==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-NOV-11 3UTN . COMPND 2 MOLECULE: THIOSULFATE SULFURTRANSFERASE TUM1; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR R.QIU,F.WANG,M.LIU,C.JI,W.GONG . 304 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12899.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 61.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 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 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.6 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 2 1 1 1 0 2 3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 3 2 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 PARALLEL BRIDGES PER LADDER . 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 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 1 X M 0 0 153 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 91.9 -36.0 -7.1 5.2 2 2 X P - 0 0 93 0, 0.0 117,-0.2 0, 0.0 3,-0.2 -0.319 360.0-139.0 -63.0 135.5 -33.3 -5.2 3.2 3 3 X L S S- 0 0 22 1,-0.3 2,-0.3 115,-0.1 116,-0.1 0.826 88.2 -8.4 -65.0 -31.1 -30.5 -3.7 5.3 4 4 X F - 0 0 16 114,-0.1 2,-0.4 108,-0.1 -1,-0.3 -0.961 69.0-136.4-157.4 155.2 -30.8 -0.7 3.1 5 5 X D E -a 120 0A 69 114,-2.2 116,-2.9 -2,-0.3 2,-0.1 -0.865 25.7-115.8-107.3 146.7 -32.6 0.1 -0.1 6 6 X L E -a 121 0A 39 -2,-0.4 2,-0.4 114,-0.2 116,-0.2 -0.499 33.7-163.2 -66.1 149.6 -31.1 2.0 -3.0 7 7 X I E -a 122 0A 9 114,-2.9 116,-4.3 -2,-0.1 113,-0.0 -0.984 10.5-139.1-139.6 130.5 -32.8 5.2 -3.5 8 8 X S > - 0 0 32 -2,-0.4 4,-3.0 114,-0.2 116,-0.2 -0.426 31.9-107.3 -76.0 161.0 -32.6 7.3 -6.6 9 9 X P H > S+ 0 0 11 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.925 122.1 49.3 -53.5 -45.0 -32.3 11.0 -6.3 10 10 X K H > S+ 0 0 137 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.931 112.7 45.5 -63.2 -45.3 -35.9 11.4 -7.4 11 11 X A H > S+ 0 0 36 1,-0.2 4,-3.4 2,-0.2 -1,-0.2 0.881 112.6 54.9 -63.8 -36.5 -37.2 8.8 -5.0 12 12 X F H X S+ 0 0 5 -4,-3.0 4,-3.5 2,-0.2 -2,-0.2 0.944 110.1 41.7 -62.0 -50.6 -35.0 10.5 -2.4 13 13 X V H X S+ 0 0 42 -4,-2.9 