==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 12-SEP-13 4MP4 . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAUMANNII; . AUTHOR M.W.VETTING,R.TORO,R.BHOSLE,N.F.AL OBAIDI,L.L.MORISCO,S.R.WA . 585 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27203.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 390 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 5.3 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 . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 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 . 20 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 266 45.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.4 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 3 0 3 0 0 0 1 6 3 0 3 0 3 4 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 3 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 0 1 5 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 3 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 E 0 0 202 0, 0.0 2,-0.4 0, 0.0 47,-0.0 0.000 360.0 360.0 360.0 -25.2 53.8 14.7 8.4 2 6 A Y + 0 0 79 2,-0.0 47,-1.7 28,-0.0 2,-0.4 -0.949 360.0 167.2-133.0 115.7 52.7 15.8 11.9 3 7 A F E -A 48 0A 6 -2,-0.4 28,-2.8 45,-0.2 2,-0.4 -0.991 6.6-179.5-128.3 127.0 53.1 13.4 14.8 4 8 A K E -Ab 47 31A 33 43,-3.0 43,-3.0 -2,-0.4 2,-0.5 -0.994 11.5-155.6-130.0 134.8 52.8 14.3 18.5 5 9 A L E -Ab 46 32A 0 26,-3.2 28,-2.7 -2,-0.4 2,-0.6 -0.907 6.2-155.0-107.9 125.8 53.1 12.0 21.5 6 10 A Y E +Ab 45 33A 44 39,-2.8 39,-1.0 -2,-0.5 2,-0.2 -0.880 19.2 173.8-102.7 122.7 51.4 12.8 24.9 7 11 A T E - b 0 34A 0 26,-2.8 28,-2.5 -2,-0.6 2,-0.2 -0.716 40.9 -87.8-114.6 168.8 53.0 11.3 28.0 8 12 A D E > - b 0 35A 9 -2,-0.2 3,-2.0 26,-0.2 28,-0.2 -0.512 45.3-113.4 -70.3 149.9 52.3 11.7 31.8 9 13 A S T 3 S+ 0 0 6 26,-1.7 27,-0.1 1,-0.3 -1,-0.1 0.724 115.9 49.2 -63.5 -22.4 54.3 14.6 33.1 10 14 A Q T 3 S- 0 0 94 25,-0.2 -1,-0.3 184,-0.0 184,-0.1 0.414 103.0-130.2 -97.2 3.0 56.5 12.4 35.3 11 15 A F < + 0 0 0 -3,-2.0 -2,-0.1 1,-0.1 179,-0.1 0.781 67.8 129.8 55.6 32.4 57.3 10.0 32.4 12 16 A L + 0 0 18 178,-0.0 91,-0.2 4,-0.0 -1,-0.1 0.575 32.5 113.9 -89.4 -12.9 56.4 7.0 34.6 13 17 A S > - 0 0 13 1,-0.2 4,-1.7 -5,-0.1 5,-0.1 -0.434 51.3-161.0 -69.0 125.3 54.1 5.4 32.0 14 18 A P H > S+ 0 0 20 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.789 93.2 50.5 -73.7 -26.6 55.3 2.1 30.6 15 19 A Y H > S+ 0 0 52 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.854 109.0 49.2 -81.8 -34.0 53.0 2.4 27.6 16 20 A A H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.921 110.9 52.9 -63.6 -45.4 54.1 5.9 26.7 17 21 A F H X S+ 0 0 0 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.936 107.6 51.7 -49.5 -48.4 57.6 4.5 27.0 18 22 A T H X S+ 0 0 5 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.855 