==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 08-MAR-12 3VPQ . 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) . 10928.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 151 74.4 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 . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 12.8 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 2 A P 0 0 93 0, 0.0 2,-0.9 0, 0.0 26,-0.0 0.000 360.0 360.0 360.0 161.1 30.0 -42.3 19.6 2 3 A N - 0 0 87 26,-0.1 54,-2.8 2,-0.0 2,-0.4 -0.758 360.0-177.2 -76.5 113.2 26.4 -42.6 20.8 3 4 A V E +A 55 0A 6 -2,-0.9 26,-2.3 24,-0.4 2,-0.4 -0.954 14.2 179.7-122.2 132.1 25.1 -39.3 19.4 4 5 A K E -Ab 54 29A 51 50,-2.6 50,-3.5 -2,-0.4 2,-0.4 -0.983 9.2-161.1-129.0 138.5 21.6 -38.0 19.9 5 6 A F E -Ab 53 30A 0 24,-2.8 26,-2.5 -2,-0.4 2,-0.5 -0.976 5.4-163.6-121.0 132.7 20.3 -34.7 18.4 6 7 A Y E +Ab 52 31A 43 46,-2.9 46,-2.1 -2,-0.4 2,-0.3 -0.973 29.7 123.1-120.5 122.9 17.2 -33.0 19.8 7 8 A Y E - b 0 32A 15 24,-2.0 26,-2.7 -2,-0.5 -2,-0.0 -0.944 59.2 -77.7-158.4 173.6 15.3 -30.3 18.0 8 9 A F - 0 0 52 -2,-0.3 2,-1.8 24,-0.2 26,-0.2 -0.245 55.6 -92.3 -69.4 165.9 11.7 -29.5 16.7 9 10 A P S S+ 0 0 57 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.233 100.5 79.1 -78.1 51.5 10.4 -31.1 13.4 10 11 A V S S- 0 0 38 -2,-1.8 4,-0.1 1,-0.2 190,-0.0 -0.906 78.9-124.7-143.0 176.3 11.6 -28.2 11.3 11 12 A K >> + 0 0 38 -2,-0.3 4,-2.5 3,-0.1 3,-1.8 0.961 68.6 112.7 -87.7 -63.9 14.8 -27.0 9.8 12 13 A A T 34 S- 0 0 6 191,-3.8 4,-0.3 1,-0.3 149,-0.1 0.099 98.1 -11.9 29.4-112.8 15.1 -23.5 11.2 13 14 A L T 34 S+ 0 0 54 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.532 137.7 52.5 -90.4 -10.5 18.1 -23.4 13.6 14 15 A G T X> S+ 0 0 0 -3,-1.8 4,-1.5 143,-0.1 3,-1.1 0.713 83.4 78.8-105.3 -22.2 18.7 -27.1 13.9 15 16 A E H 3X S+ 0 0 13 -4,-2.5 4,-2.6 1,-0.3 5,-0.3 0.859 85.8 64.4 -60.4 -33.8 19.0 -28.4 10.3 16 17 A S H 3> S+ 0 0 6 -4,-0.3 4,-2.1 -5,-0.2 -1,-0.3 0.881 103.3 48.5 -59.6 -35.6 22.6 -27.2 10.0 17 18 A Q H <> S+ 0 0 0 -3,-1.1 4,-2.8 2,-0.2 -1,-0.2 0.923 109.7 50.9 -70.8 -43.4 23.7 -29.7 12.7 18 19 A R H X S+ 0 0 0 -4,-1.5 4,-1.9 1,-0.2 -2,-0.2 0.904 113.0 46.9 -57.3 -41.7 21.9 -32.6 11.1 19 20 A L H X S+ 0 0 7 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.900 110.8 51.2 -70.2 -36.7 23.6 -31.7 7.8 20 21 A L H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.895 109.2 51.0 -66.3 -40.7 27.0 -31.4 9.5 21 22 A L H <>S+ 0 0 2 -4,-2.8 5,-2.5 2,-0.2 4,-0.4 0.884 109.5 50.4 -62.7 -41.2 26.5 -34.8 11.2 22 23 A A H ><5S+ 0 0 15 -4,-1.9 3,-1.1 -5,-0.2 -2,-0.2 0.918 110.0 50.9 -60.3 -43.8 25.7 -36.3 