==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 30-AUG-02 1ML6 . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE GT41A; . SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; . AUTHOR Y.GU,B.XIAO,H.L.WARGO,M.H.BUCHER,S.V.SINGH,X.JI . 440 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21569.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 326 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 4.1 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 0.5 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 . 20 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 212 48.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.5 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 0 0 0 2 0 3 3 2 4 0 2 0 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 0 0 2 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 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 2 A G 0 0 131 0, 0.0 58,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 71.2 31.1 15.6 -10.4 2 3 A K - 0 0 92 1,-0.1 26,-0.2 56,-0.1 55,-0.1 -0.616 360.0-111.5 -82.3 139.7 33.2 13.5 -8.0 3 4 A P - 0 0 6 0, 0.0 26,-2.6 0, 0.0 2,-0.5 -0.389 30.3-136.6 -66.1 150.6 31.7 12.6 -4.7 4 5 A V E -aB 29 57A 16 53,-1.8 53,-2.5 24,-0.2 2,-0.6 -0.957 10.7-152.9-114.5 124.2 33.4 14.4 -1.8 5 6 A L E -aB 30 56A 2 24,-2.9 26,-2.5 -2,-0.5 2,-0.6 -0.856 5.4-162.7-100.2 122.8 34.1 12.4 1.3 6 7 A H E +aB 31 55A 8 49,-2.9 49,-1.4 -2,-0.6 2,-0.3 -0.905 39.1 109.2-106.9 114.8 34.4 14.3 4.6 7 8 A Y E S-a 32 0A 30 24,-0.9 26,-2.1 -2,-0.6 2,-0.1 -0.936 70.1 -72.9-163.7 179.3 36.1 12.5 7.4 8 9 A F E -a 33 0A 32 -2,-0.3 2,-2.0 24,-0.2 26,-0.1 -0.348 60.6 -93.7 -76.4 167.2 39.3 12.4 9.5 9 10 A N S S+ 0 0 86 24,-0.5 2,-0.3 -2,-0.1 -1,-0.1 -0.554 98.8 78.0 -85.2 75.5 42.4 11.2 7.7 10 11 A A S S- 0 0 16 -2,-2.0 4,-0.1 1,-0.2 193,-0.1 -0.958 90.8 -95.5-166.7 172.7 41.9 7.7 9.0 11 12 A R >> + 0 0 34 193,-0.5 4,-1.9 -2,-0.3 3,-0.9 0.999 68.4 128.9 -63.4 -71.2 39.9 4.5 8.3 12 13 A G G >4 S- 0 0 49 1,-0.2 3,-0.6 2,-0.2 4,-0.4 0.001 89.4 -35.2 45.7-150.4 37.1 4.8 10.8 13 14 A R G 34 S+ 0 0 129 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.601 134.9 68.3 -77.5 -9.1 33.5 4.4 9.4 14 15 A M G X> S+ 0 0 0 -3,-0.9 4,-2.0 1,-0.2 3,-0.9 0.788 79.9 75.6 -81.1 -25.9 34.5 6.1 6.2 15 16 A E H S+ 0 0 10 -4,-0.4 4,-1.8 1,-0.2 -1,-0.3 0.853 109.6 47.8 -62.5 -30.5 33.9 1.0 3.9 17 18 A I H <> S+ 0 0 0 -3,-0.9 4,-2.6 -4,-0.4 5,-0.3 0.885 108.7 52.7 -75.8 -40.7 32.6 3.8 1.7 18 19 A R H X S+ 0 0 0 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.947 111.5 