==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 05-JUL-12 3VUR . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE SIGMA; . SOURCE 2 ORGANISM_SCIENTIFIC: BOMBYX MORI; . AUTHOR K.YAMAMOTO,A.HIGASHIURA,A.NAKAGAWA,M.SUZUKI . 203 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10837.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 149 73.4 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 . 10 4.9 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 . 0 0.0 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 . 9 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 46.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 2 0 0 1 0 2 0 1 0 0 2 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 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 . 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 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 P 0 0 74 0, 0.0 2,-0.7 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 156.2 -30.5 41.8 19.9 2 2 A N - 0 0 92 26,-0.0 54,-2.8 2,-0.0 2,-0.4 -0.834 360.0-172.1 -88.1 114.5 -26.8 42.2 20.8 3 3 A V E +A 55 0A 8 -2,-0.7 26,-2.3 24,-0.4 2,-0.4 -0.928 16.3 175.8-122.3 131.0 -25.1 39.2 19.3 4 4 A K E -Ab 54 29A 55 50,-2.3 50,-3.3 -2,-0.4 2,-0.5 -0.994 12.4-158.0-129.2 136.7 -21.6 37.9 19.7 5 5 A F E -Ab 53 30A 0 24,-3.1 26,-2.7 -2,-0.4 2,-0.5 -0.981 5.5-165.0-119.5 128.3 -20.2 34.6 18.3 6 6 A Y E +Ab 52 31A 33 46,-3.0 46,-2.2 -2,-0.5 2,-0.3 -0.957 29.1 124.7-114.9 121.8 -17.1 33.0 19.7 7 7 A Y E - b 0 32A 16 24,-1.8 26,-2.5 -2,-0.5 -2,-0.0 -0.940 59.8 -76.9-157.8 172.2 -15.2 30.2 17.9 8 8 A F - 0 0 47 -2,-0.3 2,-2.2 24,-0.2 26,-0.2 -0.284 56.7 -93.7 -66.9 165.6 -11.7 29.4 16.7 9 9 A P S S+ 0 0 58 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.477 99.5 81.6 -85.1 72.9 -10.4 31.1 13.5 10 10 A V S S- 0 0 28 -2,-2.2 4,-0.1 1,-0.1 190,-0.0 -0.948 77.8-126.7-161.8 163.2 -11.5 28.2 11.3 11 11 A K >> + 0 0 35 -2,-0.3 4,-2.3 3,-0.1 3,-1.7 0.940 69.0 113.6 -82.9 -63.5 -14.8 27.1 9.7 12 12 A A T 34 S- 0 0 7 191,-2.8 4,-0.2 1,-0.3 149,-0.1 0.066 96.9 -13.4 32.0-113.6 -15.0 23.5 10.9 13 13 A L T 34 S+ 0 0 55 1,-0.1 -1,-0.3 2,-0.1 4,-0.2 0.543 136.6 53.5 -92.4 -11.4 -18.1 23.3 13.3 14 14 A G T X> S+ 0 0 0 -3,-1.7 4,-1.4 143,-0.1 3,-1.3 0.697 83.3 80.1 -99.0 -22.0 -18.8 27.0 13.8 15 15 A E H 3X S+ 0 0 13 -4,-2.3 4,-2.8 1,-0.3 5,-0.2 0.845 84.6 64.3 -61.2 -34.1 -19.1 28.4 10.3 16 16 A S H 3> S+ 0 0 7 -4,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.847 102.9 49.1 -57.9 -35.7 -22.7 27.1 9.9 17 17 A Q H <> S+ 0 0 0 -3,-1.3 4,-2.6 2,-0.2 -1,-0.2 0.898 109.9 50.4 -70.4 -40.9 -23.7 29.4 12.7 18 18 A R H X S+ 0 0 0 -4,-1.4 4,-2.2 1,-0.2 -2,-0.2 0.929 111.9 48.4 -59.4 -46.5 -22.0 32.4 11.1 19 19 A L H X S+ 0 0 8 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.870 111.2 50.1 -61.8 -40.7 -23.7 31.6 7.8 20 20 A L H X S+ 0 0 0 -4,-1.8 4,-2.4 -5,-0.2 -2,-0.2 0.920 108.9 50.8 -67.1 -44.3 -27.1 31.3 9.5 21 21 A L H <>S+ 0 0 2 -4,-2.6 5,-2.5 2,-0.2 4,-0.3 0.925 111.2 50.0 -58.6 -41.1 -26.7 34.7 11.3 22 22 A A H ><5S+ 0 0 12 -4,-2.2 3,-1.7 1,-0.2 -2,-0.2 0.942 109.1 52.1 -61.3 -46.7 -25.8 36.2 7.9 23 23 A Y H 3<5S+ 0 0 72 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.906 108.7 49.6 -54.7 -44.3 -28.9 34.7 6.4 24 24 A G T 3<5S- 0 0 34 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.435 113.6-117.3 -81.5 3.1 -31.1 36.1 9.1 25 25 A G T < 5 + 0 0 41 -3,-1.7 2,-0.7 -4,-0.3 -3,-0.2 0.792 60.1 156.5 69.3 27.5 -29.6 39.6 8.6 26 26 A Q < - 0 0 28 -5,-2.5 -1,-0.2 -6,-0.2 2,-0.1 -0.804 39.1-139.3 -93.4 114.4 -28.3 39.6 12.2 27 27 A E + 0 0 128 -2,-0.7 -24,-0.4 -3,-0.1 2,-0.3 -0.464 34.9 171.4 -61.5 137.1 -25.4 41.9 12.9 28 28 A F - 0 0 43 -2,-0.1 2,-0.7 -26,-0.1 -24,-0.2 -0.997 42.4-113.5-152.4 150.4 -22.9 40.1 15.1 29 29 A E E -b 4 0A 98 -26,-2.3 -24,-3.1 -2,-0.3 2,-1.2 -0.797 30.8-152.3 -80.1 113.7 -19.5 40.4 16.6 30 30 A D E -b 5 0A 47 -2,-0.7 2,-0.9 -26,-0.2 -24,-0.2 -0.746 15.5-170.3 -92.7 88.8 -17.5 37.5 14.9 31 31 A N E -b 6 0A 44 -26,-2.7 -24,-1.8 -2,-1.2 2,-0.9 -0.748 6.5-167.3 -89.9 103.6 -14.9 36.9 17.7 32 32 A R E -b 7 0A 52 -2,-0.9 2,-0.5 -26,-0.2 -24,-0.2 -0.813 10.6-159.7 -97.1 100.8 -12.3 34.5 16.3 33 33 A I - 0 0 27 -26,-2.5 5,-0.0 -2,-0.9 -2,-0.0 -0.729 10.1-135.0 -90.5 121.9 -10.4 33.4 19.4 34 34 A S > - 0 0 28 -2,-0.5 4,-2.1 -26,-0.2 3,-0.3 -0.264 22.6-111.3 -69.9 161.3 -6.9 31.9 18.7 35 35 A S T 4 S+ 0 0 81 1,-0.2 -1,-0.1 2,-0.2 -2,-0.0 0.872 119.1 55.7 -57.2 -36.0 -5.6 28.8 20.4 36 36 A E T 4 S+ 0 0 155 1,-0.2 -1,-0.2 2,-0.1 4,-0.1 0.867 115.1 35.7 -69.0 -36.7 -3.2 31.0 22.3 37 37 A N T >> S+ 0 0 110 -3,-0.3 3,-1.6 1,-0.2 4,-0.6 0.707 95.1 89.3 -89.9 -17.6 -5.9 33.2 23.8 38 38 A W H >X S+ 0 0 33 -4,-2.1 4,-2.3 1,-0.3 3,-1.3 0.810 73.2 67.5 -52.7 -41.1 -8.5 30.5 24.2 39 39 A P H 34 S+ 0 0 84 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.801 96.6 56.1 -58.4 -25.0 -7.5 29.4 27.8 40 40 A E H <4 S+ 0 0 118 -3,-1.6 -2,-0.2 1,-0.2 4,-0.1 0.845 115.4 36.8 -69.1 -33.8 -8.7 32.7 29.2 41 41 A F H X< S+ 0 0 13 -3,-1.3 3,-2.4 -4,-0.6 4,-0.3 0.795 96.2 84.0 -89.3 -31.5 -12.2 32.2 27.7 42 42 A K G >< S+ 0 0 101 -4,-2.3 3,-1.7 1,-0.3 6,-0.4 0.837 90.1 47.7 -43.5 -52.1 -12.6 28.5 28.2 43 43 A P G 3 S+ 0 0 