==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 02-DEC-05 2F8F . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE 28 KDA; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA HAEMATOBIUM; . AUTHOR L.J.GOURLAY,P.BAIOCCO,F.ANGELUCCI,A.E.MIELE,A.BELLELLI,M.BRU . 406 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20768.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 293 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 5.9 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 14 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 188 46.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.5 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 1 1 3 2 1 2 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 4 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 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 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 D 0 0 149 0, 0.0 2,-0.6 0, 0.0 56,-0.3 0.000 360.0 360.0 360.0 118.6 0.6 12.2 9.7 2 5 A H E -A 56 0A 87 54,-4.5 54,-2.7 2,-0.0 2,-0.6 -0.916 360.0-158.1 -99.2 118.7 3.5 13.7 11.7 3 6 A I E -A 55 0A 24 -2,-0.6 26,-2.9 24,-0.3 2,-0.5 -0.845 10.1-175.6 -97.9 116.4 6.2 11.1 12.4 4 7 A K E -Ab 54 29A 33 50,-2.4 50,-2.4 -2,-0.6 2,-0.6 -0.954 12.5-155.5-114.3 129.5 8.5 11.8 15.4 5 8 A V E -Ab 53 30A 0 24,-3.0 26,-2.6 -2,-0.5 2,-0.5 -0.895 13.0-164.4-104.6 114.3 11.5 9.6 16.2 6 9 A I E +Ab 52 31A 3 46,-3.3 46,-2.3 -2,-0.6 2,-0.3 -0.869 25.0 136.7-107.7 126.7 12.4 9.9 19.9 7 10 A F E - b 0 32A 13 24,-2.0 26,-3.1 -2,-0.5 3,-0.1 -0.946 48.7-135.3-159.0 173.5 15.8 8.6 21.1 8 11 A F S S+ 0 0 64 -2,-0.3 2,-0.3 24,-0.2 -1,-0.1 0.828 82.1 54.0-101.3 -55.8 18.9 9.1 23.2 9 12 A N > - 0 0 78 1,-0.1 3,-0.8 23,-0.0 5,-0.3 -0.726 69.3-135.7-102.1 144.2 21.9 8.2 21.1 10 13 A G T 3 S+ 0 0 33 1,-0.3 2,-0.2 -2,-0.3 -1,-0.1 0.769 104.9 20.9 -70.3 -33.9 22.9 9.5 17.6 11 14 A R T 3 S+ 0 0 121 3,-0.0 -1,-0.3 154,-0.0 2,-0.1 -0.672 104.0 107.6-132.0 74.0 23.8 6.2 16.1 12 15 A G S X S- 0 0 18 -3,-0.8 3,-1.6 -2,-0.2 4,-0.3 -0.223 90.8 -41.9-121.3-148.1 21.9 3.8 18.3 13 16 A R T 3 S+ 0 0 113 1,-0.2 3,-0.5 2,-0.1 4,-0.4 0.699 127.9 66.7 -57.7 -25.0 18.8 1.6 18.0 14 17 A A T 3> S+ 0 0 2 -5,-0.3 4,-2.5 1,-0.2 3,-0.4 0.668 78.1 84.2 -71.4 -18.4 17.0 4.4 16.2 15 18 A E H <> S+ 0 0 12 -3,-1.6 4,-3.4 1,-0.3 5,-0.2 0.853 86.7 51.8 -55.0 -45.9 19.3 4.2 13.1 16 19 A S H > S+ 0 0 10 -3,-0.5 4,-1.8 -4,-0.3 -1,-0.3 0.852 111.4 48.3 -58.3 -40.3 17.4 1.4 11.4 17 20 A I H > S+ 0 0 0 -4,-0.4 4,-2.5 -3,-0.4 -2,-0.2 0.965 115.7 43.5 -64.1 -53.0 14.1 