48.3 -57.3 -47.6 36.1 4.4 0.2 19 20 A W H X S+ 0 0 1 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.892 110.7 49.7 -59.2 -45.5 36.2 0.7 -0.6 20 21 A L H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.943 114.0 44.6 -63.6 -46.4 32.7 0.6 -2.2 21 22 A L H X>S+ 0 0 0 -4,-2.6 5,-2.5 1,-0.2 4,-0.6 0.947 113.9 50.4 -61.4 -46.9 33.4 3.6 -4.4 22 23 A A H ><5S+ 0 0 13 -4,-2.8 3,-1.1 -5,-0.3 -2,-0.2 0.905 109.6 50.3 -59.5 -41.6 36.8 2.2 -5.4 23 24 A A H 3<5S+ 0 0 6 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.847 107.7 53.6 -67.1 -32.7 35.4 -1.2 -6.3 24 25 A A H 3<5S- 0 0 29 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.579 116.1-118.6 -75.9 -8.4 32.7 0.5 -8.4 25 26 A G T <<5 + 0 0 43 -3,-1.1 2,-0.6 -4,-0.6 -3,-0.2 0.748 64.2 148.1 77.3 22.1 35.5 2.3 -10.2 26 27 A V < - 0 0 25 -5,-2.5 -1,-0.3 -6,-0.2 2,-0.2 -0.825 43.0-137.0 -98.0 120.8 34.2 5.7 -9.1 27 28 A E + 0 0 134 -2,-0.6 2,-0.3 -3,-0.1 -5,-0.0 -0.510 29.1 178.6 -73.7 140.6 36.8 8.4 -8.5 28 29 A F - 0 0 8 -2,-0.2 2,-0.3 -26,-0.2 -24,-0.2 -0.937 22.0-134.7-140.9 161.6 36.2 10.6 -5.4 29 30 A E E -a 4 0A 104 -26,-2.6 -24,-2.9 -2,-0.3 2,-0.4 -0.816 16.5-144.3-113.9 159.0 37.9 13.4 -3.5 30 31 A E E -a 5 0A 35 -2,-0.3 2,-0.6 -26,-0.2 -24,-0.2 -0.972 8.3-163.1-126.1 139.3 38.5 13.7 0.2 31 32 A K E -a 6 0A 126 -26,-2.5 -24,-0.9 -2,-0.4 2,-0.2 -0.937 26.8-144.4-119.0 101.4 38.3 16.8 2.5 32 33 A F E -a 7 0A 66 -2,-0.6 2,-0.8 -26,-0.2 -24,-0.2 -0.434 7.2-135.7 -75.1 140.2 40.1 15.8 5.7 33 34 A I E +a 8 0A 6 -26,-2.1 -24,-0.5 1,-0.2 -1,-0.1 -0.837 36.2 161.7 -90.4 111.7 39.0 17.1 9.1 34 35 A Q + 0 0 140 -2,-0.8 -1,-0.2 1,-0.2 -26,-0.0 0.676 57.8 26.4-107.8 -21.6 42.4 18.0 10.6 35 36 A S S >> S- 0 0 31 1,-0.1 4,-1.6 183,-0.0 3,-1.0 -0.957 78.6-110.1-141.3 158.6 41.3 20.3 13.5 36 37 A P H 3> S+ 0 0 43 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.827 120.2 61.1 -53.6 -31.2 38.2 20.8 15.8 37 38 A E H 3> S+ 0 0 126 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.891 99.9 52.7 -64.0 -41.7 37.8 24.0 13.8 38 39 A D H <> S+ 0 0 59 -3,-1.0 4,-1.6 2,-0.2 -1,-0.2 0.940 112.9 44.4 -59.1 -46.8 37.3 22.1 10.6 39 40 A L H X S+ 0 0 30 -4,-1.6 4,-2.3 1,-0.2 3,-0.2 0.939 111.9 52.4 -63.7 -47.7 34.6 20.0 12.3 40 41 A E H X S+ 0 0 85 -4,-3.1 4,-2.8 1,-0.2 -1,-0.2 0.867 108.0 51.7 -57.1 -38.0 33.0 23.0 13.8 41 42 A K H X S+ 0 0 122 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.861 106.8 53.0 -68.6 -37.2 32.8 24.8 10.5 42 43 A L H <>S+ 0 0 23 -4,-1.6 5,-2.3 -3,-0.2 6,-0.4 0.943 113.7 44.1 -61.1 -48.6 31.1 21.8 8.8 43 44 A K H ><5S+ 0 0 48 -4,-2.3 