108 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.627 105.9 61.9 -72.7 -5.1 -13.8 28.6 31.9 44 44 A K G < S+ 0 0 115 -3,-2.4 -2,-0.2 -4,-0.1 -3,-0.1 0.441 90.9 88.0 -92.8 0.5 -16.3 31.3 30.9 45 45 A T S < S- 0 0 13 -3,-1.7 3,-0.2 -4,-0.3 5,-0.1 -0.585 87.6-114.6 -99.8 160.8 -18.1 28.9 28.5 46 46 A P S S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 6,-0.0 0.865 109.4 10.2 -64.1 -34.2 -20.9 26.5 29.3 47 47 A F S S- 0 0 132 2,-0.3 3,-0.1 -5,-0.0 -5,-0.1 0.214 108.4 -96.8-130.5 12.7 -19.0 23.3 28.6 48 48 A G S S+ 0 0 25 -6,-0.4 2,-0.3 1,-0.3 -6,-0.1 0.777 94.9 89.4 75.0 25.4 -15.4 24.4 28.2 49 49 A Q - 0 0 109 -7,-0.1 -2,-0.3 2,-0.1 -1,-0.3 -0.928 67.0 -93.8-140.2 166.9 -15.6 24.5 24.4 50 50 A M S S+ 0 0 16 -2,-0.3 -43,-0.1 -3,-0.1 2,-0.1 -0.915 76.0 75.3-120.6 155.4 -16.5 26.7 21.4 51 51 A P + 0 0 8 0, 0.0 11,-0.7 0, 0.0 2,-0.4 0.290 58.0 167.6 -77.5 153.5 -18.7 27.6 19.5 52 52 A V E -AC 6 61A 0 -46,-2.2 -46,-3.0 9,-0.2 2,-0.4 -0.986 18.8-160.1-134.2 128.7 -20.6 29.8 21.9 53 53 A L E -AC 5 60A 0 7,-2.9 7,-2.7 -2,-0.4 2,-0.5 -0.896 7.6-158.5-103.3 133.4 -23.3 32.2 20.7 54 54 A E E -AC 4 59A 31 -50,-3.3 -50,-2.3 -2,-0.4 2,-0.5 -0.968 10.0-178.1-116.0 125.7 -24.2 35.1 23.0 55 55 A I E > S-AC 3 58A 24 3,-2.5 3,-2.3 -2,-0.5 -52,-0.2 -0.984 76.3 -22.8-124.3 114.0 -27.5 36.8 22.6 56 56 A D T 3 S- 0 0 103 -54,-2.8 -1,-0.1 -2,-0.5 -53,-0.1 0.898 129.1 -49.1 51.7 45.0 -28.2 39.8 25.0 57 57 A G T 3 S+ 0 0 52 -55,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.240 113.6 118.2 83.9 -12.6 -25.6 38.4 27.4 58 58 A K E < -C 55 0A 144 -3,-2.3 -3,-2.5 1,-0.0 2,-0.3 -0.729 57.7-133.9 -93.6 134.1 -27.0 34.8 27.4 59 59 A Q E -C 54 0A 79 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.691 17.2-171.5 -94.7 141.8 -24.8 32.0 26.2 60 60 A Y E -C 53 0A 67 -7,-2.7 -7,-2.9 -2,-0.3 2,-0.2 -0.995 13.0-178.5-127.2 121.5 -25.8 29.2 23.8 61 61 A A E +C 52 0A 20 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.661 39.9 67.9-117.0 171.7 -23.4 26.3 23.3 62 62 A Q > - 0 0 90 -11,-0.7 4,-2.4 -2,-0.2 3,-0.3 0.879 67.4-128.2 82.1 101.6 -23.3 23.1 21.1 63 63 A S H > S+ 0 0 24 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.816 103.6 44.0 -47.0 -50.8 -23.1 23.8 17.4 64 64 A T H > S+ 0 0 50 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.909 113.6 51.5 -67.7 -41.2 -26.0 21.7 16.1 65 65 A A H > S+ 0 0 45 -3,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.910 111.3 48.4 -61.3 -41.1 -28.3 22.9 18.9 66 66 A I H X S+ 0 0 2 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.930 110.6 50.8 -64.2 -45.3 -27.4 26.5 18.0 67 67 A C H X S+ 0 0 1 -4,-2.5 