==== 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 3UWO . 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 . 385 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16987.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 290 75.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 11.9 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 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 168 43.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 4.7 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 2 0 0 0 2 2 2 0 1 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 63 0, 0.0 2,-0.4 0, 0.0 88,-0.3 0.000 360.0 360.0 360.0-175.3 -12.8 3.7 36.6 2 4 A L E -a 89 0A 14 86,-1.6 88,-3.0 2,-0.1 2,-0.7 -0.997 360.0-146.9-139.3 136.6 -9.6 4.2 38.5 3 5 A F E +a 90 0A 0 -2,-0.4 125,-1.9 86,-0.2 126,-1.6 -0.889 22.6 177.6-110.4 110.4 -6.1 3.7 37.3 4 6 A V E -ab 91 129A 0 86,-2.9 88,-2.8 -2,-0.7 2,-0.3 -0.910 8.1-165.2-113.5 127.7 -3.8 2.5 40.0 5 7 A T E -ab 92 130A 0 124,-2.3 126,-3.0 -2,-0.5 2,-0.5 -0.874 7.8-150.3-112.8 151.7 -0.1 1.6 39.4 6 8 A L E -ab 93 131A 2 86,-2.6 88,-2.3 -2,-0.3 2,-0.4 -0.979 17.5-171.9-120.5 128.0 2.2 -0.3 41.7 7 9 A E E + b 0 132A 0 124,-3.2 126,-3.2 -2,-0.5 86,-0.0 -0.929 27.8 84.7-127.3 144.6 5.9 0.5 41.6 8 10 A G - 0 0 0 -2,-0.4 126,-0.1 124,-0.2 3,-0.1 -0.770 66.9 -62.3 149.3 170.1 8.9 -1.1 43.2 9 11 A P > - 0 0 34 0, 0.0 3,-1.0 0, 0.0 5,-0.4 -0.139 57.6 -89.8 -79.2 172.4 11.5 -3.8 42.8 10 12 A E T 3 S+ 0 0 120 1,-0.2 0, 0.0 2,-0.1 0, 0.0 -0.472 113.4 42.6 -70.7 160.3 10.9 -7.5 42.8 11 13 A G T 3 S+ 0 0 80 -2,-0.1 -1,-0.2 -3,-0.1 -3,-0.0 0.473 84.4 102.2 82.3 1.2 11.1 -8.9 46.4 12 14 A A S < S- 0 0 7 -3,-1.0 -2,-0.1 121,-0.0 -1,-0.0 0.282 96.1-109.2-101.8 11.0 9.1 -6.0 47.9 13 15 A G S > S+ 0 0 29 3,-0.0 4,-2.2 120,-0.0 5,-0.2 0.635 71.9 140.6 72.0 18.8 5.7 -7.9 48.1 14 16 A K H > + 0 0 7 -5,-0.4 4,-2.6 1,-0.2 5,-0.2 0.911 68.7 49.3 -57.8 -43.9 4.1 -6.0 45.3 15 17 A S H > S+ 0 0 68 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.934 112.6 43.8 -66.2 -47.2 2.3 -9.0 43.9 16 18 A T H > S+ 0 0 62 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.885 115.6 50.5 -65.7 -35.0 0.8 -10.3 47.1 17 19 A N H X S+ 0 0 2 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.875 106.9 53.6 -72.2 -35.1 -0.2 -6.7 48.1 18 20 A R H X S+ 0 0 34 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.917 109.1 49.3 -61.4 -42.3 -1.8 -6.2 44.7 19 21 A D H X S+ 0 0 80 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.891 110.2 52.2 -61.5 -39.6 -3.9 -9.4 45.3 20 22 A Y H X S+ 0 0 37 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.953 