111.0 45.0 -63.7 -40.0 56.7 1.8 24.5 19 23 A V H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.890 110.7 53.9 -71.0 -41.1 55.3 4.1 21.8 20 24 A F H X S+ 0 0 8 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.920 110.4 48.2 -55.5 -45.5 58.2 6.5 22.2 21 25 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 -5,-0.2 5,-0.2 0.933 110.5 51.6 -62.6 -45.8 60.5 3.5 21.6 22 26 A G H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.893 109.5 49.0 -56.8 -46.0 58.4 2.4 18.6 23 27 A L H <>S+ 0 0 0 -4,-2.7 5,-2.2 2,-0.2 4,-0.4 0.947 112.5 47.6 -60.9 -49.0 58.6 5.9 16.9 24 28 A H H ><5S+ 0 0 58 -4,-2.3 3,-0.8 1,-0.2 -2,-0.2 0.888 111.1 50.3 -62.1 -42.4 62.4 6.1 17.4 25 29 A E H 3<5S+ 0 0 48 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.909 113.2 45.9 -59.9 -42.1 63.0 2.6 16.0 26 30 A K T 3<5S- 0 0 11 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.479 110.7-127.2 -78.8 -0.9 60.9 3.4 12.9 27 31 A Q T < 5 + 0 0 175 -3,-0.8 -3,-0.2 -4,-0.4 -4,-0.1 0.911 51.1 159.4 49.2 49.2 62.6 6.7 12.6 28 32 A I < - 0 0 10 -5,-2.2 -1,-0.2 -6,-0.1 2,-0.2 -0.885 39.7-129.0 -95.8 125.9 59.4 8.7 12.5 29 33 A P + 0 0 111 0, 0.0 2,-0.3 0, 0.0 -26,-0.1 -0.571 43.2 154.2 -75.3 141.7 59.9 12.3 13.5 30 34 A F - 0 0 42 -2,-0.2 2,-0.3 -28,-0.1 -26,-0.2 -0.980 38.7-119.4-162.1 161.5 57.5 13.5 16.2 31 35 A E E -b 4 0A 100 -28,-2.8 -26,-3.2 -2,-0.3 2,-0.4 -0.827 24.1-143.1-109.6 149.1 57.0 16.0 19.0 32 36 A I E +b 5 0A 38 -2,-0.3 2,-0.3 -28,-0.2 -26,-0.2 -0.864 19.7 172.8-113.4 143.7 56.5 15.1 22.6 33 37 A A E -b 6 0A 22 -28,-2.7 -26,-2.8 -2,-0.4 2,-0.4 -0.966 19.9-129.2-142.9 164.6 54.3 16.8 25.2 34 38 A A E -b 7 0A 36 -2,-0.3 2,-0.4 -28,-0.2 -26,-0.2 -0.908 11.5-167.6-122.9 145.1 53.2 16.1 28.8 35 39 A I E -b 8 0A 74 -28,-2.5 -26,-1.7 -2,-0.4 -25,-0.2 -0.981 17.3-136.6-124.2 137.1 49.9 16.0 30.7 36 40 A D 0 0 107 -2,-0.4 -28,-0.0 -28,-0.2 0, 0.0 -0.521 360.0 360.0 -87.3 163.9 49.4 15.9 34.5 37 41 A L 0 0 183 -2,-0.2 -1,-0.1 0, 0.0 -29,-0.0 0.849 360.0 360.0-105.8 360.0 46.9 13.6 36.2 38 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 39 56 A L 0 0 66 0, 0.0 2,-0.1 0, 0.0 286,-0.1 0.000 360.0 360.0 360.0 31.6 37.5 8.9 23.1 40 57 A T - 0 0 57 1,-0.1 3,-0.1 12,-0.0 5,-0.1 -0.245 360.0-179.5 -61.6 128.9 40.8 8.6 25.0 41 58 A A + 0 0 46 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.911 64.8 3.6 -83.5 -54.9 40.9 7.6 28.6 42 59 A K S S- 0 0 128 2,-0.2 13,-0.4 1,-0.0 -1,-0.2 -0.849 84.5 -51.0-136.2 160.6 44.7 7.8 29.4 43 60 A V S S+ 0 0 30 -2,-0.3 -28,-0.1 11,-0.1 -27,-0.1 -0.426 88.5 68.9 -61.1 147.3 48.2 8.5 28.2 44 61 A P + 0 0 3 0, 0.0 11,-0.7 0, 0.0 2,-0.4 0.472 60.0 167.8 -85.5 151.8 49.7 7.7 25.8 45 62 A V E -AC 6 54A 16 -39,-1.0 -39,-2.8 9,-0.2 2,-0.5 -0.987 18.7-156.3-122.9 