==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 02-DEC-11 3UWK . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR J.Y.CHOI,M.S.PLUMMER,J.STARR,C.R.DESBONNET,H.H.SOUTTER,J.CHA . 398 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18870.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 306 76.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 11.6 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 . 23 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 180 45.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 4.5 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 3 0 1 1 2 2 2 0 0 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 6 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 3 A G 0 0 64 0, 0.0 2,-0.4 0, 0.0 88,-0.2 0.000 360.0 360.0 360.0 176.4 25.8 -12.8 -22.4 2 4 A L E -a 89 0A 10 86,-2.2 88,-3.1 81,-0.1 2,-0.7 -0.998 360.0-150.1-135.3 141.8 25.1 -12.5 -18.7 3 5 A F E +a 90 0A 0 -2,-0.4 125,-2.8 86,-0.2 126,-1.5 -0.894 22.6 173.0-115.3 105.2 23.4 -9.7 -16.8 4 6 A V E -ab 91 129A 0 86,-2.4 88,-2.6 -2,-0.7 2,-0.3 -0.931 9.9-165.6-117.1 129.6 24.5 -9.5 -13.2 5 7 A T E -ab 92 130A 0 124,-2.1 126,-3.3 -2,-0.5 2,-0.5 -0.868 8.0-150.8-114.5 152.6 23.6 -6.7 -10.9 6 8 A L E -ab 93 131A 1 86,-2.5 88,-2.8 -2,-0.3 2,-0.3 -0.988 17.9-177.0-122.8 129.7 25.0 -5.6 -7.5 7 9 A E E + b 0 132A 0 124,-2.7 126,-3.1 -2,-0.5 86,-0.0 -0.892 30.5 70.6-124.7 151.6 22.9 -4.0 -4.8 8 10 A G S S- 0 0 1 -2,-0.3 126,-0.1 124,-0.2 2,-0.1 -0.726 81.1 -43.9 135.5-176.5 23.5 -2.5 -1.4 9 11 A P > - 0 0 28 0, 0.0 3,-1.6 0, 0.0 5,-0.4 -0.418 50.2-117.4 -84.7 161.7 25.2 0.6 0.1 10 12 A E G > S+ 0 0 95 1,-0.3 3,-1.4 2,-0.2 4,-0.4 0.859 111.1 65.7 -72.7 -34.4 28.6 1.8 -1.1 11 13 A G G 3 S+ 0 0 24 1,-0.2 -1,-0.3 129,-0.2 130,-0.0 0.419 84.7 83.7 -55.7 1.6 30.3 1.3 2.3 12 14 A A G < S- 0 0 6 -3,-1.6 -1,-0.2 121,-0.1 -2,-0.2 0.455 108.7-109.0 -94.4 0.3 29.6 -2.4 1.6 13 15 A G S <> S+ 0 0 22 -3,-1.4 4,-2.3 3,-0.0 5,-0.3 0.675 71.4 142.3 82.4 18.6 32.7 -3.1 -0.6 14 16 A K H > + 0 0 2 -5,-0.4 4,-2.5 -4,-0.4 5,-0.1 0.902 69.4 48.7 -54.7 -45.8 30.5 -3.5 -3.7 15 17 A S H > S+ 0 0 67 -5,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.914 112.9 44.0 -69.0 -44.9 33.1 -1.8 -5.8 16 18 A T H > S+ 0 0 64 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.853 115.7 49.6 -71.8 -33.2 36.1 -3.8 -4.7 17 19 A N H X S+ 0 0 2 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.844 107.7 53.8 -72.4 -33.9 34.1 -7.0 -4.9 18 20 A R H X S+ 0 0 37 -4,-2.5 4,-2.8 -5,-0.3 -2,-0.2 0.916 109.0 49.0 -61.9 -43.3 32.9 -6.1 -8.4 19 21 A D H X S+ 0 0 82 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.878 