111.2 45.0 -62.5 -50.1 -4.9 -8.1 48.7 21 23 A L H X S+ 0 0 3 -4,-2.6 4,-2.0 1,-0.2 5,-0.2 0.913 111.0 54.4 -62.0 -41.1 -6.0 -4.8 47.3 22 24 A A H X S+ 0 0 1 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.904 109.4 48.2 -59.4 -41.2 -7.9 -6.6 44.5 23 25 A E H X S+ 0 0 97 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.942 108.6 52.6 -66.4 -44.7 -9.8 -8.7 47.0 24 26 A R H < S+ 0 0 51 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.840 115.9 42.3 -59.9 -34.6 -10.8 -5.7 49.2 25 27 A L H ><>S+ 0 0 0 -4,-2.0 5,-1.9 -5,-0.2 3,-0.7 0.894 113.6 49.5 -78.0 -42.7 -12.2 -4.0 46.2 26 28 A R H ><5S+ 0 0 126 -4,-2.7 3,-2.0 1,-0.2 -2,-0.2 0.895 105.4 58.8 -68.1 -31.0 -13.9 -7.0 44.6 27 29 A E T 3<5S+ 0 0 131 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.752 102.8 54.3 -67.5 -21.4 -15.6 -7.8 48.0 28 30 A R T < 5S- 0 0 128 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.239 126.5-103.4 -94.4 13.5 -17.1 -4.4 47.8 29 31 A G T < 5S+ 0 0 71 -3,-2.0 2,-0.4 1,-0.3 -3,-0.2 0.776 75.7 140.5 71.2 28.3 -18.6 -5.2 44.4 30 32 A I < - 0 0 49 -5,-1.9 2,-0.3 -6,-0.1 -1,-0.3 -0.881 53.4-123.6-102.2 133.7 -16.0 -3.1 42.4 31 33 A E - 0 0 93 -2,-0.4 58,-2.9 56,-0.2 2,-0.4 -0.627 31.3-169.0 -77.7 133.6 -14.7 -4.6 39.1 32 34 A V E -c 89 0A 9 -2,-0.3 2,-0.5 56,-0.2 58,-0.2 -0.990 12.9-163.1-128.7 136.0 -10.9 -4.9 39.1 33 35 A Q E -c 90 0A 59 56,-2.8 58,-2.4 -2,-0.4 2,-0.4 -0.972 12.0-152.1-117.7 122.2 -8.6 -5.7 36.2 34 36 A L E +c 91 0A 49 -2,-0.5 2,-0.3 56,-0.2 58,-0.2 -0.768 28.0 152.0 -93.8 137.2 -5.0 -6.8 37.1 35 37 A T E -c 92 0A 13 56,-2.2 58,-2.9 -2,-0.4 2,-0.3 -0.923 24.6-147.8-153.0 175.6 -2.2 -6.1 34.6 36 38 A R E -c 93 0A 98 -2,-0.3 58,-0.2 56,-0.3 59,-0.1 -0.990 21.5 -94.6-150.1 156.2 1.5 -5.5 34.2 37 39 A E S S+ 0 0 3 56,-2.5 2,-0.1 -2,-0.3 3,-0.1 -0.969 100.4 27.5-129.2 143.1 4.1 -3.6 32.2 38 40 A P S S+ 0 0 10 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.665 130.5 27.9 -73.2 150.5 5.8 -4.2 29.9 39 41 A G + 0 0 0 -2,-0.1 6,-0.1 32,-0.1 5,-0.1 -0.937 45.1 135.0 131.0-162.1 3.2 -6.8 28.9 40 42 A G S S+ 0 0 23 -2,-0.3 -3,-0.1 1,-0.1 3,-0.1 0.329 76.7 50.2 98.3 -12.9 -0.6 -7.2 29.3 41 43 A T S > S- 0 0 10 1,-0.1 4,-2.5 38,-0.0 5,-0.2 -0.937 95.5 -99.2-146.5 164.3 -1.5 -8.2 25.7 42 44 A P H > S+ 0 0 94 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.945 123.3 40.3 -55.1 -47.9 -0.1 -10.8 23.4 43 45 A L H > S+ 0 0 18 1,-0.2 4,-2.3 2,-0.2 3,-0.2 0.920 114.8 52.9 -67.8 -44.2 2.1 -8.4 21.4 44 46 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.840 107.7 51.8 -60.9 -34.2 3.1 -6.5 24.6 45 47 A E H X S+ 0 0 60 