==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 27-DEC-11 3V9P . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA THAILANDENSIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 401 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20435.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 300 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 22 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 182 45.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 4.0 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 0 2 0 2 0 0 0 4 0 2 2 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 4 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 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 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 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 2 A A 0 0 117 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 147.4 30.2 50.1 -1.4 2 3 A R - 0 0 122 1,-0.1 84,-0.2 85,-0.1 83,-0.1 -0.277 360.0-113.6 -68.1 152.9 28.5 52.0 1.5 3 4 A G - 0 0 8 82,-2.0 2,-0.3 86,-0.4 87,-0.2 -0.205 32.6-108.8 -71.4 177.2 26.4 55.1 1.0 4 5 A K - 0 0 67 84,-0.2 87,-2.6 124,-0.0 2,-0.5 -0.809 19.9-133.8-111.9 152.9 27.4 58.5 2.2 5 6 A F E -a 91 0A 0 -2,-0.3 124,-2.1 85,-0.2 125,-1.5 -0.942 22.6-176.7-113.4 120.3 25.9 60.4 5.1 6 7 A I E -ab 92 130A 0 85,-3.2 87,-2.6 -2,-0.5 2,-0.4 -0.946 4.6-165.0-116.4 134.7 25.1 64.1 4.6 7 8 A T E -ab 93 131A 0 123,-2.2 125,-2.8 -2,-0.4 2,-0.4 -0.920 9.4-148.4-119.4 148.5 23.7 66.4 7.3 8 9 A F E +ab 94 132A 0 85,-2.6 87,-2.2 -2,-0.4 2,-0.3 -0.956 24.4 177.0-110.1 134.5 22.0 69.9 7.1 9 10 A E E + b 0 133A 0 123,-2.7 125,-3.1 -2,-0.4 2,-0.2 -0.949 15.6 108.9-135.0 159.7 22.5 72.3 10.0 10 11 A G - 0 0 0 -2,-0.3 125,-0.1 123,-0.2 -2,-0.0 -0.719 59.5-108.0 152.1 162.9 21.6 75.8 11.0 11 12 A I 0 0 41 123,-0.5 -1,-0.1 -2,-0.2 124,-0.1 0.865 360.0 360.0 -76.7 -36.4 19.5 77.9 13.3 12 13 A D 0 0 85 122,-0.4 -1,-0.1 -3,-0.1 -2,-0.1 0.886 360.0 360.0 -65.0 360.0 17.1 79.2 10.6 13 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 14 17 A K > 0 0 33 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -58.8 17.4 75.5 5.2 15 18 A T H > + 0 0 72 2,-0.2 4,-1.7 3,-0.1 5,-0.2 0.917 360.0 51.6 -70.5 -52.6 14.1 73.6 4.7 16 19 A T H > S+ 0 0 68 1,-0.2 4,-1.5 2,-0.2 5,-0.2 0.948 114.8 41.9 -45.6 -56.9 13.5 75.1 1.3 17 20 A H H > S+ 0 0 16 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.810 107.1 62.7 -68.7 -31.8 17.0 74.1 0.1 18 21 A L H X S+ 0 0 16 -4,-1.4 4,-2.7 2,-0.2 -1,-0.2 0.937 103.9 46.1 -57.7 -51.4 17.0 70.7 1.7 19 22 A Q H X S+ 0 0 58 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.942 115.6 46.8 -59.2 -49.5 14.0 69.3 -0.3 20 23 A W H X S+ 0 