==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 12-JAN-11 3QAW . COMPND 2 MOLECULE: RHO-CLASS GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LATERNULA ELLIPTICA; . AUTHOR A.K.PARK,J.H.MOON,Y.M.CHI . 219 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11499.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 154 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 3.7 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 9 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 42.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.8 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 1 2 0 1 0 0 2 1 1 0 1 0 0 0 0 0 0 0 0 0 1 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 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 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 5 A S 0 0 117 0, 0.0 58,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 128.8 34.3 68.8 38.4 2 6 A K - 0 0 94 24,-0.0 58,-0.4 26,-0.0 26,-0.1 -0.987 360.0-119.6-126.9 124.2 33.5 66.1 35.8 3 7 A P - 0 0 2 0, 0.0 26,-3.2 0, 0.0 2,-0.4 -0.197 22.3-159.8 -59.5 148.6 31.5 62.9 36.7 4 8 A F E -aB 29 58A 50 54,-2.3 54,-2.2 24,-0.2 2,-0.4 -0.999 7.2-171.6-134.0 130.8 33.1 59.5 36.3 5 9 A V E -aB 30 57A 0 24,-2.2 26,-1.7 -2,-0.4 2,-0.5 -0.977 13.7-158.2-132.4 123.7 31.1 56.3 36.1 6 10 A Y E +aB 31 56A 17 50,-2.5 50,-1.4 -2,-0.4 2,-0.3 -0.854 34.5 155.0 -93.8 128.5 32.2 52.7 36.1 7 11 A W E -a 32 0A 17 24,-2.0 26,-2.2 -2,-0.5 2,-0.3 -0.975 31.0-137.3-152.5 164.8 29.5 50.5 34.5 8 12 A G > - 0 0 2 -2,-0.3 3,-0.8 24,-0.2 2,-0.3 -0.759 33.5 -87.1-122.9 169.6 28.9 47.2 32.7 9 13 A S T 3 S+ 0 0 20 24,-0.5 26,-0.1 -2,-0.3 193,-0.1 -0.566 103.6 11.5 -80.6 132.7 26.9 46.0 29.8 10 14 A G T 3 S+ 0 0 20 -2,-0.3 -1,-0.2 1,-0.2 192,-0.0 0.588 87.4 134.4 82.3 12.4 23.3 44.9 30.2 11 15 A S <> - 0 0 19 -3,-0.8 4,-2.4 1,-0.1 3,-0.4 -0.853 44.4-158.3-101.0 114.1 22.9 46.2 33.7 12 16 A P H > S+ 0 0 31 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.864 94.3 56.8 -57.1 -39.1 19.7 48.2 34.5 13 17 A P H > S+ 0 0 49 0, 0.0 4,-1.2 0, 0.0 -2,-0.0 0.926 112.2 42.4 -60.2 -39.0 21.2 49.9 37.5 14 18 A C H > S+ 0 0 1 -3,-0.4 4,-2.2 40,-0.2 5,-0.2 0.887 110.7 55.6 -71.6 -40.4 24.0 51.2 35.2 15 19 A W H X S+ 0 0 8 -4,-2.4 4,-3.0 1,-0.2 5,-0.3 0.914 102.1 57.4 -59.4 -44.7 21.6 52.1 32.4 16 20 A K H X S+ 0 0 18 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.927 109.5 45.5 -50.6 -49.3 19.6 54.3 34.8 17 21 A V H X S+ 0 0 0 -4,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.883 112.6 49.5 -63.5 -41.8 22.7 56.3 35.5 18 22 A L H X S+ 0 0 4 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.907 110.4 50.6 -66.5 -41.2 23.7 56.6 31.8 19 23 A L H X S+ 0 0 0 -4,-3.0 4,-3.5 2,-0.2 5,-0.3 0.951 110.3 49.0 -60.8 -50.4 20.2 57.7 30.8 20 24 A V H X S+ 0 0 0 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.936 113.1 48.1 -53.9 -49.5 20.1 60.4 33.4 21 25 A L H <>S+ 0 0 0 -4,-2.3 5,-2.9 2,-0.2 -1,-0.2 0.899 117.5 40.7 -57.4 -46.9 23.6 61.6 32.4 22 26 A Q H ><5S+ 0 0 59 -4,-2.6 3,-1.4 3,-0.2 -2,-0.2 0.932 112.9 53.0 -68.2 -50.4 22.7 61.7 28.7 23 27 A E H 3<5S+ 0 0 15 -4,-3.5 -2,-0.2 1,-0.3 -1,-0.2 0.832 115.1 41.3 -56.4 -35.7 19.2 63.1 29.1 24 28 A K T 3<5S- 0 0 12 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.451 111.3-128.9 -91.7 -0.5 20.6 66.0 31.1 25 29 A K T < 5 + 0 0 158 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.853 45.8 166.1 56.2 42.1 23.4 66.2 28.6 26 30 A I < - 0 0 22 -5,-2.9 2,-0.5 -6,-0.2 -1,-0.2 -0.758 37.1-127.0 -89.8 129.0 26.2 66.1 31.3 27 31 A D + 0 0 118 -2,-0.5 2,-0.3 -5,-0.0 -5,-0.0 -0.649 41.5 172.9 -77.7 122.6 29.7 65.4 30.0 28 32 A Y - 0 0 36 -2,-0.5 2,-0.3 -26,-0.1 -24,-0.2 -0.893 32.0-126.9-133.4 162.7 31.1 62.5 31.9 29 33 A D E -a 4 0A 71 -26,-3.2 -24,-2.2 -2,-0.3 2,-0.3 -0.751 33.6-171.4-101.9 153.0 34.1 60.1 32.0 30 34 A E E -a 5 0A 87 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.959 28.3-153.9-147.2 163.6 33.6 56.4 32.1 31 35 A K E -a 6 0A 94 -26,-1.7 -24,-2.0 -2,-0.3 2,-0.9 -0.949 18.2-152.5-137.1 108.9 35.2 53.0 32.5 32 36 A I E -a 7 0A 84 -2,-0.4 -24,-0.2 -26,-0.2 2,-0.2 -0.782 23.5-159.8 -87.2 107.8 33.3 50.2 30.7 33 37 A I - 0 0 12 -26,-2.2 2,-0.6 -2,-0.9 -24,-0.5 -0.482 15.3-121.3 -90.2 158.7 34.2 47.1 32.8 34 38 A S > - 0 0 21 1,-0.2 5,-3.5 -2,-0.2 6,-0.4 -0.893 16.8-170.7-101.9 119.1 34.0 43.5 31.9 35 39 A F T > 5S+ 0 0 74 -2,-0.6 3,-2.7 3,-0.2 -1,-0.2 0.921 89.2 55.9 -70.2 -46.5 31.8 41.4 34.1 36 40 A S T 3 5S+ 0 0 109 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.809 111.8 43.9 -56.9 -30.4 33.0 38.1 32.5 37 41 A K T 3 5S- 0 0 156 0, 0.0 -1,-0.3 0, 0.0 -2,-0.2 0.218 116.4-121.2 -97.4 12.0 36.5 39.1 33.4 38 42 A K T X 5 + 0 0 130 -3,-2.7 3,-1.4 1,-0.1 -3,-0.2 0.798 58.8 152.0 53.5 39.0 35.2 40.2 36.9 39 43 A E G > < + 0 0 72 -5,-3.5 3,-1.2 1,-0.3 6,-0.2 0.610 61.0 72.9 -74.6 -10.4 36.4 43.8 36.5 40 44 A H G 3 S+ 0 0 33 -6,-0.4 -1,-0.3 1,-0.3 -5,-0.1 0.580 96.1 54.5 -76.8 -8.4 33.6 45.0 38.9 41 45 A K G < S+ 0 0 87 -3,-1.4 -1,-0.3 -6,-0.1 -2,-0.2 0.142 80.0 131.5-107.8 16.3 35.7 43.5 41.6 42 46 A S <> - 0 0 39 -3,-1.2 4,-2.3 1,-0.1 5,-0.1 -0.214 69.7-116.5 -66.2 163.3 38.9 45.4 40.8 43 47 A E H > S+ 0 0 145 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.864 116.8 58.0 -67.0 -37.3 40.8 47.1 43.7 44 48 A E H > S+ 0 0 98 