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.831 106.5 53.0 -70.8 -29.6 4.2 -9.8 26.2 46 48 A R H X S+ 0 0 100 -4,-1.5 4,-1.7 -5,-0.2 -2,-0.2 0.917 110.4 48.6 -67.2 -38.1 6.3 -10.6 23.1 47 49 A I H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.913 107.8 54.4 -65.7 -42.2 7.9 -7.2 23.7 48 50 A R H X S+ 0 0 42 -4,-2.3 4,-2.0 1,-0.2 5,-0.3 0.926 104.8 55.6 -56.2 -45.0 8.4 -8.0 27.4 49 51 A E H X S+ 0 0 102 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.927 107.5 47.4 -56.3 -45.0 10.2 -11.1 26.4 50 52 A L H < S+ 0 0 8 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.891 112.6 50.3 -64.2 -37.6 12.7 -9.2 24.2 51 53 A L H < S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.800 118.0 37.4 -71.6 -28.2 13.3 -6.7 27.1 52 54 A L H < S+ 0 0 31 -4,-2.0 90,-2.2 -3,-0.2 -2,-0.2 0.736 90.6 99.0 -94.5 -27.5 13.9 -9.4 29.7 53 55 A A S < S- 0 0 33 -4,-2.2 88,-0.1 -5,-0.3 87,-0.0 -0.427 71.6-130.1 -65.8 122.1 15.9 -12.0 27.7 54 56 A P + 0 0 54 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.377 33.1 178.5 -70.9 156.2 19.6 -11.8 28.3 55 57 A S - 0 0 78 2,-0.1 4,-0.1 1,-0.0 0, 0.0 -0.985 43.5-121.4-149.5 158.1 21.6 -11.8 25.1 56 58 A D S S+ 0 0 178 -2,-0.3 -1,-0.0 2,-0.1 0, 0.0 0.633 99.5 78.7 -77.0 -9.5 25.3 -11.6 24.0 57 59 A E S S- 0 0 38 180,-0.0 2,-0.1 -3,-0.0 -2,-0.1 -0.858 88.7-128.6 -98.2 120.5 24.3 -8.4 22.0 58 60 A P - 0 0 109 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 -0.425 19.0-127.5 -68.1 143.9 24.0 -5.4 24.4 59 61 A M - 0 0 26 -4,-0.1 211,-0.0 -2,-0.1 2,-0.0 -0.777 23.2-119.5 -91.2 130.2 20.7 -3.5 24.0 60 62 A A > - 0 0 24 -2,-0.5 4,-2.2 1,-0.1 5,-0.2 -0.345 17.9-124.5 -62.2 148.4 21.1 0.2 23.5 61 63 A A H > S+ 0 0 34 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.902 113.6 53.9 -61.5 -41.9 19.5 2.3 26.2 62 64 A D H > S+ 0 0 41 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.875 107.6 52.1 -59.2 -38.8 17.4 4.2 23.6 63 65 A T H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.937 108.9 49.1 -61.5 -47.7 16.2 0.8 22.3 64 66 A E H X S+ 0 0 1 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.955 113.2 47.1 -58.6 -44.4 15.1 -0.3 25.9 65 67 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.924 113.8 47.0 -62.2 -48.8 13.2 3.0 26.4 66 68 A L H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.871 111.7 50.2 -65.8 -38.2 11.5 2.8 23.0 67 69 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.904 108.7 53.8 -65.9 -38.7 10.5 -0.9 23.5 68 70 A M H X S+ 0 0 16 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.954 113.8 41.7 -60.5 -45.8 9.0 0.0 27.0 69 71 A F H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.816 