3.4 11.8 18 21 A R H X S+ 0 0 3 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.928 115.2 48.0 -59.0 -51.0 15.7 6.6 10.4 19 22 A M H X S+ 0 0 2 -4,-3.4 4,-2.2 2,-0.2 -1,-0.2 0.844 111.1 52.1 -55.7 -38.3 17.5 4.8 7.6 20 23 A T H X S+ 0 0 0 -4,-1.8 4,-1.4 -5,-0.2 -2,-0.2 0.951 112.7 44.2 -66.0 -48.6 14.3 3.0 6.7 21 24 A L H X>S+ 0 0 2 -4,-2.5 5,-2.9 1,-0.2 4,-0.5 0.918 113.6 51.6 -58.4 -44.6 12.4 6.3 6.5 22 25 A V H ><5S+ 0 0 20 -4,-2.9 3,-0.8 1,-0.2 -2,-0.2 0.891 109.3 48.3 -62.1 -42.5 15.2 8.0 4.5 23 26 A A H 3<5S+ 0 0 13 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.784 112.6 49.3 -70.7 -28.6 15.5 5.2 1.9 24 27 A A H 3<5S- 0 0 22 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.489 114.1-119.3 -83.8 -8.5 11.7 5.3 1.4 25 28 A G T <<5 + 0 0 45 -3,-0.8 2,-0.5 -4,-0.5 -3,-0.2 0.854 61.0 152.2 68.1 38.1 11.8 9.1 1.1 26 29 A V < - 0 0 32 -5,-2.9 -1,-0.2 -6,-0.1 2,-0.2 -0.877 40.6-130.5-107.0 131.4 9.5 9.6 4.2 27 30 A N + 0 0 151 -2,-0.5 -24,-0.3 -5,-0.0 2,-0.3 -0.495 33.9 162.4 -82.2 146.0 9.8 12.8 6.2 28 31 A Y - 0 0 56 -2,-0.2 2,-0.5 -26,-0.1 -24,-0.2 -0.975 34.4-117.0-155.6 164.0 10.2 12.7 10.0 29 32 A E E -b 4 0A 81 -26,-2.9 -24,-3.0 -2,-0.3 2,-0.4 -0.931 22.1-141.0-110.6 128.6 11.2 14.8 13.0 30 33 A D E -b 5 0A 77 -2,-0.5 2,-0.4 -26,-0.2 -24,-0.2 -0.739 18.0-176.4 -82.3 131.6 14.2 13.8 15.2 31 34 A E E -b 6 0A 69 -26,-2.6 -24,-2.0 -2,-0.4 2,-0.5 -0.957 7.9-162.4-129.0 112.4 13.7 14.4 18.9 32 35 A R E -b 7 0A 158 -2,-0.4 2,-0.5 -26,-0.2 -24,-0.2 -0.845 9.0-144.4-101.1 126.8 16.8 13.6 21.1 33 36 A I - 0 0 10 -26,-3.1 2,-0.1 -2,-0.5 5,-0.0 -0.802 15.0-134.6 -93.9 124.7 16.3 13.1 24.8 34 37 A S > - 0 0 34 -2,-0.5 4,-1.1 1,-0.1 3,-0.3 -0.372 19.8-117.9 -72.9 154.2 19.0 14.4 27.1 35 38 A F T 4 S+ 0 0 185 1,-0.2 3,-0.1 2,-0.2 -1,-0.1 0.815 118.5 52.3 -56.7 -32.9 20.3 12.3 30.0 36 39 A Q T 4 S+ 0 0 148 1,-0.2 4,-0.2 2,-0.1 -1,-0.2 0.769 110.6 44.7 -75.7 -31.7 19.1 15.2 32.2 37 40 A D T > S+ 0 0 87 -3,-0.3 4,-1.8 1,-0.1 3,-0.5 0.579 90.2 87.3 -89.2 -12.1 15.5 15.2 30.8 38 41 A W H X S+ 0 0 46 -4,-1.1 4,-3.4 1,-0.2 -1,-0.1 0.908 79.3 59.1 -61.5 -49.4 15.0 11.4 30.8 39 42 A P H 4 S+ 0 0 93 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.871 114.1 40.7 -43.0 -43.5 13.6 11.0 34.4 40 43 A K H 4 S+ 0 0 174 -3,-0.5 4,-0.2 -4,-0.2 -2,-0.2 0.828 119.7 42.4 -74.8 -39.0 10.8 13.4 33.4 41 44 A I H >X S+ 0 0 39 -4,-1.8 3,-1.9 1,-0.2 4,-0.7 0.831 95.2 78.8 -81.7 -33.4 10.1 12.0 29.9 42 45 A K G >< S+ 0 0 93 -4,-3.4 3,-1.6 1,-0.3 6,-0.3 0.855 91.3 51.6 -40.5 -54.5 10.3 8.3 30.8 43 46 A P G 34 