7.8 23 24 A Y H 3<5S+ 0 0 61 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.928 107.9 52.6 -57.4 -45.9 28.8 -34.8 6.4 24 25 A G T 3<5S- 0 0 27 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.523 111.5-118.7 -72.9 -5.7 31.0 -36.2 9.2 25 26 A G T < 5 + 0 0 39 -3,-1.1 2,-0.8 -4,-0.4 -3,-0.2 0.853 64.4 149.7 70.0 31.0 29.7 -39.7 8.6 26 27 A Q < - 0 0 31 -5,-2.5 -1,-0.2 -6,-0.2 2,-0.1 -0.861 38.8-147.5-102.6 104.5 28.4 -39.6 12.1 27 28 A E + 0 0 142 -2,-0.8 -24,-0.4 -3,-0.1 2,-0.3 -0.481 29.6 166.5 -68.2 144.1 25.2 -41.7 12.6 28 29 A F - 0 0 43 -2,-0.1 2,-0.8 -26,-0.1 -24,-0.2 -0.985 44.6 -98.1-157.5 153.4 22.9 -40.3 15.2 29 30 A E E -b 4 0A 81 -26,-2.3 -24,-2.8 -2,-0.3 2,-1.4 -0.759 33.2-148.4 -78.7 111.5 19.4 -40.5 16.6 30 31 A D E -b 5 0A 49 -2,-0.8 2,-1.2 -26,-0.2 -24,-0.1 -0.666 16.9-167.1 -80.9 88.7 17.4 -37.6 14.9 31 32 A N E -b 6 0A 41 -26,-2.5 -24,-2.0 -2,-1.4 2,-0.9 -0.652 4.5-171.3 -87.8 97.0 15.1 -36.9 17.8 32 33 A R E -b 7 0A 58 -2,-1.2 2,-0.6 -26,-0.2 -24,-0.2 -0.817 10.7-157.8 -94.1 108.9 12.4 -34.7 16.4 33 34 A I - 0 0 15 -26,-2.7 5,-0.1 -2,-0.9 -2,-0.0 -0.771 9.2-132.6 -96.5 122.6 10.4 -33.5 19.3 34 35 A S >> - 0 0 26 -2,-0.6 4,-2.3 -26,-0.2 3,-0.5 -0.273 20.7-116.0 -68.2 154.4 6.9 -32.3 18.8 35 36 A S T 34 S+ 0 0 80 1,-0.2 -1,-0.1 2,-0.2 -2,-0.0 0.889 115.7 55.3 -50.2 -40.0 5.6 -29.1 20.3 36 37 A E T 34 S+ 0 0 153 1,-0.2 -1,-0.2 2,-0.1 -3,-0.0 0.853 115.8 35.6 -69.0 -30.9 3.1 -31.1 22.4 37 38 A N T X> S+ 0 0 87 -3,-0.5 3,-1.9 1,-0.1 4,-0.6 0.666 93.0 92.3 -96.9 -16.8 5.7 -33.3 23.9 38 39 A W H >X S+ 0 0 31 -4,-2.3 3,-2.2 1,-0.3 4,-2.2 0.835 72.2 67.5 -45.6 -46.0 8.5 -30.7 24.2 39 40 A P H 34 S+ 0 0 84 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.758 95.4 56.2 -57.5 -23.3 7.7 -29.5 27.7 40 41 A E H <4 S+ 0 0 123 -3,-1.9 -2,-0.2 1,-0.2 -3,-0.1 0.762 114.0 40.5 -77.3 -20.0 8.7 -32.9 29.2 41 42 A F H X< S+ 0 0 63 -3,-2.2 3,-2.6 -4,-0.6 4,-0.4 0.746 95.4 82.7 -92.5 -28.4 12.2 -32.5 27.6 42 43 A K G >< S+ 0 0 102 -4,-2.2 3,-1.6 1,-0.3 6,-0.3 0.854 88.3 49.9 -50.6 -44.6 12.6 -28.8 28.3 43 44 A P G 3 S+ 0 0 99 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.598 104.6 61.2 -74.2 -3.6 13.9 -29.1 31.9 44 45 A K G < S+ 0 0 154 -3,-2.6 -2,-0.2 -4,-0.0 -3,-0.1 0.411 89.5 89.8 -96.9 -0.9 16.4 -31.7 30.8 45 46 A T S < S- 0 0 21 -3,-1.6 5,-0.1 -4,-0.4 7,-0.1 -0.521 85.9-116.2 -96.8 161.4 18.2 -29.2 28.4 46 47 A P S S+ 0 0 60 0, 0.0 -1,-0.1 0, 0.0 6,-0.0 0.884 109.5 11.6 -68.7 -36.0 21.1 -26.9 29.4 47 48 A F S S- 0 0 132 2,-0.3 3,-0.1 -5,-0.0 -5,-0.1 0.424 110.1 -97.6-119.6 0.1 19.2 -23.7 28.8 48 49 A G S S+ 0 0 23 