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.884 111.1 42.6 -59.3 -40.0 40.1 50.4 42.1 45 49 A I H > S+ 0 0 0 -6,-0.2 4,-2.9 1,-0.2 3,-0.3 0.881 111.1 55.2 -73.5 -41.9 36.4 49.7 42.2 46 50 A L H < S+ 0 0 56 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.834 99.4 59.6 -64.1 -33.2 36.5 48.3 45.8 47 51 A E H < S+ 0 0 171 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.917 117.8 32.6 -61.9 -39.2 38.2 51.3 47.3 48 52 A L H < S+ 0 0 51 -4,-0.8 -2,-0.2 -3,-0.3 -1,-0.2 0.801 132.1 31.4 -83.9 -34.4 35.2 53.4 46.1 49 53 A N >< - 0 0 6 -4,-2.9 3,-2.4 1,-0.1 -1,-0.3 -0.869 62.2-165.0-132.2 98.9 32.5 50.7 46.5 50 54 A P T 3 S+ 0 0 111 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.685 90.6 60.3 -55.5 -17.9 33.0 48.1 49.3 51 55 A R T 3 S- 0 0 173 -6,-0.1 -5,-0.1 2,-0.1 -6,-0.0 0.579 103.7-129.5 -88.1 -7.7 30.4 45.9 47.6 52 56 A G < + 0 0 1 -3,-2.4 2,-0.3 -7,-0.2 -6,-0.1 0.976 60.7 130.4 59.4 57.5 32.3 45.5 44.4 53 57 A Q - 0 0 92 -8,-0.2 -1,-0.2 -4,-0.1 -2,-0.1 -0.888 49.3 -90.0-136.5 166.9 29.4 46.5 42.1 54 58 A V S S+ 0 0 17 -2,-0.3 -40,-0.2 -49,-0.0 -47,-0.2 -0.950 92.3 55.7-125.2 147.9 28.5 48.8 39.3 55 59 A P + 0 0 6 0, 0.0 2,-0.4 0, 0.0 -48,-0.2 0.452 66.6 167.1 -72.0 152.6 27.5 51.5 38.9 56 60 A T E -B 6 0A 0 -50,-1.4 -50,-2.5 -2,-0.1 2,-0.3 -0.979 17.3-174.2-128.3 136.7 30.3 53.1 41.0 57 61 A F E -BC 5 64A 0 7,-1.0 7,-2.4 -2,-0.4 2,-0.3 -0.993 20.6-178.9-148.6 144.9 30.4 56.8 40.6 58 62 A T E +BC 4 63A 29 -54,-2.2 -54,-2.3 -2,-0.3 5,-0.2 -0.891 9.8 179.0-133.0 162.7 32.3 60.0 41.6 59 63 A D E > S- C 0 62A 2 3,-1.7 3,-1.1 -2,-0.3 2,-0.7 -0.452 75.9 -53.2-163.6 76.0 32.0 63.7 40.9 60 64 A G T 3 S- 0 0 52 -58,-0.4 -1,-0.1 1,-0.3 -56,-0.0 -0.784 124.0 -17.2 87.9-117.9 34.8 65.5 42.7 61 65 A D T 3 S+ 0 0 163 -2,-0.7 2,-0.5 -3,-0.1 -1,-0.3 0.525 115.6 107.9 -95.4 -11.0 34.8 64.4 46.3 62 66 A V E < -C 59 0A 45 -3,-1.1 -3,-1.7 2,-0.0 2,-0.4 -0.560 47.4-179.7 -72.5 119.2 31.3 63.2 45.8 63 67 A V E +C 58 0A 71 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.992 8.6 160.0-123.6 127.2 31.2 59.4 45.8 64 68 A V E +C 57 0A 29 -7,-2.4 -7,-1.0 -2,-0.4 -15,-0.0 -0.993 13.2 171.0-147.1 139.7 27.8 57.6 45.3 65 69 A N + 0 0 32 -2,-0.3 -1,-0.1 -9,-0.2 5,-0.1 0.775 48.6 95.4-120.0 -45.9 27.0 54.0 44.2 66 70 A E S >> S- 0 0 121 1,-0.2 4,-2.5 2,-0.1 3,-0.7 -0.325 73.2-134.6 -52.0 122.5 23.4 53.0 44.6 67 71 A S H 3> S+ 0 0 11 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.869 104.9 51.3 -49.5 -40.1 22.1 53.7 41.1 68 72 A T H 3> S+ 0 0 38 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.849 109.1 49.7 -69.0 -32.2 19.0 55.4 42.6 69 73 A A H <> S+ 0 0 42 -3,-0.7 4,-2.6 2,-0.2 -2,-0.2 0.900 109.6 