3,-1.9 1,-0.2 5,-0.2 0.963 113.6 48.7 -60.7 -55.0 28.5 21.8 11.6 44 45 A K H 3<5S+ 0 0 165 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.815 106.3 57.0 -58.0 -34.4 27.9 25.6 11.6 45 46 A D T 3<5S- 0 0 91 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.319 119.5-108.0 -82.0 11.5 27.6 25.8 7.8 46 47 A G T < 5S+ 0 0 55 -3,-1.9 -3,-0.2 2,-0.1 -2,-0.1 0.847 79.8 128.5 68.4 37.4 24.7 23.2 7.9 47 48 A N < + 0 0 21 -5,-2.3 2,-0.6 1,-0.2 -4,-0.2 0.711 57.7 59.4 -95.0 -23.0 26.6 20.3 6.4 48 49 A L > - 0 0 11 -6,-0.4 3,-1.6 -5,-0.2 -1,-0.2 -0.914 60.6-159.0-115.5 111.7 25.9 17.5 9.0 49 50 A M T 3 S+ 0 0 50 -2,-0.6 -1,-0.1 1,-0.3 14,-0.0 0.844 100.8 21.4 -54.5 -37.6 22.3 16.5 9.8 50 51 A F T 3 S- 0 0 3 2,-0.3 -1,-0.3 304,-0.0 3,-0.1 0.009 114.1-105.0-119.6 27.2 23.4 15.0 13.2 51 52 A D S < S+ 0 0 62 -3,-1.6 2,-0.3 1,-0.2 -8,-0.1 0.769 88.1 107.2 55.0 31.1 26.6 16.9 13.6 52 53 A Q - 0 0 67 2,-0.1 -2,-0.3 -9,-0.1 -1,-0.2 -0.923 57.6-114.0-134.4 159.7 28.6 13.8 12.8 53 54 A V S S+ 0 0 23 -2,-0.3 2,-0.2 -3,-0.1 -46,-0.1 -0.756 72.3 92.8-118.8 167.8 30.7 12.5 9.9 54 55 A P + 0 0 4 0, 0.0 11,-0.8 0, 0.0 2,-0.4 0.409 61.8 167.3 -55.9 147.1 31.1 10.5 7.7 55 56 A M E -BC 6 64A 0 -49,-1.4 -49,-2.9 9,-0.2 2,-0.4 -0.992 16.2-166.3-139.7 134.0 29.4 12.8 5.3 56 57 A V E -BC 5 63A 0 7,-2.8 7,-2.4 -2,-0.4 2,-0.7 -0.982 14.3-146.2-126.7 130.0 29.5 12.4 1.5 57 58 A E E +BC 4 62A 58 -53,-2.5 -53,-1.8 -2,-0.4 2,-0.3 -0.841 39.9 149.5 -91.8 117.7 28.5 15.0 -1.1 58 59 A I E > - C 0 61A 6 3,-1.8 3,-1.8 -2,-0.7 -2,-0.1 -0.960 60.3 -8.0-154.2 131.7 26.9 13.1 -3.9 59 60 A D T 3 S- 0 0 63 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.859 127.8 -49.5 50.4 47.7 24.3 14.0 -6.5 60 61 A G T 3 S+ 0 0 90 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.475 116.8 107.5 77.0 0.6 23.3 17.3 -4.8 61 62 A M E < -C 58 0A 29 -3,-1.8 -3,-1.8 2,-0.0 2,-0.6 -0.775 62.5-145.7-111.7 157.8 22.9 15.7 -1.3 62 63 A K E -C 57 0A 97 -2,-0.3 2,-0.4 -5,-0.2 -13,-0.3 -0.894 34.2-167.5-118.6 90.5 25.0 16.0 1.8 63 64 A L E +C 56 0A 0 -7,-2.4 -7,-2.8 -2,-0.6 2,-0.2 -0.710 10.9 179.4 -89.0 127.0 24.5 12.4 3.0 64 65 A V E +C 55 0A 3 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.740 42.7 70.1-118.2 174.4 25.4 11.4 6.6 65 66 A Q S >> S- 0 0 19 -11,-0.8 4,-2.2 -2,-0.2 3,-0.6 0.779 74.2-121.4 78.5 108.2 25.1 8.0 8.4 66 67 A T H 3> S+ 0 0 16 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.869 109.0 47.6 -42.1 -53.1 27.4 5.3 7.1 67 68 A R H 3> S+ 0 0 40 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.856 109.6 52.9 -64.6 -34.9 24.7 2.8 6.1 68 