4,-3.8 2,-0.2 5,-0.2 0.901 115.7 52.0 -67.0 -34.9 -36.5 14.0 -2.9 14 14 X K H X S+ 0 0 144 -4,-2.6 4,-3.0 -5,-0.3 5,-0.2 0.955 111.7 47.1 -59.0 -49.4 -39.9 12.3 -3.1 15 15 X L H X S+ 0 0 26 -4,-3.4 4,-1.9 2,-0.2 -2,-0.2 0.953 115.3 45.1 -56.0 -52.2 -39.1 10.6 0.2 16 16 X V H < S+ 0 0 60 -4,-3.5 3,-0.3 1,-0.2 -2,-0.2 0.939 116.4 45.5 -57.8 -49.0 -37.9 13.9 1.7 17 17 X A H < S+ 0 0 85 -4,-3.8 -1,-0.2 1,-0.2 -2,-0.2 0.862 118.5 42.3 -64.1 -37.1 -40.8 15.8 0.4 18 18 X S H < S+ 0 0 70 -4,-3.0 -1,-0.2 -5,-0.2 2,-0.2 0.666 86.6 113.9 -85.6 -17.6 -43.3 13.2 1.5 19 19 X E < + 0 0 49 -4,-1.9 5,-0.1 -3,-0.3 -4,-0.0 -0.372 22.4 152.1 -67.6 123.1 -41.8 12.4 4.9 20 20 X K S S+ 0 0 196 -2,-0.2 -1,-0.2 3,-0.1 3,-0.1 0.566 74.7 33.4-117.7 -22.5 -44.0 13.4 7.7 21 21 X V S S+ 0 0 109 1,-0.1 2,-0.4 69,-0.0 -2,-0.1 0.870 106.9 55.7-104.1 -52.4 -42.8 11.0 10.4 22 22 X H S S- 0 0 52 1,-0.0 2,-0.2 69,-0.0 -1,-0.1 -0.693 75.1-122.6 -99.2 136.0 -39.1 10.2 10.1 23 23 X R - 0 0 74 -2,-0.4 69,-3.9 -3,-0.1 2,-0.7 -0.495 27.0-140.9 -63.9 137.3 -36.2 12.6 10.0 24 24 X I E -b 92 0A 14 67,-0.2 69,-0.2 -2,-0.2 67,-0.1 -0.931 20.7-176.1-107.7 115.2 -34.3 12.1 6.8 25 25 X V E -b 93 0A 0 67,-3.4 69,-2.3 -2,-0.7 28,-0.2 -0.923 15.1-149.9-115.4 102.6 -30.7 12.3 7.4 26 26 X P E -b 94 0A 1 0, 0.0 28,-2.4 0, 0.0 2,-0.6 -0.486 15.6-147.7 -64.9 145.6 -28.6 12.0 4.2 27 27 X V E -bc 95 54A 0 67,-3.9 69,-3.3 26,-0.2 2,-0.8 -0.957 5.6-153.3-126.7 108.8 -25.4 10.4 5.2 28 28 X D E +bc 96 55A 0 26,-3.5 28,-4.1 -2,-0.6 69,-0.2 -0.763 19.5 172.4 -79.8 111.1 -22.3 11.5 3.3 29 29 X A + 0 0 0 67,-4.0 68,-0.2 -2,-0.8 29,-0.2 0.066 18.2 160.1-106.1 21.1 -20.1 8.5 3.6 30 30 X T + 0 0 0 66,-0.3 2,-0.4 10,-0.1 28,-0.3 -0.162 8.1 167.8 -51.7 129.2 -17.6 9.9 1.1 31 31 X W - 0 0 18 26,-0.1 2,-0.3 27,-0.1 72,-0.1 -0.976 16.5-154.7-145.7 137.8 -14.3 8.3 1.5 32 32 X Y - 0 0 17 -2,-0.4 8,-0.1 6,-0.1 5,-0.0 -0.839 26.4-106.7-116.7 149.4 -11.5 8.6 -0.9 33 33 X L > - 0 0 58 -2,-0.3 3,-2.5 1,-0.2 5,-0.5 -0.629 34.4-128.8 -63.1 127.8 -8.6 6.5 -1.8 34 34 X P G > S+ 0 0 106 0, 0.0 3,-2.1 0, 0.0 -1,-0.2 0.825 108.3 70.4 -49.7 -31.9 -5.7 8.4 -0.2 35 35 X S G 3 S+ 0 0 93 1,-0.3 -2,-0.0 2,-0.1 -3,-0.0 0.779 89.5 62.0 -54.9 -28.6 -4.1 8.2 -3.7 36 36 X W G < S- 0 0 90 -3,-2.5 -1,-0.3 2,-0.1 3,-0.1 0.626 98.2-139.8 -74.7 -13.6 -6.7 10.7 -4.8 37 37 X K < + 0 0 189 -3,-2.1 2,-0.3 -4,-0.3 -2,-0.1 0.889 54.9 137.9 51.9 42.7 -5.4 13.3 -2.5 38 38 X L - 0 0 92 -5,-0.5 2,-0.6 -4,-0.0 -1,-0.2 -0.750 52.6-135.2-110.4 163.0 -9.0 14.3 -1.7 39 39 X D > - 0 0 72 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 -0.939 12.8-170.8-123.6 105.4 -10.3 15.1 1.7 40 40 X N H > S+ 0 0 16 -2,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.875 90.1 50.1 -63.2 -36.8 -13.7 13.5 2.3 41 41 X K H > S+ 0 0 87 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.942 114.0 43.1 -68.0 -47.9 -14.1 15.5 5.5 42 42 X V H > S+ 0 0 61 1,-0.2 4,-3.0 2,-0.2 5,-0.4 0.911 113.9 53.7 -63.0 -41.2 -13.3 18.8 3.8 43 43 X D H X S+ 0 0 9 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.896 109.8 47.1 -62.3 -38.9 -15.5 17.7 0.9 44 44 X F H < S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.946 118.6 41.0 -63.0 -46.0 -18.3 17.0 3.2 45 45 X L H < S+ 0 0 30 -4,-2.4 95,-3.4 1,-0.2 -2,-0.2 0.802 130.6 22.9 -73.3 -31.1 -17.9 20.3 5.0 46 46 X T H < S+ 0 0 47 -4,-3.0 -3,-0.2 93,-0.2 -1,-0.2 0.521 108.3 73.2-122.9 -12.2 -17.2 22.5 2.0 47 47 X K S < S- 0 0 85 -4,-2.0 89,-0.1 -5,-0.4 91,-0.1 -0.809 97.9 -80.8-106.3 152.2 -18.6 20.8 -1.0 48 48 X P - 0 0 40 0, 0.0 2,-0.3 0, 0.0 89,-0.3 -0.143 52.7-173.9 -55.0 138.2 -22.3 20.6 -1.6 49 49 X R B -E 136 0B 2 87,-3.3 87,-4.2 89,-0.1 89,-0.1 -0.822 39.0 -86.6-121.7 166.7 -24.1 18.0 0.3 50 50 X I > - 0 0 0 -2,-0.3 3,-1.5 85,-0.2 85,-0.2 -0.617 69.1 -88.8 -66.4 133.7 -27.6 16.7 0.3 51 51 X P T 3 S+ 0 0 37 0, 0.0 -1,-0.1 0, 0.0 86,-0.0 -0.100 112.2 16.8 -45.9 143.2 -29.3 19.0 2.8 52 52 X N T 3 S+ 0 0 85 1,-0.2 94,-0.1 -27,-0.1 -2,-0.1 0.638 91.6 162.5 69.9 15.6 -29.2 17.9 6.4 53 53 X S < - 0 0 2 -3,-1.5 2,-0.3 -28,-0.2 -26,-0.2 -0.311 28.3-155.1 -64.4 145.8 -26.4 15.5 5.6 54 54 X I E -c 27 0A 1 -28,-2.4 -26,-3.5 90,-0.2 