==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 04-SEP-13 4MK3 . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CUPRIAVIDUS METALLIDURANS; . AUTHOR R.TORO,R.BHOSLE,M.W.VETTING,N.F.AL OBAIDI,L.L.MORISCO,S.R.WA . 203 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10773.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 143 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 4.4 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 . 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 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 45.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 2 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 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 . 1 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 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 1 A M 0 0 35 0, 0.0 26,-2.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 146.3 -4.0 22.0 38.7 2 2 A K E -aB 27 53A 85 51,-2.7 51,-3.2 24,-0.2 2,-0.6 -0.958 360.0-156.0-119.6 132.4 -1.0 19.6 38.4 3 3 A L E -aB 28 52A 0 24,-3.2 26,-3.0 -2,-0.4 2,-0.6 -0.941 5.5-155.4-109.9 115.4 0.2 18.0 35.2 4 4 A Y E +aB 29 51A 23 47,-3.1 47,-1.9 -2,-0.6 2,-0.3 -0.795 46.4 118.7 -85.1 121.8 2.1 14.8 35.6 5 5 A A E -a 30 0A 0 24,-2.3 26,-2.4 -2,-0.6 2,-0.3 -0.872 55.2-114.7-163.7-177.2 4.2 14.6 32.5 6 6 A S - 0 0 25 -2,-0.3 6,-0.1 24,-0.2 26,-0.0 -0.940 26.5-119.5-136.8 163.4 7.8 14.5 31.2 7 7 A Q S S+ 0 0 63 -2,-0.3 23,-0.0 1,-0.2 -1,-0.0 0.607 113.8 43.7 -78.4 -11.6 9.6 16.9 29.0 8 8 A T S S+ 0 0 44 193,-0.2 -1,-0.2 161,-0.0 5,-0.1 0.724 81.8 110.6-101.8 -25.6 10.1 14.3 26.3 9 9 A S > - 0 0 14 1,-0.2 4,-2.1 2,-0.1 -3,-0.1 -0.275 52.7-158.9 -58.4 121.3 6.6 12.7 26.2 10 10 A P H > S+ 0 0 6 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.829 93.0 52.6 -74.8 -28.3 4.9 13.7 22.9 11 11 A Y H > S+ 0 0 39 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.889 111.8 46.1 -67.7 -41.3 1.4 13.1 24.3 12 12 A A H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.865 107.9 57.7 -68.3 -32.4 2.3 15.3 27.2 13 13 A R H X S+ 0 0 22 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.915 101.9 55.3 -64.8 -39.7 3.7 17.9 24.8 14 14 A K H X S+ 0 0 1 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.934 111.3 43.8 -54.3 -46.9 0.3 18.0 23.0 15 15 A V H X S+ 0 0 0 -4,-1.4 4,-2.9 2,-0.2 -2,-0.2 0.917 112.1 52.6 -65.1 -43.2 -1.3 18.8 26.3 16 16 A R H X S+ 0 0 18 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.873 109.5 49.6 -60.6 -39.0 1.4 21.3 27.3 17 17 A V H X S+ 0 0 0 -4,-2.7 4,-3.0 2,-0.2 5,-0.2 0.929 110.7 49.7 -65.9 -45.2 0.9 23.1 23.9 18 18 A V H X S+ 0 0 2 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.956 111.4 48.8 -58.5 -50.1 -2.9 23.2 24.4 19 19 A L H X>S+ 0 0 0 -4,-2.9 5,-2.3 1,-0.2 4,-0.6 0.906 113.4 47.2 -59.7 -38.3 -2.4 24.7 27.9 20 20 A A H ><5S+ 0 0 45 -4,-2.1 3,-0.9 2,-0.2 -1,-0.2 0.931 111.4 49.6 -67.1 -45.4 0.0 27.3 26.6 21 21 A E H 3<5S+ 0 0 24 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.881 114.9 45.4 -60.0 -36.9 -2.2 28.3 23.7 22 22 A K H 3<5S- 0 0 0 -4,-2.4 54,-0.3 -5,-0.2 -1,-0.2 0.516 107.9-126.9 -83.7 -9.1 -5.2 28.6 26.1 23 23 A K T <<5 + 0 0 158 -3,-0.9 2,-0.5 -4,-0.6 -3,-0.2 0.883 51.9 159.5 59.6 42.1 -3.1 30.6 28.7 24 24 A I < - 0 0 25 -5,-2.3 -1,-0.2 -6,-0.2 2,-0.2 -0.854 35.5-134.6 -97.1 125.3 -4.1 28.1 31.4 25 25 A D + 0 0 154 -2,-0.5 2,-0.3 -5,-0.0 -5,-0.0 -0.505 36.0 154.9 -81.1 143.1 -1.8 28.1 34.5 26 26 A Y - 0 0 60 -2,-0.2 2,-0.5 -23,-0.0 -24,-0.2 -0.975 44.0-106.8-160.8 157.1 -0.7 24.7 35.9 27 27 A E E -a 2 0A 103 -26,-2.9 -24,-3.2 -2,-0.3 2,-0.5 -0.849 31.3-142.2 -91.4 128.1 2.1 23.1 37.9 28 28 A M E -a 3 0A 41 -2,-0.5 2,-0.5 -26,-0.2 -24,-0.2 -0.805 17.5-173.5 -91.2 126.2 4.4 20.9 35.9 29 29 A I E -a 4 0A 34 -26,-3.0 -24,-2.3 -2,-0.5 2,-0.3 -0.948 16.6-143.5-124.1 109.6 5.5 17.7 37.7 30 30 A E E -a 5 0A 112 -2,-0.5 2,-0.4 -26,-0.2 -24,-0.2 -0.585 24.4-179.3 -73.2 131.1 8.1 15.6 35.9 31 31 A E - 0 0 29 -26,-2.4 2,-1.1 -2,-0.3 18,-0.1 -0.996 25.1-144.4-136.3 122.6 7.4 11.9 36.5 32 32 A N > - 0 0 101 -2,-0.4 3,-1.7 1,-0.1 5,-0.1 -0.769 15.6-173.8 -87.1 96.2 9.5 9.0 35.2 33 33 A V T 3 S+ 0 0 31 -2,-1.1 -1,-0.1 1,-0.3 5,-0.1 0.606 79.5 60.4 -68.6 -13.1 6.8 6.4 34.5 34 34 A W T 3 S+ 0 0 138 -3,-0.1 -1,-0.3 3,-0.1 -2,-0.0 0.502 82.4 99.5 -93.3 -6.0 9.4 3.7 33.7 35 35 A S S X S- 0 0 35 -3,-1.7 3,-1.7 1,-0.1 0, 0.0 -0.579 77.3-133.2 -75.0 140.7 11.1 3.9 37.1 36 36 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.695 108.2 59.8 -66.7 -12.0 10.0 1.2 39.5 37 37 A D T 3 S+ 0 0 139 -5,-0.1 -4,-0.1 2,-0.0 -3,-0.1 0.249 76.4 133.2 -95.1 10.8 9.6 4.1 42.0 38 38 A T < - 0 0 41 -3,-1.7 3,-0.2 1,-0.1 -5,-0.1 -0.331 40.6-165.6 -65.0 145.1 7.0 5.9 40.0 39 39 A T > + 0 0 67 1,-0.1 3,-1.9 2,-0.1 4,-0.3 0.155 57.0 112.8-112.0 15.6 3.9 7.1 41.9 40 40 A I G >> + 0 0 3 1,-0.3 4,-2.8 2,-0.2 3,-2.3 0.824 63.4 72.8 -59.8 -29.5 1.9 7.8 38.7 41 41 A G G 34 S+ 0 0 51 1,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.639 80.9 71.9 -63.1 -15.2 -0.5 5.0 39.7 42 42 A R G <4 S+ 0 0 185 -3,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.750 118.3 18.0 -61.5 -27.3 -1.9 7.1 42.5 43 43 A F T <4 S+ 0 0 27 -3,-2.3 -2,-0.2 1,-0.3 16,-0.1 0.741 132.3 35.4-118.7 -46.3 -3.6 9.1 39.8 44 44 A N >< - 0 0 3 -4,-2.8 3,-2.4 1,-0.1 -1,-0.3 -0.934 58.9-163.0-120.6 106.5 -3.6 7.1 36.5 45 45 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.723 90.5 66.7 -61.3 -18.6 -4.2 3.4 37.0 46 46 A L T 3 S- 0 0 111 2,-0.1 3,-0.1 -6,-0.1 -5,-0.1 0.551 106.9-128.5 -77.2 -10.3 -2.9 2.9 33.5 47 47 A G < + 0 0 28 -3,-2.4 2,-0.3 1,-0.2 -6,-0.1 0.767 63.3 