69 A A H <> S+ 0 0 0 -3,-0.6 4,-1.8 2,-0.2 -1,-0.2 0.916 112.5 45.9 -65.1 -41.6 22.6 5.4 4.3 69 70 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.935 113.5 47.9 -66.3 -48.6 25.6 6.4 2.2 70 71 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 5,-0.2 0.900 110.8 51.7 -58.6 -44.3 26.6 2.8 1.5 71 72 A N H X S+ 0 0 14 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.903 110.9 48.0 -61.8 -40.5 23.1 1.9 0.5 72 73 A Y H X S+ 0 0 10 -4,-1.8 4,-3.1 2,-0.2 -2,-0.2 0.950 114.1 45.3 -66.2 -49.3 22.8 4.8 -1.9 73 74 A I H X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.2 6,-0.2 0.910 111.8 52.3 -61.3 -42.7 26.1 4.1 -3.6 74 75 A A H <>S+ 0 0 0 -4,-2.7 5,-3.2 -5,-0.2 6,-0.6 0.936 114.0 43.7 -59.5 -44.9 25.4 0.3 -3.8 75 76 A T H ><5S+ 0 0 32 -4,-2.2 3,-1.6 -5,-0.2 -2,-0.2 0.956 112.2 52.4 -66.5 -48.4 22.1 1.1 -5.5 76 77 A K H 3<5S+ 0 0 71 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.892 116.2 38.7 -54.4 -44.1 23.5 3.7 -7.8 77 78 A Y T 3<5S- 0 0 67 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.089 113.5-109.8 -99.5 26.1 26.3 1.5 -9.1 78 79 A D T < 5S+ 0 0 123 -3,-1.6 3,-0.2 1,-0.1 -3,-0.2 0.829 82.4 123.2 53.0 40.9 24.4 -1.7 -9.3 79 80 A L < + 0 0 13 -5,-3.2 74,-3.1 -6,-0.2 75,-0.3 0.099 51.2 81.9-113.4 19.2 26.2 -3.4 -6.5 80 81 A Y S S- 0 0 17 -6,-0.6 -1,-0.1 1,-0.4 3,-0.1 0.068 98.1-108.2-113.6 25.5 23.0 -4.1 -4.5 81 82 A G - 0 0 17 70,-0.2 -1,-0.4 -3,-0.2 3,-0.1 -0.246 34.9 -84.3 79.9-172.9 21.8 -7.3 -6.1 82 83 A K S S+ 0 0 140 1,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.611 95.6 9.7-111.0 -17.2 18.7 -7.5 -8.4 83 84 A D S > S- 0 0 50 -3,-0.1 4,-2.3 1,-0.0 5,-0.2 -0.929 81.9 -88.5-153.3 177.1 15.8 -7.9 -6.1 84 85 A M H > S+ 0 0 50 -2,-0.3 4,-1.8 1,-0.2 5,-0.1 0.775 120.7 55.2 -65.2 -26.9 14.6 -7.8 -2.5 85 86 A K H > S+ 0 0 99 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.953 111.2 43.7 -70.0 -49.3 15.4 -11.4 -1.8 86 87 A E H > S+ 0 0 28 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.872 112.5 54.3 -62.2 -35.5 19.0 -10.9 -2.9 87 88 A R H X S+ 0 0 59 -4,-2.3 4,-3.3 1,-0.2 5,-0.2 0.871 102.1 57.5 -66.9 -33.8 19.1 -7.7 -0.9 88 89 A A H X S+ 0 0 0 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.924 111.4 42.3 -60.9 -43.7 17.9 -9.6 2.2 89 90 A L H X S+ 0 0 56 -4,-1.6 4,-2.9 2,-0.2 5,-0.3 0.925 115.3 49.1 -67.1 -47.0 21.0 -11.9 1.9 90 91 A I H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.930 115.2 45.7 -58.1 -44.0 23.3 -9.0 1.0 91 92 A D H X S+ 0 0 10 -4,-3.3 4,-2.5 2,-0.2 -2,-0.2 0.896 112.7 48.4 -66.6 -44.2 22.0 -7.0 4.0 92 93 A M H X S+ 0 0 14 -4,-2.6 