==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-FEB-13 4JED . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHYLOBACTERIUM RADIOTOLERANS; . AUTHOR Y.PATSKOVSKY,R.TORO,R.BHOSLE,B.HILLERICH,R.D.SEIDEL,E.WASHIN . 212 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10926.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 3.8 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 . 1 0.5 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 . 9 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 44.3 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+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 0 0 0 0 0 0 2 1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 0 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 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 4 A T 0 0 120 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.9 2.2 22.7 3.9 2 5 A R - 0 0 172 24,-0.1 2,-0.2 2,-0.0 26,-0.2 -0.982 360.0-156.5-142.5 153.2 3.3 22.9 7.5 3 6 A Y E -a 28 0A 12 24,-1.7 26,-2.1 -2,-0.3 2,-0.4 -0.735 12.3-138.3-121.4 165.7 2.3 21.2 10.7 4 7 A R E -aB 29 55A 104 51,-1.6 51,-3.3 -2,-0.2 2,-0.5 -0.977 20.1-157.7-122.9 142.1 2.3 21.6 14.4 5 8 A L E -aB 30 54A 0 24,-2.7 26,-3.0 -2,-0.4 2,-0.5 -0.967 11.9-144.6-126.5 116.5 3.2 18.7 16.7 6 9 A I E +aB 31 53A 0 47,-2.7 47,-1.4 -2,-0.5 2,-0.3 -0.715 43.1 158.1 -76.4 124.4 2.2 18.3 20.3 7 10 A S E -a 32 0A 0 24,-2.5 26,-2.5 -2,-0.5 2,-0.3 -0.873 37.9-136.1-144.2 163.8 5.3 16.6 21.8 8 11 A A > - 0 0 2 -2,-0.3 3,-1.0 24,-0.2 26,-0.1 -0.979 29.5-116.9-128.9 149.0 7.1 16.0 25.1 9 12 A T T 3 S+ 0 0 50 -2,-0.3 194,-0.4 1,-0.3 195,-0.1 0.841 111.9 33.5 -57.4 -41.1 10.8 16.2 25.5 10 13 A P T 3 S+ 0 0 7 0, 0.0 -1,-0.3 0, 0.0 161,-0.1 0.621 86.9 127.3 -83.6 -12.1 11.4 12.5 26.5 11 14 A S <> - 0 0 12 -3,-1.0 4,-2.0 1,-0.2 -3,-0.1 -0.236 37.4-173.2 -63.9 119.0 8.7 11.1 24.3 12 15 A P H > S+ 0 0 6 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.873 87.8 56.0 -75.3 -33.4 10.0 8.3 22.0 13 16 A Y H > S+ 0 0 41 1,-0.2 4,-1.1 2,-0.2 -2,-0.1 0.938 111.7 43.1 -61.6 -45.9 6.6 8.1 20.2 14 17 A A H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 3,-0.2 0.882 108.3 60.4 -66.8 -35.6 6.8 11.8 19.4 15 18 A R H X S+ 0 0 4 -4,-2.0 4,-2.8 1,-0.2 5,-0.3 0.912 99.1 56.0 -60.8 -40.3 10.5 11.4 18.5 16 19 A K H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.910 111.6 44.1 -56.1 -43.6 9.7 9.0 15.7 17 20 A V H X S+ 0 0 0 -4,-1.1 4,-2.9 -3,-0.2 -2,-0.2 0.904 111.5 52.2 -68.3 -42.8 7.3 11.6 14.2 18 21 A R H X S+ 0 0 25 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.886 112.3 46.8 -59.9 -41.4 9.8 14.4 14.7 19 22 A I H X S+ 0 0 0 -4,-2.8 4,-3.0 -5,-0.2 5,-0.2 0.938 112.7 49.3 -65.6 -47.4 12.4 12.4 12.9 20 23 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 -5,-0.3 -2,-0.2 0.913 110.1 50.1 -59.8 -44.9 10.1 11.4 10.1 21 24 A L H <>S+ 0 0 0 -4,-2.9 5,-2.7 2,-0.2 4,-0.4 0.941 114.4 44.8 -58.5 -48.7 8.9 15.0 9.5 22 25 