0 41 -4,-1.5 4,-2.3 2,-0.2 5,-0.2 0.913 111.8 51.1 -55.2 -46.0 15.6 70.7 -3.6 21 24 A F H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.933 109.9 49.7 -62.1 -44.8 19.0 69.2 -2.7 22 25 A C H X S+ 0 0 10 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.890 108.3 52.7 -62.4 -38.3 17.5 65.8 -2.0 23 26 A D H X S+ 0 0 94 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.946 111.9 45.9 -62.5 -46.2 15.6 65.9 -5.3 24 27 A R H X S+ 0 0 63 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.878 112.1 52.1 -62.3 -40.7 18.9 66.6 -7.2 25 28 A L H X S+ 0 0 3 -4,-2.4 4,-2.5 -5,-0.2 5,-0.2 0.911 106.9 50.8 -64.3 -43.6 20.7 64.0 -5.2 26 29 A Q H X S+ 0 0 54 -4,-2.5 4,-3.2 1,-0.2 -2,-0.2 0.923 107.1 56.1 -63.0 -38.8 18.2 61.3 -6.0 27 30 A E H < S+ 0 0 115 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.875 112.2 42.4 -55.8 -39.8 18.6 62.2 -9.7 28 31 A R H < S+ 0 0 135 -4,-1.6 4,-0.4 1,-0.1 -2,-0.2 0.830 118.3 44.4 -75.7 -34.2 22.3 61.6 -9.4 29 32 A L H ><>S+ 0 0 10 -4,-2.5 5,-2.0 1,-0.2 3,-0.9 0.815 96.7 73.7 -82.1 -34.1 22.0 58.4 -7.3 30 33 A G G ><5S+ 0 0 37 -4,-3.2 3,-1.7 1,-0.2 -1,-0.2 0.896 95.8 50.4 -42.8 -52.7 19.2 56.8 -9.4 31 34 A P G 3 5S+ 0 0 119 0, 0.0 -1,-0.2 0, 0.0 -2,-0.2 0.800 107.9 54.5 -57.5 -30.2 21.6 55.9 -12.3 32 35 A A G < 5S- 0 0 66 -3,-0.9 -2,-0.2 -4,-0.4 3,-0.1 0.392 120.3-109.8 -85.3 3.2 24.0 54.3 -9.8 33 36 A G T < 5S+ 0 0 64 -3,-1.7 2,-0.2 -4,-0.4 -3,-0.2 0.708 79.9 116.2 77.7 21.7 21.2 52.1 -8.5 34 37 A R < - 0 0 62 -5,-2.0 2,-0.3 -8,-0.1 -1,-0.3 -0.729 48.7-146.7-121.5 169.3 20.9 53.8 -5.1 35 38 A H - 0 0 112 -2,-0.2 55,-2.3 49,-0.1 2,-0.5 -0.921 15.4-122.2-133.6 158.5 18.4 55.9 -3.1 36 39 A V E -c 90 0A 23 -2,-0.3 2,-0.6 53,-0.2 55,-0.2 -0.877 14.2-154.3-100.4 130.7 18.4 58.7 -0.7 37 40 A V E -c 91 0A 34 53,-2.8 55,-2.7 -2,-0.5 2,-0.4 -0.942 14.9-158.0 -98.9 118.3 16.9 58.2 2.7 38 41 A V E +c 92 0A 82 -2,-0.6 2,-0.2 53,-0.2 55,-0.2 -0.839 26.1 150.0 -98.7 133.1 15.8 61.7 4.0 39 42 A T E -c 93 0A 21 53,-2.8 55,-2.8 -2,-0.4 2,-0.3 -0.790 25.4-147.0-151.2-174.7 15.4 62.0 7.7 40 43 A R E -c 94 0A 127 53,-0.3 55,-0.2 -2,-0.2 56,-0.1 -0.982 17.9-100.4-156.6 163.0 15.6 64.5 10.6 41 44 A E S S+ 0 0 19 53,-2.5 2,-0.1 -2,-0.3 55,-0.0 -0.988 93.6 36.1-137.8 137.3 16.4 65.0 14.3 42 45 A P S S+ 0 0 79 0, 0.0 7,-0.1 0, 0.0 52,-0.1 0.629 129.6 23.4 -74.2 171.8 14.6 65.2 16.6 43 46 A G S S+ 0 0 10 -2,-0.1 -2,-0.2 5,-0.1 6,-0.1 0.717 71.6 137.7 86.3 23.0 11.9 62.7 15.7 44 47 A G S S+ 0 0 16 -5,-0.1 2,-0.3 4,-0.0 -3,-0.1 0.585 75.9 21.2 -79.9 -9.6 13.9 60.5 13.3 45 48 A T S > S- 0 0 11 1,-0.1 4,-2.2 -6,-0.0 5,-0.2 -0.930 89.1-104.0-140.9 165.9 12.3 57.4 14.8 46 49 A R H > S+ 0 0 200 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.920 