110.3 56.0 -71.9 -31.1 6.9 2.7 25.4 70 72 A A H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.934 110.3 45.9 -64.3 -46.4 5.9 0.6 22.4 71 73 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.895 112.4 53.1 -61.6 -40.2 4.6 -2.0 24.8 72 74 A R H X S+ 0 0 4 -4,-2.0 4,-2.9 -5,-0.2 5,-0.2 0.919 106.1 51.8 -59.2 -50.8 2.8 0.8 26.8 73 75 A A H X S+ 0 0 7 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.926 113.6 44.3 -53.0 -44.8 1.1 2.2 23.6 74 76 A Q H X S+ 0 0 6 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.928 114.4 48.3 -66.8 -44.2 -0.3 -1.3 22.8 75 77 A H H X>S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-2.3 0.882 109.7 53.3 -67.1 -34.3 -1.3 -2.0 26.4 76 78 A L H <>S+ 0 0 4 -4,-2.9 5,-2.8 3,-0.2 -1,-0.2 0.948 115.7 38.8 -66.5 -44.7 -3.1 1.3 26.8 77 79 A A H <5S+ 0 0 58 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.828 123.9 39.4 -74.2 -35.5 -5.2 0.8 23.7 78 80 A G H <5S- 0 0 44 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.772 135.5 -1.5 -87.5 -27.7 -5.9 -2.9 24.2 79 81 A V T X5S+ 0 0 21 -4,-2.4 4,-2.2 -5,-0.2 -3,-0.2 0.678 120.8 51.2-131.4 -55.7 -6.4 -3.1 27.9 80 82 A I H > S+ 0 0 52 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.926 112.3 49.4 -60.8 -40.2 -11.1 -0.2 27.7 83 85 A A H <>S+ 0 0 0 -4,-2.2 5,-2.4 1,-0.2 3,-0.5 0.928 111.8 47.1 -65.1 -44.1 -11.0 -1.2 31.3 84 86 A L H ><5S+ 0 0 31 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.868 108.8 56.1 -65.5 -33.9 -11.2 2.4 32.5 85 87 A A H 3<5S+ 0 0 91 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.769 103.9 52.7 -69.3 -24.7 -14.1 3.0 30.1 86 88 A R T 3<5S- 0 0 122 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.425 122.4-110.1 -82.8 -9.3 -16.1 0.0 31.6 87 89 A G T < 5 + 0 0 42 -3,-1.2 -56,-0.2 -4,-0.2 -3,-0.2 0.651 67.8 150.6 84.5 18.7 -15.5 1.7 35.0 88 90 A A < - 0 0 0 -5,-2.4 -86,-1.6 -6,-0.2 2,-0.6 -0.419 51.1-119.4 -79.5 159.1 -13.1 -0.9 36.3 89 91 A V E -ac 2 32A 11 -58,-2.9 -56,-2.8 -88,-0.3 2,-0.5 -0.863 28.9-151.6 -92.1 123.5 -10.3 -0.3 38.7 90 92 A V E -ac 3 33A 0 -88,-3.0 -86,-2.9 -2,-0.6 2,-0.7 -0.890 9.0-165.6 -97.9 128.6 -7.0 -1.2 36.9 91 93 A L E -ac 4 34A 0 -58,-2.4 -56,-2.2 -2,-0.5 2,-0.5 -0.936 16.8-171.7-114.3 98.1 -4.2 -2.4 39.3 92 94 A C E -ac 5 35A 0 -88,-2.8 -86,-2.6 -2,-0.7 2,-1.1 -0.852 22.2-139.5-102.1 121.6 -1.1 -2.2 37.0 93 95 A D E S-ac 6 36A 20 -58,-2.9 -56,-2.5 -2,-0.5 -86,-0.1 -0.686 78.7 -12.3 -82.9 103.7 2.2 -3.6 38.1 94 96 A R S S+ 0 0 30 -88,-2.3 2,-0.2 -2,-1.1 -87,-0.1 0.460 70.5 164.1 77.5 141.7 4.7 -0.9 36.8 95 97 A F >> - 0 0 1 -59,-0.1 3,-2.2 -90,-0.1 4,-0.8 -0.744 