125.5 74.4 27.0 0.5 4.1 34.7 48 48 A K - 0 0 129 -8,-0.2 -1,-0.2 2,-0.1 -2,-0.1 -0.840 51.0-102.5-123.4 152.0 0.9 6.7 31.9 49 49 A V S S+ 0 0 18 -2,-0.3 -37,-0.2 -3,-0.1 -44,-0.2 -0.886 82.9 60.7-107.6 152.7 1.6 10.3 31.5 50 50 A P + 0 0 5 0, 0.0 2,-0.3 0, 0.0 12,-0.3 0.423 63.4 158.0 -77.9 154.3 0.1 12.8 30.9 51 51 A C E -B 4 0A 0 -47,-1.9 -47,-3.1 -2,-0.1 2,-0.5 -0.967 27.1-151.4-142.2 125.2 -2.2 12.9 33.8 52 52 A L E -BC 3 60A 1 8,-2.5 8,-3.2 -2,-0.3 2,-0.6 -0.862 7.0-160.7 -98.8 127.1 -3.9 16.1 35.0 53 53 A V E -BC 2 59A 13 -51,-3.2 -51,-2.7 -2,-0.5 6,-0.2 -0.952 16.4-142.6-113.5 120.0 -4.8 16.2 38.7 54 54 A M > - 0 0 45 4,-3.4 3,-2.4 -2,-0.6 -51,-0.0 -0.203 27.1 -98.1 -85.3 168.7 -7.4 18.8 39.5 55 55 A E T 3 S+ 0 0 162 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.914 125.6 50.4 -50.2 -49.1 -7.8 21.1 42.5 56 56 A D T 3 S- 0 0 133 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.547 124.5-103.3 -67.9 -10.0 -10.3 18.7 44.1 57 57 A G S < S+ 0 0 45 -3,-2.4 2,-0.2 1,-0.3 -2,-0.1 0.349 72.4 147.3 101.6 -6.6 -7.9 15.8 43.5 58 58 A G - 0 0 23 -5,-0.1 -4,-3.4 1,-0.1 2,-0.4 -0.440 40.6-139.0 -63.4 135.4 -9.8 14.4 40.5 59 59 A A E -C 53 0A 40 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.2 -0.839 15.0-163.4-104.9 135.5 -7.5 12.8 38.0 60 60 A V E -C 52 0A 18 -8,-3.2 -8,-2.5 -2,-0.4 2,-0.3 -0.959 16.1-161.4-121.2 132.5 -7.9 13.2 34.2 61 61 A F + 0 0 68 -2,-0.4 2,-0.1 -10,-0.2 -10,-0.1 -0.943 39.1 36.1-158.8 163.1 -6.4 11.1 31.5 62 62 A D S > S- 0 0 76 -12,-0.3 4,-2.5 -2,-0.3 3,-0.3 0.592 72.1-106.1 -90.2-158.3 -5.5 10.4 28.7 63 63 A S H > S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.831 118.9 52.1 -57.8 -35.1 -4.0 13.2 26.6 64 64 A R H > S+ 0 0 88 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.898 110.9 46.8 -68.7 -38.7 -7.1 13.4 24.4 65 65 A V H > S+ 0 0 62 -3,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.898 114.0 48.1 -69.3 -40.2 -9.4 13.8 27.4 66 66 A I H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.930 111.8 49.8 -65.4 -44.1 -7.1 16.4 28.9 67 67 A A H X S+ 0 0 1 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.929 111.4 48.5 -60.7 -46.7 -6.8 18.3 25.7 68 68 A E H X S+ 0 0 76 -4,-2.3 4,-0.6 1,-0.2 -1,-0.2 0.901 114.7 45.3 -60.0 -43.6 -10.6 18.4 25.2 69 69 A Y H >X S+ 0 0 95 -4,-2.1 3,-1.3 1,-0.2 4,-0.5 0.934 109.8 53.9 -68.1 -44.7 -11.2 19.5 28.7 70 70 A A H >< S+ 0 0 1 -4,-3.0 3,-1.5 1,-0.3 4,-0.4 0.871 100.1 62.4 -58.3 -37.9 -8.5 22.2 28.7 71 71 A D H 3< S+ 0 0 5 -4,-2.0 3,-0.4 1,-0.3 -1,-0.3 0.788 102.9 50.6 -58.8 -26.0 -10.1 23.7 25.6 72 72 A T H << S+ 0 0 90 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.584 92.8 76.9 -85.6 -9.8 -13.2 24.4 27.6 73 73 A L S << S+ 0 0 69 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.654 103.4 20.8 -82.3 -14.0 -11.4 26.1 30.4 74 74 A S - 