135.6 47.8 9.6 23.0 46 63 A L E -AC 5 53A 1 7,-3.3 7,-2.2 -2,-0.4 2,-0.5 -0.967 3.7-161.9-112.4 121.8 49.3 9.9 19.5 47 64 A E E +AC 4 52A 58 -43,-3.0 -43,-3.0 -2,-0.5 2,-0.4 -0.893 9.3 179.7-100.8 130.5 48.2 12.7 17.4 48 65 A H E > -AC 3 51A 22 3,-3.4 3,-2.1 -2,-0.5 -45,-0.2 -0.926 63.4 -61.6-129.2 103.4 48.8 12.3 13.7 49 66 A N T 3 S- 0 0 86 -47,-1.7 -1,-0.1 -2,-0.4 -45,-0.0 -0.360 122.7 -10.0 52.8-119.0 47.5 15.4 11.8 50 67 A D T 3 S+ 0 0 169 -2,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.312 122.2 88.2 -90.3 11.6 43.8 15.5 12.4 51 68 A F E < -C 48 0A 14 -3,-2.1 -3,-3.4 2,-0.0 2,-0.4 -0.941 54.5-169.4-121.1 125.5 43.6 12.1 14.0 52 69 A A E -C 47 0A 36 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.939 10.7-179.3-117.5 138.1 44.2 11.3 17.7 53 70 A L E -C 46 0A 0 -7,-2.2 -7,-3.3 -2,-0.4 2,-0.2 -0.995 7.5-169.4-143.9 135.6 44.6 7.8 19.0 54 71 A S E +C 45 0A 0 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.617 47.1 69.5-119.5-175.3 45.1 6.1 22.4 55 72 A E S > S- 0 0 26 -11,-0.7 4,-2.7 -13,-0.4 3,-0.3 0.819 70.1-123.4 67.0 114.2 46.0 2.6 23.8 56 73 A S H > S+ 0 0 11 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.856 107.8 50.3 -56.8 -43.0 49.6 1.6 23.0 57 74 A S H > S+ 0 0 37 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.902 113.9 47.0 -63.2 -38.9 48.9 -1.7 21.2 58 75 A A H > S+ 0 0 0 -3,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.928 112.7 49.4 -63.7 -47.7 46.5 0.2 19.0 59 76 A I H X S+ 0 0 0 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.927 112.2 47.6 -60.4 -45.9 48.9 3.0 18.4 60 77 A L H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 3,-0.3 0.941 110.5 51.0 -59.4 -50.3 51.7 0.6 17.5 61 78 A E H X S+ 0 0 11 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.885 109.8 52.1 -53.5 -40.4 49.5 -1.4 15.1 62 79 A Y H X S+ 0 0 2 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.859 108.3 50.4 -66.5 -36.7 48.6 1.9 13.5 63 80 A L H X S+ 0 0 0 -4,-1.8 4,-1.7 -3,-0.3 -2,-0.2 0.865 108.6 51.6 -70.1 -38.2 52.3 2.8 13.0 64 81 A E H < S+ 0 0 28 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.904 110.5 48.7 -64.3 -42.4 53.1 -0.6 11.4 65 82 A E H < S+ 0 0 55 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.888 112.7 48.0 -64.4 -39.5 50.2 -0.1 9.0 66 83 A L H < S+ 0 0 48 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.788 128.0 25.1 -69.7 -31.0 51.4 3.4 8.1 67 84 A Y >< + 0 0 89 -4,-1.7 3,-1.1 -5,-0.1 -1,-0.3 -0.636 69.8 168.0-139.3 79.6 55.0 2.3 7.7 68 85 A P T 3 + 0 0 81 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.540 68.9 64.0 -74.4 -11.9 55.1 -1.4 6.7 69 86 A D T 3 S+ 0 0 159 1,-0.2 -5,-0.1 2,-0.0 -2,-0.0 0.324 97.0 55.6-104.5 12.0 58.8 -1.6 5.7 70 87 A T S < S- 0 0 64 -3,-1.1 -1,-0.2 -6,-0.2 -3,-0.1 -0.522 