A A H ><5S+ 0 0 44 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.930 111.3 52.3 -64.1 -44.2 12.5 16.3 9.3 23 26 A E H 3<5S+ 0 0 42 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.839 110.9 48.8 -61.8 -31.2 13.6 13.4 7.1 24 27 A K T 3<5S- 0 0 14 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.457 114.8-117.0 -87.6 2.0 10.7 14.2 4.7 25 28 A G T < 5 + 0 0 61 -3,-1.5 -3,-0.2 -4,-0.4 -2,-0.1 0.795 62.6 150.5 68.6 30.8 11.6 17.9 4.6 26 29 A L < - 0 0 19 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.846 42.3-133.6-100.1 114.3 8.2 18.9 6.2 27 30 A P + 0 0 58 0, 0.0 -24,-1.7 0, 0.0 2,-0.3 -0.359 33.8 168.5 -65.3 145.6 8.4 22.0 8.3 28 31 A F E -a 3 0A 56 -26,-0.2 2,-0.5 -2,-0.0 -24,-0.2 -0.993 34.4-126.3-154.5 153.5 6.7 21.9 11.7 29 32 A E E -a 4 0A 102 -26,-2.1 -24,-2.7 -2,-0.3 2,-0.5 -0.888 27.3-134.6 -97.7 129.8 6.4 23.8 14.9 30 33 A L E -a 5 0A 65 -2,-0.5 2,-0.7 -26,-0.2 -24,-0.2 -0.735 15.8-165.8 -85.2 123.1 7.2 21.8 18.0 31 34 A V E -a 6 0A 26 -26,-3.0 -24,-2.5 -2,-0.5 2,-0.4 -0.895 12.9-158.0-112.7 94.8 4.6 22.3 20.8 32 35 A T E +a 7 0A 79 -2,-0.7 2,-0.3 -26,-0.2 -24,-0.2 -0.628 21.6 157.9 -84.1 131.7 6.1 21.0 24.0 33 36 A E - 0 0 33 -26,-2.5 -24,-0.2 -2,-0.4 7,-0.0 -0.950 46.2-120.4-140.2 157.8 3.9 20.0 26.8 34 37 A V > - 0 0 33 -2,-0.3 3,-1.5 -26,-0.1 6,-0.2 -0.926 26.6-162.1 -93.1 110.3 4.0 17.7 29.9 35 38 A P T 3 S+ 0 0 26 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.635 84.4 62.2 -76.8 -6.3 1.1 15.4 29.0 36 39 A W T 3 S+ 0 0 92 3,-0.0 2,-0.3 -3,-0.0 171,-0.1 0.434 89.3 83.5 -93.4 -8.3 0.9 14.2 32.7 37 40 A D S X S- 0 0 31 -3,-1.5 3,-1.9 1,-0.1 174,-0.0 -0.735 88.2-118.5 -96.6 153.2 0.0 17.7 34.0 38 41 A S T 3 S+ 0 0 109 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.689 108.0 71.0 -64.5 -19.2 -3.5 19.1 34.0 39 42 A A T 3 S+ 0 0 82 -5,-0.1 -1,-0.3 2,-0.0 -3,-0.0 0.524 71.6 121.3 -70.3 -10.7 -2.4 21.9 31.7 40 43 A T < - 0 0 23 -3,-1.9 4,-0.0 -6,-0.2 -7,-0.0 -0.290 51.4-158.5 -63.2 146.2 -2.0 19.6 28.8 41 44 A T > + 0 0 29 1,-0.2 3,-1.8 2,-0.1 4,-0.5 0.420 65.2 103.9-100.3 1.0 -4.1 20.3 25.7 42 45 A V G >> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 3,-1.8 0.838 70.8 63.5 -54.8 -35.1 -3.9 16.8 24.3 43 46 A P G 34 S+ 0 0 53 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.732 91.3 66.0 -65.6 -20.4 -7.5 15.9 25.4 44 47 A R G <4 S+ 0 0 203 -3,-1.8 -2,-0.2 1,-0.1 -3,-0.0 0.759 120.5 19.1 -67.0 -20.3 -8.8 18.6 23.0 45 48 A H T <4 S+ 0 0 64 -3,-1.8 -1,-0.1 -4,-0.5 16,-0.1 0.725 121.0 51.4-118.1 -36.8 -7.6 16.5 20.1 46 49 A N >< - 0 0 1 -4,-2.7 3,-2.2 1,-0.1 -1,-0.2 -0.953 56.9-157.4-118.1 112.6 -7.0 12.9 21.1 47 50 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -5,-0.0 0.751 99.6 59.0 -55.0 -25.4 -9.8 11.0 22.9 48 51 A L T 3 S- 0 0 106 2,-0.1 3,-0.1 -6,-0.1 -6,-0.0 0.512 106.0-133.8 -83.4 -5.0 -7.0 8.7 24.2 49 52 A E < + 0 0 119 -3,-2.2 2,-0.3 -7,-0.3 -7,-0.1 0.853 60.6 123.2 58.2 42.5 -5.3 11.8 25.8 50 53 A K - 0 0 