4,-1.6 -5,-0.2 -2,-0.2 0.950 116.1 44.0 -64.5 -46.9 22.1 -9.9 6.5 93 94 A Y H X S+ 0 0 21 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.924 113.4 51.8 -62.1 -47.0 25.8 -10.7 5.4 94 95 A T H X S+ 0 0 2 -4,-2.8 4,-2.9 -5,-0.3 5,-0.2 0.916 107.6 51.7 -57.7 -45.5 26.8 -7.0 5.4 95 96 A E H X S+ 0 0 14 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.882 109.2 49.9 -61.6 -38.1 25.4 -6.4 8.9 96 97 A G H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.936 112.3 48.9 -65.5 -43.1 27.4 -9.4 10.3 97 98 A I H X S+ 0 0 1 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.917 110.7 48.6 -61.6 -45.2 30.5 -8.0 8.6 98 99 A L H X S+ 0 0 26 -4,-2.9 4,-2.5 1,-0.2 5,-0.2 0.897 108.6 56.4 -63.4 -37.3 30.0 -4.5 10.0 99 100 A D H X S+ 0 0 37 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.925 112.4 39.4 -59.9 -45.5 29.5 -6.1 13.4 100 101 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.875 113.0 55.7 -73.7 -35.7 32.9 -7.9 13.3 101 102 A T H X S+ 0 0 38 -4,-2.6 4,-2.7 -5,-0.2 5,-0.2 0.913 110.1 46.7 -60.9 -41.8 34.6 -4.9 11.7 102 103 A E H X S+ 0 0 78 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.945 110.3 52.0 -64.6 -48.9 33.4 -2.7 14.5 103 104 A M H X S+ 0 0 52 -4,-2.0 4,-0.5 -5,-0.2 -2,-0.2 0.904 114.9 42.9 -54.8 -44.3 34.5 -5.2 17.2 104 105 A I H >< S+ 0 0 21 -4,-2.6 3,-1.0 1,-0.2 4,-0.4 0.931 114.6 47.4 -71.6 -45.7 38.0 -5.4 15.7 105 106 A G H >< S+ 0 0 42 -4,-2.7 3,-0.6 1,-0.2 4,-0.2 0.834 104.3 63.1 -65.2 -30.4 38.5 -1.7 15.1 106 107 A Q H >< S+ 0 0 83 -4,-2.5 3,-1.6 1,-0.2 -1,-0.2 0.725 84.6 80.2 -66.3 -22.0 37.2 -0.9 18.6 107 108 A L G X< S+ 0 0 13 -3,-1.0 3,-2.3 -4,-0.5 -1,-0.2 0.902 84.1 55.6 -54.1 -50.7 40.2 -2.8 20.1 108 109 A V G < S+ 0 0 62 -3,-0.6 -1,-0.3 -4,-0.4 -2,-0.1 0.606 108.2 53.9 -61.4 -7.9 42.8 -0.1 19.7 109 110 A L G < S+ 0 0 73 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.260 85.1 104.1-109.6 11.1 40.4 2.1 21.7 110 111 A X S < S- 0 0 45 -3,-2.3 5,-0.2 1,-0.1 4,-0.2 -0.802 79.3 -99.3 -98.7 135.0 40.0 -0.1 24.7 111 112 A P >> - 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0 0 76 -5,-0.3 -1,-0.2 2,-0.2 -2,-0.1 -0.446 64.7-116.5 -88.7 165.3 4.1 18.0 5.3 365 445 B D S S+ 0 0 78 -2,-0.1 2,-0.3 5,-0.1 42,-0.1 0.744 94.9 47.7 -70.1 -27.2 2.5 15.4 7.5 366 446 B Y S S- 0 0 51 1,-0.1 4,-0.3 -7,-0.1 -2,-0.2 -0.802 83.2-119.6-116.9 158.4 5.2 12.7 7.0 367 447 B L S S+ 0 0 2 -2,-0.3 2,-0.4 1,-0.2 -3,-0.1 0.916 93.9 27.3 -60.9 -46.1 8.9 12.8 7.1 368 448 B V S > S- 0 0 4 3,-0.4 3,-1.5 1,-0.1 -1,-0.2 -0.960 124.4 -7.6-129.1 139.6 9.5 11.7 3.6 369 449 B G T 3 S- 0 0 40 