==== 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 24-MAR-10 3MAK . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE 1-1; . SOURCE 2 ORGANISM_SCIENTIFIC: DROSOPHILA MELANOGASTER; . AUTHOR J.WONGSANTICHON,R.C.ROBINSON,A.J.KETTERMAN . 208 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10545.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 75.0 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 . 10 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 46.6 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 45 0, 0.0 26,-3.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 109.6 38.7 12.4 17.5 2 3 A D E -aB 27 56A 43 54,-2.7 54,-2.3 24,-0.2 2,-0.4 -0.640 360.0-166.3 -87.8 140.2 39.8 8.8 18.1 3 4 A F E -aB 28 55A 0 24,-2.6 26,-3.3 -2,-0.3 2,-0.5 -0.940 5.6-161.5-133.5 106.0 37.8 6.0 16.6 4 5 A Y E +aB 29 54A 29 50,-3.2 50,-1.7 -2,-0.4 2,-0.3 -0.793 41.0 122.9 -90.2 123.4 38.4 2.4 17.8 5 6 A Y E -a 30 0A 23 24,-1.9 26,-2.1 -2,-0.5 -2,-0.0 -0.937 55.6-125.2-162.6 172.4 36.9 0.0 15.2 6 7 A L > - 0 0 45 -2,-0.3 3,-1.2 24,-0.2 6,-0.2 -0.971 28.6-130.0-134.8 141.6 37.2 -2.8 12.8 7 8 A P T 3 S+ 0 0 46 0, 0.0 196,-0.1 0, 0.0 192,-0.1 0.801 104.3 58.3 -62.9 -28.0 36.1 -2.2 9.1 8 9 A G T 3 S+ 0 0 11 194,-0.1 2,-0.4 193,-0.1 195,-0.1 0.700 81.5 103.2 -72.8 -20.7 33.9 -5.4 9.1 9 10 A S <> - 0 0 25 -3,-1.2 4,-2.6 1,-0.1 5,-0.2 -0.509 63.4-149.5 -75.3 121.6 31.7 -4.3 12.0 10 11 A S H > S+ 0 0 3 -2,-0.4 4,-2.0 1,-0.2 5,-0.2 0.919 99.1 48.4 -53.9 -50.7 28.3 -3.0 11.0 11 12 A P H > S+ 0 0 30 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.897 111.7 51.6 -63.8 -32.4 28.0 -0.6 13.9 12 13 A C H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.908 107.9 52.2 -64.4 -41.3 31.5 0.7 13.1 13 14 A R H X S+ 0 0 1 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.856 102.6 57.7 -67.1 -33.1 30.5 1.2 9.5 14 15 A S H X S+ 0 0 3 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.921 109.6 46.2 -60.1 -40.9 27.5 3.3 10.5 15 16 A V H X S+ 0 0 0 -4,-1.4 4,-3.1 2,-0.2 5,-0.3 0.918 109.5 53.3 -69.4 -43.1 29.9 5.7 12.3 16 17 A I H X S+ 0 0 6 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.942 112.7 44.3 -53.3 -50.4 32.3 5.8 9.4 17 18 A M H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.905 114.6 49.4 -64.5 -42.1 29.6 6.8 7.0 18 19 A T H X S+ 0 0 0 -4,-2.3 4,-2.5 -5,-0.2 5,-0.2 0.919 110.0 49.8 -62.5 -46.9 28.1 9.4 9.5 19 20 A A H X>S+ 0 0 3 -4,-3.1 5,-2.3 1,-0.2 4,-2.1 0.889 112.3 