52.0 -71.5 -39.1 21.1 57.6 44.8 70 74 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.949 110.2 48.2 -60.9 -49.8 23.3 58.6 41.9 71 75 A C H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.901 112.9 48.2 -58.3 -43.9 20.2 59.6 39.8 72 76 A M H X S+ 0 0 39 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.908 111.9 49.6 -64.9 -39.9 18.8 61.7 42.7 73 77 A Y H X S+ 0 0 38 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.919 110.7 49.6 -64.0 -42.6 22.1 63.4 43.2 74 78 A L H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.829 108.8 52.8 -63.8 -35.9 22.4 64.2 39.5 75 79 A E H < S+ 0 0 22 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.901 116.6 39.7 -66.3 -41.1 18.9 65.7 39.5 76 80 A E H < S+ 0 0 154 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.801 119.2 44.3 -79.5 -32.3 19.9 67.9 42.5 77 81 A K H < S+ 0 0 106 -4,-2.8 -3,-0.2 1,-0.3 -2,-0.2 0.888 122.1 35.3 -80.9 -40.5 23.4 68.8 41.3 78 82 A Y < + 0 0 59 -4,-2.2 3,-0.5 -5,-0.2 -1,-0.3 -0.765 68.0 162.3-117.2 83.8 22.5 69.6 37.7 79 83 A P + 0 0 64 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.528 47.5 95.9 -78.5 -9.8 19.0 71.1 37.7 80 84 A K S S+ 0 0 184 1,-0.3 -5,-0.0 -56,-0.1 -2,-0.0 0.856 91.1 37.8 -52.6 -42.2 19.1 72.7 34.2 81 85 A V S S- 0 0 50 -3,-0.5 -1,-0.3 -57,-0.1 -3,-0.1 -0.725 89.6-151.9-114.2 81.6 17.3 69.8 32.5 82 86 A P - 0 0 82 0, 0.0 4,-0.1 0, 0.0 -7,-0.0 -0.224 19.5-170.9 -54.4 131.1 14.6 68.6 35.1 83 87 A L S S+ 0 0 7 2,-0.1 76,-2.3 75,-0.1 77,-0.3 0.335 78.4 61.8-101.8 2.7 13.6 64.9 35.0 84 88 A F S S- 0 0 8 74,-0.2 7,-0.1 75,-0.1 73,-0.0 -0.968 86.7-123.8-126.6 142.3 10.9 65.8 37.5 85 89 A P - 0 0 31 0, 0.0 -2,-0.1 0, 0.0 9,-0.0 -0.230 24.7-119.1 -74.8 176.3 8.0 68.3 36.9 86 90 A S S S+ 0 0 115 -4,-0.1 2,-0.4 4,-0.0 3,-0.0 0.740 83.8 100.7 -90.2 -23.9 7.6 71.2 39.4 87 91 A D > - 0 0 77 1,-0.2 4,-2.5 2,-0.1 5,-0.2 -0.475 64.4-151.0 -65.5 118.8 4.2 70.2 40.6 88 92 A T H > S+ 0 0 115 -2,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.868 95.9 51.4 -58.1 -39.4 4.7 68.5 44.0 89 93 A T H > S+ 0 0 111 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.876 113.1 44.2 -65.9 -40.0 1.5 66.4 43.5 90 94 A I H > S+ 0 0 75 1,-0.2 4,-1.4 2,-0.2 3,-0.4 0.826 108.1 58.0 -75.2 -31.7 2.6 65.3 40.0 91 95 A R H X S+ 0 0 73 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.874 98.2 62.7 -64.2 -34.9 6.1 64.6 41.3 92 96 A A H X S+ 0 0 56 -4,-1.5 4,-2.3 1,-0.2 -1,-0.2 0.878 102.4 49.2 -56.8 -39.1 4.5 62.2 43.8 93 97 A K H X S+ 0 0 93 -4,-0.8 4,-2.3 -3,-0.4 -1,-0.2 0.869 109.0 52.1 -69.3 -36.4 3.3 60.1 40.8 94 98 A V H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.914 111.6 46.5 -65.1 -43.1 6.7 