1,-0.4 2,-0.3 -6,-0.3 -6,-0.1 0.709 94.3 84.5 86.0 21.8 15.6 -24.8 28.4 49 50 A Q - 0 0 105 -7,-0.1 -1,-0.4 2,-0.1 -2,-0.3 -0.915 68.1 -87.3-142.7 170.0 15.7 -24.7 24.6 50 51 A M S S+ 0 0 17 -2,-0.3 2,-0.2 -3,-0.1 -43,-0.2 -0.894 77.2 71.6-118.8 160.2 16.6 -26.8 21.6 51 52 A P + 0 0 7 0, 0.0 11,-0.7 0, 0.0 2,-0.4 0.352 59.3 169.0 -75.2 155.8 18.7 -27.7 19.6 52 53 A V E -AC 6 61A 1 -46,-2.1 -46,-2.9 9,-0.2 2,-0.5 -0.990 19.5-158.5-134.2 130.3 20.7 -29.9 21.9 53 54 A L E -AC 5 60A 0 7,-3.2 7,-2.8 -2,-0.4 2,-0.5 -0.903 8.8-162.6-105.4 130.9 23.4 -32.3 20.7 54 55 A E E -AC 4 59A 36 -50,-3.5 -50,-2.6 -2,-0.5 2,-0.5 -0.964 8.3-177.8-117.9 127.1 24.2 -35.1 23.0 55 56 A I E > S-AC 3 58A 28 3,-2.6 3,-1.7 -2,-0.5 -52,-0.2 -0.954 75.7 -22.2-127.7 112.2 27.5 -37.0 22.6 56 57 A D T 3 S- 0 0 108 -54,-2.8 -53,-0.1 -2,-0.5 3,-0.1 0.875 128.9 -50.5 53.1 39.5 28.2 -39.9 24.9 57 58 A G T 3 S+ 0 0 53 -55,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.395 113.5 117.6 86.3 -7.9 25.8 -38.4 27.4 58 59 A K E < -C 55 0A 149 -3,-1.7 -3,-2.6 2,-0.0 2,-0.4 -0.841 57.4-136.9 -96.2 134.9 27.3 -34.9 27.4 59 60 A Q E -C 54 0A 91 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.750 16.7-170.1-102.3 139.9 25.1 -32.1 26.1 60 61 A Y E -C 53 0A 59 -7,-2.8 -7,-3.2 -2,-0.4 2,-0.2 -0.994 13.6-178.4-120.4 121.8 26.0 -29.3 23.8 61 62 A A E +C 52 0A 19 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.608 40.4 67.3-113.4 175.7 23.5 -26.5 23.3 62 63 A Q > - 0 0 85 -11,-0.7 4,-2.5 -2,-0.2 3,-0.3 0.900 68.3-127.0 78.0 101.4 23.4 -23.3 21.2 63 64 A S H > S+ 0 0 24 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.837 102.8 42.1 -47.3 -53.3 23.1 -23.8 17.4 64 65 A T H > S+ 0 0 45 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.917 114.2 52.0 -68.7 -36.7 26.0 -21.8 16.1 65 66 A A H > S+ 0 0 47 -3,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.872 110.8 49.1 -64.2 -38.1 28.3 -22.9 18.8 66 67 A I H X S+ 0 0 2 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.934 110.9 49.4 -65.2 -46.3 27.4 -26.6 18.0 67 68 A C H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.894 110.9 50.4 -59.9 -39.5 28.0 -26.1 14.2 68 69 A R H X S+ 0 0 52 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.900 111.8 47.8 -65.7 -39.6 31.4 -24.4 14.9 69 70 A Y H X S+ 0 0 58 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.942 114.9 44.3 -67.9 -48.7 32.4 -27.3 17.1 70 71 A L H X S+ 0 0 4 -4,-3.0 4,-2.1 2,-0.2 6,-0.2 0.898 111.6 55.1 -61.4 -39.0 31.3 -30.0 14.6 71 72 A G H <>S+ 0 0 0 -4,-2.9 5,-3.1 -5,-0.3 6,-0.5 0.921 108.8 47.5 -60.4 -44.0 33.0 -27.9 11.8 72 73 A R H ><5S+ 0 0 