60.2 -32.4-162.2-155.9 4.0 1.9 34.5 96 98 A T H 3> S+ 0 0 3 1,-0.3 4,-2.3 -2,-0.2 3,-0.2 0.743 125.7 64.2 -57.4 -24.3 5.7 5.2 33.4 97 99 A D H 3> S+ 0 0 4 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.883 100.0 54.8 -63.4 -34.7 7.2 5.9 36.8 98 100 A A H <>>S+ 0 0 10 -3,-2.2 4,-3.1 2,-0.2 5,-0.7 0.842 104.3 55.5 -63.4 -33.3 9.3 2.7 36.2 99 101 A T H X>S+ 0 0 0 -4,-0.8 5,-1.8 -3,-0.2 4,-1.3 0.976 109.7 44.4 -65.2 -48.5 10.4 4.4 32.9 100 102 A Y H <>S+ 0 0 11 -4,-2.3 5,-2.5 3,-0.2 -2,-0.2 0.910 121.0 41.9 -57.7 -41.2 11.7 7.4 34.8 101 103 A A H <>S+ 0 0 0 -4,-2.3 5,-2.2 3,-0.2 -2,-0.2 0.952 125.5 28.2 -74.1 -52.3 13.3 5.2 37.4 102 104 A Y H <>S+ 0 0 16 -4,-3.1 5,-1.3 3,-0.2 -3,-0.2 0.940 134.2 28.9 -77.8 -53.6 14.8 2.4 35.3 103 105 A Q T <> - 0 0 64 0, 0.0 4,-1.7 0, 0.0 3,-0.7 -0.287 22.4-132.8 -58.0 142.5 17.1 12.5 29.9 111 113 A E H 3> S+ 0 0 123 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.868 105.4 57.0 -61.0 -40.3 14.0 13.2 31.8 112 114 A A H 3> S+ 0 0 72 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.813 103.3 52.8 -65.1 -31.7 12.7 15.4 29.1 113 115 A R H <> S+ 0 0 91 -3,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.939 111.3 46.9 -68.8 -41.2 12.9 12.7 26.5 114 116 A I H X S+ 0 0 0 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.915 112.1 51.3 -63.3 -45.9 10.9 10.4 28.7 115 117 A A H X S+ 0 0 37 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.870 107.2 52.1 -59.2 -42.2 8.3 13.1 29.3 116 118 A A H X S+ 0 0 61 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.932 112.3 46.0 -62.5 -39.6 7.9 13.8 25.6 117 119 A L H X S+ 0 0 9 -4,-2.0 4,-3.2 2,-0.2 5,-0.4 0.907 109.9 54.6 -68.8 -38.5 7.2 10.1 25.0 118 120 A E H X S+ 0 0 17 -4,-2.6 4,-2.5 1,-0.2 5,-0.4 0.955 111.2 45.5 -59.9 -45.6 4.8 10.0 28.0 119 121 A S H X S+ 0 0 55 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.915 114.9 47.7 -67.2 -37.3 2.9 12.9 26.4 120 122 A F H < S+ 0 0 23 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.972 119.8 35.5 -65.1 -53.9 2.9 11.3 23.0 121 123 A V H < S+ 0 0 13 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.855 129.3 30.4 -70.8 -37.7 1.8 7.8 24.0 122 124 A Q H >< S- 0 0 1 -4,-2.5 3,-2.1 -5,-0.4 2,-0.2 0.583 79.3-157.6-103.6 -16.3 -0.6 8.7 26.9 123 125 A G T 3< S- 0 0 32 -4,-1.7 -1,-0.3 -5,-0.4 -2,-0.1 -0.521 76.7 -27.0 68.6-135.2 -2.1 12.1 26.0 124 126 A D T 3 S+ 0 0 159 -2,-0.2 2,-0.3 2,-0.0 -1,-0.3 0.355 105.8 124.9 -93.9 4.1 -3.3 13.5 29.3 125 127 A L < + 0 0 30 -3,-2.1 -3,-0.1 -6,-0.1 3,-0.0 -0.507 28.5 158.5 -71.6 127.0 -3.8 10.0 30.9 126 128 A R - 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