60.1 39.3 95 99 A Y H X S+ 0 0 74 -4,-2.8 4,-2.3 2,-0.2 5,-0.3 0.896 109.8 55.2 -64.7 -41.8 8.2 58.9 42.5 96 100 A Q H X S+ 0 0 98 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.933 112.4 41.3 -56.2 -50.0 5.5 56.3 42.8 97 101 A R H X S+ 0 0 22 -4,-2.3 4,-1.0 2,-0.2 -1,-0.2 0.896 111.9 56.8 -67.2 -41.6 6.2 54.8 39.4 98 102 A M H >< S+ 0 0 0 -4,-2.4 3,-0.5 1,-0.2 -2,-0.2 0.945 116.1 33.1 -52.4 -58.1 10.0 55.0 39.9 99 103 A F H >< S+ 0 0 105 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.769 110.1 64.5 -74.3 -27.8 10.1 52.9 43.1 100 104 A E H >< S+ 0 0 26 -4,-1.9 3,-2.1 -5,-0.3 4,-0.4 0.730 84.3 78.4 -68.7 -20.2 7.2 50.7 42.1 101 105 A T T XX S+ 0 0 5 -4,-1.0 4,-1.0 -3,-0.5 3,-0.7 0.632 72.6 78.7 -64.9 -11.1 9.4 49.4 39.2 102 106 A S H <> S+ 0 0 71 -3,-1.5 4,-1.3 1,-0.2 -1,-0.3 0.713 84.9 64.8 -68.2 -18.0 11.3 47.2 41.8 103 107 A N H <>>S+ 0 0 60 -3,-2.1 4,-3.2 2,-0.2 5,-0.6 0.831 91.5 59.8 -71.7 -35.8 8.2 44.9 41.4 104 108 A I H <>>S+ 0 0 3 -3,-0.7 4,-2.7 -4,-0.4 5,-1.3 0.958 103.5 53.1 -56.8 -48.8 9.0 44.2 37.8 105 109 A S H <5S+ 0 0 67 -4,-1.0 -1,-0.2 3,-0.2 -2,-0.2 0.906 117.7 35.5 -51.3 -49.0 12.3 42.8 38.9 106 110 A T H <5S+ 0 0 77 -4,-1.3 4,-0.3 3,-0.2 -2,-0.2 0.933 126.5 33.6 -75.7 -49.8 10.7 40.5 41.4 107 111 A N H <5S+ 0 0 56 -4,-3.2 4,-0.3 2,-0.1 -3,-0.2 0.790 131.2 31.1 -80.0 -27.6 7.5 39.4 39.8 108 112 A V T >X S+ 0 0 59 -4,-0.3 4,-2.9 -6,-0.3 -1,-0.3 0.910 90.6 60.0 -70.6 -39.7 11.7 35.7 38.7 111 115 A F H <> S+ 0 0 2 -3,-2.0 4,-1.3 -4,-0.3 -1,-0.2 0.886 110.7 40.3 -52.0 -42.9 10.1 33.9 35.8 112 116 A V H X S+ 0 0 3 -4,-0.6 4,-1.2 2,-0.2 -1,-0.2 0.900 113.0 54.6 -74.1 -43.1 13.5 34.0 34.0 113 117 A Q H >X S+ 0 0 83 -4,-2.3 4,-3.7 1,-0.2 3,-1.3 0.960 106.5 51.1 -53.1 -58.8 15.5 33.2 37.1 114 118 A Y H 3< S+ 0 0 26 -4,-2.9 4,-0.3 1,-0.3 -1,-0.2 0.887 107.3 51.6 -46.6 -53.0 13.6 30.0 37.9 115 119 A K H 3< S+ 0 0 53 -4,-1.3 -1,-0.3 -5,-0.3 5,-0.2 0.755 119.4 38.5 -60.4 -24.7 14.0 28.6 34.4 116 120 A M H X< S+ 0 0 105 -3,-1.3 3,-0.8 -4,-1.2 -2,-0.2 0.896 119.2 43.4 -90.6 -51.0 17.7 29.2 34.7 117 121 A K T 3< S+ 0 0 131 -4,-3.7 2,-2.0 1,-0.2 -3,-0.2 0.973 124.9 25.8 -57.5 -89.4 18.4 28.3 38.4 118 122 A N T > S+ 0 0 57 -4,-0.3 3,-1.1 3,-0.1 -1,-0.2 -0.130 92.0 158.4 -73.1 43.1 16.5 25.1 39.1 119 123 A K T < + 0 0 106 -2,-2.0 -3,-0.1 -3,-0.8 -4,-0.1 -0.079 58.2 34.3 -61.2 169.2 16.6 24.2 35.4 120 124 A D T 3 S+ 0 0 149 -5,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.264 106.9 81.3 66.2 -17.3 16.2 20.5 34.4 121 125 A S < + 0 0 79 -3,-1.1 2,-0.6 -6,-0.1 -1,-0.1 -0.396 66.7 168.6-112.1 50.1 13.8 20.6 37.4 122 126 A I - 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