0 0 28 -4,-0.4 -1,-0.1 -3,-0.4 -50,-0.1 -0.992 62.8-135.2-148.2 150.3 -10.8 29.5 28.7 75 75 A P S S+ 0 0 123 0, 0.0 3,-0.5 0, 0.0 2,-0.2 0.553 76.4 110.4 -79.7 -5.7 -12.3 31.3 25.7 76 76 A V S S- 0 0 53 -54,-0.3 -2,-0.2 1,-0.2 -3,-0.1 -0.505 88.5 -10.0 -73.0 131.0 -8.7 32.1 24.6 77 77 A S S S- 0 0 42 -2,-0.2 2,-0.2 1,-0.2 -1,-0.2 0.918 76.6-143.8 50.6 65.1 -7.6 30.3 21.4 78 78 A R + 0 0 104 -3,-0.5 -1,-0.2 1,-0.1 -6,-0.1 -0.462 22.5 179.0 -57.7 123.9 -10.4 27.8 20.8 79 79 A L + 0 0 2 -2,-0.2 76,-2.9 1,-0.2 77,-0.3 0.542 62.3 57.0-110.6 -13.6 -8.7 24.6 19.4 80 80 A I S S- 0 0 2 74,-0.2 -1,-0.2 75,-0.1 7,-0.1 -0.981 86.6-125.3-121.7 119.7 -11.6 22.3 18.9 81 81 A P - 0 0 32 0, 0.0 -2,-0.1 0, 0.0 6,-0.0 -0.172 7.8-129.3 -62.8 157.8 -14.4 23.5 16.7 82 82 A Q S S+ 0 0 144 4,-0.1 2,-0.0 5,-0.0 5,-0.0 0.837 80.0 90.3 -70.2 -42.5 -18.1 23.7 17.7 83 83 A G S > S- 0 0 27 1,-0.1 4,-3.1 4,-0.0 5,-0.2 -0.362 75.3-134.3 -67.1 141.1 -19.6 21.9 14.7 84 84 A S H > S+ 0 0 106 1,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.880 107.8 44.1 -59.4 -42.2 -20.0 18.1 14.9 85 85 A R H > S+ 0 0 169 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.903 115.8 46.8 -69.5 -39.6 -18.6 17.6 11.5 86 86 A E H > S+ 0 0 70 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.891 112.7 50.1 -70.6 -38.8 -15.8 20.0 12.1 87 87 A R H X S+ 0 0 65 -4,-3.1 4,-2.9 2,-0.2 5,-0.3 0.910 107.0 55.7 -62.9 -44.8 -15.1 18.4 15.4 88 88 A L H X S+ 0 0 119 -4,-2.3 4,-2.4 -5,-0.2 5,-0.2 0.928 107.2 49.5 -52.6 -49.7 -15.0 15.0 13.8 89 89 A E H X S+ 0 0 86 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.953 113.3 45.4 -57.3 -50.4 -12.3 16.1 11.4 90 90 A V H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.905 113.7 48.6 -62.2 -42.3 -10.1 17.6 14.1 91 91 A R H X S+ 0 0 48 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.847 109.7 52.1 -71.4 -30.2 -10.5 14.6 16.4 92 92 A C H X S+ 0 0 81 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.923 108.3 51.6 -70.1 -40.1 -9.7 12.2 13.5 93 93 A W H X S+ 0 0 25 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.916 109.8 50.3 -55.8 -44.8 -6.5 14.2 12.8 94 94 A E H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 5,-0.2 0.921 109.6 50.3 -62.3 -41.8 -5.7 13.8 16.5 95 95 A A H X S+ 0 0 34 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.868 109.6 51.6 -63.4 -37.7 -6.2 10.1 16.4 96 96 A L H X S+ 0 0 51 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.939 113.8 43.1 -63.4 -48.1 -4.0 9.8 13.3 97 97 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.931 115.1 48.5 -63.8 -45.5 -1.2 11.7 15.0 98 98 A D H X S+ 0 0 5 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.861 110.1 53.7 -63.9 -36.8 -1.6 9.8 18.3 99 99 A G H X S+ 0 0 30 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.867 105.6 51.7 -66.3 -38.0 -1.6 6.6 