120 -8,-0.2 -1,-0.2 2,-0.1 -2,-0.1 -0.922 50.9-102.8-127.4 155.6 -1.8 11.0 24.6 51 54 A L S S+ 0 0 18 -2,-0.3 -37,-0.2 -3,-0.1 2,-0.1 -0.821 78.5 75.5-109.1 157.5 0.8 12.7 22.6 52 55 A P + 0 0 4 0, 0.0 12,-0.8 0, 0.0 2,-0.4 0.404 58.9 172.0 -72.2 152.5 2.2 12.9 19.9 53 56 A V E -BC 6 63A 0 -47,-1.4 -47,-2.7 10,-0.2 2,-0.6 -0.986 23.2-149.1-130.9 121.2 -0.6 14.7 18.2 54 57 A L E -BC 5 62A 0 8,-3.0 8,-2.0 -2,-0.4 2,-0.6 -0.825 14.3-150.2 -86.7 117.3 -0.1 16.0 14.6 55 58 A L E -BC 4 61A 22 -51,-3.3 -51,-1.6 -2,-0.6 6,-0.2 -0.829 12.1-137.8 -94.8 123.7 -2.2 19.2 14.2 56 59 A L > - 0 0 43 4,-2.3 3,-1.3 -2,-0.6 -53,-0.1 -0.563 10.3-128.6 -88.4 141.6 -3.3 19.7 10.6 57 60 A P T 3 S+ 0 0 86 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.851 108.2 43.4 -62.2 -39.1 -3.1 23.2 9.0 58 61 A A T 3 S- 0 0 108 1,-0.3 2,-0.1 -3,-0.0 -2,-0.0 0.417 130.7 -75.9 -85.8 -0.2 -6.7 23.2 7.7 59 62 A G S < S+ 0 0 50 -3,-1.3 -1,-0.3 1,-0.3 2,-0.1 -0.207 87.2 61.2 120.7 153.1 -8.0 21.7 11.0 60 63 A G - 0 0 51 -3,-0.1 -4,-2.3 -2,-0.1 2,-0.3 -0.289 59.3-115.0 89.0-175.8 -8.2 18.4 12.8 61 64 A S E -C 55 0A 34 -6,-0.2 2,-0.4 -16,-0.1 -6,-0.2 -0.962 3.4-139.7-157.8 160.3 -5.5 16.1 14.1 62 65 A V E -C 54 0A 7 -8,-2.0 -8,-3.0 -2,-0.3 2,-0.3 -0.999 26.2-178.9-129.7 135.6 -3.8 12.7 13.8 63 66 A Y E +C 53 0A 73 -2,-0.4 -10,-0.2 -10,-0.2 -12,-0.1 -0.841 42.0 66.8-135.3 165.6 -2.7 10.7 16.9 64 67 A E S >> S- 0 0 85 -12,-0.8 4,-2.8 -2,-0.3 3,-0.6 0.767 72.7-123.7 82.8 108.6 -1.0 7.4 17.7 65 68 A S H 3> S+ 0 0 3 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.861 107.9 49.3 -53.7 -45.1 2.6 7.6 16.5 66 69 A S H 3> S+ 0 0 22 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.890 114.5 46.7 -62.4 -37.5 2.6 4.5 14.3 67 70 A Y H <> S+ 0 0 125 -3,-0.6 4,-2.8 2,-0.2 -2,-0.2 0.900 108.9 54.3 -69.8 -40.6 -0.6 5.8 12.6 68 71 A I H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.922 108.8 50.2 -57.9 -42.6 0.9 9.3 12.2 69 72 A L H X S+ 0 0 16 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.915 110.9 47.7 -64.8 -40.0 3.8 7.7 10.4 70 73 A Q H X S+ 0 0 80 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.911 112.1 50.9 -64.3 -40.3 1.4 5.7 8.1 71 74 A W H X S+ 0 0 45 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.936 110.6 48.7 -60.5 -48.0 -0.5 8.9 7.5 72 75 A L H X S+ 0 0 1 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.869 108.0 54.2 -61.7 -39.1 2.7 10.8 6.6 73 76 A E H < S+ 0 0 32 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.875 113.9 41.7 -65.7 -35.2 3.8 8.1 4.2 74 77 A L H < S+ 0 0 145 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.884 120.4 41.0 -75.5 -41.7 0.5 8.3 2.3 75 78 A K H < S+ 0 0 123 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.780 131.4 25.0 -76.6 -29.3 0.2 12.1 2.3 76 79 A H < + 0 0 37 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.1 -0.642 69.8 168.7-137.2 73.2 4.0 12.7 1.6 77 80 A P + 0 0 69 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.724 