81.2-175.4-129.8 65.1 60.2 -0.8 9.1 71 88 A A - 0 0 58 -3,-0.4 4,-0.1 1,-0.1 -2,-0.0 -0.296 24.1-170.1 -66.8 141.4 58.5 -3.5 11.1 72 89 A I S S+ 0 0 5 2,-0.1 75,-2.5 -12,-0.1 76,-0.4 0.085 74.5 67.9-117.0 18.2 58.9 -3.6 14.9 73 90 A Y S S- 0 0 11 73,-0.2 7,-0.1 74,-0.1 6,-0.0 -0.914 102.8 -84.7-124.4 157.0 57.2 -7.0 15.1 74 91 A P - 0 0 14 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.164 31.9-132.5 -60.0 156.8 58.8 -10.3 13.7 75 92 A K S S+ 0 0 185 -4,-0.1 2,-0.1 4,-0.1 -3,-0.0 0.852 81.1 89.9 -84.6 -34.7 58.2 -10.9 10.0 76 93 A D S > S- 0 0 95 1,-0.1 4,-2.6 2,-0.0 5,-0.2 -0.416 80.9-131.4 -59.3 134.1 57.1 -14.6 10.2 77 94 A I H > S+ 0 0 44 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.828 104.4 46.5 -60.9 -33.4 53.3 -14.6 10.7 78 95 A Q H > S+ 0 0 77 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.888 111.4 49.5 -79.8 -36.5 53.4 -17.1 13.7 79 96 A A H > S+ 0 0 22 2,-0.2 4,-3.1 1,-0.2 -2,-0.2 0.900 110.8 52.2 -64.6 -40.3 56.2 -15.2 15.5 80 97 A R H X S+ 0 0 50 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.889 109.7 48.3 -61.3 -41.5 54.2 -12.0 15.0 81 98 A A H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.946 112.2 48.9 -63.1 -46.9 51.2 -13.6 16.5 82 99 A R H X S+ 0 0 62 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.925 110.4 52.0 -58.9 -43.8 53.3 -14.9 19.4 83 100 A A H X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.932 109.6 48.0 -58.0 -46.6 54.7 -11.4 19.8 84 101 A R H X S+ 0 0 21 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.853 111.0 53.6 -61.4 -33.1 51.2 -9.9 20.0 85 102 A Q H X S+ 0 0 28 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.942 109.3 44.8 -67.6 -48.4 50.3 -12.6 22.5 86 103 A I H X S+ 0 0 5 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.921 114.4 51.4 -60.7 -45.2 53.2 -11.8 24.9 87 104 A Q H X S+ 0 0 13 -4,-2.5 4,-1.7 -5,-0.2 -1,-0.2 0.877 111.2 46.4 -55.3 -43.9 52.4 -8.1 24.5 88 105 A A H X S+ 0 0 13 -4,-2.1 4,-2.1 2,-0.2 5,-0.3 0.927 113.3 50.4 -68.7 -39.4 48.7 -8.6 25.3 89 106 A W H X S+ 0 0 16 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.910 109.1 49.3 -65.1 -47.5 49.7 -10.8 28.3 90 107 A L H < S+ 0 0 10 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.859 113.3 49.5 -56.9 -39.3 52.2 -8.2 29.7 91 108 A R H < S+ 0 0 65 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.894 127.1 18.9 -68.0 -40.4 49.5 -5.5 29.4 92 109 A S H < S+ 0 0 15 -4,-2.1 3,-0.2 -5,-0.1 -3,-0.2 0.706 116.2 55.3-112.7 -29.8 46.6 -7.4 31.1 93 110 A D S < S+ 0 0 29 -4,-2.7 5,-0.1 -5,-0.3 29,-0.0 -0.250 81.5 59.8 -90.7-171.0 48.0 -10.2 33.2 94 111 A L > + 0 0 1 -2,-0.1 4,-2.2 3,-0.1 3,-0.3 0.795 62.3 158.8 60.9 29.8 50.6 -10.0 36.0 95 112 A V H > + 0 0 82 1,-0.2 4,-2.4 -3,-0.2 5,-0.2 0.873 67.5 51.5 -52.5 -45.3 48.2 -7.6 37.8 