16.4 100 100 A L H X S+ 0 0 1 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.949 111.9 48.4 -59.4 -48.1 1.7 7.4 14.7 101 101 A L H X S+ 0 0 3 -4,-2.3 4,-3.2 1,-0.2 5,-0.3 0.895 106.5 55.9 -58.8 -41.1 3.0 8.1 18.2 102 102 A D H X S+ 0 0 79 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.917 111.5 44.0 -58.5 -43.3 1.6 4.8 19.5 103 103 A A H X S+ 0 0 1 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.896 113.4 50.5 -68.5 -42.0 3.6 3.0 16.8 104 104 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.918 110.0 50.2 -63.8 -44.5 6.7 5.0 17.3 105 105 A L H X S+ 0 0 32 -4,-3.2 4,-3.2 1,-0.2 5,-0.2 0.924 109.9 50.6 -59.0 -45.4 6.6 4.4 21.1 106 106 A L H X S+ 0 0 66 -4,-2.0 4,-1.5 -5,-0.3 -1,-0.2 0.895 109.9 50.3 -60.1 -39.2 6.2 0.6 20.5 107 107 A A H X S+ 0 0 6 -4,-2.2 4,-0.5 2,-0.2 -1,-0.2 0.903 114.9 43.8 -66.5 -38.6 9.2 0.7 18.1 108 108 A R H >X S+ 0 0 85 -4,-2.4 4,-2.2 1,-0.2 3,-1.2 0.913 111.2 53.2 -70.1 -43.6 11.3 2.5 20.7 109 109 A L H 3X S+ 0 0 35 -4,-3.2 4,-2.4 1,-0.3 5,-0.2 0.775 94.2 70.8 -65.7 -24.5 10.1 0.4 23.6 110 110 A E H 3< S+ 0 0 7 -4,-1.5 -1,-0.3 -5,-0.2 4,-0.2 0.860 111.3 32.7 -58.7 -32.2 11.1 -2.8 21.7 111 111 A V H << S+ 0 0 85 -3,-1.2 3,-0.4 -4,-0.5 -2,-0.2 0.889 122.4 43.9 -87.9 -48.0 14.7 -1.7 22.3 112 112 A T H < S+ 0 0 62 -4,-2.2 -3,-0.2 1,-0.2 -2,-0.2 0.777 121.8 35.7 -75.9 -24.6 14.5 0.1 25.7 113 113 A Q S < S+ 0 0 93 -4,-2.4 2,-0.4 -5,-0.2 -1,-0.2 0.350 111.6 60.5-112.4 5.6 12.3 -2.5 27.5 114 114 A R S S- 0 0 115 -3,-0.4 2,-0.1 -5,-0.2 5,-0.1 -0.994 74.3-123.7-136.4 141.2 13.6 -5.8 26.1 115 115 A K > - 0 0 151 -2,-0.4 3,-2.8 1,-0.1 4,-0.1 -0.433 43.9-103.6 -66.5 154.7 16.8 -7.6 25.9 116 116 A E G > S+ 0 0 158 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.851 123.8 60.4 -50.7 -36.5 17.9 -8.4 22.3 117 117 A S G 3 S+ 0 0 116 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.478 102.1 53.4 -73.1 -1.7 16.8 -12.0 22.9 118 118 A E G < S+ 0 0 110 -3,-2.8 -1,-0.3 -8,-0.1 2,-0.2 0.198 90.1 107.7-113.6 13.6 13.2 -10.7 23.6 119 119 A R < - 0 0 96 -3,-1.6 2,-0.5 -4,-0.1 -8,-0.0 -0.650 53.5-149.2-103.6 152.9 12.8 -8.7 20.4 120 120 A S > - 0 0 41 -2,-0.2 4,-1.7 1,-0.1 5,-0.1 -0.970 6.3-165.6-120.7 121.4 10.7 -9.2 17.2 121 121 A E H > S+ 0 0 183 -2,-0.5 4,-2.3 1,-0.2 5,-0.2 0.908 93.9 52.3 -67.3 -42.4 11.8 -8.0 13.8 122 122 A S H > S+ 0 0 93 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.865 107.7 51.3 -65.0 -36.8 8.4 -8.5 12.4 123 123 A W H > S+ 0 0 104 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.937 111.4 46.7 -66.1 -44.8 6.7 -6.5 15.1 124 124 A V H X S+ 0 0 30 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.902 111.2 52.0 -66.1 -37.5 9.0 -3.5 14.7 125 125 A Q H X S+ 0 0 123 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.909 108.3 52.1 -64.7 -39.2 8.5 -3.6 10.9 126 126 A R