4,-2.7 -5,-0.2 -2,-0.2 0.901 110.5 48.7 -59.8 -41.7 -28.0 25.9 14.3 68 68 A R H X S+ 0 0 66 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.919 111.5 50.6 -65.2 -41.6 -31.4 24.4 14.9 69 69 A Y H X S+ 0 0 52 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.945 114.4 42.9 -58.6 -50.5 -32.4 27.3 17.2 70 70 A L H X S+ 0 0 3 -4,-2.7 4,-2.2 1,-0.2 6,-0.2 0.898 110.3 57.7 -64.4 -40.5 -31.3 29.9 14.5 71 71 A G H <>S+ 0 0 0 -4,-2.7 5,-3.1 -5,-0.3 6,-0.5 0.928 108.2 45.8 -54.3 -46.3 -33.0 27.8 11.8 72 72 A R H ><5S+ 0 0 141 -4,-2.4 3,-1.3 4,-0.2 -2,-0.2 0.936 111.9 51.9 -64.5 -44.9 -36.3 28.0 13.6 73 73 A K H 3<5S+ 0 0 134 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.842 114.8 42.9 -59.5 -33.1 -35.9 31.8 14.2 74 74 A Y T 3<5S- 0 0 50 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.272 117.0-106.6-103.7 10.0 -35.1 32.3 10.5 75 75 A G T < 5S+ 0 0 65 -3,-1.3 3,-0.3 -4,-0.3 -3,-0.2 0.726 87.4 115.8 79.2 21.6 -37.9 30.1 9.0 76 76 A L < + 0 0 8 -5,-3.1 74,-2.4 -6,-0.2 75,-0.3 0.062 51.5 80.7-109.9 20.5 -35.5 27.3 7.9 77 77 A A S S- 0 0 12 -6,-0.5 -1,-0.2 1,-0.4 3,-0.2 0.056 99.7-100.2-116.4 22.9 -36.8 24.5 10.2 78 78 A G - 0 0 34 -3,-0.3 -1,-0.4 1,-0.1 3,-0.1 -0.110 32.4 -88.0 84.2 175.8 -39.8 23.4 8.2 79 79 A A S S+ 0 0 87 -3,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.532 98.6 10.7-101.7 -10.8 -43.5 24.1 8.7 80 80 A N S > S- 0 0 78 -3,-0.2 4,-2.4 1,-0.0 5,-0.2 -0.913 89.6 -81.4-158.5 177.8 -44.5 21.3 11.1 81 81 A D H > S+ 0 0 137 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.786 122.5 53.3 -61.7 -34.2 -43.1 18.6 13.3 82 82 A E H > S+ 0 0 145 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.907 111.1 44.6 -71.4 -42.7 -42.6 16.1 10.4 83 83 A E H > S+ 0 0 56 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.915 113.1 51.1 -66.4 -42.8 -40.6 18.5 8.3 84 84 A A H X S+ 0 0 29 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.906 108.4 53.9 -61.4 -42.0 -38.5 19.6 11.3 85 85 A F H X S+ 0 0 110 -4,-2.1 4,-3.1 1,-0.2 -1,-0.2 0.906 104.0 54.6 -56.4 -46.8 -37.9 15.9 12.1 86 86 A E H X S+ 0 0 54 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.897 108.1 48.1 -60.9 -40.6 -36.6 15.3 8.6 87 87 A I H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 5,-0.2 0.950 113.1 48.6 -62.5 -46.0 -34.0 18.0 8.8 88 88 A D H X S+ 0 0 49 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.920 111.7 50.7 -56.0 -49.7 -32.9 16.7 12.2 89 89 A Q H X S+ 0 0 93 -4,-3.1 4,-1.8 2,-0.2 -1,-0.2 0.930 112.3 44.2 -55.2 -50.4 -32.6 13.2 10.8 90 90 A N H X S+ 0 0 15 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.861 112.3 51.9 -72.5 -31.5 -30.5 14.1 7.8 91 91 A V H X S+ 0 0 6 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.879 106.0 55.5 -68.1 -36.0 -28.2 16.3 9.8 92 92 A E H X S+ 0 0 137 -4,-2.3 4,-1.5 -5,-0.2 -2,-0.2 0.888 105.9 52.7 -64.2 -35.2 -27.7 13.4 12.3 93 93 A F H X S+ 0 0 35 -4,-1.8 4,-1.8 2,-0.2 3,-0.5 0.945 106.3 52.3 -63.1 -46.0 -26.6 11.3 9.3 94 94 A L H X S+ 0 0 2 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.902 105.3 56.5 -56.0 -38.7 -24.1 14.1 8.4 95 95 A N H X S+ 0 0 66 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.855 101.3 55.7 -63.4 -34.5 -22.8 13.8 11.9 96 96 A D H X S+ 0 0 83 -4,-1.5 4,-2.0 -3,-0.5 -1,-0.2 0.906 108.7 48.0 -63.0 -39.0 -22.1 10.1 11.5 97 97 A I H X S+ 0 0 3 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.952 113.7 47.0 -63.9 -48.6 -20.0 10.9 8.5 98 98 A R H X S+ 0 0 51 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.928 111.8 49.5 -59.3 -46.1 -18.1 13.6 10.3 99 99 A A H X S+ 0 0 38 -4,-2.9 4,-1.3 1,-0.2 -1,-0.2 0.875 111.8 49.6 -63.2 -37.2 -17.5 11.4 13.4 100 100 A S H X S+ 0 0 8 -4,-2.0 4,-0.8 -5,-0.2 3,-0.5 0.955 112.2 45.9 -67.1 -49.1 -16.2 8.6 11.3 101 101 A A H >X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 3,-0.9 0.880 109.1 56.9 -61.1 -37.9 -13.8 10.8 9.4 102 102 A A H 3X S+ 0 0 14 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.828 95.8 64.4 -64.6 -29.9 -12.7 12.4 12.6 103 103 A S H 3< S+ 0 0 60 -4,-1.3 -1,-0.2 -3,-0.5 -2,-0.2 0.788 113.0 34.8 -65.7 -26.4 -11.7 9.0 14.0 104 104 A V H X< S+ 0 0 1 -3,-0.9 3,-1.7 -4,-0.8 -2,-0.2 0.901 115.9 53.5 -85.0 -52.5 -9.1 8.8 11.3 105 105 A H H 3< S+ 0 0 56 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.836 112.3 42.8 -56.1 -41.5 -8.1 12.5 11.1 106 106 A Y T 3< S+ 0 0 134 -4,-2.3 2,-0.4 -5,-0.2 -1,-0.3 0.403 81.5 120.5 -93.7 5.1 -7.3 12.9 14.8 107 107 A E < - 0 0 52 -3,-1.7 6,-0.1 -5,-0.2 -3,-0.0 -0.540 45.3-165.2 -70.7 125.2 -5.4 9.6 15.2 108 108 A K + 0 0 195 -2,-0.4 2,-0.7 1,-0.0 -1,-0.2 0.777 69.0 76.8 -87.5 -29.0 -1.9 10.4 16.4 109 109 A D > - 0 0 83 1,-0.2 4,-2.8 2,-0.0 5,-0.2 -0.771 69.6-156.0 -84.2 116.1 -0.3 7.0 15.7 110 110 A E H > S+ 0 0 128 -2,-0.7 4,-2.1 1,-0.2 -1,-0.2 0.792 91.3 53.2 -67.6 -29.6 0.2 6.8 11.9 111 111 A A H > S+ 0 0 61 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.929 113.7 43.3 -69.5 -43.2 0.2 3.0 11.8 112 112 A V H > S+ 0 0 46 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.908 111.8 54.5 -65.2 -43.5 -3.1 3.0 13.6 113 113 A K H X S+ 0 0 36 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.910 107.5 50.5 -57.5 -43.9 -4.4 5.8 11.4 114 114 A A H X S+ 0 0 60 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.880 