155 -4,-2.3 3,-1.3 4,-0.2 -2,-0.2 0.939 111.5 50.2 -61.2 -46.0 36.3 -28.0 13.8 73 74 A K H 3<5S+ 0 0 136 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.820 114.8 44.8 -62.5 -31.3 35.9 -31.8 14.3 74 75 A Y T 3<5S- 0 0 52 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.277 115.7-109.4-101.2 15.1 35.3 -32.3 10.6 75 76 A G T < 5S+ 0 0 66 -3,-1.3 3,-0.2 -4,-0.3 -3,-0.2 0.792 86.2 117.6 69.8 27.2 38.0 -30.0 9.2 76 77 A L < + 0 0 8 -5,-3.1 74,-2.1 -6,-0.2 75,-0.3 0.090 51.3 81.2-111.3 21.0 35.6 -27.4 8.0 77 78 A A S S- 0 0 14 -6,-0.5 3,-0.2 1,-0.4 -1,-0.1 0.057 99.8 -98.5-117.4 23.5 36.8 -24.6 10.2 78 79 A G - 0 0 35 -3,-0.2 -1,-0.4 1,-0.1 3,-0.1 -0.114 32.0 -90.4 87.3 177.6 39.9 -23.3 8.3 79 80 A A S S+ 0 0 90 -3,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.481 97.4 11.2-111.1 -5.1 43.6 -24.0 8.8 80 81 A N S > S- 0 0 80 -3,-0.2 4,-2.2 1,-0.0 5,-0.2 -0.919 89.7 -82.4-158.4 179.5 44.6 -21.3 11.1 81 82 A D H > S+ 0 0 130 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.824 122.3 52.2 -61.7 -40.6 43.2 -18.6 13.4 82 83 A E H > S+ 0 0 137 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.902 111.8 45.6 -69.0 -37.4 42.7 -16.0 10.6 83 84 A E H > S+ 0 0 55 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.926 112.8 50.2 -69.9 -42.7 40.7 -18.4 8.4 84 85 A A H X S+ 0 0 29 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.906 108.4 54.9 -59.4 -42.5 38.6 -19.6 11.3 85 86 A F H X S+ 0 0 115 -4,-2.1 4,-3.3 -5,-0.2 -1,-0.2 0.913 102.6 55.4 -55.1 -45.6 37.9 -16.0 12.1 86 87 A E H X S+ 0 0 53 -4,-1.7 4,-2.6 1,-0.2 5,-0.3 0.909 108.0 48.5 -63.0 -38.0 36.6 -15.3 8.6 87 88 A I H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 5,-0.2 0.951 112.6 47.8 -65.2 -44.7 34.0 -18.0 8.8 88 89 A D H X S+ 0 0 49 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.926 112.8 51.1 -59.8 -45.5 32.9 -16.8 12.3 89 90 A Q H X S+ 0 0 91 -4,-3.3 4,-1.8 1,-0.2 -1,-0.2 0.938 111.6 44.0 -58.7 -46.2 32.7 -13.3 10.9 90 91 A N H X S+ 0 0 14 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.851 113.3 51.8 -76.7 -30.4 30.6 -14.1 7.8 91 92 A V H X S+ 0 0 6 -4,-2.4 4,-2.3 -5,-0.3 -1,-0.2 0.879 105.9 55.0 -70.2 -33.7 28.3 -16.3 9.9 92 93 A E H X S+ 0 0 138 -4,-2.3 4,-1.2 -5,-0.2 -2,-0.2 0.873 106.5 51.7 -68.7 -30.5 27.8 -13.5 12.4 93 94 A F H X S+ 0 0 36 -4,-1.8 4,-1.5 2,-0.2 3,-0.5 0.940 107.4 52.5 -65.2 -44.1 26.7 -11.3 9.4 94 95 A L H X S+ 0 0 5 -4,-2.1 4,-2.5 1,-0.3 3,-0.5 0.924 104.2 56.7 -56.3 -40.5 24.2 -14.0 8.4 95 96 A N H X S+ 0 0 59 -4,-2.3 4,-3.1 1,-0.3 -1,-0.3 0.848 102.0 56.2 -63.0 -32.3 22.8 -14.0 11.9 96 97 A D H X S+ 0 0 83 -4,-1.2 