48.9 -59.4 -39.9 31.5 11.0 10.2 20 21 A K H <5S+ 0 0 124 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.912 110.9 49.6 -66.5 -40.9 32.0 11.3 6.4 21 22 A A H <5S+ 0 0 31 -4,-2.3 -2,-0.2 170,-0.3 -1,-0.2 0.880 116.1 42.8 -65.2 -38.0 28.6 12.8 5.9 22 23 A V H <5S- 0 0 19 -4,-2.5 56,-0.3 -5,-0.2 -1,-0.2 0.795 110.5-124.1 -76.6 -29.2 29.3 15.3 8.7 23 24 A G T <5 + 0 0 66 -4,-2.1 2,-0.5 1,-0.3 -3,-0.2 0.741 57.8 147.4 88.6 26.2 32.8 16.0 7.5 24 25 A V < - 0 0 18 -5,-2.3 2,-0.3 -6,-0.2 -1,-0.3 -0.860 46.4-129.1-101.6 126.7 34.6 15.1 10.8 25 26 A E - 0 0 166 -2,-0.5 2,-0.4 -5,-0.0 -5,-0.0 -0.562 22.3-154.2 -72.9 128.2 38.0 13.6 10.5 26 27 A L - 0 0 21 -2,-0.3 2,-1.1 -10,-0.1 -24,-0.2 -0.898 16.0-137.9-104.5 136.5 38.4 10.4 12.5 27 28 A N E -a 2 0A 87 -26,-3.5 -24,-2.6 -2,-0.4 2,-0.5 -0.834 33.5-144.7 -85.7 99.6 41.7 9.1 13.8 28 29 A K E -a 3 0A 85 -2,-1.1 2,-0.6 -26,-0.2 -24,-0.2 -0.579 21.0-176.2 -79.6 119.9 41.0 5.5 12.9 29 30 A K E -a 4 0A 75 -26,-3.3 -24,-1.9 -2,-0.5 2,-0.1 -0.937 19.9-139.6-122.0 104.4 42.5 3.1 15.4 30 31 A L E -a 5 0A 108 -2,-0.6 2,-0.6 -26,-0.2 -24,-0.2 -0.441 13.6-161.5 -64.0 132.6 42.1 -0.6 14.6 31 32 A L - 0 0 12 -26,-2.1 2,-1.2 -2,-0.1 3,-0.1 -0.943 12.1-143.5-121.1 104.8 41.2 -2.6 17.7 32 33 A N >>> + 0 0 70 -2,-0.6 5,-2.2 1,-0.2 3,-0.8 -0.565 21.0 178.9 -76.6 96.9 41.9 -6.2 17.0 33 34 A L G >45S+ 0 0 58 -2,-1.2 3,-1.2 1,-0.2 -1,-0.2 0.878 81.2 60.5 -65.8 -37.8 39.2 -8.1 18.8 34 35 A Q G 345S+ 0 0 159 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.761 107.6 47.0 -60.9 -23.4 40.6 -11.5 17.6 35 36 A A G <45S- 0 0 66 -3,-0.8 -1,-0.3 0, 0.0 -2,-0.2 0.542 116.0-117.6 -89.2 -13.8 43.8 -10.5 19.5 36 37 A G T X<5 + 0 0 18 -3,-1.2 3,-1.1 -4,-0.5 4,-0.5 0.722 66.8 143.6 80.7 24.6 41.8 -9.5 22.6 37 38 A E G > < + 0 0 66 -5,-2.2 3,-0.8 1,-0.3 6,-0.3 0.837 69.0 56.5 -66.9 -32.3 43.0 -5.9 22.4 38 39 A H G 3 S+ 0 0 27 -6,-0.2 -1,-0.3 1,-0.2 9,-0.1 0.644 104.4 54.9 -66.9 -18.9 39.6 -4.6 23.6 39 40 A L G < S+ 0 0 85 -3,-1.1 -1,-0.2 -6,-0.1 -2,-0.2 0.490 81.9 109.0 -98.0 -7.1 39.9 -6.8 26.7 40 41 A K S X> S- 0 0 103 -3,-0.8 4,-2.3 -4,-0.5 3,-0.9 -0.408 82.7-112.7 -68.4 146.4 43.3 -5.3 27.8 41 42 A P H 3> S+ 0 0 101 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.821 114.6 60.3 -47.5 -38.2 43.3 -3.1 31.0 42 43 A E H 34 S+ 0 0 135 1,-0.2 4,-0.4 2,-0.2 -4,-0.1 0.883 110.2 39.4 -64.7 -38.6 44.2 -0.0 28.8 43 44 A F H X> S+ 0 0 9 -3,-0.9 4,-2.8 -6,-0.3 3,-1.8 0.910 108.2 61.0 -78.0 -38.4 41.1 -0.3 26.7 44 45 A L H 3< S+ 0 0 64 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.800 97.8 60.8 -55.9 -29.8 38.8 -1.2 29.6 45 46 A K T 3< S+ 0 0 193 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.769 112.4 38.1 -66.4 -26.6 39.7 2.1 31.2 46 47 A I T <4 S+ 0 0 46 -3,-1.8 -2,-0.2 -4,-0.4 -1,-0.2 0.889 138.4 10.1 -88.1 -50.5 38.2 3.8 28.1 47 48 A N >< - 0 0 0 -4,-2.8 3,-2.1 -9,-0.1 -1,-0.3 -0.855 61.6-170.5-133.9 100.1 35.2 1.5 27.5 48 49 A P T 3 S+ 0 0 87 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.657 89.9 60.5 -65.3 -17.8 34.5 -1.0 30.3 49 50 A Q T 3 S- 0 0 101 2,-0.1 -5,-0.1 -5,-0.1 -10,-0.0 0.494 100.1-141.7 -83.8 -4.2 32.0 -2.8 28.1 50 51 A H < + 0 0 74 -3,-2.1 2,-0.3 1,-0.2 -12,-0.1 0.894 47.7 140.8 44.4 57.2 34.9 -3.5 25.6 51 52 A T - 0 0 44 2,-0.1 -1,-0.2 -13,-0.0 -47,-0.1 -0.876 45.0 -99.7-123.5 156.0 32.9 -2.9 22.5 52 53 A I S S+ 0 0 19 -2,-0.3 -40,-0.2 1,-0.1 -47,-0.2 -0.934 92.0 52.7-114.9 144.8 33.5 -1.3 19.1 53 54 A P + 0 0 3 0, 0.0 11,-0.7 0, 0.0 2,-0.4 0.500 69.4 165.6 -77.7 149.4 32.9 1.3 17.9 54 55 A T E -BC 4 63A 0 -50,-1.7 -50,-3.2 9,-0.2 2,-0.4 -0.998 16.9-160.9-127.0 135.2 34.3 3.4 20.7 55 56 A L E -BC 3 62A 0 7,-3.3 7,-2.7 -2,-0.4 2,-0.5 -0.900 6.8-167.3-110.6 141.5 34.9 7.2 20.2 56 57 A V E +BC 2 61A 29 -54,-2.3 -54,-2.7 -2,-0.4 2,-0.6 -0.963 13.2 176.9-127.3 114.5 37.2 9.3 22.3 57 58 A D E > - C 0 60A 2 3,-2.7 3,-2.0 -2,-0.5 -2,-0.0 -0.936 68.0 -36.1-124.2 103.0 36.6 13.0 21.6 58 59 A N T 3 S- 0 0 144 -2,-0.6 -1,-0.1 1,-0.3 3,-0.1 0.897 128.0 -36.3 49.8 50.6 38.6 15.4 23.7 59 60 A G T 3 S+ 0 0 75 1,-0.2 2,-0.7 0, 0.0 -1,-0.3 0.208 114.1 117.0 92.4 -13.0 38.5 13.4 26.9 60 61 A F E < -C 57 0A 91 -3,-2.0 -3,-2.7 2,-0.0 2,-0.5 -0.804 48.7-161.0 -95.8 111.4 34.9 12.1 26.3 61 62 A A E +C 56 0A 34 -2,-0.7 2,-0.4 -5,-0.2 -5,-0.2 -0.813 18.3 171.8 -90.3 128.1 34.7 8.3 25.8 62 63 A L E +C 55 0A 30 -7,-2.7 -7,-3.3 -2,-0.5 2,-0.2 -0.999 9.1 177.0-140.2 134.9 31.5 7.2 24.1 63 64 A W E +C 54 0A 65 -2,-0.4 -9,-0.2 -9,-0.2 4,-0.1 -0.778 40.9 84.4-129.9-174.9 30.3 3.9 22.7 64 65 A E >> - 0 0 80 -11,-0.7 4,-2.4 -2,-0.2 3,-0.8 0.754 69.1-127.1 77.1 104.8 27.1 2.5 21.1 65 66 A S H 3> S+ 0 0 2 1,-0.3 4,-2.8 2,-0.2 5,-0.1 0.829 106.7 51.7 -48.2 -42.3 27.2 3.3 17.4 66 67 A R H 3> S+ 0 0 35 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.836 109.8 48.9 -74.9 -28.1 23.9 5.0 17.3 67 68 A A H <> S+ 0 0 45 -3,-0.8 4,-2.7 2,-0.2 -1,-0.2 0.908 112.0 50.3 -70.8 -42.8 24.8 