125.2 51.2 -55.5 -45.1 9.2 56.7 16.8 47 50 A L H > S+ 0 0 79 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.902 108.0 53.1 -56.0 -45.0 11.3 56.4 19.9 48 51 A G H > S+ 0 0 8 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.891 107.3 52.1 -58.9 -40.1 12.9 59.8 19.0 49 52 A E H X S+ 0 0 83 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.918 110.2 48.4 -58.9 -48.1 9.4 61.3 18.8 50 53 A T H X S+ 0 0 67 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.914 112.0 47.4 -59.3 -46.5 8.6 59.9 22.2 51 54 A L H X S+ 0 0 23 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.878 109.1 55.6 -66.4 -35.9 11.8 61.3 23.8 52 55 A R H X S+ 0 0 119 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.917 106.9 49.7 -60.5 -41.9 11.1 64.6 22.1 53 56 A E H X S+ 0 0 108 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.910 110.9 49.1 -64.4 -41.8 7.7 64.8 23.8 54 57 A I H X S+ 0 0 67 -4,-2.0 4,-3.3 2,-0.2 3,-0.2 0.927 109.9 51.7 -59.5 -45.5 9.3 63.9 27.2 55 58 A L H < S+ 0 0 44 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.864 112.6 46.0 -62.6 -34.4 11.9 66.7 26.6 56 59 A L H < S+ 0 0 117 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.793 125.5 30.3 -75.1 -27.3 9.1 69.2 25.8 57 60 A N H < S+ 0 0 127 -4,-1.6 -2,-0.2 -3,-0.2 -3,-0.2 0.694 107.1 63.3-110.3 -25.0 7.0 68.1 28.8 58 61 A Q S < S- 0 0 118 -4,-3.3 -1,-0.2 -5,-0.2 2,-0.1 -0.889 70.7-140.3-114.1 107.0 9.1 66.9 31.7 59 62 A P + 0 0 110 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.406 39.4 150.2 -59.4 142.0 11.5 69.3 33.4 60 63 A M - 0 0 51 -5,-0.1 5,-0.0 -2,-0.1 2,-0.0 -0.960 49.0 -60.1-160.2 173.5 14.8 67.6 34.2 61 64 A D > - 0 0 102 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.310 46.4-120.2 -62.5 146.8 18.6 68.3 34.7 62 65 A L H > S+ 0 0 41 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.856 114.9 52.6 -58.8 -34.9 20.4 69.6 31.6 63 66 A E H > S+ 0 0 83 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.881 105.8 53.3 -72.5 -35.1 22.7 66.5 31.6 64 67 A T H > S+ 0 0 65 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.911 107.1 52.7 -61.0 -42.0 19.7 64.2 31.7 65 68 A E H X S+ 0 0 25 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.920 106.5 52.9 -60.8 -41.8 18.4 66.0 28.6 66 69 A A H X S+ 0 0 3 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.913 107.0 51.9 -61.2 -43.4 21.6 65.5 26.8 67 70 A L H X S+ 0 0 101 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.916 109.3 49.7 -60.4 -42.5 21.5 61.7 27.5 68 71 A L H X S+ 0 0 43 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.881 110.1 51.7 -65.0 -37.2 17.9 61.5 26.1 69 72 A M H X S+ 0 0 37 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.934 