==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 27-MAR-12 4EDH . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; . AUTHOR K.TAN,G.JOACHIMIAK,R.JEDRZEJCZAK,J.SACCHETTINI,A.JOACHIMIAK, . 417 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18128.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 318 76.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 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 . 26 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 45.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 4.3 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 1 0 0 2 2 1 1 0 0 2 2 1 1 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 2 A T 0 0 149 0, 0.0 85,-0.1 0, 0.0 84,-0.1 0.000 360.0 360.0 360.0 7.1 19.4 -2.1 -6.1 2 3 A G - 0 0 19 83,-1.3 2,-0.4 88,-0.0 88,-0.2 0.059 360.0-115.4 -82.1-163.4 16.9 -1.5 -3.3 3 4 A L E -a 90 0A 4 86,-1.6 88,-3.0 2,-0.1 2,-0.7 -0.994 13.3-146.1-142.6 134.1 13.8 -3.4 -2.4 4 5 A F E +a 91 0A 0 -2,-0.4 125,-2.3 86,-0.2 126,-1.6 -0.888 22.6 176.4-107.6 109.0 10.2 -2.1 -2.5 5 6 A V E -ab 92 130A 0 86,-2.9 88,-2.8 -2,-0.7 2,-0.3 -0.951 7.4-166.7-115.1 131.3 8.0 -3.5 0.2 6 7 A T E -ab 93 131A 0 124,-2.4 126,-2.9 -2,-0.5 2,-0.4 -0.862 10.0-147.0-116.2 154.3 4.4 -2.5 0.7 7 8 A L E +ab 94 132A 0 86,-2.4 88,-2.1 -2,-0.3 2,-0.3 -0.977 25.0 170.0-121.3 132.8 2.0 -3.0 3.6 8 9 A E E + b 0 133A 0 124,-2.8 126,-3.1 -2,-0.4 86,-0.0 -0.880 12.4 107.2-139.3 163.4 -1.8 -3.5 3.0 9 10 A G - 0 0 0 -2,-0.3 126,-0.2 124,-0.2 3,-0.1 -0.746 61.6 -50.1 147.0 168.8 -4.9 -4.5 4.8 10 11 A P S > S- 0 0 4 0, 0.0 3,-1.7 0, 0.0 5,-0.3 -0.065 77.1 -68.0 -57.6 163.9 -8.2 -3.2 6.2 11 12 A E T 3 S+ 0 0 63 1,-0.2 134,-0.2 2,-0.1 133,-0.2 -0.323 122.8 14.0 -52.2 130.9 -8.5 -0.2 8.6 12 13 A G T 3 S+ 0 0 19 -3,-0.1 -1,-0.2 132,-0.1 132,-0.1 0.570 84.0 127.2 79.9 9.9 -6.9 -1.0 11.9 13 14 A A S < S- 0 0 2 -3,-1.7 -2,-0.1 121,-0.1 -1,-0.1 0.753 85.1-100.9 -71.2 -23.0 -5.1 -4.2 10.7 14 15 A G S > S+ 0 0 16 -4,-0.2 4,-2.4 -5,-0.1 5,-0.2 0.640 75.9 138.9 110.3 21.7 -1.8 -2.9 12.0 15 16 A K H > S+ 0 0 14 -5,-0.3 4,-2.2 2,-0.2 5,-0.2 0.952 77.7 40.7 -59.1 -52.7 -0.1 -1.6 8.9 16 17 A S H > S+ 0 0 67 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.924 116.4 51.0 -67.9 -42.0 1.4 1.5 10.4 17 18 A T H > S+ 0 0 76 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.923 114.7 41.9 -55.7 -50.0 2.4 -0.3 13.6 18 19 A N H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.743 104.8 64.4 -80.3 -22.5 4.2 -3.1 11.8 19 20 A R H X S+ 0 0 47 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.942 107.6 43.8 -56.1 -47.7 5.8 -0.8 9.3 20 21 A D H X S+ 