==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 17-SEP-08 3EIN . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE 1-1; . SOURCE 2 ORGANISM_SCIENTIFIC: DROSOPHILA MELANOGASTER; . AUTHOR S.C.FEIL . 207 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10570.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 75.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 4.3 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 . 1 0.5 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 . 11 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 46.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 1 0 0 0 0 0 0 1 1 2 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 0 PARALLEL BRIDGES PER LADDER . 0 0 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 V 0 0 43 0, 0.0 26,-3.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 111.0 -20.6 67.9 3.0 2 3 A D E -aB 27 56A 45 54,-2.8 54,-2.5 24,-0.2 2,-0.4 -0.647 360.0-167.2 -87.8 142.0 -21.6 64.3 2.5 3 4 A F E -aB 28 55A 0 24,-2.6 26,-3.3 -2,-0.3 2,-0.5 -0.944 5.9-159.9-135.8 107.1 -19.5 61.5 4.0 4 5 A Y E +aB 29 54A 22 50,-2.9 50,-1.6 -2,-0.4 2,-0.3 -0.787 40.5 123.5 -91.0 125.3 -20.0 57.9 2.9 5 6 A Y E -a 30 0A 27 24,-2.0 26,-2.3 -2,-0.5 -2,-0.0 -0.939 54.2-126.3-162.9 171.7 -18.6 55.6 5.5 6 7 A L > - 0 0 48 -2,-0.3 3,-0.9 24,-0.2 6,-0.1 -0.975 29.1-128.7-134.8 145.7 -18.9 52.7 8.0 7 8 A P T 3 S+ 0 0 42 0, 0.0 196,-0.1 0, 0.0 192,-0.1 0.806 104.1 55.3 -64.8 -30.9 -17.9 53.2 11.6 8 9 A G T 3 S+ 0 0 12 194,-0.1 2,-0.4 193,-0.1 195,-0.1 0.704 81.9 104.5 -74.3 -21.2 -15.6 50.2 11.8 9 10 A S <> - 0 0 26 -3,-0.9 4,-2.4 1,-0.1 5,-0.2 -0.494 62.8-149.4 -72.1 120.9 -13.5 51.2 8.8 10 11 A S H > S+ 0 0 2 -2,-0.4 4,-2.1 1,-0.2 5,-0.2 0.914 97.9 48.9 -55.4 -50.7 -10.0 52.5 9.8 11 12 A P H > S+ 0 0 32 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.891 111.8 51.2 -62.8 -32.4 -9.7 54.9 6.9 12 13 A C H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.919 108.1 52.1 -63.7 -43.1 -13.2 56.2 7.6 13 14 A R H X S+ 0 0 1 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.851 102.0 59.4 -63.4 -34.8 -12.3 56.8 11.3 14 15 A S H X S+ 0 0 3 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.919 109.5 44.3 -56.8 -43.5 -9.2 58.8 10.2 15 16 A V H X S+ 0 0 0 -4,-1.3 4,-3.0 2,-0.2 5,-0.2 0.912 109.7 55.0 -69.7 -41.7 -11.6 61.2 8.4 16 17 A I H X S+ 0 0 9 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.934 111.6 44.5 -56.1 -48.9 -14.1 61.3 11.3 17 18 