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.647 101.9 -87.3 60.1 17.9 7.7 12.0 0.3 370 450 B N T 3 S+ 0 0 88 -4,-0.3 2,-0.3 1,-0.2 -1,-0.3 0.750 107.7 93.0 54.2 25.8 4.5 13.3 1.8 371 451 B R S < S- 0 0 103 -3,-1.5 -3,-0.4 -7,-0.1 -1,-0.2 -0.952 89.0 -85.0-143.1 158.5 3.5 9.7 2.4 372 452 B L + 0 0 37 -2,-0.3 2,-0.3 -6,-0.1 -70,-0.2 -0.438 53.8 166.5 -66.5 133.9 3.8 7.2 5.2 373 453 B T >> - 0 0 0 -2,-0.1 4,-1.1 -72,-0.1 3,-1.0 -0.882 52.6 -90.2-138.4 175.2 7.1 5.3 5.2 374 454 B R H 3> S+ 0 0 3 -74,-3.1 4,-2.6 -2,-0.3 3,-0.2 0.814 120.2 61.6 -56.6 -32.6 9.0 3.1 7.6 375 455 B V H 3> S+ 0 0 0 -75,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.829 96.3 57.2 -72.0 -26.1 10.8 6.1 9.1 376 456 B D H <> S+ 0 0 0 -3,-1.0 4,-2.1 2,-0.2 -1,-0.2 0.898 110.4 47.0 -65.2 -37.6 7.6 7.8 10.3 377 457 B V H X S+ 0 0 1 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.965 111.4 49.7 -67.6 -50.6 7.0 4.5 12.3 378 458 B H H X S+ 0 0 2 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.889 111.7 49.4 -55.6 -41.1 10.5 4.5 13.6 379 459 B L H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.921 108.6 51.1 -67.4 -41.9 10.2 8.1 14.8 380 460 B L H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.952 110.2 51.1 -56.8 -47.5 6.9 7.6 16.6 381 461 B E H X S+ 0 0 9 -4,-2.4 4,-1.6 1,-0.2 3,-0.3 0.927 109.8 49.5 -56.6 -47.8 8.5 4.6 18.4 382 462 B L H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.882 106.4 55.9 -59.5 -40.7 11.5 6.7 19.4 383 463 B L H X S+ 0 0 1 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.872 104.1 54.5 -61.5 -34.7 9.2 9.5 20.7 384 464 B L H X S+ 0 0 15 -4,-1.8 4,-1.6 -3,-0.3 -1,-0.2 0.923 110.6 45.1 -64.5 -42.7 7.5 7.0 23.0 385 465 B Y H X S+ 0 0 21 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.845 111.7 52.4 -70.5 -32.6 10.8 6.0 24.5 386 466 B V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 7,-0.3 0.912 108.1 51.6 -67.3 -39.9 11.8 9.7 24.8 387 467 B E H < S+ 0 0 89 -4,-2.6 4,-0.5 1,-0.2 -2,-0.2 0.854 110.1 49.8 -63.9 -33.4 8.5 10.3 26.6 388 468 B E H < S+ 0 0 91 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.847 111.0 49.5 -72.4 -36.0 9.3 7.4 29.0 389 469 B L H < S- 0 0 40 -4,-1.9 2,-0.2 1,-0.2 -2,-0.2 0.961 140.8 -23.6 -67.4 -54.0 12.8 8.8 29.6 390 470 B D >< - 0 0 46 -4,-2.6 3,-2.3 -5,-0.1 4,-0.3 -0.700 54.6-156.2-164.6 101.7 11.7 12.4 30.4 391 471 B A G > S+ 0 0 58 -4,-0.5 3,-1.1 1,-0.3 4,-0.4 0.728 91.2 69.2 -56.4 -23.6 8.4 13.7 29.1 392 472 B S G > S+ 0 0 69 1,-0.2 3,-0.6 2,-0.2 -1,-0.3 0.659 81.6 76.3 -72.2 -12.0 9.7 17.3 29.3 393 473 B L G < S+ 0 0 9 -3,-2.3 -1,-0.2 -7,-0.3 -2,-0.2 0.803 94.2 49.3 -67.8 -27.1 12.1 16.6 26.5 394 474 B L G X S+ 0 0 14 -3,-1.1 3,-1.7 -4,-0.3 -1,-0.2 0.599 86.6 88.8 -86.6 -14.0 9.3 16.8 23.9 395 475 B T T < S+ 0 0 83 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.1 0.903 83.1 52.7 -52.2 -49.8 7.9 20.1 25.2 396 476 B P T 3 S+ 0 0 90 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.330 97.1 75.9 -73.3 10.9 10.1 22.4 23.1 397 477 B F <> + 0 0 20 -3,-1.7 4,-2.0 1,-0.1 5,-0.1 -0.726 48.3 168.2-128.0 85.8 9.1 20.6 19.8 398 478 B P H > S+ 0 0 84 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.891 79.7 52.2 -61.1 -46.0 5.6 21.5 18.5 399 479 B L H > S+ 0 0 66 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.922 111.9 48.0 -59.2 -41.5 5.9 20.0 15.1 400 480 B L H > S+ 0 0 2 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.896 109.3 53.5 -67.6 -37.4 7.1 16.7 16.7 401 481 B K H X S+ 0 0 91 -4,-2.0 4,-1.9 -7,-0.2 -2,-0.2 0.934 111.7 44.4 -62.6 -43.5 4.2 16.8 19.1 402 482 B A H X S+ 0 0 45 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.893 111.6 53.6 -67.1 -40.1 1.7 17.2 16.3 403 483 B F H X S+ 0 0 0 -4,-2.4 4,-2.7 -5,-0.2 5,-0.4 0.941 106.5 53.0 -57.9 -47.7 3.4 14.4 14.3 404 484 B K H X S+ 0 0 35 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.919 109.7 48.0 -54.9 -47.6 3.2 12.1 17.3 405 485 B S H X S+ 0 0 78 -4,-1.9 4,-1.1 1,-0.2 -1,-0.2 0.937 113.1 48.0 -60.8 -47.3 -0.6 12.7 17.6 406 486 B R H >X S+ 0 0 87 -4,-2.5 3,-0.6 2,-0.2 4,-0.6 0.933 113.5 43.4 -61.0 -53.1 -1.2 12.1 13.8 407 487 B I H >< S+ 0 0 0 -4,-2.7 3,-1.6 1,-0.2 6,-0.2 0.916 110.0 58.8 -60.9 -40.0 0.8 8.9 13.4 408 488 B S H 3< S+ 0 0 24 -4,-2.1 -1,-0.2 -5,-0.4 -2,-0.2 0.801 101.4 57.4 -58.1 -28.4 -0.7 7.6 16.6 409 489 B S H << S+ 0 0 85 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.613 76.7 112.8 -80.5 -14.0 -4.2 8.0 15.1 410 490 B L S S+ 0 0 103 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.898 109.6 44.8 -49.3 -52.3 -5.7 2.7 12.3 412 492 B N H > S+ 0 0 75 -168,-0.2 4,-1.4 2,-0.2 5,-0.1 0.887 118.3 44.7 -63.6 -37.7 -2.9 0.1 12.3 413 493 B V H > S+ 0 0 3 -6,-0.2 4,-2.4 2,-0.2 5,-0.2 0.937 111.0 51.5 -69.8 -49.8 -0.8 2.2 14.8 414 494 B K H X S+ 0 0 119 -4,-3.6 4,-1.3 1,-0.2 -2,-0.2 0.902 108.8 54.4 -53.0 -42.7 -3.7 2.9 17.1 415 495 B K H < S+ 0 0 146 -4,-2.2 -1,-0.2 -5,-0.3 3,-0.2 0.893 109.6 45.2 -59.9 -42.7 -4.4 -0.9 17.1 416 496 B F H < S+ 0 0 9 -4,-1.4 7,-0.3 1,-0.2 -1,-0.2 0.797 111.2 54.2 -74.2 -27.7 -0.8 -1.6 18.2 417 497 B L H < S+ 0 0 40 -4,-2.4 -1,-0.2 -9,-0.2 -2,-0.2 0.735 90.4 95.2 -77.6 -21.1 -0.9 1.1 20.8 418 498 B