2,-0.6 -0.815 23.1-119.4-106.4 160.6 -24.3 14.0 8.3 55 55 X F E -c 28 0A 2 88,-4.2 2,-0.8 -2,-0.3 -26,-0.2 -0.903 19.0-153.5 -99.0 129.0 -20.9 12.9 7.4 56 56 X F - 0 0 0 -28,-4.1 2,-1.3 -2,-0.6 3,-0.1 -0.912 11.9-144.4-102.5 109.7 -20.3 9.2 8.0 57 57 X D > - 0 0 26 -2,-0.8 4,-3.6 1,-0.2 -26,-0.1 -0.633 11.8-168.0 -79.9 98.0 -16.6 8.8 8.6 58 58 X I T 4 S+ 0 0 5 -2,-1.3 -1,-0.2 -28,-0.3 -27,-0.1 0.858 88.9 46.2 -50.3 -40.0 -15.9 5.4 7.0 59 59 X D T 4 S+ 0 0 65 1,-0.2 3,-0.3 -3,-0.1 -1,-0.2 0.929 116.9 40.2 -72.0 -48.7 -12.5 5.5 8.7 60 60 X A T 4 S+ 0 0 29 1,-0.3 2,-1.6 3,-0.1 4,-0.3 0.873 109.7 60.6 -70.7 -37.6 -13.6 6.5 12.1 61 61 X I S < S+ 0 0 9 -4,-3.6 2,-0.3 2,-0.1 -1,-0.3 -0.459 96.5 79.4 -91.8 63.3 -16.7 4.3 12.1 62 62 X S S S- 0 0 9 -2,-1.6 2,-1.6 -3,-0.3 12,-0.3 -0.890 102.3 -79.0-150.2 173.0 -14.7 1.2 11.7 63 63 X D > + 0 0 47 8,-3.1 3,-1.1 -2,-0.3 8,-0.4 -0.685 49.2 174.9 -81.2 86.7 -12.7 -1.1 13.9 64 64 X K T 3 S+ 0 0 152 -2,-1.6 -1,-0.2 -4,-0.3 -3,-0.0 0.667 75.0 65.0 -68.1 -15.6 -9.7 1.1 14.0 65 65 X K T 3 S+ 0 0 189 -3,-0.1 -1,-0.3 6,-0.1 -2,-0.1 0.727 83.3 94.5 -76.7 -25.6 -8.1 -1.3 16.5 66 66 X S S < S- 0 0 20 -3,-1.1 5,-0.1 1,-0.1 4,-0.1 -0.382 76.8-138.2 -65.0 142.7 -8.1 -4.0 13.8 67 67 X P S S+ 0 0 86 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.635 86.8 82.5 -74.6 -9.2 -4.8 -4.4 11.9 68 68 X Y S > S- 0 0 40 -5,-0.1 3,-0.7 1,-0.1 -2,-0.1 -0.731 89.2-108.6 -99.3 141.5 -7.0 -4.8 8.9 69 69 X P T 3 S+ 0 0 25 0, 0.0 220,-0.1 0, 0.0 -1,-0.1 -0.292 89.2 3.5 -67.8 149.8 -8.5 -1.8 7.0 70 70 X H T 3 S+ 0 0 20 1,-0.2 2,-0.3 -4,-0.1 -6,-0.1 0.774 79.9 175.7 49.6 41.0 -12.1 -0.8 7.1 71 71 X M < - 0 0 24 -3,-0.7 -8,-3.1 -8,-0.4 -1,-0.2 -0.586 44.1 -88.6 -78.8 140.3 -13.1 -3.5 9.5 72 72 X F - 0 0 17 -2,-0.3 -10,-0.2 -10,-0.2 -1,-0.1 -0.138 52.1-108.2 -49.5 135.3 -16.7 -3.3 10.5 73 73 X P - 0 0 3 0, 0.0 -10,-0.2 0, 0.0 -1,-0.1 -0.268 29.8-107.2 -66.8 155.2 -17.1 -1.0 13.5 74 74 X T > - 0 0 60 -12,-0.3 4,-3.2 1,-0.1 5,-0.2 -0.420 35.9-105.0 -67.4 155.6 -17.9 -2.4 17.0 75 75 X K H > S+ 0 0 85 1,-0.2 4,-3.5 