96 113 A A H > S+ 0 0 19 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.915 110.4 49.9 -61.0 -41.3 49.8 -8.2 41.2 97 114 A L H > S+ 0 0 0 -3,-0.3 4,-1.7 21,-0.2 -2,-0.2 0.926 111.8 45.7 -63.1 -49.6 53.3 -7.5 39.8 98 115 A R H < S+ 0 0 44 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.897 117.1 46.4 -61.1 -40.5 52.3 -4.2 38.1 99 116 A T H < S+ 0 0 100 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.910 118.5 39.1 -68.2 -42.8 50.4 -3.1 41.2 100 117 A E H < S+ 0 0 45 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.584 125.1 37.5 -89.7 -12.9 53.1 -4.0 43.8 101 118 A R S < S- 0 0 5 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.1 -0.562 79.1-179.9-136.5 71.4 56.0 -2.9 41.6 102 119 A P > - 0 0 26 0, 0.0 3,-2.3 0, 0.0 4,-0.4 -0.216 49.1 -96.0 -68.8 165.7 54.9 0.3 39.8 103 120 A T T >> S+ 0 0 9 1,-0.3 4,-2.1 -91,-0.2 3,-0.7 0.659 116.6 82.6 -61.8 -14.7 57.4 2.0 37.5 104 121 A D H 3>>S+ 0 0 57 1,-0.2 4,-2.8 2,-0.2 5,-1.6 0.836 85.4 58.5 -48.8 -38.1 58.3 4.3 40.4 105 122 A V H <45S+ 0 0 1 -3,-2.3 -1,-0.2 3,-0.2 -2,-0.2 0.832 108.3 44.5 -68.5 -29.5 60.6 1.5 41.6 106 123 A I H <45S+ 0 0 20 -3,-0.7 -2,-0.2 -4,-0.4 -1,-0.2 0.873 127.7 26.1 -76.5 -39.8 62.5 1.7 38.3 107 124 A F H <5S+ 0 0 35 -4,-2.1 -2,-0.2 2,-0.1 -3,-0.2 0.633 133.2 17.8-105.4 -17.5 62.8 5.4 38.1 108 125 A I T <5S- 0 0 41 -4,-2.8 -3,-0.2 -5,-0.3 -4,-0.1 0.729 114.2 -38.1-123.0 -62.5 62.6 6.8 41.6 109 126 A Q < - 0 0 57 -5,-1.6 -1,-0.2 451,-0.0 -2,-0.1 -0.958 58.7 -93.9-169.1 151.2 63.3 4.4 44.5 110 127 A P - 0 0 14 0, 0.0 2,-0.4 0, 0.0 52,-0.1 -0.155 36.5-116.4 -66.6 162.6 62.6 0.8 45.5 111 128 A K - 0 0 94 1,-0.1 -11,-0.0 2,-0.1 -6,-0.0 -0.883 11.4-149.7 -99.5 137.7 59.6 -0.3 47.6 112 129 A S + 0 0 104 -2,-0.4 -1,-0.1 2,-0.1 451,-0.0 0.886 67.8 101.2 -70.6 -40.8 60.3 -1.9 51.0 113 130 A T S S- 0 0 91 1,-0.1 -2,-0.1 -13,-0.0 3,-0.1 -0.167 73.2-127.0 -52.1 128.8 57.2 -4.1 50.9 114 131 A P - 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0 0 56 -2,-0.8 4,-0.1 -3,-0.4 -7,-0.0 -0.378 26.5-173.8 -77.7 143.8 37.5 -8.8 7.5 268 89 B I + 0 0 5 -12,-0.1 75,-2.1 -2,-0.1 76,-0.4 0.093 69.6 72.9-121.1 16.9 36.0 -8.1 10.9 269 90 B Y S S- 0 0 13 73,-0.2 7,-0.1 74,-0.1 72,-0.0 -0.951 98.7 -86.1-123.7 148.8 37.7 -4.8 11.4 270 91 B P - 0 0 18 0, 0.0 6,-0.1 0, 0.0 -2,-0.1 -0.147 29.7-130.9 -51.2 146.1 36.8 -1.6 9.5 271 92 B K S S+ 0 0 176 -4,-0.1 2,-0.2 4,-0.1 -3,-0.0 0.910 85.4 84.6 -65.0 -48.7 38.4 -1.1 6.1 272 93 B D S > S- 0 0 93 1,-0.1 4,-2.8 2,-0.0 5,-0.2 -0.396 79.3-135.7 -62.2 130.0 39.5 2.5 6.7 273 94 B I H > S+ 0 0 47 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.826 102.6 45.3 -60.3 -36.9 42.9 2.7 8.6 274 95 B Q H > S+ 0 0 73 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.891 113.9 49.5 -75.0 -39.0 