S+ 0 0 107 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.710 105.8 57.4 -64.4 -17.8 6.8 8.1 32.3 44 47 A T G <4 S+ 0 0 86 -3,-1.9 -2,-0.2 -4,-0.2 -3,-0.1 0.622 90.8 83.0 -83.3 -14.7 5.4 9.7 29.2 45 48 A I S X< S- 0 0 8 -3,-1.6 3,-2.5 -4,-0.7 2,-0.2 -0.814 88.4-119.4 -95.1 121.0 6.8 7.0 26.9 46 49 A P T 3 S+ 0 0 57 0, 0.0 3,-0.4 0, 0.0 -2,-0.1 -0.430 102.9 15.0 -60.4 120.5 4.6 3.8 26.6 47 50 A G T 3 S- 0 0 43 -2,-0.2 293,-0.1 1,-0.2 3,-0.1 0.250 108.4-107.6 96.3 -13.9 6.8 1.0 27.9 48 51 A G S < S+ 0 0 13 -3,-2.5 2,-0.3 -6,-0.3 -1,-0.2 0.658 84.9 101.4 68.6 21.5 9.4 3.4 29.5 49 52 A R - 0 0 68 -3,-0.4 -1,-0.2 2,-0.1 18,-0.1 -0.985 61.7 -94.6-140.6 148.2 12.1 2.7 26.9 50 53 A L S S+ 0 0 29 -2,-0.3 -43,-0.1 16,-0.1 2,-0.1 -0.763 82.0 53.2-109.1 157.5 13.6 4.3 23.8 51 54 A P + 0 0 10 0, 0.0 16,-0.6 0, 0.0 2,-0.3 0.485 69.6 163.6 -79.1 160.5 13.6 4.5 20.8 52 55 A A E -AC 6 66A 0 -46,-2.3 -46,-3.3 14,-0.2 2,-0.5 -0.974 30.0-139.7-141.8 153.3 10.0 5.3 20.3 53 56 A V E -AC 5 65A 0 12,-3.4 12,-3.0 -2,-0.3 2,-0.6 -0.976 10.7-162.8-121.4 121.0 7.9 6.7 17.5 54 57 A K E -AC 4 64A 59 -50,-2.4 -50,-2.4 -2,-0.5 2,-0.6 -0.912 6.8-166.5-104.3 114.6 5.1 9.1 18.1 55 58 A I E -AC 3 63A 23 8,-3.3 8,-2.9 -2,-0.6 2,-0.5 -0.913 4.7-174.9-107.2 121.1 2.7 9.5 15.1 56 59 A T E -AC 2 62A 34 -54,-2.7 -54,-4.5 -2,-0.6 6,-0.2 -0.956 11.8-153.4-113.5 123.5 0.3 12.4 15.2 57 60 A D > - 0 0 52 4,-2.2 3,-1.0 -2,-0.5 -1,-0.0 -0.031 38.2 -80.1 -82.7-170.1 -2.3 12.7 12.5 58 61 A N T 3 S+ 0 0 149 1,-0.2 -1,-0.0 2,-0.1 -2,-0.0 0.833 130.0 47.2 -55.9 -39.9 -4.2 15.6 10.9 59 62 A H T 3 S- 0 0 144 2,-0.1 -1,-0.2 1,-0.0 -3,-0.0 0.387 120.9-104.9 -89.6 1.4 -6.7 15.8 13.8 60 63 A G < + 0 0 44 -3,-1.0 2,-0.2 1,-0.3 -2,-0.1 0.596 68.7 149.3 87.2 12.1 -4.0 15.6 16.5 61 64 A H - 0 0 117 1,-0.0 -4,-2.2 2,-0.0 2,-0.5 -0.587 37.5-137.6 -80.9 144.4 -4.6 12.0 17.5 62 65 A V E -C 56 0A 67 -2,-0.2 2,-0.4 -6,-0.2 -6,-0.2 -0.880 19.6-175.9-111.5 126.7 -1.5 10.1 18.7 63 66 A K E -C 55 0A 159 -8,-2.9 -8,-3.3 -2,-0.5 2,-0.4 -0.983 18.1-149.3-110.8 134.4 -0.4 6.6 17.9 64 67 A W E -C 54 0A 79 -2,-0.4 2,-0.4 -10,-0.2 -10,-0.2 -0.841 10.6-169.3-101.4 139.6 2.7 5.3 19.7 65 68 A M E +C 53 0A 13 -12,-3.0 -12,-3.4 -2,-0.4 2,-0.2 -0.996 10.5 174.8-124.1 137.7 5.2 2.7 18.3 66 69 A V E +C 52 0A 13 -2,-0.4 -14,-0.2 -14,-0.2 5,-0.1 -0.799 42.0 65.3-130.6 173.7 7.9 1.0 20.4 67 70 A E S >> S- 0 0 24 -16,-0.6 4,-2.2 -2,-0.2 3,-1.0 0.916 72.3-128.1 69.5 100.4 10.6 -1.7 19.9 68 71 A S H 3> S+ 0 0 18 1,-0.3 4,-2.5 2,-0.2 5,-0.1 0.776 101.8 40.0 -50.9 -47.9 13.1 -0.4 