2,-0.2 78,-0.3 0.896 123.0 49.5 -45.6 -46.3 -21.4 -1.8 18.2 76 76 X K H > S+ 0 0 134 2,-0.2 4,-3.5 1,-0.2 5,-0.3 0.943 110.4 46.4 -65.9 -52.2 -20.0 0.9 20.5 77 77 X V H > S+ 0 0 43 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.936 117.4 47.0 -54.9 -44.9 -17.9 2.7 17.9 78 78 X F H X S+ 0 0 0 -4,-3.2 4,-3.2 2,-0.2 -2,-0.2 0.962 115.0 43.2 -61.8 -54.2 -21.0 2.6 15.6 79 79 X D H X S+ 0 0 10 -4,-3.5 4,-3.5 2,-0.2 72,-0.4 0.906 115.4 49.8 -58.4 -44.2 -23.4 3.8 18.3 80 80 X D H X S+ 0 0 73 -4,-3.5 4,-3.9 2,-0.2 -1,-0.2 0.916 111.7 49.1 -61.3 -44.1 -21.0 6.5 19.5 81 81 X A H X S+ 0 0 14 -4,-2.8 4,-2.6 -5,-0.3 6,-0.2 0.963 114.0 44.9 -57.6 -54.0 -20.6 7.6 15.9 82 82 X M H <>S+ 0 0 0 -4,-3.2 5,-3.1 1,-0.2 4,-0.3 0.917 116.2 47.3 -56.3 -46.3 -24.3 7.7 15.3 83 83 X S H ><5S+ 0 0 15 -4,-3.5 66,-2.6 68,-0.3 3,-1.8 0.949 111.3 50.4 -58.0 -52.5 -24.7 9.4 18.7 84 84 X N H 3<5S+ 0 0 87 -4,-3.9 -2,-0.2 1,-0.3 -1,-0.2 0.847 113.2 46.5 -54.4 -38.2 -22.0 11.9 17.8 85 85 X L T 3<5S- 0 0 8 -4,-2.6 61,-0.4 -5,-0.2 -1,-0.3 0.450 115.1-119.5 -85.0 -3.5 -23.6 12.6 14.5 86 86 X G T < 5 + 0 0 0 -3,-1.8 -3,-0.2 -4,-0.3 2,-0.2 0.700 53.1 165.9 71.2 19.6 -27.0 12.9 16.2 87 87 X V < - 0 0 0 -5,-3.1 2,-0.3 -6,-0.2 -1,-0.2 -0.505 23.1-152.3 -66.5 130.3 -28.4 10.0 14.2 88 88 X Q > - 0 0 81 -2,-0.2 3,-1.7 -3,-0.1 63,-0.1 -0.789 24.0-117.6-100.0 152.3 -31.7 8.9 15.8 89 89 X K T 3 S+ 0 0 58 -2,-0.3 29,-0.5 1,-0.3 -1,-0.1 0.861 116.2 54.4 -52.4 -37.2 -32.8 5.3 15.4 90 90 X D T 3 S+ 0 0 68 27,-0.1 -1,-0.3 26,-0.1 -3,-0.0 0.571 83.0 118.7 -78.5 -9.8 -35.9 6.6 13.6 91 91 X D < - 0 0 2 -3,-1.7 2,-0.8 -69,-0.1 27,-0.6 -0.289 65.9-133.6 -58.2 134.7 -33.8 8.5 11.0 92 92 X I E -bd 24 118A 3 -69,-3.9 -67,-3.4 25,-0.1 2,-0.6 -0.857 28.6-153.2 -81.1 113.1 -34.2 7.6 7.5 93 93 X L E -bd 25 119A 0 25,-3.2 27,-4.2 -2,-0.8 2,-0.7 -0.815 12.1-168.1 -93.5 126.1 -30.5 7.5 6.6 94 94 X V E -bd 26 120A 0 -69,-2.3 -67,-3.9 -2,-0.6 2,-0.3 -0.917 13.5-157.1-116.7 105.5 -29.8 8.2 3.0 95 95 X V E +bd 27 121A 0 25,-4.2 27,-4.2 -2,-0.7 2,-0.3 -0.581 23.2 152.4 -88.8 140.1 -26.3 7.3 