41.9 5.3 11.1 275 96 B A H > S+ 0 0 26 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.884 110.7 51.0 -64.2 -40.1 38.5 3.6 11.8 276 97 B R H X S+ 0 0 45 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.886 108.6 51.8 -63.5 -39.6 40.4 0.3 12.3 277 98 B A H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.907 109.8 48.0 -64.7 -42.9 42.8 2.0 14.7 278 99 B R H X S+ 0 0 43 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.881 110.1 54.4 -63.6 -36.8 39.9 3.4 16.7 279 100 B A H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.964 109.4 45.7 -59.3 -51.1 38.4 -0.1 16.6 280 101 B R H X S+ 0 0 17 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.879 112.8 53.6 -60.7 -36.5 41.7 -1.6 18.1 281 102 B Q H X S+ 0 0 2 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.956 109.5 44.2 -59.6 -53.5 41.6 1.2 20.6 282 103 B I H X S+ 0 0 2 -4,-2.8 4,-2.7 1,-0.3 5,-0.2 0.925 113.9 52.5 -63.5 -40.7 38.1 0.6 21.9 283 104 B Q H X S+ 0 0 14 -4,-2.6 4,-1.1 -5,-0.2 -1,-0.3 0.860 111.5 45.7 -58.8 -38.1 38.9 -3.1 22.0 284 105 B A H X S+ 0 0 15 -4,-1.8 4,-1.7 2,-0.2 5,-0.2 0.900 112.3 51.0 -75.7 -39.0 42.1 -2.5 24.1 285 106 B W H X S+ 0 0 9 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.906 108.6 50.4 -63.3 -45.3 40.3 -0.2 26.4 286 107 B L H < S+ 0 0 9 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.800 110.2 53.1 -65.6 -27.4 37.4 -2.7 27.0 287 108 B R H < S+ 0 0 48 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.908 125.7 18.1 -70.6 -39.7 40.0 -5.3 27.8 288 109 B S H < S+ 0 0 17 -4,-1.7 -2,-0.2 -3,-0.1 3,-0.2 0.771 116.4 54.6-109.9 -34.2 42.0 -3.3 30.4 289 110 B D S < S+ 0 0 26 -4,-2.9 5,-0.2 -5,-0.2 29,-0.0 0.121 77.7 64.6 -85.7-155.0 39.9 -0.5 31.8 290 111 B L > + 0 0 0 1,-0.1 4,-2.0 3,-0.1 3,-0.4 0.762 63.0 158.7 47.0 33.5 36.4 -0.6 33.3 291 112 B V H > + 0 0 81 1,-0.3 4,-1.3 2,-0.2 5,-0.2 0.857 64.6 51.4 -59.7 -43.3 38.0 -2.7 36.1 292 113 B A H > S+ 0 0 19 1,-0.2 4,-2.4 22,-0.2 -1,-0.3 0.907 111.4 50.0 -57.3 -41.7 35.3 -2.0 38.7 293 114 B L H > S+ 0 0 0 -3,-0.4 4,-2.3 1,-0.2 -2,-0.2 0.890 107.6 51.0 -69.0 -41.8 32.6 -3.1 36.3 294 115 B R H < S+ 0 0 51 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.751 115.7 43.6 -68.6 -22.5 34.2 -6.4 35.2 295 116 B T H < S+ 0 0 103 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.878 119.7 39.1 -87.9 -41.5 34.7 -7.4 38.8 296 117 B E H < S+ 0 0 46 -4,-2.4 -2,-0.2 1,-0.3 -3,-0.2 0.691 126.2 36.8 -84.9 -21.5 31.3 -6.4 40.1 297 118 B R S < S+ 0 0 3 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.1 -0.541 80.1 177.0-127.1 69.5 29.4 -7.5 37.0 298 119 B P > - 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0 0 99 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.161 32.8 -83.8 -69.1 160.9 73.5 -8.3 52.1 513 132 C L - 0 0 22 