0 0 82 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.887 112.1 53.0 -71.0 -34.3 7.7 0.8 12.2 21 22 A Y H X S+ 0 0 43 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.960 111.6 44.9 -61.7 -51.5 8.4 -2.7 13.7 22 23 A L H X S+ 0 0 1 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.890 109.5 57.1 -61.5 -39.7 9.9 -3.9 10.5 23 24 A A H X S+ 0 0 1 -4,-2.2 4,-2.9 -5,-0.2 -1,-0.2 0.918 108.3 46.4 -57.1 -43.3 11.9 -0.7 10.1 24 25 A E H X S+ 0 0 110 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.905 110.2 52.6 -69.4 -38.9 13.5 -1.2 13.4 25 26 A R H < S+ 0 0 35 -4,-2.2 4,-0.3 1,-0.2 -1,-0.2 0.891 115.7 41.4 -62.4 -38.5 14.4 -4.8 12.7 26 27 A L H ><>S+ 0 0 0 -4,-2.4 5,-1.7 -5,-0.2 3,-1.3 0.924 114.3 49.6 -74.0 -45.2 16.0 -3.8 9.5 27 28 A R H ><5S+ 0 0 127 -4,-2.9 3,-1.9 1,-0.3 -2,-0.2 0.855 103.6 60.3 -64.8 -33.7 17.8 -0.7 10.8 28 29 A E T 3<5S+ 0 0 120 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.676 103.6 53.7 -64.0 -19.8 19.2 -2.7 13.7 29 30 A R T < 5S- 0 0 130 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.275 126.6-100.8 -99.7 7.9 20.9 -4.8 11.1 30 31 A G T < 5S+ 0 0 73 -3,-1.9 2,-0.4 1,-0.3 -3,-0.2 0.722 74.9 141.4 84.7 23.4 22.5 -1.9 9.4 31 32 A I < - 0 0 30 -5,-1.7 2,-0.4 -8,-0.1 -1,-0.3 -0.827 52.9-123.6-101.8 134.9 20.1 -1.6 6.5 32 33 A E - 0 0 102 -2,-0.4 58,-2.5 56,-0.2 2,-0.4 -0.640 33.4-172.4 -74.5 127.4 18.9 1.8 5.1 33 34 A V E -c 90 0A 10 -2,-0.4 2,-0.5 56,-0.2 58,-0.2 -0.985 15.8-160.0-129.6 126.9 15.2 2.0 5.3 34 35 A Q E -c 91 0A 61 56,-3.0 58,-2.6 -2,-0.4 2,-0.4 -0.924 14.7-156.5-103.0 121.9 12.9 4.7 3.8 35 36 A L E +c 92 0A 31 -2,-0.5 2,-0.3 56,-0.2 58,-0.2 -0.833 25.1 148.5-102.7 137.5 9.5 4.8 5.4 36 37 A T E -c 93 0A 10 56,-2.2 58,-2.5 -2,-0.4 2,-0.3 -0.899 24.8-149.3-156.0 178.1 6.5 6.3 3.5 37 38 A R E -c 94 0A 82 -2,-0.3 58,-0.2 56,-0.3 59,-0.1 -0.989 22.1 -89.7-156.2 156.8 2.7 6.1 3.0 38 39 A E S S+ 0 0 5 56,-2.5 2,-0.1 -2,-0.3 3,-0.1 -0.955 97.3 29.7-134.1 152.8 -0.0 6.6 0.5 39 40 A P S S+ 0 0 13 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.621 130.5 24.5 -67.3 147.2 -1.8 8.6 -0.5 40 41 A G + 0 0 0 -2,-0.1 36,-0.1 9,-0.1 6,-0.1 -0.952 45.1 144.2 132.6-158.8 0.8 11.1 0.4 41 42 A G S S+ 0 0 22 -2,-0.3 -3,-0.1 1,-0.1 3,-0.1 0.178 75.0 48.2 106.9 -16.4 4.6 10.9 0.9 42 43 A T S > S- 0 0 11 1,-0.1 4,-3.0 38,-0.0 5,-0.2 -0.942 94.2-100.6-143.9 162.9 5.5 14.4 -0.5 43 44 A P H > S+ 0 0 95 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.934 124.3 41.6 -55.0 -48.7 4.2 17.9 0.2 44 45 A L H > S+ 0 0 17 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.912 114.6 51.5 -64.2 -43.6 2.1 17.9 -3.0 45 46 A A