2.4 96 96 X Y E -b 28 0A 0 -69,-3.3 -67,-4.0 -2,-0.3 2,-0.3 -0.936 22.6-156.2-148.8 171.6 -24.3 8.7 -0.4 97 97 X D - 0 0 0 -2,-0.3 28,-0.4 -69,-0.2 4,-0.2 -0.946 28.4-119.2-144.9 168.0 -20.8 9.5 -1.3 98 98 X R S S+ 0 0 11 -2,-0.3 -66,-0.0 1,-0.2 -70,-0.0 0.628 107.6 58.4 -83.6 -13.4 -19.1 11.9 -3.6 99 99 X V S S- 0 0 31 -68,-0.1 -1,-0.2 126,-0.0 -67,-0.0 0.931 115.5 -99.8 -82.1 -47.5 -17.4 9.2 -5.6 100 100 X G S S- 0 0 2 26,-0.0 -2,-0.1 125,-0.0 23,-0.1 0.474 83.8 -22.6 121.7 87.4 -20.4 7.2 -6.7 101 101 X N S S+ 0 0 0 -4,-0.2 124,-0.0 21,-0.2 22,-0.0 0.906 103.2 118.2 53.0 47.4 -21.3 4.1 -4.7 102 102 X F S S- 0 0 6 -71,-0.0 4,-0.3 165,-0.0 165,-0.2 0.819 91.1 -4.8-106.5 -63.0 -17.8 3.8 -3.5 103 103 X S S > S+ 0 0 0 -72,-0.1 4,-2.6 2,-0.1 5,-0.1 0.571 120.7 78.3-107.0 -19.2 -17.9 4.0 0.2 104 104 X S H > S+ 0 0 0 2,-0.2 4,-4.2 1,-0.2 5,-0.3 0.905 91.8 51.7 -61.0 -40.5 -21.6 4.8 0.5 105 105 X P H > S+ 0 0 0 0, 0.0 4,-3.6 0, 0.0 5,-0.3 0.957 110.4 49.5 -61.7 -45.4 -22.6 1.2 0.0 106 106 X R H > S+ 0 0 6 -4,-0.3 4,-2.9 157,-0.2 -2,-0.2 0.915 116.4 43.6 -51.2 -47.2 -20.2 0.2 2.8 107 107 X C H X S+ 0 0 0 -4,-2.6 4,-3.2 2,-0.2 5,-0.2 0.942 114.1 47.0 -66.8 -51.0 -21.8 2.9 4.9 108 108 X A H X S+ 0 0 0 -4,-4.2 4,-3.1 1,-0.2 -2,-0.2 0.936 116.4 47.6 -55.4 -44.7 -25.4 2.1 4.0 109 109 X W H X S+ 0 0 0 -4,-3.6 4,-4.4 -5,-0.3 5,-0.3 0.921 110.1 50.8 -63.7 -45.1 -24.6 -1.5 4.6 110 110 X T H X S+ 0 0 2 -4,-2.9 4,-2.9 -5,-0.3 -2,-0.2 0.933 112.5 46.8 -57.0 -49.4 -22.8 -0.7 7.9 111 111 X L H <>S+ 0 0 0 -4,-3.2 5,-2.8 2,-0.2 -2,-0.2 0.942 117.2 44.1 -55.2 -50.1 -25.9 1.3 9.0 112 112 X G H ><5S+ 0 0 1 -4,-3.1 3,-2.2 -5,-0.2 -2,-0.2 0.925 112.8 50.2 -61.2 -48.0 -28.1 -1.5 7.9 113 113 X V H 3<5S+ 0 0 0 -4,-4.4 44,-2.9 1,-0.3 45,-0.3 0.902 105.6 57.8 -60.2 -38.9 -25.9 -4.2 9.4 114 114 X M T 3<5S- 0 0 0 -4,-2.9 41,-0.4 42,-0.3 -1,-0.3 0.271 125.0-107.5 -77.6 13.1 -26.0 -2.2 12.6 115 115 X G T < 5 + 0 0 3 -3,-2.2 -3,-0.2 1,-0.3 39,-0.2 0.648 56.3 167.9 77.6 17.4 -29.7 -2.6 12.5 116 116 X H < - 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