110.6 52.1 -61.8 -39.6 36.6 -5.7 -9.4 20 22 A Y H X S+ 0 0 39 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.957 112.7 43.5 -58.6 -52.9 37.3 -9.1 -7.8 21 23 A L H X S+ 0 0 6 -4,-2.7 4,-1.5 1,-0.2 -2,-0.2 0.908 111.6 54.6 -61.5 -42.7 34.5 -10.7 -9.8 22 24 A A H X S+ 0 0 1 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.898 106.5 52.1 -61.6 -35.9 35.5 -8.9 -13.0 23 25 A E H X S+ 0 0 131 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.931 106.6 52.9 -66.8 -39.8 39.1 -10.2 -12.7 24 26 A R H < S+ 0 0 79 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.793 113.9 43.8 -63.5 -30.1 37.9 -13.8 -12.3 25 27 A L H ><>S+ 0 0 0 -4,-1.5 5,-1.5 -5,-0.2 3,-1.3 0.925 112.8 48.8 -82.0 -45.4 35.9 -13.4 -15.5 26 28 A R H 3<5S+ 0 0 129 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.863 103.6 59.8 -65.7 -34.7 38.5 -11.7 -17.6 27 29 A E T 3<5S+ 0 0 101 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.1 0.626 110.6 51.7 -67.5 -11.2 41.3 -14.2 -16.7 28 30 A R T < 5S- 0 0 113 -3,-1.3 -3,-0.1 -5,-0.2 0, 0.0 -0.334 126.6 -71.5 -99.8-166.4 38.9 -16.7 -18.3 29 31 A G T 5S+ 0 0 87 -2,-0.1 -3,-0.2 2,-0.0 2,-0.1 0.740 90.7 130.2 -46.2 -18.4 37.5 -16.1 -21.8 30 32 A I < - 0 0 42 -5,-1.5 2,-0.4 -6,-0.1 -2,-0.1 -0.195 50.8-152.6 -98.3 131.0 35.2 -13.3 -20.6 31 33 A E - 0 0 80 56,-0.3 58,-3.2 55,-0.1 2,-0.4 -0.648 23.6-161.8 -73.8 130.2 34.4 -9.8 -21.7 32 34 A V E -c 89 0A 9 -2,-0.4 2,-0.6 56,-0.2 58,-0.2 -0.950 10.1-164.7-115.6 134.2 33.2 -7.7 -18.7 33 35 A Q E -c 90 0A 57 56,-3.2 58,-2.3 -2,-0.4 2,-0.3 -0.968 10.8-158.5-114.8 116.0 31.3 -4.5 -19.1 34 36 A L E +c 91 0A 44 -2,-0.6 2,-0.3 56,-0.2 58,-0.2 -0.698 26.5 148.5 -87.9 142.2 31.2 -2.5 -15.8 35 37 A T E -c 92 0A 11 56,-2.3 58,-2.9 -2,-0.3 2,-0.3 -0.962 26.4-149.6-163.6 177.3 28.4 -0.0 -15.4 36 38 A R E -c 93 0A 94 -2,-0.3 58,-0.2 56,-0.3 59,-0.1 -0.989 22.2 -91.0-156.4 154.0 26.2 1.7 -12.9 37 39 A E S S+ 0 0 4 56,-3.0 2,-0.1 -2,-0.3 3,-0.1 -0.967 98.6 29.7-128.8 146.8 22.7 3.2 -12.4 38 40 A P S S+ 0 0 12 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.566 130.1 22.0 -68.6 142.8 21.5 5.8 -12.7 39 41 A G + 0 0 0 -2,-0.1 6,-0.1 32,-0.1 5,-0.1 -0.935 46.1 139.3 139.1-153.0 24.0 6.7 -15.3 40 42 A G S S+ 0 0 25 -2,-0.3 -3,-0.1 1,-0.2 3,-0.1 0.317 75.7 53.4 96.3 -8.6 26.3 4.7 -17.7 41 43 A T S > S- 0 0 19 1,-0.1 4,-2.5 38,-0.0 5,-0.3 -0.946 96.8-101.3-142.8 161.0 25.9 6.8 -20.9 42 44 A P H > S+ 0 0 115 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.903 124.4 41.8 -49.6 -46.3 26.5 10.6 -21.3 43 45 A L H > S+ 0 0 74 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.932 113.3 51.8 -69.6 -45.5 22.7 11.2 -21.1 44 