44.3 100.6 -68.4 -21.7 5.3 9.6 -0.1 78 81 A D S S+ 0 0 131 1,-0.2 3,-0.0 2,-0.1 -54,-0.0 -0.958 78.5 28.6-121.3 132.4 8.6 11.1 -1.2 79 82 A P S S- 0 0 61 0, 0.0 -1,-0.2 0, 0.0 2,-0.2 0.539 100.2-137.3 -76.4 148.3 11.2 10.7 0.2 80 83 A P - 0 0 72 0, 0.0 -2,-0.1 0, 0.0 -7,-0.0 -0.454 23.0-169.5 -78.7 145.4 10.0 7.3 1.4 81 84 A L S S+ 0 0 12 -2,-0.2 75,-2.9 -12,-0.1 76,-0.3 0.403 76.8 57.3-105.2 -3.2 10.6 5.9 4.9 82 85 A L S S- 0 0 42 73,-0.2 7,-0.1 74,-0.1 6,-0.0 -0.940 91.8-106.6-122.0 148.1 9.5 2.4 3.9 83 86 A P - 0 0 25 0, 0.0 -2,-0.1 0, 0.0 6,-0.1 -0.309 30.9-120.6 -61.7 158.1 10.8 0.1 1.2 84 87 A P S S+ 0 0 136 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.781 88.6 78.4 -75.3 -23.3 8.5 -0.3 -1.8 85 88 A D S > S- 0 0 73 1,-0.1 4,-2.3 4,-0.0 3,-0.4 -0.555 83.6-123.7 -93.4 148.5 8.0 -4.0 -1.5 86 89 A P H > S+ 0 0 97 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.865 109.5 55.5 -59.7 -38.0 5.7 -5.7 1.0 87 90 A D H > S+ 0 0 127 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.915 111.3 45.8 -61.7 -38.9 8.5 -7.9 2.6 88 91 A G H > S+ 0 0 7 -3,-0.4 4,-2.5 2,-0.2 5,-0.2 0.885 109.9 52.9 -72.3 -38.1 10.4 -4.7 3.4 89 92 A V H X S+ 0 0 43 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.946 111.9 46.5 -56.6 -49.2 7.4 -2.9 4.7 90 93 A L H X S+ 0 0 122 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.889 110.8 52.3 -67.2 -36.6 6.7 -5.7 7.0 91 94 A A H X S+ 0 0 41 -4,-2.2 4,-1.3 -5,-0.2 -1,-0.2 0.943 111.2 46.5 -64.6 -43.5 10.4 -5.9 8.1 92 95 A A H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 3,-0.2 0.918 111.2 52.1 -63.3 -44.0 10.5 -2.2 9.0 93 96 A R H X S+ 0 0 70 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.820 100.6 61.5 -63.3 -33.2 7.2 -2.4 10.8 94 97 A R H X S+ 0 0 156 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.917 103.9 49.9 -62.1 -41.1 8.4 -5.3 13.0 95 98 A Y H X S+ 0 0 6 -4,-1.3 4,-2.8 -3,-0.2 -1,-0.2 0.900 110.2 51.0 -59.8 -40.9 11.2 -3.0 14.3 96 99 A E H X S+ 0 0 1 -4,-1.6 4,-2.9 2,-0.2 5,-0.3 0.921 107.7 52.2 -64.6 -41.6 8.6 -0.4 15.0 97 100 A V H X S+ 0 0 82 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.917 112.7 45.5 -57.5 -45.6 6.4 -2.9 16.9 98 101 A L H X S+ 0 0 37 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.942 112.5 50.1 -66.2 -47.7 9.3 -3.9 19.1 99 102 A C H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.951 113.6 46.1 -52.0 -51.2 10.3 -0.3 19.7 100 103 A D H X S+ 0 0 20 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.893 112.2 49.8 -65.4 -41.2 6.8 0.7 20.7 101 104 A G H X S+ 0 0 30 -4,-2.3 4,-1.8 -5,-0.3 -1,-0.2 0.905 111.4 48.5 -66.7 -38.2 6.4 -2.4 23.0 102 105 A I H X S+ 0 0 2 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.954 112.8 48.9 -61.8 -48.8 9.7 -1.7 24.7 103 106 A C H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 5,-0.2 0.913 107.9 53.8 -60.7 -39.9 8.7 1.9 25.2 104 107 A D H X S+ 0 0 83 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.910 