7.3 20.2 68 69 A I H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.918 107.6 53.9 -61.5 -44.4 28.0 8.1 18.4 69 70 A Q H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.941 112.5 42.8 -55.0 -49.9 26.2 8.9 15.1 70 71 A V H X S+ 0 0 18 -4,-1.7 4,-3.1 1,-0.2 5,-0.2 0.921 113.0 52.7 -64.6 -44.9 23.9 11.4 16.8 71 72 A Y H X S+ 0 0 46 -4,-2.7 4,-2.9 1,-0.2 5,-0.4 0.910 107.3 51.9 -58.3 -45.2 26.7 12.9 18.9 72 73 A L H X>S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.6 0.896 113.3 44.5 -59.3 -42.0 28.8 13.5 15.7 73 74 A V H X5S+ 0 0 6 -4,-1.8 4,-1.8 -5,-0.2 -2,-0.2 0.947 115.1 47.8 -66.7 -49.1 25.9 15.3 14.0 74 75 A E H <5S+ 0 0 120 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.909 123.8 31.9 -58.9 -42.8 25.0 17.4 17.1 75 76 A K H <5S+ 0 0 98 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.897 134.9 21.4 -83.8 -40.0 28.6 18.4 17.7 76 77 A Y H <5S+ 0 0 60 -4,-2.7 -3,-0.2 -5,-0.4 -2,-0.2 0.640 85.5 115.9-108.5 -18.2 30.1 18.6 14.2 77 78 A G << - 0 0 26 -4,-1.8 -55,-0.1 -5,-0.6 -54,-0.1 -0.361 52.0-152.8 -61.6 126.4 27.2 19.0 11.7 78 79 A K S S+ 0 0 198 -56,-0.3 2,-0.3 -2,-0.1 -1,-0.2 0.813 89.8 15.6 -64.1 -32.3 27.3 22.3 9.8 79 80 A T S S- 0 0 97 -57,-0.1 3,-0.3 -6,-0.0 4,-0.0 -0.860 80.6-121.6-130.6 168.7 23.6 21.9 9.6 80 81 A D S > S+ 0 0 58 -2,-0.3 3,-1.8 1,-0.2 -6,-0.1 0.164 72.8 120.2 -96.7 16.7 21.2 19.6 11.5 81 82 A S T 3 S+ 0 0 52 1,-0.3 -1,-0.2 2,-0.2 70,-0.2 0.851 75.7 48.4 -51.9 -41.0 19.9 18.0 8.3 82 83 A L T 3 S+ 0 0 24 -3,-0.3 72,-2.5 1,-0.3 73,-0.3 0.640 133.6 14.6 -75.2 -16.1 21.0 14.5 9.4 83 84 A Y S < S- 0 0 20 -3,-1.8 -1,-0.3 70,-0.2 -2,-0.2 -0.512 89.7-148.2-158.7 78.2 19.4 15.0 12.9 84 85 A P - 0 0 19 0, 0.0 6,-0.1 0, 0.0 -3,-0.1 -0.040 18.4-122.2 -59.4 154.1 17.0 17.9 12.9 85 86 A K S S+ 0 0 147 4,-0.1 -4,-0.0 5,-0.0 5,-0.0 0.770 81.1 104.8 -64.5 -29.2 16.3 20.1 15.9 86 87 A C > - 0 0 56 1,-0.1 4,-3.0 2,-0.0 5,-0.2 -0.362 67.9-143.5 -61.7 122.7 12.6 19.4 15.9 87 88 A P H > S+ 0 0 100 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.818 101.9 51.8 -56.0 -34.2 11.6 16.9 18.7 88 89 A K H > S+ 0 0 165 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.945 112.1 44.1 -67.8 -48.1 9.0 15.3 16.4 89 90 A K H > S+ 0 0 123 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.900 114.7 50.6 -63.8 -41.0 11.5 14.8 13.6 90 91 A R H X S+ 0 0 74 -4,-3.0 4,-3.5 1,-0.2 -1,-0.2 0.860 105.6 56.7 -59.6 -40.2 14.1 13.5 16.1 91 92 A A H X S+ 0 0 53 -4,-1.9 4,-3.1 -5,-0.2 -2,-0.2 0.889 106.1 48.7 -64.4 -41.7 11.6 11.1 17.6 92 93 A V H X S+ 0 0 55 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.936 114.3 46.5 -60.9 -47.8 10.9 9.4 14.2 93 94 A I H X S+ 0 0 1 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.945 112.7 50.4 -59.2 -47.4 14.7 9.2 13.7 94 95 A N H X S+ 0 0 52 -4,-3.5 4,-2.5 1,-0.2 5,-0.2 0.932 109.1 50.8 -58.3 -46.7 15.1 7.8 17.2 95 96 A Q H X S+ 0 0 79 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.923 110.9 49.2 -55.8 -46.8 12.3 5.2 16.7 96 97 A R H X S+ 0 0 36 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.875 109.4 52.3 -62.7 -35.9 14.1 4.1 13.4 97 98 A L H X S+ 0 0 10 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.915 111.5 45.7 -64.9 -43.1 17.4 3.8 15.3 98 99 A Y H X S+ 0 0 173 -4,-2.5 4,-3.2 2,-0.2 5,-0.4 0.866 112.2 52.3 -66.3 -36.9 15.8 1.6 18.0 99 100 A F H X>S+ 0 0 14 -4,-2.6 5,-2.5 -5,-0.2 4,-2.1 0.936 108.3 51.5 -58.7 -46.4 14.2 -0.4 15.2 100 101 A D H <>S+ 0 0 2 -4,-2.7 5,-3.2 3,-0.2 6,-0.4 0.930 119.7 34.6 -59.9 -45.4 17.6 -0.8 13.6 101 102 A M H <>S+ 0 0 69 -4,-2.3 5,-0.9 4,-0.2 -2,-0.2 0.971 127.7 31.8 -69.7 -54.8 19.1 -2.1 16.8 102 103 A G H <5S+ 0 0 45 -4,-3.2 -3,-0.2 3,-0.2 -2,-0.2 0.623 133.1 18.5 -92.7 -14.7 16.3 -4.0 18.5 103 104 A T T X5S+ 0 0 59 -4,-2.1 4,-1.6 -5,-0.4 -3,-0.2 0.737 128.3 31.2-117.5 -62.7 14.4 -5.4 15.5 104 105 A L H >S+ 0 0 0 -4,-1.6 4,-3.2 2,-0.2 5,-0.6 0.966 113.4 44.1 -57.9 -55.0 20.6 -10.5 12.0 109 110 A A H X5S+ 0 0 11 -4,-2.8 4,-1.4 1,-0.2 -2,-0.2 0.911 111.2 53.2 -58.8 -45.6 22.5 -11.3 15.2 110 111 A N H <5S+ 0 0 89 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.848 121.0 31.7 -61.5 -35.9 19.9 -13.9 16.4 111 112 A Y H <5S+ 0 0 38 -4,-1.6 4,-0.4 15,-0.2 12,-0.3 0.879 129.1 30.0 -88.0 -46.7 20.1 -15.9 13.1 112 113 A Y H X5S+ 0 0 14 -4,-3.2 4,-3.3 -5,-0.2 5,-0.3 0.818 105.9 67.8 -90.3 -35.7 23.7 -15.4 11.8 113 114 A Y H XXS+ 0 0 77 -4,-1.4 4,-3.0 -5,-0.6 5,-0.8 0.904 99.4 49.3 -55.3 -46.2 25.7 -15.1 15.0 114 115 A P H >5S+ 0 0 52 0, 0.0 6,-2.6 0, 0.0 4,-1.0 0.872 116.9 45.3 -64.2 -32.3 25.2 -18.6 16.3 115 116 A Q H >5S+ 0 0 58 -4,-0.4 4,-0.8 4,-0.3 -2,-0.2 0.956 121.6 33.9 -69.2 -55.5 26.2 -19.9 12.9 116 117 A V H <5S+ 0 0 11 -4,-3.3 -3,-0.2 1,-0.2 -1,-0.1 0.807 132.4 28.9 -77.4 -27.3 29.3 -17.7 12.3 117 118 A F H <5S+ 0 0 106 -4,-3.0 -2,-0.2 -5,-0.3 -1,-0.2 0.755 134.0 26.9-102.2 -29.8 30.5 -17.5 15.9 118 119 A A H <> - 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