110.9 48.3 -62.7 -39.3 -3.6 3.9 8.2 115 115 A K H X S+ 0 0 159 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.915 113.4 47.3 -69.0 -43.3 -5.4 0.8 9.5 116 116 A K H X S+ 0 0 77 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.905 111.4 50.6 -63.3 -44.6 -8.5 2.8 10.5 117 117 A K H X S+ 0 0 50 -4,-2.6 4,-2.6 -5,-0.2 -2,-0.2 0.944 111.0 48.2 -59.5 -48.3 -8.5 4.7 7.2 118 118 A A H X S+ 0 0 43 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.902 110.9 51.4 -62.3 -42.6 -8.3 1.4 5.2 119 119 A E H >X S+ 0 0 118 -4,-2.2 4,-1.9 1,-0.2 3,-0.5 0.935 112.4 45.2 -59.0 -46.8 -11.1 -0.1 7.2 120 120 A L H 3X>S+ 0 0 12 -4,-2.5 5,-2.6 1,-0.2 4,-2.1 0.873 106.8 59.6 -68.0 -34.4 -13.4 2.8 6.7 121 121 A E H 3<5S+ 0 0 72 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.799 116.1 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0.524 103.2 -88.5 61.5 9.4 -37.3 18.9 2.3 146 146 A G T 3 S+ 0 0 32 1,-0.2 -1,-0.3 -4,-0.1 2,-0.3 0.672 108.0 64.1 66.4 16.2 -36.2 19.6 -1.3 147 147 A K S < S- 0 0 110 -3,-1.6 -3,-0.5 -6,-0.0 -1,-0.2 -0.929 99.7 -50.9-158.4 176.7 -35.5 23.2 -0.4 148 148 A L + 0 0 41 -2,-0.3 2,-0.3 -3,-0.1 -6,-0.1 -0.355 62.1 155.6 -63.3 130.2 -33.3 25.5 1.7 149 149 A T >> - 0 0 2 -2,-0.1 3,-1.5 -72,-0.1 4,-0.7 -0.919 60.2 -94.4-143.7 172.1 -33.1 24.5 5.4 150 150 A W H 3> S+ 0 0 2 -74,-2.4 4,-1.9 -2,-0.3 3,-0.5 0.764 118.5 70.9 -62.2 -22.2 -30.7 24.9 8.3 151 151 A G H 3> S+ 0 0 0 -75,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.842 92.0 56.8 -61.7 -33.4 -29.3 21.5 7.3 152 152 A D H <> S+ 0 0 0 -3,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.823 104.9 52.0 -66.6 -31.6 -27.7 23.1 4.2 153 153 A F H X S+ 0 0 0 -4,-0.7 4,-2.4 -3,-0.5 -2,-0.2 0.895 107.7 50.6 -70.6 -42.3 -25.9 25.5 6.4 154 154 A V H X S+ 0 0 19 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.956 114.6 45.5 -54.6 -49.8 -24.5 22.7 8.6 155 155 A Y H X S+ 0 0 1 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.935 114.2 46.5 -61.8 -50.1 -23.3 21.0 5.4 156 156 A A H < S+ 0 0 19 -4,-2.5 4,-0.4 1,-0.2 3,-0.4 0.894 110.2 53.3 -65.1 -37.0 -21.8 24.1 3.8 157 157 A G H < S+ 0 0 1 -4,-2.4 4,-0.2 1,-0.2 -142,-0.2 0.878 119.4 31.7 -67.7 -36.7 -20.0 25.3 6.9 158 158 A M H X S+ 0 0 11 -4,-1.7 4,-3.1 -5,-0.2 5,-0.2 0.439 88.7 101.8 -98.1 -2.0 -18.2 22.0 7.5 159 159 A Y H X S+ 0 0 7 -4,-1.0 4,-2.7 -3,-0.4 5,-0.2 0.899 84.8 43.6 -58.8 -45.0 -17.7 20.7 3.9 160 160 A D H > S+ 0 0 69 -4,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.910 115.6 50.0 -67.8 -39.1 -14.1 21.7 3.5 161 161 A Y H > S+ 0 0 16 42,-0.4 4,-2.3 -4,-0.2 -2,-0.2 0.933 