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.904 113.5 50.3 -64.8 -41.1 -11.4 62.4 13.7 18 19 A T H X S+ 0 0 0 -4,-2.0 4,-2.0 -5,-0.2 5,-0.2 0.923 109.7 50.1 -64.0 -43.7 -9.9 64.9 11.3 19 20 A A H X>S+ 0 0 3 -4,-3.0 5,-2.0 1,-0.2 4,-1.5 0.896 111.2 49.3 -61.8 -40.6 -13.3 66.5 10.7 20 21 A K H <5S+ 0 0 132 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.912 109.1 53.7 -63.8 -40.7 -13.9 66.7 14.5 21 22 A A H <5S+ 0 0 32 -4,-2.4 -2,-0.2 170,-0.3 -1,-0.2 0.854 115.2 38.5 -63.8 -35.8 -10.5 68.3 14.9 22 23 A V H <5S- 0 0 22 -4,-2.0 56,-0.3 -5,-0.1 -1,-0.2 0.629 110.5-121.8 -91.2 -12.0 -11.2 71.0 12.3 23 24 A G T <5 + 0 0 55 -4,-1.5 2,-0.5 1,-0.3 -3,-0.2 0.831 57.6 148.4 78.0 34.4 -14.8 71.5 13.4 24 25 A V < - 0 0 15 -5,-2.0 2,-0.3 -6,-0.1 -1,-0.3 -0.897 44.3-130.6-103.1 129.5 -16.5 70.7 10.1 25 26 A E - 0 0 161 -2,-0.5 2,-0.4 -5,-0.0 -5,-0.0 -0.620 22.5-156.6 -78.4 130.0 -19.9 69.1 10.3 26 27 A L - 0 0 31 -2,-0.3 2,-1.0 -10,-0.1 -24,-0.2 -0.864 19.6-132.3-106.2 141.1 -20.3 66.0 8.1 27 28 A N E -a 2 0A 86 -26,-3.3 -24,-2.6 -2,-0.4 2,-0.6 -0.844 35.0-145.3 -85.2 100.6 -23.6 64.6 6.7 28 29 A K E -a 3 0A 77 -2,-1.0 2,-0.6 -26,-0.2 -24,-0.2 -0.632 20.2-175.4 -81.1 116.7 -22.8 61.0 7.7 29 30 A K E -a 4 0A 77 -26,-3.3 -24,-2.0 -2,-0.6 2,-0.1 -0.939 19.0-140.1-116.7 105.7 -24.2 58.5 5.2 30 31 A L E -a 5 0A 104 -2,-0.6 2,-0.5 -26,-0.2 -24,-0.2 -0.455 13.5-161.1 -63.9 134.7 -23.7 54.9 6.1 31 32 A L - 0 0 13 -26,-2.3 2,-1.2 -2,-0.1 5,-0.1 -0.954 11.4-143.8-123.5 107.7 -22.8 52.9 3.0 32 33 A N > > - 0 0 64 -2,-0.5 5,-2.2 1,-0.2 3,-1.0 -0.596 19.1-179.1 -82.1 96.2 -23.6 49.2 3.6 33 34 A L G > 5S+ 0 0 65 -2,-1.2 3,-1.5 1,-0.3 -1,-0.2 0.846 81.3 60.7 -62.6 -36.7 -20.8 47.2 1.8 34 35 A Q G 3 5S+ 0 0 155 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.718 107.8 45.7 -65.2 -21.7 -22.4 43.9 2.9 35 36 A A G < 5S- 0 0 49 -3,-1.0 -1,-0.3 0, 0.0 -2,-0.2 0.388 116.3-117.8 -94.4 -1.8 -25.5 44.9 1.0 36 37 A G T X 5 + 0 0 10 -3,-1.5 3,-1.6 -4,-0.2 4,-0.5 0.727 65.2 146.0 71.0 24.5 -23.4 46.0 -2.0 37 38 A E G > S- 0 0 104 -3,-0.7 4,-2.3 -4,-0.5 3,-1.1 -0.449 84.9-110.3 -80.9 153.7 -24.8 50.1 -7.2 41 42 A P H 3> S+ 0 0 104 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.848 114.3 62.1 -52.3 -36.3 -24.9 52.5 -10.2 42 43 A E H 34 S+ 0 0 173 1,-0.2 4,-0.3 2,-0.2 -4,-0.1 0.864 111.9 36.9 -62.2 -36.1 -25.9 55.4 -7.9 43 44 A F H X> S+ 0 0 7 -3,-1.1 4,-2.6 -6,-0.3 3,-1.4 0.869 109.7 60.7 -82.3 -36.5 -22.7 55.2 -5.9 44 45 A L H 3< S+ 0 0 63 