17.3 69 72 A L H 3> S+ 0 0 18 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.716 111.2 58.1 -83.1 -18.9 13.2 -3.3 14.9 70 73 A A H <> S+ 0 0 3 -3,-1.0 4,-2.0 2,-0.2 -2,-0.2 0.913 112.1 42.2 -65.5 -45.8 9.5 -3.9 15.1 71 74 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.929 114.9 50.8 -63.6 -47.7 9.0 -0.3 14.0 72 75 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 -5,-0.2 -2,-0.2 0.899 111.4 47.8 -55.9 -47.7 11.7 -0.7 11.4 73 76 A R H X S+ 0 0 16 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.891 110.3 52.3 -59.6 -44.4 10.1 -3.9 10.0 74 77 A Y H X S+ 0 0 45 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.938 114.5 41.5 -58.4 -49.7 6.6 -2.3 9.9 75 78 A M H X S+ 0 0 9 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.936 114.4 51.0 -66.3 -46.7 7.9 0.7 7.9 76 79 A A H <>S+ 0 0 0 -4,-2.8 5,-2.9 -5,-0.2 6,-0.4 0.933 110.8 50.5 -53.9 -47.5 10.1 -1.4 5.7 77 80 A K H ><5S+ 0 0 59 -4,-3.0 3,-1.5 1,-0.2 -2,-0.2 0.924 108.9 50.5 -57.8 -50.2 7.1 -3.7 5.0 78 81 A K H 3<5S+ 0 0 80 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.785 115.7 43.7 -54.9 -33.7 4.9 -0.6 4.1 79 82 A H T 3<5S- 0 0 76 -4,-1.9 -1,-0.3 -3,-0.3 -2,-0.2 -0.018 118.7-106.0-111.2 29.8 7.6 0.6 1.7 80 83 A H T < 5S+ 0 0 166 -3,-1.5 -3,-0.2 1,-0.1 3,-0.2 0.793 83.2 122.8 60.5 39.0 8.4 -2.8 0.1 81 84 A M < + 0 0 12 -5,-2.9 74,-2.9 -8,-0.2 75,-0.3 0.076 51.2 79.5-118.3 19.5 11.8 -3.3 1.8 82 85 A M S S- 0 0 4 -6,-0.4 10,-0.1 1,-0.4 -1,-0.1 -0.080 111.0 -85.4-111.5 29.6 11.1 -6.7 3.5 83 86 A G - 0 0 24 70,-0.2 -1,-0.4 -3,-0.2 -2,-0.1 0.229 29.3-111.6 78.3 157.1 11.6 -8.7 0.2 84 87 A G S S+ 0 0 69 -3,-0.1 2,-0.3 -4,-0.0 -1,-0.1 0.372 94.8 40.5-105.1 0.0 9.2 -9.5 -2.6 85 88 A T S > S- 0 0 71 -3,-0.1 4,-2.6 1,-0.0 3,-0.2 -0.950 88.5-108.3-139.4 158.5 8.8 -13.2 -2.1 86 89 A E H > S+ 0 0 73 -2,-0.3 4,-1.6 1,-0.2 197,-0.1 0.818 122.8 52.5 -52.0 -32.3 8.5 -15.4 1.0 87 90 A E H > S+ 0 0 94 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.832 107.1 47.9 -79.2 -36.9 12.0 -16.6 0.2 88 91 A E H > S+ 0 0 60 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.901 109.5 56.4 -64.4 -41.2 13.5 -13.1 -0.0 89 92 A Y H X S+ 0 0 15 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.881 105.4 50.7 -54.2 -46.7 11.7 -12.4 3.3 90 93 A Y H X S+ 0 0 19 -4,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.926 111.9 47.2 -55.2 -49.7 13.5 -15.4 4.9 91 94 A N H X S+ 0 0 60 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.784 108.8 53.7 -67.7 -29.8 16.8 -14.0 3.6 92 95 A V H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.955 