4,-0.1 -18,-0.1 1,-0.1 5,-0.0 -0.471 47.6-131.6 -62.2 130.7 75.5 -5.8 54.0 514 133 C S > - 0 0 49 -2,-0.2 4,-2.7 -20,-0.1 5,-0.2 -0.101 33.7 -90.7 -70.0-179.6 78.3 -7.5 56.0 515 134 C E H > S+ 0 0 134 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.901 134.7 43.9 -65.1 -40.8 78.8 -6.7 59.6 516 135 C E H > S+ 0 0 111 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.871 110.8 57.1 -66.2 -39.0 81.2 -4.0 58.7 517 136 C G H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.899 106.6 48.2 -57.9 -43.5 78.7 -2.9 56.0 518 137 C K H X S+ 0 0 121 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.917 110.5 51.3 -64.6 -42.6 76.0 -2.5 58.6 519 138 C K H X S+ 0 0 111 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.906 108.6 50.5 -64.8 -42.8 78.3 -0.5 60.9 520 139 C A H X S+ 0 0 8 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.939 111.9 48.1 -56.9 -47.9 79.3 1.9 58.1 521 140 C A H X S+ 0 0 5 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.920 111.1 50.2 -59.2 -46.1 75.7 2.5 57.2 522 141 C E H X S+ 0 0 117 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.872 109.2 51.3 -62.7 -39.7 74.7 3.1 60.8 523 142 C K H X S+ 0 0 89 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.920 109.8 50.3 -64.1 -45.7 77.6 5.6 61.2 524 143 C L H X S+ 0 0 0 -4,-2.3 4,-3.3 2,-0.2 5,-0.3 0.945 109.7 50.5 -53.0 -52.7 76.4 7.4 58.1 525 144 C F H X S+ 0 0 21 -4,-2.8 4,-3.2 1,-0.2 5,-0.3 0.904 111.3 49.3 -55.1 -44.1 72.8 7.6 59.5 526 145 C F H X S+ 0 0 119 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.946 115.1 41.4 -61.2 -52.7 74.1 9.0 62.8 527 146 C V H X S+ 0 0 31 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.883 118.2 47.3 -66.5 -39.8 76.2 11.7 61.2 528 147 C A H X S+ 0 0 1 -4,-3.3 4,-2.0 -5,-0.3 5,-0.2 0.963 113.8 45.8 -67.4 -49.4 73.5 12.5 58.7 529 148 C E H X S+ 0 0 79 -4,-3.2 4,-1.5 -5,-0.3 -2,-0.2 0.893 113.7 50.6 -61.2 -36.4 70.7 12.6 61.2 530 149 C K H < S+ 0 0 145 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.857 113.3 45.2 -68.2 -34.2 72.8 14.7 63.5 531 150 C L H < S+ 0 0 38 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.783 114.1 47.4 -80.8 -26.5 73.7 17.2 60.8 532 151 C L H X S+ 0 0 2 -4,-2.0 4,-1.0 -5,-0.1 -2,-0.2 0.748 84.6 156.2 -90.2 -28.6 70.2 17.6 59.3 533 152 C A T < + 0 0 71 -4,-1.5 -3,-0.0 1,-0.2 -4,-0.0 -0.092 51.4 33.7 -41.3 138.1 68.1 18.1 62.5 534 153 C S T 4 S- 0 0 111 2,-0.1 -1,-0.2 0, 0.0 -4,-0.0 0.127 122.3 -69.6-117.0 109.2 65.6 19.4 62.7 535 154 C D T 4 S+ 0 0 136 1,-0.2 2,-0.2 2,-0.0 -2,-0.2 0.958 77.1 169.5 54.7 55.8 63.8 18.7 59.4 536 155 C A < - 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0 0 31 -5,-1.3 2,-0.3 -6,-0.2 -1,-0.2 -0.106 61.5 -86.6 -65.4 161.6 68.6 -1.4 52.2 563 182 C A + 0 0 88 -451,-0.0 2,-0.3 0, 0.0 -1,-0.1 -0.539 52.4 166.8 -75.9 127.6 66.7 0.2 55.1 564 183 C V - 0 0 12 -2,-0.3 5,-0.1 -3,-0.1 -10,-0.0 -0.999 39.5-103.0-139.4 140.8 66.8 4.0 55.4 565 184 C S > - 0 0 39 -2,-0.3 4,-2.4 1,-0.1 3,-0.2 -0.209 27.7-121.9 -59.0 151.3 64.7 6.3 57.5 566 185 C E H > S+ 0 0 128 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.899 113.9 58.2 -59.5 -39.5 62.0 8.2 55.7 567 186 C R H > S+ 0 0 59 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.848 110.7 40.9 -58.1 -40.8 63.6 11.4 56.9 568 187 C L H > S+ 0 0 0 -3,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.801 113.6 52.8 -80.2 -33.8 66.9 10.5 55.1 569 188 C K H X S+ 0 0 16 -4,-2.4 4,-3.1 2,-0.2 5,-0.3 0.937 109.8 49.8 -63.2 -46.0 65.1 9.1 52.0 570 189 C N H X S+ 0 0 97 -4,-3.2 4,-1.8 1,-0.2 -2,-0.2 0.928 112.1 48.1 -59.9 -47.2 63.2 12.4 51.8 571 190 C Y H X S+ 0 0 2 -4,-1.7 4,-2.1 -5,-0.2 -1,-0.2 0.956 116.1 42.2 -52.5 -55.5 66.5 14.4 52.1 572 191 C A H X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.894 112.3 52.1 -68.3 -39.4 68.3 12.3 49.5 573 192 C L H X S+ 0 0 41 -4,-3.1 4,-0.9 1,-0.2 -1,-0.2 0.879 110.8 50.3 -63.6 -35.3 65.5 12.1 47.0 574 193 C Q H >< S+ 0 0 84 -4,-1.8 3,-0.6 -5,-0.3 4,-0.3 0.902 107.7 50.9 -72.7 -40.9 65.1 15.8 47.1 575 194 C Q H >< S+ 0 0 4 -4,-2.1 3,-0.7 1,-0.2 6,-0.2 0.765 105.5 58.9 -62.5 -28.8 68.8 16.5 46.5 576 195 C W H 3< S+ 0 0 23 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.770 97.4 60.6 -71.2 -27.1 68.6 14.2 43.5 577 196 C Q T << S+ 0 0 90 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.537 75.8 119.2 -78.8 -6.9 65.9 16.4 41.9 578 197 C R S <> S- 0 0 72 -3,-0.7 4,-2.7 -4,-0.3 3,-0.5 -0.394 73.9-125.5 -60.7 134.9 68.4 19.3 41.9 579 198 C P H > S+ 0 0 70 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.869 108.1 56.1 -52.0 -43.1 68.9 20.4 38.2 580 199 C S H > S+ 0 0 6 2,-0.2 4,-1.0 1,-0.2 -160,-0.1 0.915 113.0 41.1 -54.4 -47.4 72.7 20.1 38.4 581 200 C V H >> S+ 0 0 1 -3,-0.5 4,-2.0 -6,-0.2 3,-0.8 0.929 110.3 57.5 -65.8 -49.5 72.4 16.4 39.5 582 201 C Q H 3X S+ 0 0 4 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.802 101.5 58.2 -52.4 -31.4 69.5 15.8 37.0 583 202 C K H 3X S+ 0 0 93 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.880 104.1 50.6 -69.3 -35.1 72.0 16.9 34.2 584 203 C W H < S+ 0 0 10 -4,-1.9 3,-1.8 1,-0.2 -1,-0.2 0.962 110.6 55.7 -63.5 -50.8 70.6 12.7 31.5 587 206 C L H >< S+ 0 0 35 -4,-2.3 3,-2.6 1,-0.3 -2,-0.2 0.855 96.9 62.6 -53.3 -43.4 74.3 12.8 30.4 588 207 C R H 3< S+ 0 0 39 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.829 102.5 52.7 -51.5 -32.5 74.9 9.2 31.5 589 208 C H T << 0 0 34 -3,-1.8 -1,-0.3 -4,-0.6 -401,-0.2 0.382 360.0 360.0 -91.0 5.7 72.3 8.1 28.9 590 209 C K < 0 0 206 -3,-2.6 -2,-0.2 -4,-0.2 -1,-0.1 0.840 360.0 360.0 -95.8 360.0 74.0 10.0 26.1