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.816 98.1 60.9 -59.8 -30.0 -20.4 54.2 -8.8 45 46 A K T 3< S+ 0 0 191 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.778 111.5 39.2 -65.0 -27.3 -21.3 57.6 -10.4 46 47 A I T <4 S+ 0 0 44 -3,-1.4 -2,-0.2 -4,-0.3 -1,-0.2 0.895 137.5 9.6 -85.2 -50.8 -19.8 59.3 -7.4 47 48 A N >< - 0 0 0 -4,-2.6 3,-2.0 -9,-0.1 -1,-0.3 -0.877 60.6-169.0-135.6 101.6 -16.8 57.0 -6.8 48 49 A P T 3 S+ 0 0 88 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.684 89.5 62.4 -66.2 -18.2 -16.1 54.5 -9.6 49 50 A Q T 3 S- 0 0 102 2,-0.1 -5,-0.1 -5,-0.1 -2,-0.0 0.525 99.9-140.5 -80.7 -7.0 -13.5 52.8 -7.3 50 51 A H < + 0 0 82 -3,-2.0 2,-0.3 1,-0.2 -12,-0.1 0.884 49.2 140.4 48.7 54.1 -16.4 52.0 -4.9 51 52 A T - 0 0 46 2,-0.1 -1,-0.2 -4,-0.0 -47,-0.1 -0.873 44.8-102.8-122.0 155.0 -14.5 52.6 -1.7 52 53 A I S S+ 0 0 19 -2,-0.3 -40,-0.2 1,-0.1 -47,-0.1 -0.950 89.9 53.5-114.8 145.9 -15.2 54.2 1.6 53 54 A P + 0 0 2 0, 0.0 11,-0.7 0, 0.0 2,-0.4 0.437 69.2 165.0 -77.0 150.6 -14.6 56.8 2.8 54 55 A T E -BC 4 63A 0 -50,-1.6 -50,-2.9 9,-0.2 2,-0.4 -0.999 18.2-159.2-128.5 134.4 -15.9 59.0 0.1 55 56 A L E -BC 3 62A 0 7,-3.2 7,-2.7 -2,-0.4 2,-0.4 -0.894 7.1-168.6-106.7 140.1 -16.5 62.8 0.5 56 57 A V E +BC 2 61A 31 -54,-2.5 -54,-2.8 -2,-0.4 2,-0.6 -0.938 14.5 176.8-127.1 109.5 -18.9 64.9 -1.6 57 58 A D E > - C 0 60A 2 3,-2.6 3,-2.1 -2,-0.4 -2,-0.0 -0.922 67.6 -37.3-120.2 103.5 -18.3 68.5 -0.8 58 59 A N T 3 S- 0 0 138 -2,-0.6 -1,-0.1 1,-0.3 3,-0.1 0.894 128.8 -36.0 49.0 48.6 -20.2 71.1 -2.9 59 60 A G T 3 S+ 0 0 73 1,-0.2 2,-0.7 0, 0.0 -1,-0.3 0.215 113.3 116.9 95.0 -13.1 -19.9 69.0 -6.0 60 61 A F E < -C 57 0A 87 -3,-2.1 -3,-2.6 2,-0.0 2,-0.5 -0.811 48.1-160.9 -96.8 110.4 -16.4 67.7 -5.4 61 62 A A E +C 56 0A 35 -2,-0.7 2,-0.4 -5,-0.2 -5,-0.2 -0.833 19.3 171.9 -90.8 126.6 -16.3 63.9 -5.0 62 63 A L E +C 55 0A 28 -7,-2.7 -7,-3.2 -2,-0.5 2,-0.2 -0.994 10.0 177.0-139.7 134.4 -13.1 62.8 -3.3 63 64 A W E +C 54 0A 65 -2,-0.4 -9,-0.2 -9,-0.2 4,-0.1 -0.743 41.3 84.3-130.8-176.1 -11.9 59.5 -2.0 64 65 A E >> - 0 0 82 -11,-0.7 4,-2.4 -2,-0.2 3,-0.8 0.781 69.8-126.7 75.2 106.3 -8.7 58.1 -0.3 65 66 A S H 3> S+ 0 0 2 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.820 106.4 51.1 -46.8 -45.5 -8.9 58.9 3.4 66 67 A R H 3> S+ 0 0 34 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.817 110.1 49.9 -74.0 -29.1 -5.6 60.6 3.6 67 68 A A H <> S+ 0 0 46 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.887 111.3 50.1 -66.9 -43.6 -6.4 62.9 0.7 68 69 A I