113.5 43.8 -65.0 -50.3 16.1 -10.5 4.8 93 96 A E H X S+ 0 0 3 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.813 108.7 57.7 -62.1 -35.1 15.4 -12.0 8.3 94 97 A K H X S+ 0 0 29 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.962 110.6 42.8 -60.3 -49.8 18.5 -14.3 8.2 95 98 A L H X S+ 0 0 3 -4,-1.7 4,-3.0 2,-0.2 -2,-0.2 0.843 113.4 51.9 -66.1 -38.7 20.8 -11.3 7.6 96 99 A I H X S+ 0 0 1 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.915 109.5 50.0 -62.5 -46.5 19.0 -9.2 10.3 97 100 A G H X S+ 0 0 22 -4,-2.6 4,-1.4 2,-0.2 -2,-0.2 0.890 113.0 47.3 -59.0 -40.3 19.4 -12.0 12.8 98 101 A Q H X S+ 0 0 3 -4,-2.1 4,-1.9 2,-0.2 3,-0.3 0.949 112.2 48.0 -65.5 -53.3 23.1 -12.2 11.9 99 102 A A H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.868 110.3 53.9 -50.1 -42.8 23.7 -8.4 12.2 100 103 A E H X S+ 0 0 74 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.826 104.1 54.3 -67.7 -32.0 21.8 -8.4 15.5 101 104 A D H X S+ 0 0 54 -4,-1.4 4,-1.2 -3,-0.3 -1,-0.2 0.917 111.3 46.0 -64.5 -43.5 24.1 -11.1 16.9 102 105 A L H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 3,-0.5 0.916 109.3 54.4 -61.4 -47.2 27.0 -8.9 16.0 103 106 A E H X S+ 0 0 12 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.853 102.7 58.7 -52.2 -41.0 25.3 -5.8 17.5 104 107 A H H X S+ 0 0 53 -4,-1.8 4,-0.8 2,-0.2 -1,-0.2 0.846 103.9 50.4 -62.9 -35.8 24.9 -7.8 20.8 105 108 A E H >< S+ 0 0 7 -4,-1.2 3,-0.9 -3,-0.5 4,-0.3 0.945 111.4 48.7 -63.8 -48.1 28.7 -8.2 21.0 106 109 A Y H >< S+ 0 0 21 -4,-1.8 3,-2.5 1,-0.2 4,-0.3 0.926 103.4 61.4 -56.4 -45.9 29.2 -4.5 20.5 107 110 A Y H >< S+ 0 0 50 -4,-2.9 3,-1.3 1,-0.3 -1,-0.2 0.747 89.8 70.4 -53.2 -28.9 26.5 -3.8 23.2 108 111 A K T << S+ 0 0 70 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.725 99.5 48.5 -60.1 -23.4 28.8 -5.5 25.7 109 112 A T T X S+ 0 0 3 -3,-2.5 3,-0.6 -4,-0.3 -1,-0.3 0.497 89.2 117.9 -93.2 -9.6 31.2 -2.6 25.4 110 113 A L T < S- 0 0 51 -3,-1.3 -3,-0.0 -4,-0.3 -4,-0.0 -0.291 77.5 -3.7 -80.7 153.6 28.6 0.2 25.8 111 114 A M T 3 S+ 0 0 170 1,-0.2 -1,-0.2 -2,-0.1 -4,-0.0 0.844 94.6 130.9 26.0 57.7 28.4 2.8 28.6 112 115 A K < - 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0 0 90 -3,-0.6 -1,-0.2 1,-0.0 -3,-0.0 -0.902 68.0 -91.6-122.6 155.2 28.2 -21.3 33.4 318 116 B P > - 0 0 82 0, 0.0 4,-2.5 0, 0.0 5,-0.2 -0.258 45.5-101.2 -62.7 158.3 29.3 -23.3 36.5 319 117 B E H > S+ 0 0 152 1,-0.2 4,-1.2 2,-0.2 -2,-0.0 0.877 119.4 46.6 -48.3 -50.1 26.8 -23.7 39.3 320 118 B E H >> S+ 0 0 128 2,-0.2 4,-1.2 1,-0.2 3,-0.8 0.937 113.4 45.7 -60.3 -54.0 28.2 -20.9 41.5 321 119 B E H 3> S+ 0 0 69 1,-0.3 4,-1.6 2,-0.2 3,-0.5 0.889 109.1 58.0 -59.9 -40.8 28.6 -18.3 38.8 322 120 B K H 3X S+ 0 0 77 -4,-2.5 4,-2.3 1,-0.2 -1,-0.3 0.790 102.7 54.2 -55.3 -35.5 25.1 -19.1 37.5 323 121 B Q H <>S+ 0 0 1 -4,-2.6 5,-1.9 1,-0.2 3,-1.6 0.904 110.7 58.0 -67.4 -37.6 18.7 -10.4 36.3 330 128 B L H 3<5S+ 0 0 15 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.765 113.3 39.9 -66.2 -24.7 15.8 -11.5 38.5 331 129 B N T 3<5S+ 0 0 134 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.291 127.4 33.5-102.2 9.9 16.0 -8.3 40.5 332 130 B G T <>5S- 0 0 30 -3,-1.6 4,-1.1 -4,-0.1 -3,-0.2 0.343 123.8 -2.4-126.2-108.3 16.7 -6.2 37.4 333 131 B K H >5S+ 0 0 119 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.772 114.7 71.9 -71.2 -27.3 15.7 -6.4 33.8 334 132 B V H > S+ 0 0 30 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.833 115.7 55.5 -58.8 -34.8 10.6 -8.1 36.1 336 134 B V H X S+ 0 0 79 -4,-1.1 4,-1.6 2,-0.2 -2,-0.2 0.937 112.2 42.9 -61.7 -43.0 10.8 -4.9 34.1 337 135 B L H X S+ 0 0 4 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.881 110.2 54.7 -72.5 -40.2 10.5 -6.9 30.8 338 136 B L H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 -1,-0.2 0.887 108.1 50.9 -58.2 -39.8 7.7 -9.1 32.2 339 137 B D H X S+ 0 0 87 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.875 109.7 49.8 -64.7 -41.3 5.7 -5.9 33.1 340 138 B I H X S+ 0 0 18 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.916 112.3 47.2 -63.1 -43.2 6.2 -4.6 29.5 341 139 B I H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.941 109.3 54.7 -64.3 -46.6 5.0 -8.0 28.1 342 140 B C H X S+ 0 0 12 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.923 110.4 45.2 -48.5 -51.3 2.0 -8.0 30.4 343 141 B E H X S+ 0 0 120 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.857 110.8 53.8 -65.6 -35.8 1.0 -4.5 29.2 344 142 B S H < S+ 0 0 12 -4,-2.1 3,-0.3 2,-0.2 4,-0.3 0.934 109.5 48.7 -59.1 -46.4 1.6 -5.6 25.5 345 143 B L H >< S+ 0 0 20 -4,-3.0 3,-1.4 1,-0.2 -2,-0.2 0.886 107.6 54.7 -60.9 -42.5 -0.8 -8.6 26.2 346 144 B K H 3< S+ 0 0 131 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.809 104.1 56.4 -56.1 -35.4 -3.4 -6.2 27.7 347 145 B A T 3< S+ 0 0 74 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.465 81.0 118.2 -82.2 -2.4 -3.3 -4.1 24.6 348 146 B S < - 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0 0 6 -72,-0.1 3,-1.1 -4,-0.1 4,-1.0 -0.916 53.1 -95.8-135.7 168.5 0.9 -16.0 15.8 360 158 B L H 3> S+ 0 0 0 -74,-2.8 4,-2.6 -2,-0.3 5,-0.3 0.837 120.5 67.6 -52.4 -33.9 4.7 -16.4 16.2 361 