110.5 47.0 -59.8 -42.9 5.3 1.0 26.6 105 108 A A H X S+ 0 0 1 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.852 109.7 53.7 -68.8 -34.9 6.9 -1.2 29.2 106 109 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.925 109.3 48.5 -63.3 -44.0 9.4 1.5 30.1 107 110 A V H X S+ 0 0 31 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.937 111.2 49.2 -64.3 -44.4 6.6 4.0 30.7 108 111 A L H X S+ 0 0 76 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.896 112.5 49.3 -61.6 -38.4 4.7 1.5 32.9 109 112 A T H X S+ 0 0 3 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.933 108.1 53.4 -63.2 -46.6 7.9 0.8 34.8 110 113 A F H X S+ 0 0 40 -4,-2.7 4,-0.6 1,-0.2 -2,-0.2 0.936 112.4 43.6 -57.7 -47.5 8.5 4.5 35.3 111 114 A F H >X S+ 0 0 19 -4,-2.4 3,-0.9 1,-0.2 4,-0.6 0.880 108.5 56.6 -73.7 -30.0 5.1 5.1 36.8 112 115 A E H >< S+ 0 0 12 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.927 106.0 52.9 -59.3 -41.6 5.2 2.0 38.9 113 116 A R H 3< S+ 0 0 94 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.631 99.6 63.4 -71.7 -11.0 8.4 3.5 40.4 114 117 A Q H << S+ 0 0 105 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.582 85.9 95.2 -83.9 -15.2 6.5 6.7 41.1 115 118 A R S << S- 0 0 109 -3,-1.4 5,-0.1 -4,-0.6 -3,-0.0 -0.422 98.8 -82.9 -69.0 153.9 4.3 4.8 43.5 116 119 A D > - 0 0 139 1,-0.1 3,-2.1 3,-0.1 4,-0.4 -0.334 47.5-114.4 -51.7 139.5 5.1 4.8 47.2 117 120 A E G > S+ 0 0 149 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.849 113.8 57.5 -52.8 -43.9 7.7 2.1 47.7 118 121 A A G 3 S+ 0 0 109 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.747 108.0 49.1 -60.1 -23.7 5.5 -0.1 49.8 119 122 A G G < S+ 0 0 52 -3,-2.1 2,-0.3 -7,-0.1 -1,-0.3 0.346 80.8 116.7 -99.0 3.2 2.9 -0.2 47.0 120 123 A R < - 0 0 96 -3,-1.5 2,-0.8 -4,-0.4 -7,-0.1 -0.570 63.4-130.5 -76.7 136.6 5.2 -1.1 44.1 121 124 A S > - 0 0 42 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 -0.764 15.6-167.4 -93.0 109.2 4.5 -4.4 42.5 122 125 A A H > S+ 0 0 73 -2,-0.8 4,-2.6 1,-0.2 5,-0.2 0.911 89.6 50.1 -59.6 -42.8 7.5 -6.6 42.0 123 126 A P H > S+ 0 0 98 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.908 110.9 48.8 -66.5 -38.1 5.8 -9.0 39.7 124 127 A W H > S+ 0 0 103 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.943 112.4 48.8 -64.5 -44.5 4.4 -6.2 37.5 125 128 A L H X S+ 0 0 39 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.910 111.7 49.4 -58.4 -43.8 7.9 -4.7 37.3 126 129 A A H X S+ 0 0 46 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.909 109.2 52.3 -64.8 -40.6 9.4 -8.0 36.4 127 130 A R H X S+ 0 0 121 -4,-2.4 4,-1.2 1,-0.2 -1,-0.2 0.935 111.9 45.2 -59.0 -49.0 6.9 -8.6 33.7 128 131 A Q H X S+ 0 0 8 -4,-2.4 4,-1.9 1,-0.2 3,-0.4 0.908 108.4 57.7 -65.9 -36.5 7.6 -5.3 32.1 129 132 A R H X S+ 0 0 118 -4,-2.4 4,-2.7 1,-0.2 5,-0.4 0.870 100.1 57.1 -63.4 -35.3 11.4 -5.8 32.4 130 133 A R H X S+ 0 0 150 -4,-1.9 4,-2.2 1,-0.2 5,-0.4 0.878 108.3 48.4 -61.7 -36.4 11.2 -9.0 30.4 131 134 A