H X S+ 0 0 151 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.943 112.0 45.4 -58.8 -49.2 4.8 -3.6 11.4 127 127 A Q H X S+ 0 0 8 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.923 112.0 50.8 -64.0 -41.3 5.0 -0.6 13.6 128 128 A R H X S+ 0 0 69 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.871 107.2 55.1 -65.3 -32.9 7.4 1.2 11.3 129 129 A S H X S+ 0 0 65 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.868 105.2 52.6 -66.3 -34.1 5.0 0.5 8.4 130 130 A K H X S+ 0 0 93 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.883 107.9 51.9 -66.6 -39.4 2.2 2.2 10.3 131 131 A I H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.954 110.6 47.2 -61.8 -47.2 4.4 5.3 10.8 132 132 A D H X S+ 0 0 58 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.905 114.7 46.8 -59.2 -45.4 5.1 5.5 7.1 133 133 A A H X S+ 0 0 62 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.894 111.2 50.9 -65.7 -40.1 1.4 5.0 6.2 134 134 A A H X S+ 0 0 10 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.897 109.2 51.6 -65.4 -41.0 0.4 7.6 8.8 135 135 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.918 109.6 49.2 -59.7 -45.9 2.9 10.1 7.4 136 136 A T H X S+ 0 0 71 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.913 112.0 49.2 -61.1 -42.4 1.6 9.6 3.9 137 137 A A H X S+ 0 0 43 -4,-2.4 4,-2.9 2,-0.2 -1,-0.2 0.886 109.4 51.7 -64.8 -38.8 -2.0 10.1 5.1 138 138 A M H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.924 112.6 45.7 -63.1 -43.6 -1.0 13.3 7.0 139 139 A S H X S+ 0 0 21 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.928 114.9 47.2 -66.2 -42.6 0.6 14.6 3.8 140 140 A T H < S+ 0 0 106 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.923 115.1 47.2 -62.6 -41.9 -2.5 13.6 1.7 141 141 A G H < S+ 0 0 27 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.868 113.4 45.3 -69.8 -41.4 -4.9 15.1 4.2 142 142 A L H >< S+ 0 0 6 -4,-2.4 3,-2.3 -5,-0.2 -1,-0.2 0.878 82.5 157.3 -68.2 -40.8 -3.0 18.4 4.6 143 143 A A T 3< S- 0 0 43 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.1 -0.212 73.6 -27.1 50.6-129.8 -2.7 18.7 0.9 144 144 A D T 3 S+ 0 0 157 -4,-0.1 -1,-0.3 -3,-0.1 2,-0.1 0.039 104.8 123.7-105.6 24.9 -2.2 22.4 -0.1 145 145 A K < - 0 0 80 -3,-2.3 6,-0.1 1,-0.1 3,-0.1 -0.452 66.9-127.4 -80.9 157.1 -4.0 23.8 2.9 146 146 A T S S+ 0 0 85 4,-0.1 2,-0.3 -2,-0.1 5,-0.2 0.932 94.1 9.3 -65.9 -49.2 -2.6 26.3 5.4 147 147 A W B > S-D 150 0B 24 3,-1.8 3,-1.7 -5,-0.1 -1,-0.1 -0.799 95.6 -89.1-127.4 170.6 -3.5 24.2 8.4 148 148 A C T 3 S+ 0 0 1 1,-0.3 -3,-0.1 -2,-0.3 5,-0.1 0.834 127.7 30.3 -51.9 -40.7 -4.9 20.6 8.7 149 149 A T T 3 S- 0 0 42 3,-0.5 2,-0.6 1,-0.1 -1,-0.3 0.250 121.2-100.8-104.8 11.8 -8.5 21.7 8.4 150 150 A G B < S+D 147 0B 19 -3,-1.7 -3,-1.8 1,-0.1 -4,-0.1 -0.924 91.5 14.9 118.9-112.8 -8.0 24.8 6.2 151 151 A T S S+ 0 0 115 -2,-0.6 2,-0.4 -5,-0.2 -1,-0.1 0.740 111.7 60.9 -77.0 -28.6 -7.9 28.4 7.5 152 152 A H S S- 0 0 131 -5,-0.1 -3,-0.5 -3,-0.1 2,-0.3 -0.861 74.8-120.4-119.0 144.4 -7.5 27.9 11.3 153 153 A Y + 0 0 24 -2,-0.4 2,-0.2 -6,-0.1 -2,-0.0 -0.559 45.5 162.8 -69.4 130.1 -5.1 26.3 13.7 154 154 A T >> - 0 0 7 -2,-0.3 4,-1.8 -64,-0.0 3,-0.8 -0.801 57.8 -79.7-138.5 179.3 -6.7 23.6 15.7 155 155 A L H 3> S+ 0 0 1 -76,-2.9 4,-2.6 1,-0.2 5,-0.2 0.781 123.1 68.4 -55.9 -27.2 -5.9 20.7 17.9 156 156 A A H 3> S+ 0 0 0 -77,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.943 102.3 43.9 -56.3 -47.7 -5.3 18.7 14.7 157 157 A D H <> S+ 0 0 0 -3,-0.8 4,-2.9 2,-0.2 5,-0.2 0.900 111.9 52.8 -65.0 -43.4 -2.2 20.9 14.0 158 158 A V H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.948 112.1 45.7 -54.0 -49.8 -1.0 20.6 17.6 159 159 A A H X S+ 0 0 1 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.923 114.8 46.0 -64.6 -46.7 -1.2 16.9 17.5 160 160 A V H X S+ 0 0 1 -4,-2.5 4,-2.8 -5,-0.2 5,-0.3 0.940 111.8 52.3 -62.8 -43.3 0.5 16.5 14.1 161 161 A G H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.879 109.4 49.2 -60.1 -41.3 3.2 19.0 15.1 162 162 A C H X S+ 0 0 2 -4,-2.2 4,-1.7 -5,-0.2 -1,-0.2 0.891 112.1 49.1 -64.8 -37.7 4.0 17.0 18.2 163 163 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.929 112.7 45.5 -67.9 -48.6 4.1 13.8 16.2 164 164 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.924 113.2 50.1 -65.5 -40.5 6.5 15.1 13.5 165 165 A A H X S+ 0 0 12 -4,-2.2 4,-1.9 -5,-0.3 -1,-0.2 0.844 107.3 55.8 -64.5 -33.9 8.7 16.7 16.1 166 166 A Y H X>S+ 0 0 13 -4,-1.7 4,-3.3 2,-0.2 5,-0.5 0.915 106.3 49.9 -64.6 -41.9 8.8 13.5 18.0 167 167 A L H X5S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 7,-0.3 0.924 109.7 51.5 -61.7 -43.4 10.1 11.7 14.9 168 168 A D H <5S+ 0 0 54 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.891 116.9 41.5 -54.3 -40.3 12.8 14.4 14.5 169 169 A F H <5S+ 0 0 38 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.935 132.4 16.3 -75.8 -51.2 13.8 13.8 18.1 170 170 A R H <5S+ 0 0 73 -4,-3.3 -3,-0.2 1,-0.2 -2,-0.2 0.671 131.3 37.1-103.1 -21.2 13.7 10.0 18.5 171 171 A F ><< + 0 0 11 -4,-2.1 3,-2.3 -5,-0.5 -1,-0.2 -0.440 55.4 154.9-131.7 58.1 13.6 8.6 14.9 172 172 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.714 72.7 69.1 -61.8 -15.6 15.9 10.9 12.8 173 173 A D T 3 S+ 0 0 100 -3,-0.1 2,-1.1 -6,-0.1 -5,-0.1 0.615 77.1 85.3 -73.4 -17.7 16.3 7.8 10.5 174 174 A I S < S- 0 0 10 -3,-2.3 2,-2.1 -7,-0.3 3,-0.3 -0.772 75.1-155.5 -87.5 101.6 12.7 8.1 9.4 175 175 A A >> + 0 0 39 -2,-1.1 4,-1.3 1,-0.2 3,-1.1 -0.246 39.3 145.5 -85.1 55.9 13.2 10.6 6.6 176 176 A W H 3> + 0 0 3 -2,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.792 66.3 64.5 -61.2 -28.9 9.8 12.1 6.4 177 177 A R H 34 S+ 0 0 81 -3,-0.3 -1,-0.2 1,-0.2 7,-0.2 0.800 103.1 