46 A A H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.857 109.2 52.6 -54.0 -31.3 22.0 8.8 -18.3 45 47 A E H X S+ 0 0 49 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.814 104.5 54.5 -80.7 -29.0 24.8 10.5 -16.4 46 48 A R H X S+ 0 0 179 -4,-1.4 4,-1.5 -5,-0.3 -2,-0.2 0.920 110.3 47.3 -66.1 -41.8 23.2 13.9 -16.9 47 49 A I H X S+ 0 0 25 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.914 106.6 57.6 -62.7 -46.5 20.0 12.3 -15.4 48 50 A R H X S+ 0 0 38 -4,-2.7 4,-2.1 1,-0.2 5,-0.3 0.878 104.2 53.3 -40.9 -44.7 22.2 10.9 -12.5 49 51 A E H X S+ 0 0 110 -4,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.900 107.2 49.5 -70.7 -36.6 23.2 14.5 -11.8 50 52 A L H < S+ 0 0 109 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.875 114.2 47.7 -64.3 -37.1 19.6 15.7 -11.6 51 53 A L H < S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.822 118.8 35.9 -73.6 -33.2 18.9 12.8 -9.2 52 54 A L H < S+ 0 0 23 -4,-2.1 98,-2.0 -5,-0.2 -2,-0.2 0.737 91.4 96.5 -97.0 -24.4 21.8 13.2 -6.8 53 55 A A S < S- 0 0 49 -4,-2.1 -4,-0.0 -5,-0.3 0, 0.0 -0.511 74.9-126.6 -73.8 121.0 22.3 16.9 -6.6 54 56 A P - 0 0 78 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.315 33.7-176.0 -62.2 150.1 20.5 18.5 -3.6 55 57 A S - 0 0 80 2,-0.1 4,-0.1 1,-0.1 0, 0.0 -0.969 40.6-126.6-146.1 157.6 18.1 21.3 -4.3 56 58 A D S S+ 0 0 171 -2,-0.3 -1,-0.1 2,-0.1 0, 0.0 0.639 100.4 76.6 -81.1 -15.6 15.9 23.9 -2.6 57 59 A E S S- 0 0 156 -3,-0.0 2,-0.2 0, 0.0 -1,-0.1 -0.881 91.7-131.4 -89.5 110.0 13.1 22.6 -4.7 58 60 A P - 0 0 114 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 -0.438 21.4-123.1 -61.5 128.8 12.1 19.2 -3.2 59 61 A M - 0 0 52 -2,-0.2 5,-0.1 -4,-0.1 -4,-0.0 -0.601 22.6-119.7 -79.6 125.1 11.8 16.6 -5.9 60 62 A A > - 0 0 56 -2,-0.5 4,-2.0 1,-0.1 5,-0.2 -0.285 18.8-125.0 -57.1 144.0 8.5 14.8 -6.1 61 63 A A H > S+ 0 0 38 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.881 112.6 52.8 -58.7 -38.4 8.7 11.1 -5.5 62 64 A D H > S+ 0 0 109 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.891 108.0 52.8 -66.8 -36.6 7.0 10.3 -8.8 63 65 A T H > S+ 0 0 68 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.912 109.0 48.0 -57.1 -48.6 9.6 12.6 -10.5 64 66 A E H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.895 113.4 49.0 -59.4 -44.3 12.5 10.6 -8.8 65 67 A L H X S+ 0 0 6 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.938 112.4 46.3 -64.0 -50.4 10.9 7.3 -9.9 66 68 A L H X S+ 0 0 100 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.866 111.6 51.4 -61.1 -38.8 10.3 8.4 -13.5 67 69 A L H X S+ 0 0 37 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.898 107.3 53.7 -64.0 -41.4 13.9 9.9 -13.8 68 70 A M H X S+ 0 0 14 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.925 112.6 43.9 -56.1 -46.3 15.3 6.6 -12.6 69 71 A F H X S+ 0 0 6 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.828 109.7 55.7 -71.8 -32.3 13.4 4.7 -15.3 70 72 A A H X S+ 0 0 45 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.930 110.1 46.1 -59.4 -46.5 14.3 7.3 -18.0 71 73 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.905 112.0 52.7 -62.7 -39.4 18.0 6.7 -17.2 72 74 A R H X S+ 0 0 5 -4,-1.9 4,-3.0 -5,-0.2 5,-0.2 0.912 106.3 52.4 -65.1 -44.3 17.4 3.0 -17.2 73 75 A A H X S+ 0 0 47 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.906 113.7 43.2 -57.3 -43.2 15.7 3.1 -20.7 74 76 A Q H X S+ 0 0 80 -4,-1.8 4,-2.9 2,-0.2 5,-0.2 0.915 115.0 50.0 -67.3 -42.5 18.7 4.9 -22.2 75 77 A H H X>S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 5,-2.3 0.884 108.0 52.4 -67.6 -41.4 21.2 2.7 -20.4 76 78 A L H <>S+ 0 0 2 -4,-3.0 5,-2.7 3,-0.2 -1,-0.2 0.932 117.4 39.3 -61.0 -45.4 19.5 -0.5 -21.6 77 79 A A H <5S+ 0 0 69 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.853 122.3 40.1 -71.5 -36.4 19.7 0.7 -25.2 78 80 A G H <5S- 0 0 45 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.775 137.0 -4.3 -87.2 -24.4 23.1 2.3 -25.0 79 81 A V T X5S+ 0 0 19 -4,-2.3 4,-2.3 -5,-0.2 -3,-0.2 0.652 119.8 54.2-137.3 -53.2 25.0 -0.2 -23.0 80 82 A I H > S+ 0 0 48 0, 0.0 4,-1.4 0, 0.0 6,-0.2 0.942 110.3 50.9 -56.4 -47.5 24.5 -4.3 -26.7 83 85 A A H ><>S+ 0 0 0 -4,-2.3 5,-2.4 1,-0.2 3,-0.7 0.943 112.5 45.4 -50.8 -53.2 26.9 -5.9 -24.1 84 86 A L H ><5S+ 0 0 30 -4,-2.2 3,-1.7 1,-0.3 -1,-0.2 0.879 107.0 62.4 -60.7 -37.8 24.7 -8.9 -23.7 85 87 A A H 3<5S+ 0 0 85 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.809 104.6 44.8 -55.7 -39.2 24.4 -9.1 -27.5 86 88 A R T <<5S- 0 0 121 -4,-1.4 -1,-0.3 -3,-0.7 -2,-0.2 0.196 123.6-100.5 -98.3 18.1 28.1 -9.7 -28.0 87 89 A G T < 5S+ 0 0 45 -3,-1.7 -56,-0.3 1,-0.2 -3,-0.2 0.601 72.7 147.2 83.7 15.7 28.3 -12.3 -25.2 88 90 A A < - 0 0 0 -5,-2.4 -86,-2.2 -6,-0.2 2,-0.6 -0.291 50.2-120.2 -81.5 164.6 29.7 -10.0 -22.5 89 91 A V E -ac 2 32A 11 -58,-3.2 -56,-3.2 -88,-0.2 2,-0.5 -0.924 24.7-150.9-103.1 125.2 29.1 -10.2 -18.8 90 92 A V E -ac 3 33A 0 -88,-3.1 -86,-2.4 -2,-0.6 2,-0.6 -0.855 9.4-168.8 -96.0 129.9 27.5 -7.0 -17.5 91 93 A L E -ac 4 34A 0 -58,-2.3 -56,-2.3 -2,-0.5 2,-0.6 -0.964 17.7-172.3-119.2 100.9 28.3 -6.2 -13.8 92 94 A C E -ac 5 35A 0 -88,-2.6 -86,-2.5 -2,-0.6 2,-0.9 -0.899 23.6-137.4-109.9 118.6 26.0 -3.3 -13.1 93 95 A D E S-ac 6 36A 24 -58,-2.9 -56,-3.0 -2,-0.6 -86,-0.2 -0.705 78.7 -12.3 -77.8 105.9 26.1 -1.3 -9.9 94 96 A R + 0 0 32 -88,-2.8 2,-0.2 -2,-0.9 -57,-0.1 