H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.873 107.5 53.9 -63.1 -33.2 1.0 14.3 -2.5 46 47 A E H X S+ 0 0 46 -4,-3.0 4,-2.0 2,-0.2 -1,-0.2 0.852 106.1 52.0 -68.4 -33.7 -0.1 15.2 1.0 47 48 A R H X S+ 0 0 101 -4,-1.6 4,-1.6 -5,-0.2 -2,-0.2 0.892 110.0 48.8 -66.5 -37.2 -2.2 18.0 -0.3 48 49 A I H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.923 107.6 55.7 -67.6 -41.9 -3.9 15.5 -2.7 49 50 A R H X S+ 0 0 60 -4,-2.5 4,-2.0 1,-0.2 5,-0.2 0.913 104.3 54.0 -51.3 -46.9 -4.4 13.2 0.3 50 51 A E H X S+ 0 0 100 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.900 108.2 48.5 -59.7 -40.1 -6.3 16.0 2.0 51 52 A L H < S+ 0 0 8 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.867 111.8 50.8 -64.9 -36.5 -8.6 16.4 -0.9 52 53 A L H < S+ 0 0 0 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.827 118.2 36.5 -71.0 -31.4 -9.2 12.6 -1.0 53 54 A L H < S+ 0 0 30 -4,-2.0 100,-2.3 -5,-0.2 -2,-0.2 0.720 89.3 100.4 -97.3 -23.3 -10.0 12.4 2.7 54 55 A A S < S- 0 0 35 -4,-2.0 98,-0.1 -5,-0.2 97,-0.0 -0.487 71.2-125.9 -75.6 124.0 -12.0 15.5 3.5 55 56 A P + 0 0 29 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.334 34.3 177.8 -63.4 149.4 -15.7 15.1 3.6 56 57 A S - 0 0 72 2,-0.1 4,-0.1 1,-0.0 0, 0.0 -0.987 43.8-126.1-150.1 151.7 -17.8 17.4 1.4 57 58 A D S S+ 0 0 175 -2,-0.3 -1,-0.0 2,-0.1 0, 0.0 0.610 98.1 82.8 -71.8 -13.3 -21.4 18.0 0.5 58 59 A E S S- 0 0 37 197,-0.0 2,-0.1 -3,-0.0 -2,-0.1 -0.846 87.6-130.5 -91.0 116.1 -20.2 17.6 -3.1 59 60 A P - 0 0 109 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 -0.435 17.8-128.7 -67.8 139.6 -20.0 14.0 -3.9 60 61 A M - 0 0 25 -4,-0.1 228,-0.0 -2,-0.1 2,-0.0 -0.780 22.1-120.5 -89.5 125.9 -16.7 13.0 -5.5 61 62 A A > - 0 0 24 -2,-0.5 4,-2.4 1,-0.1 3,-0.3 -0.358 19.0-123.6 -62.8 143.8 -17.0 11.0 -8.8 62 63 A A H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.893 113.4 53.9 -57.5 -38.3 -15.4 7.6 -8.6 63 64 A D H > S+ 0 0 40 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.871 107.4 51.0 -63.7 -37.8 -13.2 8.5 -11.6 64 65 A T H > S+ 0 0 0 -3,-0.3 4,-2.7 2,-0.2 5,-0.2 0.930 110.1 49.2 -63.5 -47.1 -12.0 11.6 -9.8 65 66 A E H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.941 113.4 47.0 -57.4 -46.5 -11.1 9.6 -6.7 66 67 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.930 113.5 47.2 -61.4 -46.9 -9.2 7.1 -8.8 67 68 A L H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.879 111.8 50.5 -66.5 -38.2 -7.4 9.7 -10.8 68 69 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.900 108.3 52.8 -64.6 -41.6 -6.4 11.7 -7.6 69 70 A M H X S+ 0 0 15 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.932 113.9 42.9 -60.4 -42.8 -5.1 8.5 -6.0 70 71 A F H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.825 109.9 56.0 -74.9 -29.6 -2.9 7.9 -9.1 71 72 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.930 109.9 46.3 -64.8 -45.6 -1.8 11.5 -9.3 72 73 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.916 112.2 52.1 -61.6 -41.3 -0.6 11.4 -5.8 73 74 A R H X S+ 0 0 5 -4,-2.0 4,-3.0 -5,-0.2 5,-0.2 0.909 106.4 52.7 -61.2 -42.7 1.1 8.0 -6.6 74 75 A A H X S+ 0 0 7 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.913 112.6 44.9 -58.9 -42.3 2.9 9.5 -9.7 75 76 A Q H X S+ 0 0 4 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.912 113.9 49.1 -69.1 -42.0 4.3 12.3 -7.5 76 77 A H H X>S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-2.0 0.893 110.9 50.5 -65.3 -42.9 5.3 10.0 -4.7 77 78 A L H <>S+ 0 0 4 -4,-3.0 5,-2.5 3,-0.2 -1,-0.2 0.926 115.6 42.1 -59.2 -46.3 7.0 7.6 -7.2 78 79 A A H <5S+ 0 0 53 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.893 123.7 36.0 -70.3 -38.6 9.0 10.4 -8.8 79 80 A G H <5S+ 0 0 45 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.775 135.2 1.6 -89.4 -29.7 9.9 12.2 -5.6 80 81 A V T X5S+ 0 0 26 -4,-2.5 4,-2.1 -5,-0.2 -3,-0.2 0.712 121.4 48.1-126.6 -56.1 10.5 9.5 -3.0 81 82 A I H > S+ 0 0 49 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.901 111.7 49.4 -63.1 -37.2 15.0 7.8 -5.7 84 85 A A H <>S+ 0 0 0 -4,-2.1 5,-2.2 2,-0.2 4,-0.5 0.924 111.4 48.5 -65.6 -44.1 15.1 5.6 -2.7 85 86 A L H ><5S+ 0 0 28 -4,-2.6 -83,-1.3 1,-0.2 3,-1.1 0.892 108.9 53.9 -61.9 -38.1 15.3 2.4 -4.8 86 87 A A H 3<5S+ 0 0 84 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.810 105.3 54.4 -65.7 -29.3 18.0 4.0 -6.9 87 88 A R T 3<5S- 0 0 123 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.570 119.7-112.6 -75.9 -13.0 20.0 4.6 -3.6 88 89 A G T < 5 + 0 0 23 -3,-1.1 -3,-0.2 -4,-0.5 -56,-0.2 0.593 67.8 147.2 88.2 12.4 19.7 0.9 -2.8 89 90 A A < - 0 0 0 -5,-2.2 -86,-1.6 -6,-0.2 2,-0.6 -0.381 54.0-116.2 -77.2 156.4 17.4 1.5 0.2 90 91 A V E -ac 3 33A 0 -58,-2.5 -56,-3.0 -88,-0.2 2,-0.5 -0.845 30.6-151.7 -84.3 126.6 14.6 -0.7 1.4 91 92 A V E -ac 4 34A 0 -88,-3.0 -86,-2.9 -2,-0.6 2,-0.6 -0.910 9.6-166.9 -99.0 126.2 11.3 1.2 1.0 92 93 A L E -ac 5 35A 0 -58,-2.6 -56,-2.2 -2,-0.5 2,-0.6 -0.951 13.8-171.5-111.6 109.5 8.5 0.3 3.4 93 94 A C E -ac 6 36A 0 -88,-2.8 -86,-2.4 -2,-0.6 2,-1.1 -0.910 22.3-140.6-114.2 118.9 5.4 1.9 2.0 94 95 A D E S-ac 7 37A 11 -58,-2.5 -56,-2.5 -2,-0.6 -86,-0.1 -0.680 80.1 -12.3 -78.0 96.5 2.1 1.9 4.0 95 96 A R S S+ 0 0 34 -88,-2.1 2,-0.2 -2,-1.1 -87,-0.1 0.466 70.0 167.2 80.6 142.4 -0.4 1.2 1.2 96 97 A F >> - 0 0 1 -59,-0.1 3,-1.3 -90,-0.1 4,-0.8 -0.671 59.6 -35.2-155.7-147.9 0.1 1.3 -2.6 97 98 A T H 3> S+ 0 0 2 1,-0.3 4,-2.2 2,-0.2 3,-0.3 0.766 123.2 67.5 -65.5 -25.4 -1.7 0.2 -5.7 98 99 A D H 3> S+ 0 0 4 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.912 98.1 55.9 -56.5 -37.7 -3.2 -2.9 -4.1 99 100 A A H <>>S+ 0 0 10 -3,-1.3 4,-3.3 2,-0.2 5,-0.5 0.863 103.6 53.9 -60.7 -34.3 -5.2 -0.5 -2.0 100 101 A T H X>S+ 0 0 0 -4,-0.8 5,-1.5 -3,-0.3 4,-1.5 0.952 109.2 47.0 -67.6 -46.8 -6.5 1.1 -5.2 101 102 A Y H <>S+ 0 0 12 -4,-2.2 5,-2.0 3,-0.2 4,-0.2 0.907 119.0 42.8 -55.4 -40.2 -7.7 -2.3 -6.5 102 103 A A H <>S+ 0 0 0 -4,-2.4 5,-2.0 3,-0.2 -2,-0.2 0.955 126.3 27.7 -75.3 -49.8 -9.3 -3.0 -3.1 103 104 A Y H <>S+ 0 0 15 -4,-3.3 5,-1.8 3,-0.2 -3,-0.2 0.934 132.5 32.1 -80.4 -51.5 -10.9 0.4 -2.4 104 105 A Q T <> - 0 0 68 0, 0.0 4,-1.5 0, 0.0 3,-1.1 -0.276 24.5-130.4 -59.4 136.0 -13.7 -2.2 -13.3 112 113 A E H 3> S+ 0 0 122 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.867 107.0 61.0 -50.6 -39.5 -10.4 -3.9 -12.5 113 114 A A H 3> S+ 0 0 76 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.811 101.2 51.3 -62.3 -32.8 -9.4 -3.2 -16.1 114 115 A R H <> S+ 0 0 68 -3,-1.1 4,-1.5 2,-0.2 -1,-0.2 0.899 110.9 47.5 -74.0 -38.2 -9.6 0.6 -15.7 115 116 A I H X S+ 0 0 0 -4,-1.5 4,-2.5 1,-0.2 -2,-0.2 0.915 111.1 52.6 -64.8 -42.0 -7.5 0.5 -12.5 116 117 A A H X S+ 0 0 30 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.866 103.7 57.1 -63.0 -36.1 -5.0 -1.7 -14.4 117 118 A A H X S+ 0 0 51 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.914 111.0 42.8 -61.5 -41.9 -4.8 0.8 -17.2 118 119 A L H X S+ 0 0 3 -4,-1.5 4,-3.0 2,-0.2 5,-0.3 0.870 109.1 57.8 -73.1 -36.3 -3.8 3.5 -14.7 119 120 A E H X S+ 0 0 13 -4,-2.5 4,-2.8 1,-0.2 5,-0.4 0.949 112.0 41.8 -54.4 -50.2 -1.3 1.2 -12.9 120 121 A S H X S+ 0 0 66 -4,-2.4 4,-1.7 3,-0.2 -2,-0.2 0.906 113.9 53.6 -64.1 -41.1 0.5 0.7 -16.2 121 122 A F H < S+ 0 0 30 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.924 120.4 30.4 -58.3 -47.7 0.2 4.4 -17.1 122 123 A V H < S+ 0 0 12 -4,-3.0 -2,-0.2 1,-0.1 -3,-0.2 0.879 132.9 26.7 -83.2 -39.8 1.8 5.6 -13.8 123 124 A Q H >< S- 0 0 2 -4,-2.8 3,-2.0 -5,-0.3 2,-0.2 0.603 77.8-159.2-103.3 -13.0 4.2 2.8 -12.9 124 125 A G T 3< S- 0 0 35 -4,-1.7 -1,-0.3 -5,-0.4 -2,-0.1 -0.528 77.6 -24.8 58.0-128.5 5.1 1.1 -16.1 125 126 A D T 3 S+ 0 0 157 -2,-0.2 2,-0.3 2,-0.0 -1,-0.3 0.368 103.9 126.8 -95.2 4.8 6.3 -2.3 -15.0 126 127 A L < + 0 0 33 -3,-2.0 -3,-0.1 -6,-0.1 -2,-0.0 -0.469 29.9 161.7 -67.4 125.7 7.3 -1.3 -11.5 127 128 A R - 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0 0 36 -5,-2.4 -1,-0.2 -6,-0.1 2,-0.2 -0.818 51.4-117.4 -99.7 129.7 -30.9 31.1 -24.3 245 33 B E - 0 0 89 -2,-0.5 58,-2.6 56,-0.1 2,-0.4 -0.449 36.8-172.0 -65.6 127.4 -29.9 29.1 -21.2 246 34 B V E -g 303 0B 11 -2,-0.2 2,-0.6 56,-0.2 58,-0.2 -0.968 20.2-156.3-125.5 137.1 -26.2 29.2 -20.7 247 35 B Q E -g 304 0B 57 56,-2.7 58,-2.6 -2,-0.4 2,-0.3 -0.961 18.3-157.0-108.6 112.2 -23.9 27.4 -18.3 248 36 B L E +g 305 0B 40 -2,-0.6 2,-0.3 56,-0.2 58,-0.2 -0.712 27.5 144.9 -88.1 136.8 -20.7 29.3 -17.8 249 37 B T E -g 306 0B 7 56,-2.2 58,-2.4 -2,-0.3 2,-0.3 -0.954 26.6-153.5-161.1 175.9 -17.7 27.3 -16.6 250 38 B R E -g 307 0B 81 -2,-0.3 58,-0.2 56,-0.3 59,-0.1 -0.989 22.9 -86.6-156.3 158.5 -13.9 26.9 -16.8 251 39 B E S S+ 0 0 3 56,-2.7 2,-0.1 -2,-0.3 3,-0.1 -0.964 98.7 27.4-133.5 152.1 -11.0 24.4 -16.4 252 40 B P S S+ 0 0 12 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.578 131.2 23.4 -67.6 146.1 -9.3 23.3 -14.5 253 41 B G + 0 0 1 -2,-0.1 36,-0.1 9,-0.1 6,-0.1 -0.956 45.0 142.8 134.5-156.4 -12.0 24.0 -12.0 254 42 B G S S+ 0 0 24 -2,-0.3 -3,-0.1 1,-0.2 3,-0.1 0.235 74.9 50.4 102.6 -13.5 -15.8 24.5 -12.2 255 43 B T S > S- 0 0 10 1,-0.1 4,-2.8 38,-0.0 5,-0.2 -0.940 95.3 -99.5-143.3 164.8 -16.8 22.7 -9.0 256 44 B P H > S+ 0 0 88 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.935 124.0 39.8 -55.5 -48.0 -15.6 23.1 -5.4 257 45 B L H > S+ 0 0 17 1,-0.2 4,-2.0 2,-0.2 3,-0.2 0.924 114.7 52.7 -67.3 -42.7 -13.3 20.0 -5.6 258 46 B A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.869 107.4 53.4 -60.6 -34.6 -12.2 20.8 -9.1 259 47 B E H X S+ 0 0 59 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.829 105.7 52.7 -69.9 -32.9 -11.3 24.4 -8.0 260 48 B R H X S+ 0 0 118 -4,-1.5 4,-1.5 -5,-0.2 -1,-0.2 0.879 109.5 49.6 -67.0 -36.3 -9.2 22.9 -5.1 261 49 B I H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.916 107.3 54.9 -66.7 -41.9 -7.4 20.8 -7.8 262 50 B R H X S+ 0 0 60 -4,-2.3 4,-2.1 1,-0.2 5,-0.3 0.913 103.6 56.1 -53.5 -44.7 -6.9 24.0 -9.9 263 51 B E H X S+ 0 0 108 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.923 108.6 45.8 -57.7 -44.3 -5.2 25.6 -6.9 264 52 B L H < S+ 0 0 9 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.863 112.8 51.8 -64.7 -37.7 -2.7 22.8 -6.7 265 53 B L H < S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.824 118.1 34.5 -67.9 -32.4 -2.1 22.9 -10.4 266 54 B L H < S+ 0 0 28 -4,-2.1 97,-2.2 -5,-0.2 -2,-0.2 0.707 90.7 98.7-100.2 -21.5 -1.4 26.7 -10.5 267 55 B A S < S- 0 0 38 -4,-1.9 95,-0.1 -5,-0.3 -4,-0.0 -0.535 73.3-123.8 -76.7 122.3 0.4 27.5 -7.3 268 56 B P + 0 0 75 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.321 36.0 178.6 -58.5 145.4 4.2 27.7 -7.5 269 57 B S - 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