -1,-0.2 0.828 89.8 123.2 65.8 34.9 15.6 94.9 26.2 109 112 A F < - 0 0 21 -3,-0.8 -1,-0.2 -5,-0.3 2,-0.1 -0.944 49.3-150.1-124.4 107.6 13.7 92.5 24.0 110 113 A S > - 0 0 65 -2,-0.5 4,-2.3 1,-0.1 5,-0.1 -0.483 20.5-125.0 -76.8 154.6 10.2 93.6 23.0 111 114 A L H > S+ 0 0 47 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.885 112.0 56.1 -62.2 -37.5 7.5 91.1 22.4 112 115 A D H > S+ 0 0 107 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.950 108.4 45.2 -59.7 -51.2 7.0 92.6 18.9 113 116 A W H 4 S+ 0 0 94 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.914 113.3 51.8 -58.2 -43.2 10.7 92.1 17.9 114 117 A C H < S+ 0 0 0 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.841 108.7 50.3 -64.1 -36.0 10.6 88.6 19.3 115 118 A K H >X S+ 0 0 48 -4,-2.2 3,-1.3 -3,-0.2 4,-0.6 0.826 90.8 79.6 -69.5 -35.2 7.5 87.6 17.3 116 119 A Q G >< S+ 0 0 89 -4,-1.6 3,-1.6 1,-0.3 -1,-0.2 0.818 84.8 55.2 -50.5 -44.8 8.6 88.8 13.9 117 120 A P G 34 S+ 0 0 33 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.857 111.5 47.4 -58.6 -31.7 10.9 85.9 12.8 118 121 A D G X4 S+ 0 0 0 -3,-1.3 3,-2.2 -4,-0.4 -2,-0.2 0.520 80.4 122.0 -89.2 -3.2 8.1 83.4 13.4 119 122 A V T << S+ 0 0 40 -3,-1.6 89,-0.2 -4,-0.6 90,-0.1 -0.379 76.8 25.5 -60.6 128.2 5.4 85.5 11.6 120 123 A G T 3 S+ 0 0 12 87,-2.8 -1,-0.3 1,-0.3 3,-0.1 0.305 85.3 135.6 102.2 -14.6 4.1 83.3 8.8 121 124 A L S < S- 0 0 0 -3,-2.2 86,-3.3 86,-0.3 -1,-0.3 -0.262 75.0 -72.2 -60.9 164.0 4.8 79.8 10.3 122 125 A P B -E 206 0B 2 0, 0.0 84,-0.2 0, 0.0 -1,-0.2 -0.252 57.6-123.8 -53.6 130.4 2.0 77.2 10.1 123 126 A K - 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0 0 70 1,-0.1 4,-2.8 4,-0.0 5,-0.3 -0.199 48.9-108.2 -63.9 160.2 -2.3 63.2 37.8 181 184 A I H > S+ 0 0 97 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.921 122.2 46.8 -54.5 -44.8 -0.5 62.4 34.6 182 185 A E H > S+ 0 0 112 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.891 112.2 48.4 -67.4 -38.7 -3.5 60.3 33.5 183 186 A A H > S+ 0 0 32 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.907 113.4 46.6 -69.1 -41.7 -6.1 63.0 34.4 184 187 A V H X S+ 0 0 3 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.918 111.2 54.6 -62.4 -42.9 -4.2 65.7 32.6 185 188 A H H X S+ 0 0 17 -4,-2.4 4,-3.0 -5,-0.3 -2,-0.2 0.911 105.9 50.3 -56.8 -46.0 -3.8 63.3 29.7 186 189 A E H X S+ 0 0 86 -4,-2.2 4,-2.4 1,-0.2 5,-0.3 0.937 110.1 50.5 -62.8 -40.3 -7.6 62.7 29.4 187 190 A D H X S+ 0 0 63 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.925 114.9 43.5 -61.0 -44.8 -8.3 66.5 29.4 188 191 A I H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.899 111.7 54.1 -65.6 -43.0 -5.7 67.0 26.7 189 192 A R H X S+ 0 0 60 -4,-3.0 4,-2.7 2,-0.2 -2,-0.2 0.924 109.1 47.1 -62.5 -44.6 -6.9 64.0 24.7 190 193 A V H X S+ 0 0 78 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.935 113.0 48.6 -64.8 -43.0 -10.6 65.1 24.6 191 194 A L H X S+ 0 0 52 -4,-1.9 4,-2.0 -5,-0.3 -1,-0.2 0.906 112.4 50.5 -59.6 -40.8 -9.6 68.7 23.6 192 195 A S H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.912 105.6 53.7 -67.3 -45.4 -7.3 67.2 20.8 193 196 A E H X S+ 0 0 58 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.893 109.7 50.0 -57.4 -38.3 -10.0 64.9 19.4 194 197 A D H X S+ 0 0 114 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.943 110.8 48.3 -65.1 -45.8 -12.3 67.9 19.0 195 198 A A H X S+ 0 0 4 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.891 108.0 55.2 -61.2 -39.3 -9.7 70.0 17.3 196 199 A I H X S+ 0 0 16 -4,-2.4 4,-0.9 2,-0.2 -1,-0.2 0.916 106.7 50.8 -61.9 -41.5 -8.8 67.2 14.9 197 200 A A H >< S+ 0 0 53 -4,-1.8 3,-0.8 1,-0.2 -2,-0.2 0.979 115.8 40.9 -62.9 -49.4 -12.4 66.9 13.7 198 201 A T H >X S+ 0 0 70 -4,-2.2 3,-2.7 1,-0.2 4,-0.6 0.809 100.6 70.0 -71.2 -31.0 -12.7 70.6 13.0 199 202 A A H >< S+ 0 0 2 -4,-2.5 3,-0.5 1,-0.3 -1,-0.2 0.820 87.7 66.7 -57.2 -29.9 -9.3 71.2 11.4 200 203 A T T << S+ 0 0 40 -4,-0.9 -1,-0.3 -3,-0.8 -198,-0.2 0.647 98.8 58.3 -64.4 -9.7 -10.4 69.2 8.4 201 204 A E T <4 S+ 0 0 162 -3,-2.7 -1,-0.2 -4,-0.2 -2,-0.2 0.760 103.9 38.9 -93.1 -32.5 -12.8 72.1 7.8 202 205 A K S << S- 0 0 55 -4,-0.6 3,-0.1 -3,-0.5 -1,-0.1 -0.919 88.3-101.5-118.5 150.5 -10.6 75.3 7.5 203 206 A P - 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