112.6 44.0 -61.7 -47.1 19.1 63.4 23.0 70 73 A F H X S+ 0 0 4 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.825 109.3 57.5 -72.4 -30.2 21.9 61.1 22.4 71 74 A A H X S+ 0 0 45 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.934 107.9 48.2 -58.7 -48.3 19.7 58.1 23.1 72 75 A G H X S+ 0 0 12 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.925 112.1 48.8 -58.9 -43.2 17.4 59.3 20.3 73 76 A R H X S+ 0 0 11 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.914 107.0 55.6 -60.6 -44.4 20.4 59.7 18.1 74 77 A R H X S+ 0 0 111 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.914 111.2 44.1 -56.6 -43.3 21.7 56.2 18.9 75 78 A E H X S+ 0 0 72 -4,-2.1 4,-3.2 2,-0.2 5,-0.4 0.887 108.8 57.1 -70.5 -35.9 18.4 54.7 17.8 76 79 A H H X>S+ 0 0 3 -4,-2.3 5,-2.2 -5,-0.2 4,-1.9 0.913 111.1 44.3 -58.2 -45.5 18.3 56.9 14.7 77 80 A L H <>S+ 0 0 12 -4,-2.6 5,-2.5 3,-0.2 -2,-0.2 0.949 116.5 45.5 -60.8 -50.3 21.6 55.4 13.7 78 81 A A H <5S+ 0 0 47 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.895 125.1 29.8 -62.7 -41.1 20.6 51.8 14.6 79 82 A L H <5S+ 0 0 105 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.847 135.7 8.6 -94.0 -36.1 17.2 51.9 12.9 80 83 A V T X5S+ 0 0 36 -4,-1.9 4,-1.7 -5,-0.4 -3,-0.2 0.819 123.0 40.2-112.2 -59.5 17.5 54.3 10.0 81 84 A I H > S+ 0 0 47 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.909 113.2 47.6 -61.5 -42.3 20.9 50.2 7.7 84 87 A A H ><>S+ 0 0 0 -4,-1.7 5,-2.0 2,-0.2 3,-0.6 0.963 113.8 45.9 -58.7 -54.2 20.6 52.6 4.8 85 88 A L H ><5S+ 0 0 1 -4,-2.9 -82,-2.0 1,-0.2 3,-1.4 0.905 110.1 55.5 -58.4 -42.4 24.4 53.3 4.5 86 89 A A H 3<5S+ 0 0 61 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.762 107.5 48.6 -60.8 -33.5 25.1 49.5 4.8 87 90 A R T <<5S- 0 0 150 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.430 125.2-100.5 -91.4 7.4 22.9 48.7 1.8 88 91 A G T < 5S+ 0 0 5 -3,-1.4 -3,-0.2 -4,-0.5 -84,-0.2 0.367 79.3 133.3 95.3 -5.1 24.5 51.5 -0.3 89 92 A D < - 0 0 21 -5,-2.0 -86,-0.4 -6,-0.2 -1,-0.3 -0.434 53.1-127.1 -70.0 151.2 21.7 54.1 0.1 90 93 A W E - c 0 36A 25 -55,-2.3 -53,-2.8 -87,-0.2 2,-0.4 -0.684 19.9-144.3 -92.3 156.1 22.8 57.6 1.0 91 94 A V E -ac 5 37A 0 -87,-2.6 -85,-3.2 -2,-0.3 2,-0.5 -0.981 13.2-170.3-124.3 136.5 21.3 59.4 4.0 92 95 A V E -ac 6 38A 0 -55,-2.7 -53,-2.8 -2,-0.4 2,-0.5 -0.984 12.7-168.3-119.6 117.7 20.4 63.1 4.4 93 96 A S E -ac 7 39A 0 -87,-2.6 -85,-2.6 -2,-0.5 2,-1.3 -0.927 24.2-137.6-109.2 129.0 19.5 64.2 7.9 94 97 A D E S-ac 8 40A 39 -55,-2.8 -53,-2.5 -2,-0.5 -85,-0.1 -0.715 86.6 -11.2 -75.7 94.8 18.0 67.6 8.8 95 98 A R + 0 0 49 -87,-2.2 2,-0.2 -2,-1.3 -86,-0.1 0.351 68.4 172.1 83.6 151.6 20.2 68.0 11.9 96 99 A F >> - 0 0 1 -89,-0.1 4,-1.1 -56,-0.1 3,-1.0 -0.688 60.5 -36.1-158.4-151.6 22.6 65.7 13.8 97 100 A T H 3> S+ 0 0 1 1,-0.3 4,-2.4 -2,-0.2 5,-0.2 0.835 125.0 65.7 -58.7 -35.2 25.1 66.0 16.7 98 101 A D H 3> S+ 0 0 1 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.898 99.9 53.9 -53.5 -41.9 26.4 69.5 15.6 99 102 A A H <> S+ 0 0 9 -3,-1.0 4,-2.6 2,-0.2 5,-0.5 0.914 106.0 51.9 -60.4 -42.0 22.9 70.8 16.5 100 103 A T H X>S+ 0 0 10 -4,-1.1 4,-2.2 1,-0.2 5,-1.0 0.954 111.8 46.1 -60.5 -48.3 23.1 69.3 20.0 101 104 A F H X>S+ 0 0 0 -4,-2.4 5,-2.1 3,-0.2 4,-1.4 0.958 114.3 49.5 -53.8 -50.8 26.5 71.0 20.5 102 105 A A H <>S+ 0 0 0 -4,-2.8 5,-2.2 3,-0.2 -2,-0.2 0.948 123.1 26.6 -57.8 -55.6 25.2 74.3 19.2 103 106 A Y H <>S+ 0 0 45 -4,-2.6 5,-1.8 3,-0.2 -3,-0.2 0.914 131.8 35.2 -78.8 -43.1 22.0 74.6 21.2 104 107 A Q H <5S+ 0 0 21 -4,-2.2 6,-2.8 -5,-0.5 -3,-0.2 0.902 130.0 32.5 -81.0 -41.3 22.9 72.5 24.3 105 108 A G T X - 0 0 60 0, 0.0 4,-1.9 0, 0.0 3,-0.3 -0.209 20.1-127.4 -62.1 142.8 30.4 71.6 28.8 112 115 A R H > S+ 0 0 125 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.828 107.1 55.8 -58.2 -38.2 32.1 70.7 25.6 113 116 A D H > S+ 0 0 107 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.880 106.6 49.9 -68.5 -34.7 33.9 67.6 27.1 114 117 A K H > S+ 0 0 92 -3,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.919 113.4 47.3 -65.8 -43.1 30.6 66.1 28.2 115 118 A L H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.924 112.4 48.1 -63.1 -44.9 29.2 66.6 24.7 116 119 A E H X S+ 0 0 52 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.879 107.5 57.0 -66.6 -34.8 32.3 65.1 23.0 117 120 A A H X S+ 0 0 42 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.896 110.3 43.1 -62.5 -43.4 32.2 62.1 25.3 118 121 A L H X S+ 0 0 37 -4,-1.7 4,-2.5 2,-0.2 5,-0.3 0.875 111.2 55.2 -70.5 -36.5 28.6 61.3 24.3 119 122 A E H X S+ 0 0 16 -4,-2.2 4,-2.8 1,-0.2 5,-0.4 0.957 111.4 44.6 -58.2 -48.5 29.4 61.9 20.6 120 123 A R H X S+ 0 0 146 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.848 112.3 53.0 -62.1 -39.8 32.2 59.4 20.8 121 124 A W H < S+ 0 0 198 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.920 118.2 34.9 -62.1 -45.0 30.1 56.9 22.7 122 125 A V H < S+ 0 0 15 -4,-2.5 -2,-0.2 1,-0.1 -1,-0.2 0.870 133.5 24.3 -78.7 -37.9 27.3 57.0 20.2 123 126 A Q H >< S- 0 0 15 -4,-2.8 3,-2.3 1,-0.3 2,-0.3 0.613 78.5-159.6-107.4 -17.6 29.3 57.4 16.9 124 127 A G T 3< S- 0 0 48 -4,-2.0 -1,-0.3 -5,-0.4 -2,-0.1 -0.530 80.8 -26.7 62.8-125.1 32.7 56.0 17.8 125 128 A G T 3 S+ 0 0 79 -2,-0.3 -1,-0.3 2,-0.0 2,-0.1 0.417 109.0 126.5 -93.3 4.0 34.8 57.6 15.0 126 129 A F < + 0 0 50 -3,-2.3 -3,-0.1 -6,-0.1 -4,-0.0 -0.409 30.1 167.1 -66.1 130.7 31.8 57.9 12.7 127 130 A Q - 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