K H X S+ 0 0 96 -4,-1.2 4,-2.1 -3,-0.4 5,-0.3 0.894 112.1 48.4 -68.6 -43.1 9.6 -7.0 27.5 132 135 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.968 120.5 34.6 -60.4 -55.8 12.2 -4.3 27.7 133 136 A E H X S+ 0 0 36 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.905 121.8 45.8 -72.6 -40.4 15.2 -6.6 27.7 134 137 A G H X S+ 0 0 41 -4,-2.2 4,-1.8 -5,-0.4 -3,-0.2 0.904 113.3 49.4 -71.2 -40.5 13.8 -9.3 25.4 135 138 A G H X S+ 0 0 12 -4,-2.1 4,-2.0 -5,-0.4 -2,-0.2 0.923 111.8 49.3 -61.3 -42.7 12.4 -6.8 22.9 136 139 A L H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.915 108.4 53.1 -63.9 -41.9 15.7 -5.0 22.8 137 140 A A H X S+ 0 0 42 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.857 107.9 51.9 -62.1 -34.7 17.6 -8.3 22.3 138 141 A E H X S+ 0 0 56 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.900 106.9 51.5 -69.1 -42.1 15.3 -9.1 19.4 139 142 A I H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.940 111.9 48.6 -55.4 -46.1 16.0 -5.7 17.7 140 143 A A H X S+ 0 0 7 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.890 111.1 49.9 -62.6 -40.3 19.7 -6.4 18.1 141 144 A R H < S+ 0 0 153 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.910 110.2 49.8 -64.2 -43.9 19.3 -9.9 16.6 142 145 A L H < S+ 0 0 42 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.883 111.7 48.4 -63.9 -40.1 17.4 -8.7 13.6 143 146 A L H >< S+ 0 0 2 -4,-2.2 3,-1.9 -5,-0.2 -1,-0.2 0.912 83.0 159.1 -65.6 -43.9 20.0 -6.0 12.9 144 147 A G T 3< - 0 0 30 -4,-2.3 -1,-0.1 1,-0.3 -2,-0.1 -0.261 69.9 -27.9 58.6-136.9 22.8 -8.4 13.2 145 148 A D T 3 S+ 0 0 153 -4,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.279 105.3 118.5 -95.8 11.6 26.0 -7.3 11.4 146 149 A R < - 0 0 100 -3,-1.9 6,-0.1 1,-0.1 3,-0.0 -0.296 67.2-129.7 -84.8 161.3 24.2 -5.2 8.8 147 150 A D S S+ 0 0 118 4,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.811 91.9 28.8 -76.5 -30.4 24.6 -1.4 8.3 148 151 A W S S- 0 0 49 3,-0.4 3,-0.2 -5,-0.1 -2,-0.1 -0.922 77.7-122.8-129.9 152.0 20.9 -0.7 8.3 149 152 A T S S+ 0 0 2 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.865 101.4 27.6 -61.7 -38.2 17.9 -2.4 9.9 150 153 A V S > S- 0 0 13 3,-0.4 3,-1.0 -3,-0.0 -1,-0.2 -0.985 119.5 -48.0-133.2 118.0 16.1 -3.0 6.6 151 154 A G T 3 S- 0 0 56 -2,-0.4 -3,-0.4 1,-0.2 -4,-0.1 -0.258 98.4 -39.6 63.0-139.1 17.8 -3.3 3.2 152 155 A D T 3 S+ 0 0 109 -5,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.142 113.5 42.0-115.1 11.4 20.5 -0.9 2.1 153 156 A R S < S- 0 0 158 -3,-1.0 -3,-0.4 0, 0.0 2,-0.1 -0.972 92.4 -64.2-155.9 168.7 19.3 2.5 3.3 154 157 A F + 0 0 22 -2,-0.3 2,-0.3 -6,-0.1 -2,-0.1 -0.312 60.0 154.3 -60.0 131.6 17.6 4.5 6.0 155 158 A T >> - 0 0 5 -4,-0.1 4,-1.6 -2,-0.1 3,-1.5 -0.880 61.6 -77.6-142.3 178.7 14.1 3.5 6.9 156 159 A L H 3> S+ 0 0 11 -75,-2.9 4,-2.6 -2,-0.3 5,-0.2 0.785 122.8 68.1 -47.1 -35.7 11.5 3.5 9.6 157 160 A G H 3> S+ 0 0 0 -76,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.888 101.8 45.4 -58.9 -35.9 13.3 0.5 11.1 158 161 A D H <> S+ 0 0 0 -3,-1.5 4,-2.8 2,-0.2 5,-0.4 0.863 108.8 55.2 -75.0 -36.5 16.3 2.8 11.9 159 162 A I H X S+ 0 0 0 -4,-1.6 4,-2.2 1,-0.2 5,-0.2 0.947 112.7 44.6 -55.3 -48.4 13.9 5.4 13.3 160 163 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.942 115.4 45.0 -63.6 -50.9 12.6 2.7 15.6 161 164 A A H X S+ 0 0 1 -4,-2.4 4,-1.8 1,-0.2 5,-0.2 0.923 117.1 44.4 -64.3 -42.8 16.0 1.3 16.6 162 165 A G H X S+ 0 0 1 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.881 113.7 50.9 -70.5 -35.4 17.6 4.6 17.2 163 166 A T H X S+ 0 0 1 -4,-2.2 4,-2.1 -5,-0.4 -2,-0.2 0.941 110.1 47.1 -66.0 -48.9 14.6 6.0 19.1 164 167 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.930 113.5 48.2 -65.8 -40.1 14.3 3.1 21.5 165 168 A T H X S+ 0 0 1 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.943 111.8 49.2 -64.7 -43.0 18.0 3.1 22.3 166 169 A G H X S+ 0 0 11 -4,-2.1 4,-0.6 1,-0.2 -1,-0.2 0.876 112.2 49.8 -62.1 -34.4 18.1 6.8 22.9 167 170 A Y H >X S+ 0 0 11 -4,-2.1 4,-2.9 1,-0.2 3,-1.2 0.893 103.3 58.1 -72.3 -41.0 15.1 6.6 25.1 168 171 A L H 3X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.3 7,-0.2 0.899 99.8 59.3 -57.8 -37.2 16.5 3.7 27.2 169 172 A S H 3< S+ 0 0 66 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.771 115.7 35.1 -64.1 -22.4 19.4 6.0 28.1 170 173 A V H << S+ 0 0 41 -3,-1.2 -2,-0.2 -4,-0.6 -1,-0.2 0.886 132.3 22.1 -93.1 -50.4 17.0 8.5 29.6 171 174 A R H < S+ 0 0 39 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.2 0.460 132.9 32.2-109.0 -1.9 14.2 6.4 31.2 172 175 A F >< + 0 0 2 -4,-2.2 3,-1.8 -5,-0.4 -1,-0.2 -0.341 69.3 157.8-142.8 57.0 15.8 2.9 31.8 173 176 A P T 3 + 0 0 93 0, 0.0 -4,-0.1 0, 0.0 -2,-0.1 0.655 60.1 73.2 -65.2 -17.5 19.4 4.0 32.5 174 177 A E T 3 S+ 0 0 97 -6,-0.1 2,-0.7 2,-0.1 -5,-0.1 0.702 78.6 87.8 -66.3 -20.8 20.3 0.8 34.4 175 178 A L < - 0 0 8 -3,-1.8 2,-1.9 -7,-0.2 3,-0.2 -0.729 68.9-152.4 -89.0 114.6 20.4 -1.2 31.1 176 179 A D > + 0 0 102 -2,-0.7 4,-2.1 1,-0.2 3,-0.3 -0.534 29.1 163.3 -84.0 72.4 23.8 -1.1 29.4 177 180 A W H > + 0 0 10 -2,-1.9 4,-2.2 1,-0.2 8,-0.2 0.820 68.8 58.2 -64.5 -32.6 22.4 -1.6 25.9 178 181 A R H 4 S+ 0 0 99 -3,-0.2 7,-0.3 1,-0.2 -1,-0.2 0.879 109.0 45.6 -65.1 -37.1 25.6 -0.4 24.3 179 182 A A H 4 S+ 0 0 63 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.889 117.9 40.8 -73.7 -42.4 27.7 -3.1 26.0 180 183 A R H < S+ 0 0 115 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.821 128.3 31.4 -75.1 -28.3 25.3 -6.0 25.4 181 184 A H >X + 0 0 25 -4,-2.2 4,-1.8 -5,-0.2 3,-1.0 -0.636 61.6 168.6-131.5 73.5 24.5 -4.9 21.8 182 185 A P H 3> S+ 0 0 59 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.783 79.6 64.1 -60.2 -25.1 27.5 -3.1 20.2 183 186 A N H 3> S+ 0 0 29 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.905 105.2 44.8 -61.1 -41.2 25.8 -3.3 16.9 184 187 A L H <> S+ 0 0 2 -3,-1.0 4,-2.9 2,-0.2 5,-0.2 0.854 109.4 56.5 -69.1 -35.5 23.1 -1.0 18.3 185 188 A A H X S+ 0 0 8 -4,-1.8 4,-2.2 -7,-0.3 -2,-0.2 0.944 111.0 43.6 -58.6 -47.9 25.8 1.2 19.8 186 189 A R H X S+ 0 0 159 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.914 114.8 47.9 -66.3 -43.4 27.3 1.6 16.4 187 190 A L H X S+ 0 0 5 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.940 111.5 51.4 -61.8 -45.9 24.0 2.2 14.6 188 191 A S H X S+ 0 0 9 -4,-2.9 4,-3.0 1,-0.2 5,-0.2 0.915 106.9 53.8 -55.9 -46.3 22.9 4.7 17.2 189 192 A D H X S+ 0 0 85 -4,-2.2 4,-0.7 -5,-0.2 -1,-0.2 0.910 112.3 43.9 -60.7 -39.1 26.2 6.6 16.8 190 193 A R H >< S+ 0 0 100 -4,-2.0 3,-0.7 1,-0.2 4,-0.4 0.950 116.3 45.9 -71.2 -42.2 25.6 6.9 13.1 191 194 A L H >< S+ 0 0 1 -4,-2.9 3,-1.9 1,-0.2 6,-0.4 0.877 104.1 61.0 -66.0 -39.7 21.9 7.8 13.4 192 195 A E H 3< S+ 0 0 45 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.727 97.8 61.3 -65.7 -19.0 22.4 10.4 16.2 193 196 A A T << S+ 0 0 79 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.629 80.6 100.9 -78.0 -15.5 24.6 12.4 13.8 194 197 A R S X> S- 0 0 65 -3,-1.9 4,-2.7 -4,-0.4 3,-0.9 -0.539 82.8-125.7 -68.4 138.0 21.7 12.8 11.3 195 198 A P H 3> S+ 0 0 110 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.854 109.0 59.5 -52.3 -37.1 20.2 16.3 11.7 196 199 A S H 34 S+ 0 0 7 1,-0.2 -174,-0.1 2,-0.2 -4,-0.1 0.869 113.2 37.4 -61.6 -38.3 16.7 14.8 12.3 197 200 A F H X4 S+ 0 0 0 -3,-0.9 3,-2.2 -6,-0.4 -1,-0.2 0.881 112.7 56.7 -75.5 -46.5 18.0 12.9 15.3 198 201 A A H 3< S+ 0 0 62 -4,-2.7 3,-0.4 1,-0.3 -2,-0.2 0.790 106.5 51.5 -61.8 -23.1 20.3 15.7 16.5 199 202 A D T 3< S+ 0 0 125 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.333 115.0 42.5 -91.6 7.1 17.3 18.0 16.7 200 203 A S < + 0 0 3 -3,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.120 69.7 151.5-141.7 21.7 15.2 15.6 18.7 201 204 A V - 0 0 49 -3,-0.4 2,-0.2 -4,-0.2 -38,-0.0 -0.346 46.4-116.0 -61.2 137.6 17.3 14.1 21.4 202 205 A P + 0 0 9 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.476 35.4 173.4 -75.9 148.7 15.3 13.1 24.5 203 206 A Y - 0 0 150 -194,-0.4 2,-0.3 -2,-0.2 -192,-0.1 -0.960 40.3 -91.5-141.2 157.6 15.7 14.6 28.0 204 207 A A - 0 0 62 -2,-0.3 2,-0.1 -195,-0.1 -195,-0.0 -0.548 38.9-150.6 -72.1 132.1 13.7 14.1 31.1 205 208 A Q - 0 0 32 -2,-0.3 2,-0.5 1,-0.0 -1,-0.0 -0.407 22.2-102.8 -89.0 170.3 10.8 16.5 31.7 206 209 A T - 0 0 108 -2,-0.1 2,-0.5 0, 0.0 -1,-0.0 -0.867 28.3-160.2 -95.5 127.0 9.4 17.7 35.0 207 210 A I + 0 0 38 -2,-0.5 4,-0.1 1,-0.2 -170,-0.0 -0.934 16.3 170.1-106.0 122.4 6.1 16.1 36.1 208 211 A T + 0 0 106 -2,-0.5 -1,-0.2 2,-0.1 -171,-0.1 0.856 51.8 72.2 -97.9 -48.1 4.3 18.1 38.7 209 212 A D S S- 0 0 62 1,-0.1 2,-0.3 2,-0.0 -173,-0.0 -0.364 90.3 -99.5 -73.2 152.6 0.9 16.5 39.0 210 213 A R + 0 0 213 1,-0.2 -1,-0.1 2,-0.1 -2,-0.1 -0.543 40.2 171.9 -66.3 129.9 0.2 13.2 40.7 211 214 A V 0 0 55 -2,-0.3 -1,-0.2 -100,-0.1 -100,-0.0 0.734 360.0 360.0-106.6 -42.9 -0.2 10.4 38.1 212 215 A V 0 0 56 -98,-0.1 -2,-0.1 -101,-0.1 -97,-0.1 0.588 360.0 360.0-117.5 360.0 -0.3 7.4 40.4