159 B A H 3> S+ 0 0 0 -75,-0.3 4,-1.8 1,-0.2 -1,-0.3 0.889 96.9 53.0 -58.0 -39.5 4.5 -13.9 19.1 362 160 B D H <> S+ 0 0 0 -3,-1.1 4,-2.1 2,-0.2 -1,-0.2 0.900 112.9 42.7 -56.4 -45.0 2.4 -16.5 21.2 363 161 B L H X S+ 0 0 0 -4,-1.0 4,-2.3 -3,-0.3 -2,-0.2 0.886 111.7 51.3 -77.9 -43.1 5.0 -19.2 20.8 364 162 B V H X S+ 0 0 2 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.887 110.9 52.9 -58.2 -40.4 8.1 -17.1 21.3 365 163 B L H X S+ 0 0 0 -4,-1.8 4,-2.3 -5,-0.3 -2,-0.2 0.957 108.7 46.1 -63.5 -52.8 6.4 -15.8 24.5 366 164 B I H X S+ 0 0 3 -4,-2.1 4,-2.1 1,-0.2 5,-0.2 0.908 111.3 53.8 -58.1 -40.7 5.7 -19.3 26.0 367 165 B A H X S+ 0 0 8 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.918 111.3 45.4 -59.2 -41.7 9.3 -20.4 25.2 368 166 B V H X S+ 0 0 1 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.859 109.2 54.1 -74.3 -32.8 10.8 -17.4 27.1 369 167 B I H X S+ 0 0 11 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.902 105.4 54.2 -66.3 -39.5 8.5 -17.8 30.1 370 168 B D H X S+ 0 0 47 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.858 107.4 52.4 -60.2 -35.5 9.6 -21.4 30.5 371 169 B H H X S+ 0 0 9 -4,-1.2 4,-0.8 2,-0.2 -2,-0.2 0.907 106.9 51.1 -65.5 -41.6 13.1 -20.1 30.5 372 170 B V H >X S+ 0 0 4 -4,-1.9 4,-1.3 1,-0.2 3,-1.0 0.929 111.2 48.5 -59.0 -45.5 12.3 -17.6 33.3 373 171 B T H 3< S+ 0 0 28 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.785 100.8 63.6 -68.8 -30.2 10.8 -20.5 35.4 374 172 B D H 3< S+ 0 0 106 -4,-1.7 -1,-0.3 1,-0.2 3,-0.2 0.778 107.4 46.1 -59.5 -26.1 13.9 -22.6 34.8 375 173 B L H << S+ 0 0 22 -3,-1.0 -2,-0.2 -4,-0.8 2,-0.2 0.807 138.3 0.1 -86.0 -35.1 15.7 -19.9 36.7 376 174 B D >< - 0 0 58 -4,-1.3 3,-2.0 1,-0.0 4,-0.3 -0.742 62.9-158.4-157.1 104.3 13.2 -19.6 39.6 377 175 B K T 3 S+ 0 0 155 1,-0.3 3,-0.2 -2,-0.2 -4,-0.1 0.656 95.0 46.8 -62.9 -16.3 10.1 -21.9 39.4 378 176 B E T > S+ 0 0 124 1,-0.1 3,-1.7 2,-0.1 -1,-0.3 0.395 78.4 106.2-101.9 -0.6 8.2 -19.5 41.7 379 177 B F T < S+ 0 0 20 -3,-2.0 -1,-0.1 1,-0.3 -2,-0.1 0.813 89.1 34.3 -59.1 -33.5 9.0 -16.2 40.0 380 178 B L T > S+ 0 0 4 -4,-0.3 3,-2.0 -3,-0.2 2,-0.3 0.381 85.0 131.5-102.4 4.0 5.5 -15.8 38.5 381 179 B T T < S- 0 0 87 -3,-1.7 3,-0.1 1,-0.3 -3,-0.1 -0.423 89.4 -6.7 -58.3 116.2 3.6 -17.3 41.4 382 180 B G T 3 S+ 0 0 84 -2,-0.3 -1,-0.3 1,-0.3 2,-0.3 0.620 123.8 94.0 70.0 15.3 0.7 -15.0 42.3 383 181 B K < + 0 0 89 -3,-2.0 -1,-0.3 1,-0.2 5,-0.2 -0.815 69.9 24.7-130.7 166.8 2.1 -12.4 39.8 384 182 B Y >> - 0 0 24 -2,-0.3 4,-1.6 1,-0.1 3,-1.5 0.863 58.3-176.6 44.1 56.6 1.6 -11.4 36.2 385 183 B P H 3> S+ 