H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.926 107.5 54.4 -60.5 -45.3 -9.7 63.7 2.4 69 70 A Q H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.938 111.4 43.8 -53.7 -51.2 -8.0 64.5 5.7 70 71 A V H X S+ 0 0 19 -4,-1.6 4,-2.8 1,-0.2 -1,-0.2 0.915 112.5 52.3 -64.3 -42.4 -5.7 67.0 4.0 71 72 A Y H X S+ 0 0 63 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.915 107.8 51.8 -60.6 -43.7 -8.5 68.6 2.0 72 73 A L H X>S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.6 0.901 111.8 46.5 -61.7 -40.1 -10.6 69.1 5.1 73 74 A V H X5S+ 0 0 5 -4,-1.8 4,-1.8 -5,-0.2 -2,-0.2 0.940 113.8 47.9 -66.3 -46.6 -7.8 70.8 6.9 74 75 A E H <5S+ 0 0 109 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.903 122.4 33.8 -61.8 -41.7 -7.0 73.1 3.9 75 76 A K H <5S+ 0 0 87 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.918 133.4 22.1 -79.7 -46.8 -10.7 74.1 3.3 76 77 A Y H <5S+ 0 0 59 -4,-2.5 2,-0.2 -5,-0.3 -3,-0.2 0.592 86.8 114.1-104.8 -16.3 -12.1 74.1 6.9 77 78 A G << - 0 0 25 -4,-1.8 -55,-0.1 -5,-0.6 -54,-0.1 -0.405 51.4-155.9 -61.1 124.8 -9.1 74.6 9.2 78 79 A K S S+ 0 0 209 -56,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.817 89.4 18.9 -70.3 -28.4 -9.3 78.0 11.0 79 80 A T S S- 0 0 96 -6,-0.0 3,-0.3 -57,-0.0 -1,-0.1 -0.872 80.3-125.7-126.1 169.4 -5.5 77.5 11.3 80 81 A D S > S+ 0 0 73 -2,-0.3 3,-1.8 1,-0.2 -6,-0.0 0.176 70.3 119.3 -98.3 19.4 -3.2 75.3 9.4 81 82 A S T 3 S+ 0 0 66 1,-0.3 -1,-0.2 2,-0.1 70,-0.2 0.837 73.9 52.7 -59.0 -34.7 -1.6 73.6 12.4 82 83 A L T 3 S+ 0 0 17 -3,-0.3 72,-2.3 1,-0.3 73,-0.3 0.663 132.5 12.8 -73.2 -17.0 -2.8 70.1 11.4 83 84 A Y S < S- 0 0 17 -3,-1.8 -1,-0.3 70,-0.2 -2,-0.1 -0.522 91.6-150.5-157.7 77.3 -1.2 70.6 7.9 84 85 A P - 0 0 19 0, 0.0 6,-0.1 0, 0.0 -3,-0.1 -0.083 20.1-120.0 -60.1 155.4 1.1 73.6 8.0 85 86 A K S S+ 0 0 155 4,-0.1 5,-0.0 5,-0.0 -4,-0.0 0.831 82.6 103.2 -60.1 -37.2 1.9 75.8 5.0 86 87 A C > - 0 0 50 1,-0.2 4,-2.7 2,-0.1 5,-0.2 -0.275 67.9-144.4 -55.5 121.0 5.7 75.1 5.1 87 88 A P H > S+ 0 0 107 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.795 100.0 53.4 -57.2 -31.2 6.6 72.6 2.4 88 89 A K H > S+ 0 0 159 2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.936 111.0 45.1 -69.6 -46.0 9.3 71.0 4.6 89 90 A K H > S+ 0 0 119 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.914 114.4 50.5 -59.8 -43.2 6.7 70.5 7.4 90 91 A R H X S+ 0 0 61 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.869 105.3 57.0 -61.8 -37.8 4.2 69.2 4.8 91 92 A A H X S+ 0 0 53 -4,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.893 105.9 48.4 -65.1 -41.6 6.8 66.8 3.4 92 93 A V H X S+ 0 0 48 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.930 113.7 47.9 -63.3 -44.3 7.4 65.0 6.7 93 94 A I H X S+ 0 0 1 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.933 111.7 50.0 -59.8 -46.1 3.6 64.7 7.2 94 95 A N H X S+ 0 0 52 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.925 108.8 52.2 -61.2 -43.3 3.2 63.4 3.7 95 96 A Q H X S+ 0 0 113 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.926 110.8 47.9 -56.1 -47.1 6.0 60.8 4.3 96 97 A R H X S+ 0 0 25 -4,-2.4 4,-2.9 2,-0.2 -1,-0.2 0.871 108.4 54.5 -62.9 -38.5 4.2 59.6 7.5 97 98 A L H X S+ 0 0 10 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.920 110.2 46.0 -62.2 -43.2 0.9 59.4 5.6 98 99 A Y H X S+ 0 0 168 -4,-2.4 4,-3.0 2,-0.2 5,-0.4 0.869 111.3 53.1 -66.3 -37.2 2.5 57.1 3.0 99 100 A F H X>S+ 0 0 17 -4,-2.3 5,-2.5 -5,-0.2 4,-2.1 0.935 108.1 51.0 -58.9 -48.0 4.1 55.1 5.8 100 101 A D H <>S+ 0 0 2 -4,-2.9 5,-3.1 3,-0.2 6,-0.4 0.922 119.2 36.4 -56.2 -46.8 0.7 54.7 7.4 101 102 A M H <>S+ 0 0 74 -4,-2.2 5,-0.8 4,-0.2 -2,-0.2 0.976 127.7 29.7 -67.9 -58.8 -0.8 53.5 4.1 102 103 A G H <5S+ 0 0 46 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.595 133.1 20.2 -89.7 -16.2 1.9 51.4 2.6 103 104 A T T X5S+ 0 0 57 -4,-2.1 4,-1.4 -5,-0.4 -3,-0.2 0.706 127.7 30.6-115.4 -61.0 3.9 50.1 5.6 104 105 A L H >S+ 0 0 0 -4,-1.5 4,-3.0 2,-0.2 5,-0.6 0.964 112.4 45.1 -58.0 -55.2 -2.5 45.1 9.2 109 110 A A H X5S+ 0 0 11 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.924 111.5 51.9 -59.5 -45.7 -4.4 44.2 6.1 110 111 A N H <5S+ 0 0 88 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.803 119.4 34.4 -66.2 -29.0 -2.0 41.5 4.9 111 112 A Y H <5S+ 0 0 40 -4,-1.4 4,-0.5 -3,-0.3 12,-0.3 0.884 128.4 29.3 -90.9 -47.2 -2.1 39.7 8.2 112 113 A Y H X5S+ 0 0 14 -4,-3.0 4,-2.8 -5,-0.2 5,-0.3 0.841 107.7 65.5 -87.8 -35.4 -5.6 40.1 9.5 113 114 A Y H XXS+ 0 0 73 -4,-1.6 4,-2.8 -5,-0.6 5,-0.8 0.904 99.9 51.1 -61.5 -43.4 -7.7 40.4 6.4 114 115 A P H >5S+ 0 0 54 0, 0.0 6,-2.4 0, 0.0 4,-0.9 0.884 115.2 46.0 -60.3 -33.3 -7.1 36.9 5.1 115 116 A Q H >5S+ 0 0 54 -4,-0.5 4,-0.9 -3,-0.3 -2,-0.2 0.961 122.3 31.5 -69.2 -53.8 -8.1 35.6 8.5 116 117 A V H <5S+ 0 0 9 -4,-2.8 -3,-0.2 2,-0.2 -1,-0.1 0.836 131.2 33.0 -80.3 -29.0 -11.3 37.6 9.1 117 118 A F H <5S+ 0 0 108 -4,-2.8 -2,-0.1 -5,-0.3 -1,-0.1 0.788 133.7 24.0 -99.5 -30.2 -12.4 37.9 5.5 118 119 A A H < - 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