46.7 -68.3 -30.6 11.2 15.6 5.6 178 178 A D H <4 S+ 0 0 140 -3,-1.1 -1,-0.2 1,-0.1 -2,-0.2 0.911 116.6 45.5 -71.7 -39.6 12.6 14.3 2.3 179 179 A R H < S+ 0 0 108 -4,-1.3 -2,-0.2 1,-0.2 -3,-0.1 0.736 115.2 39.2 -75.9 -33.9 9.3 12.5 1.4 180 180 A H >X + 0 0 18 -4,-2.0 4,-1.7 1,-0.1 3,-0.8 -0.739 53.3 177.8-133.1 83.8 6.7 15.2 2.2 181 181 A P H 3> S+ 0 0 96 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.833 84.3 58.5 -57.0 -34.3 7.4 18.8 1.4 182 182 A N H 3> S+ 0 0 41 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.877 105.7 48.9 -67.5 -33.3 4.0 20.0 2.6 183 183 A L H <> S+ 0 0 1 -3,-0.8 4,-2.8 2,-0.2 -1,-0.2 0.850 108.4 55.0 -69.1 -35.6 4.7 18.6 6.1 184 184 A V H X S+ 0 0 26 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.937 109.5 46.0 -60.3 -45.9 8.1 20.3 6.1 185 185 A A H X S+ 0 0 60 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.914 113.5 50.4 -64.7 -41.7 6.4 23.6 5.4 186 186 A F H X S+ 0 0 5 -4,-2.0 4,-2.6 -5,-0.2 -1,-0.2 0.936 112.0 46.4 -57.3 -48.6 3.8 22.9 8.1 187 187 A Q H X S+ 0 0 2 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.877 106.9 57.0 -69.8 -35.9 6.4 22.0 10.7 188 188 A E H < S+ 0 0 103 -4,-2.4 -1,-0.2 1,-0.2 4,-0.2 0.879 113.7 42.0 -60.6 -36.1 8.6 25.0 9.9 189 189 A K H >< S+ 0 0 75 -4,-1.6 3,-1.5 -5,-0.2 4,-0.3 0.933 113.4 48.9 -75.0 -49.2 5.6 27.2 10.7 190 190 A I H >< S+ 0 0 0 -4,-2.6 3,-1.9 1,-0.3 6,-0.3 0.865 103.0 61.7 -66.3 -31.1 4.3 25.5 13.7 191 191 A E T 3< S+ 0 0 82 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.613 94.8 64.2 -74.7 -8.4 7.6 25.3 15.4 192 192 A K T < S+ 0 0 165 -3,-1.5 -1,-0.3 -4,-0.2 -2,-0.2 0.534 79.1 106.0 -85.2 -8.7 7.7 29.1 15.4 193 193 A R S X> S- 0 0 75 -3,-1.9 4,-2.5 -4,-0.3 3,-0.8 -0.505 79.9-125.3 -71.9 142.2 4.7 29.3 17.7 194 194 A Q H 3> S+ 0 0 119 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.858 109.1 59.1 -54.6 -41.0 5.5 30.2 21.3 195 195 A S H 34 S+ 0 0 5 1,-0.2 4,-0.3 2,-0.2 -1,-0.3 0.846 110.7 41.3 -60.7 -37.1 3.8 27.1 22.6 196 196 A F H X4 S+ 0 0 1 -3,-0.8 3,-1.4 -6,-0.3 4,-0.3 0.910 111.7 55.1 -74.0 -45.6 6.2 24.9 20.6 197 197 A I H >< S+ 0 0 72 -4,-2.5 3,-0.7 1,-0.3 -2,-0.2 0.880 110.3 47.2 -52.4 -41.5 9.3 27.0 21.3 198 198 A D T 3< S+ 0 0 103 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.556 114.1 46.8 -80.8 -9.4 8.7 26.6 25.1 199 199 A T T < S+ 0 0 7 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.090 71.2 143.3-121.9 20.1 8.1 22.8 25.0 200 200 A E < - 0 0 115 -3,-0.7 -3,-0.0 -4,-0.3 -4,-0.0 -0.361 57.4-107.7 -62.8 141.5 10.9 21.4 22.9 201 201 A P - 0 0 32 0, 0.0 2,-0.2 0, 0.0 -193,-0.2 -0.508 35.5-112.7 -72.7 139.6 12.2 18.0 24.1 202 202 A P 0 0 61 0, 0.0 -195,-0.0 0, 0.0 -3,-0.0 -0.504 360.0 360.0 -74.9 141.7 15.6 18.2 25.8 203 203 A R 0 0 262 -2,-0.2 0, 0.0 0, 0.0 0, 0.0 0.321 360.0 360.0 75.2 360.0 18.5 16.4 24.0