111.0 49.4 -60.1 -46.8 -13.2 20.4 7.0 162 162 A L H X S+ 0 0 6 -4,-3.1 4,-2.4 1,-0.2 -2,-0.2 0.925 109.9 50.7 -60.1 -46.2 -15.0 17.1 6.2 163 163 A K H X>S+ 0 0 24 -4,-2.7 5,-1.6 -5,-0.2 4,-1.1 0.881 108.8 52.5 -60.3 -37.9 -13.2 16.7 3.0 164 164 A A H <5S+ 0 0 38 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.918 111.0 46.2 -62.4 -44.6 -9.9 17.3 4.7 165 165 A M H <5S+ 0 0 1 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.849 113.4 49.1 -68.1 -34.2 -10.7 14.6 7.3 166 166 A L H <5S- 0 0 3 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.667 102.5-134.1 -73.2 -19.4 -11.8 12.2 4.6 167 167 A Q T <5S+ 0 0 85 -4,-1.1 -3,-0.2 -3,-0.4 -4,-0.1 0.886 71.7 119.4 57.6 43.5 -8.6 12.9 2.5 168 168 A K > < + 0 0 47 -5,-1.6 3,-1.6 -6,-0.1 4,-0.2 -0.668 28.5 164.7-134.9 71.7 -10.8 13.2 -0.5 169 169 A P T 3 S+ 0 0 95 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.735 81.0 48.4 -59.2 -23.3 -10.1 16.8 -1.7 170 170 A D T >> S+ 0 0 100 1,-0.2 3,-2.2 -7,-0.1 4,-0.7 0.017 71.5 127.5-108.0 20.2 -11.7 15.9 -5.0 171 171 A L H X> + 0 0 14 -3,-1.6 4,-1.7 1,-0.3 3,-0.8 0.867 68.2 57.4 -50.5 -46.1 -14.8 14.2 -3.7 172 172 A E H 34 S+ 0 0 33 1,-0.2 -1,-0.3 -3,-0.2 7,-0.2 0.610 90.2 74.1 -70.9 -8.0 -17.3 16.3 -5.8 173 173 A Q H <4 S+ 0 0 149 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.951 109.3 30.7 -62.9 -47.4 -15.6 15.1 -9.0 174 174 A K H << S+ 0 0 156 -3,-0.8 -2,-0.2 -4,-0.7 -1,-0.2 0.838 133.5 37.1 -74.3 -31.6 -17.2 11.6 -8.6 175 175 A Y >< + 0 0 11 -4,-1.7 3,-2.2 1,-0.1 -1,-0.2 -0.700 63.5 173.6-126.1 77.3 -20.2 13.1 -6.9 176 176 A P G > S+ 0 0 76 0, 0.0 3,-1.3 0, 0.0 4,-0.3 0.743 75.6 70.9 -61.1 -22.0 -21.1 16.5 -8.4 177 177 A A G > S+ 0 0 16 1,-0.2 3,-1.7 2,-0.2 -5,-0.1 0.768 80.9 77.8 -59.3 -25.8 -24.3 16.7 -6.2 178 178 A F G < S+ 0 0 0 -3,-2.2 4,-0.3 1,-0.3 -1,-0.2 0.697 90.8 50.9 -64.8 -18.7 -22.0 17.2 -3.2 179 179 A R G <> S+ 0 0 88 -3,-1.3 4,-2.1 -4,-0.2 3,-0.4 0.627 87.2 89.3 -91.6 -5.7 -21.4 20.9 -4.1 180 180 A K H <> S+ 0 0 94 -3,-1.7 4,-2.3 -4,-0.3 5,-0.2 0.856 83.0 49.3 -67.1 -39.1 -25.1 21.7 -4.5 181 181 A P H > S+ 0 0 0 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.871 111.4 52.3 -67.6 -28.4 -26.0 22.7 -0.9 182 182 A I H > S+ 0 0 37 -3,-0.4 4,-2.6 -4,-0.3 -2,-0.2 0.928 109.8 48.1 -69.4 -44.8 -22.9 25.0 -0.8 183 183 A E H X S+ 0 0 93 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.899 109.7 54.1 -60.4 -37.2 -24.1 26.7 -4.0 184 184 A A H < S+ 0 0 25 -4,-2.3 3,-0.3 -43,-0.3 -2,-0.2 0.920 111.4 43.5 -64.6 -43.8 -27.6 27.0 -2.6 185 185 A V H >< S+ 0 0 1 -4,-2.0 3,-1.4 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