0.585 69.3 166.6 69.6 140.6 22.3 -1.0 -9.0 95 97 A F >> - 0 0 0 -59,-0.1 3,-1.5 -90,-0.1 4,-0.9 -0.633 60.4 -36.4-152.1-145.7 19.3 -1.7 -11.1 96 98 A T H 3> S+ 0 0 3 1,-0.3 4,-2.2 2,-0.2 3,-0.4 0.834 125.6 66.4 -69.9 -24.8 15.5 -2.1 -10.6 97 99 A D H 3> S+ 0 0 3 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.909 99.7 54.6 -53.6 -37.2 15.9 -3.8 -7.3 98 100 A A H <>>S+ 0 0 9 -3,-1.5 4,-3.5 2,-0.2 5,-0.6 0.823 102.9 55.3 -65.1 -34.6 17.3 -0.5 -6.1 99 101 A T H X>S+ 0 0 0 -4,-0.9 5,-1.8 -3,-0.4 4,-1.0 0.961 109.8 45.9 -62.7 -48.4 14.1 1.2 -7.4 100 102 A Y H <>S+ 0 0 13 -4,-2.2 5,-2.7 3,-0.2 -2,-0.2 0.906 120.0 41.5 -57.8 -42.3 12.0 -1.2 -5.2 101 103 A A H <>S+ 0 0 0 -4,-2.3 5,-2.5 -5,-0.2 -2,-0.2 0.960 126.5 27.5 -76.3 -50.4 14.3 -0.6 -2.3 102 104 A Y H <>S+ 0 0 17 -4,-3.5 5,-2.0 3,-0.2 6,-0.2 0.965 133.8 29.4 -80.7 -49.0 14.9 3.2 -2.5 103 105 A Q T <> - 0 0 80 0, 0.0 4,-1.3 0, 0.0 3,-1.0 -0.224 24.4-132.1 -55.7 129.0 3.4 1.5 -4.2 111 113 A E H 3> S+ 0 0 131 1,-0.2 4,-3.4 2,-0.2 5,-0.3 0.898 106.0 64.7 -45.5 -39.7 5.3 -1.6 -5.5 112 114 A A H 3> S+ 0 0 75 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.880 99.0 51.9 -57.3 -37.2 2.6 -1.8 -8.3 113 115 A R H <> S+ 0 0 174 -3,-1.0 4,-1.6 2,-0.2 -1,-0.2 0.906 112.8 44.0 -65.5 -41.8 3.7 1.5 -9.7 114 116 A I H X S+ 0 0 0 -4,-1.3 4,-2.7 -3,-0.2 -2,-0.2 0.924 111.6 53.6 -67.4 -45.3 7.3 0.4 -9.8 115 117 A A H X S+ 0 0 24 -4,-3.4 4,-2.2 1,-0.2 5,-0.2 0.897 106.9 53.0 -59.3 -36.9 6.3 -3.0 -11.3 116 118 A A H X S+ 0 0 59 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.931 112.1 43.3 -66.5 -44.0 4.4 -1.3 -14.1 117 119 A L H X S+ 0 0 34 -4,-1.6 4,-2.9 2,-0.2 5,-0.3 0.887 109.5 58.2 -62.7 -42.1 7.4 0.9 -15.1 118 120 A E H X S+ 0 0 4 -4,-2.7 4,-2.6 1,-0.2 5,-0.3 0.940 110.0 43.6 -52.8 -51.9 9.7 -2.1 -14.9 119 121 A S H X S+ 0 0 11 -4,-2.2 4,-1.6 -5,-0.2 -1,-0.2 0.933 114.6 49.4 -64.2 -43.4 7.6 -4.0 -17.4 120 122 A F H < S+ 0 0 166 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.951 119.7 36.0 -59.1 -47.1 7.2 -1.0 -19.7 121 123 A V H < S+ 0 0 23 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.908 128.4 30.2 -76.2 -42.8 10.9 -0.1 -19.8 122 124 A Q H >< S- 0 0 0 -4,-2.6 3,-2.2 -5,-0.3 -1,-0.2 0.495 79.1-158.3 -96.8 -13.1 12.5 -3.6 -19.7 123 125 A G T 3< S- 0 0 34 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.1 -0.444 77.3 -26.2 56.2-128.7 10.1 -5.9 -21.5 124 126 A D T 3 S+ 0 0 52 -2,-0.2 2,-0.3 2,-0.0 -1,-0.3 0.448 106.1 124.7 -91.4 -0.2 11.0 -9.4 -20.2 125 127 A L < + 0 0 38 -3,-2.2 -3,-0.1 -6,-0.1 3,-0.0 -0.456 29.8 159.6 -67.6 120.8 14.6 -8.5 -19.5 126 128 A R - 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