0 0 82 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.855 78.8 59.5 -47.2 -40.2 -2.0 -12.7 35.8 386 184 B E H 3> S+ 0 0 67 1,-0.2 4,-1.3 2,-0.2 -2,-0.1 0.764 103.4 50.3 -63.7 -30.8 -2.0 -11.7 32.1 387 185 B I H <> S+ 0 0 7 -3,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.925 113.2 44.2 -72.7 -49.2 0.9 -14.0 31.3 388 186 B H H X S+ 0 0 92 -4,-1.6 4,-2.1 -5,-0.2 3,-0.2 0.936 114.6 51.4 -55.4 -47.3 -0.6 -17.0 33.1 389 187 B K H X S+ 0 0 96 -4,-3.0 4,-2.6 -5,-0.2 -1,-0.2 0.821 105.3 57.1 -60.1 -35.2 -3.9 -16.1 31.3 390 188 B H H X S+ 0 0 6 -4,-1.3 4,-1.9 2,-0.2 -1,-0.2 0.911 107.5 45.2 -62.4 -44.9 -2.1 -16.0 28.0 391 189 B R H X S+ 0 0 68 -4,-1.7 4,-2.7 -3,-0.2 5,-0.2 0.895 111.6 53.7 -70.0 -40.7 -0.8 -19.5 28.2 392 190 B E H X S+ 0 0 116 -4,-2.1 4,-2.0 1,-0.2 3,-0.3 0.989 111.6 44.5 -48.8 -66.4 -4.2 -20.7 29.3 393 191 B N H X S+ 0 0 35 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.788 113.2 53.5 -50.3 -35.4 -5.8 -19.1 26.3 394 192 B L H X S+ 0 0 0 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.912 106.3 48.1 -70.8 -47.9 -3.1 -20.4 24.0 395 193 B L H < S+ 0 0 64 -4,-2.7 7,-0.4 -3,-0.3 3,-0.4 0.917 114.6 48.5 -58.8 -42.2 -3.3 -24.1 24.9 396 194 B A H < S+ 0 0 83 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.881 111.5 49.7 -64.5 -39.1 -7.1 -23.9 24.5 397 195 B S H < S+ 0 0 59 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.686 118.9 38.5 -73.8 -20.3 -6.7 -22.2 21.1 398 196 B S X + 0 0 9 -4,-1.3 4,-2.4 -3,-0.4 3,-0.3 -0.733 56.4 178.7-139.0 86.0 -4.2 -24.8 19.9 399 197 B P H > S+ 0 0 97 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.888 87.0 57.7 -44.9 -48.2 -4.8 -28.5 20.8 400 198 B R H > S+ 0 0 141 1,-0.2 4,-2.8 2,-0.2 -172,-0.1 0.886 110.1 42.4 -51.0 -49.0 -1.7 -29.5 18.8 401 199 B L H > S+ 0 0 0 -3,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.880 112.8 52.3 -67.5 -42.5 0.5 -27.2 20.9 402 200 B A H X S+ 0 0 26 -4,-2.4 4,-2.6 -7,-0.4 -2,-0.2 0.935 113.7 45.4 -57.4 -47.4 -1.2 -28.2 24.2 403 201 B K H X S+ 0 0 151 -4,-3.2 4,-1.8 2,-0.2 -2,-0.2 0.947 112.9 50.0 -57.0 -53.7 -0.5 -31.9 23.2 404 202 B Y H < S+ 0 0 55 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.892 115.4 43.4 -53.3 -44.2 3.1 -31.0 22.2 405 203 B L H < S+ 0 0 48 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.844 106.4 58.1 -76.0 -38.7 3.7 -29.2 25.5 406 204 B S H < 0 0 106 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.929 360.0 360.0 -55.7 -49.5 2.1 -31.8 27.9 407 205 B D < 0 0 157 -4,-1.8 0, 0.0 -5,-0.2 0, 0.0 -0.567 360.0 360.0 -67.9 360.0 4.5 -34.5 26.5