Q S >< S- 0 0 88 -4,-1.3 3,-1.3 -5,-0.2 5,-0.2 -0.365 90.3 -90.7 -70.2 150.5 -4.0 -0.4 22.4 419 499 B P T 3 S+ 0 0 129 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.157 109.4 37.0 -58.8 152.0 -3.7 -2.7 25.4 420 500 B G T 3 S+ 0 0 88 1,-0.3 -2,-0.1 3,-0.1 -3,-0.1 0.361 86.9 123.4 88.2 -7.9 -3.5 -6.4 24.6 421 501 B S S < S- 0 0 39 -3,-1.3 -1,-0.3 -5,-0.2 -5,-0.1 -0.238 79.5-104.1 -76.4 175.3 -1.4 -6.0 21.5 422 502 B Q S S+ 0 0 72 -3,-0.1 -1,-0.1 -183,-0.1 -6,-0.1 0.336 80.0 126.6 -82.6 5.9 2.0 -7.6 21.0 423 503 B R - 0 0 82 -7,-0.3 -3,-0.1 -5,-0.2 -191,-0.0 -0.408 57.7-132.0 -63.1 142.6 3.7 -4.3 21.7 424 504 B K - 0 0 15 -193,-0.1 -1,-0.1 1,-0.1 3,-0.1 -0.727 9.0-133.9-104.8 150.6 6.2 -4.8 24.6 425 505 B P - 0 0 75 0, 0.0 -193,-0.5 0, 0.0 2,-0.1 -0.344 36.6 -86.4 -90.5 176.6 6.8 -2.7 27.8 426 506 B P - 0 0 69 0, 0.0 2,-0.4 0, 0.0 -100,-0.0 -0.429 47.0-115.8 -76.9 162.3 10.1 -1.5 29.2 427 507 B L - 0 0 59 -2,-0.1 2,-0.1 -3,-0.1 -196,-0.0 -0.833 27.4-136.8 -99.8 140.1 11.8 -4.0 31.4 428 508 B D > - 0 0 78 -2,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.313 29.3 -94.3 -87.4 177.2 12.3 -3.1 35.1 429 509 B A H > S+ 0 0 80 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.916 123.3 48.6 -55.4 -51.7 15.4 -3.6 37.3 430 510 B K H > S+ 0 0 148 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.929 114.7 46.2 -56.8 -47.7 14.2 -6.9 38.7 431 511 B Q H > S+ 0 0 88 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.906 113.7 46.7 -63.4 -46.3 13.4 -8.3 35.3 432 512 B I H X S+ 0 0 19 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.949 115.7 47.4 -61.4 -48.0 16.6 -7.1 33.6 433 513 B E H X S+ 0 0 105 -4,-2.8 4,-1.1 -5,-0.2 -2,-0.2 0.902 112.9 47.2 -59.7 -46.4 18.6 -8.5 36.5 434 514 B E H X S+ 0 0 106 -4,-2.8 4,-1.5 -5,-0.2 -1,-0.2 0.807 113.0 49.2 -68.7 -29.5 16.9 -11.8 36.6 435 515 B A H X S+ 0 0 30 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.815 104.4 58.2 -78.7 -31.6 17.2 -12.3 32.8 436 516 B R H <>S+ 0 0 79 -4,-2.0 5,-1.5 1,-0.2 -1,-0.2 0.834 112.8 42.4 -64.8 -30.1 20.9 -11.4 32.9 437 517 B K H <5S+ 0 0 170 -4,-1.1 -2,-0.2 -5,-0.2 -1,-0.2 0.784 107.7 57.0 -85.9 -31.8 21.2 -14.4 35.3 438 518 B V H <5S+ 0 0 74 -4,-1.5 -2,-0.2 -5,-0.1 -1,-0.2 0.772 126.8 11.4 -71.0 -24.4 18.9 -16.8 33.4 439 519 B F T <5S- 0 0 31 -4,-1.4 -3,-0.1 -183,-0.1 2,-0.1 0.161 105.5 -74.9-118.3-126.3 21.1 -16.3 30.3 440 520 B K T 5 0 0 201 -5,-0.1 -3,-0.1 -2,-0.0 -4,-0.1 -0.541 360.0 360.0-147.4 72.6 24.5 -14.7 29.8 441 521 B F < 0 0 151 -5,-1.5 -5,-0.1 -8,-0.1 -4,-0.1 0.720 360.0 360.0-121.5 360.0 24.2 -10.9 29.9