4,-1.9 -3,-0.5 -1,-0.3 0.852 107.0 49.0 -65.2 -36.9 22.1 -10.2 11.6 97 98 A I H X S+ 0 0 3 -4,-1.5 4,-2.5 -3,-0.5 -2,-0.2 0.929 113.2 47.3 -67.2 -46.3 20.0 -10.9 8.5 98 99 A R H X S+ 0 0 53 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.942 111.2 50.5 -56.5 -45.5 18.2 -13.6 10.4 99 100 A A H X S+ 0 0 37 -4,-3.1 4,-1.7 1,-0.2 -1,-0.2 0.885 110.8 50.0 -63.0 -36.6 17.7 -11.4 13.4 100 101 A S H X S+ 0 0 15 -4,-1.9 4,-0.7 1,-0.2 -1,-0.2 0.928 112.7 45.5 -71.4 -39.7 16.3 -8.6 11.2 101 102 A A H >X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 3,-0.7 0.871 110.0 55.6 -66.5 -36.4 13.9 -10.9 9.5 102 103 A A H 3X S+ 0 0 15 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.863 97.6 62.7 -65.2 -32.9 12.8 -12.4 12.8 103 104 A S H 3< S+ 0 0 59 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.770 112.8 36.5 -66.1 -24.6 11.9 -9.0 14.2 104 105 A V H X< S+ 0 0 0 -3,-0.7 3,-1.2 -4,-0.7 -2,-0.2 0.857 115.6 52.4 -86.7 -45.7 9.2 -8.8 11.4 105 106 A H H 3< S+ 0 0 55 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.825 109.4 46.7 -65.7 -35.6 8.1 -12.4 11.4 106 107 A Y T 3< S+ 0 0 134 -4,-2.3 2,-0.7 -5,-0.2 -1,-0.3 0.409 79.6 115.5 -94.1 3.3 7.4 -12.8 15.1 107 108 A E < - 0 0 47 -3,-1.2 6,-0.1 -5,-0.2 -3,-0.0 -0.639 48.7-167.2 -67.3 111.2 5.5 -9.6 15.3 108 109 A K + 0 0 203 -2,-0.7 2,-0.8 1,-0.1 -1,-0.2 0.653 66.3 84.2 -82.6 -13.5 2.0 -10.9 16.2 109 110 A D > - 0 0 82 1,-0.2 4,-3.1 2,-0.0 5,-0.3 -0.788 69.4-156.3 -88.8 109.6 0.3 -7.5 15.5 110 111 A E H > S+ 0 0 129 -2,-0.8 4,-1.5 1,-0.2 -1,-0.2 0.815 90.1 52.6 -64.3 -28.3 -0.3 -7.6 11.7 111 112 A A H > S+ 0 0 73 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.948 113.8 40.9 -68.0 -50.8 -0.5 -3.8 11.5 112 113 A V H > S+ 0 0 65 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.892 111.6 57.6 -66.5 -37.8 2.8 -3.3 13.3 113 114 A K H X S+ 0 0 27 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.899 104.7 54.3 -53.6 -41.1 4.3 -6.2 11.4 114 115 A A H X S+ 0 0 63 -4,-1.5 4,-1.9 -5,-0.3 -1,-0.2 0.877 110.1 42.9 -65.3 -40.0 3.4 -4.3 8.2 115 116 A K H X S+ 0 0 155 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.877 112.3 53.1 -77.2 -38.5 5.2 -1.0 9.1 116 117 A K H X S+ 0 0 70 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.910 110.3 49.4 -56.1 -46.0 8.3 -2.8 10.4 117 118 A K H X S+ 0 0 48 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.944 110.5 48.8 -60.1 -49.1 8.5 -4.7 7.1 118 119 A A H X S+ 0 0 43 -4,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.909 111.5 50.9 -59.2 -40.1 8.1 -1.6 5.1 119 120 A E H X S+ 0 0 119 -4,-2.3 4,-1.1 1,-0.2 3,-0.5 0.906 110.5 47.5 -66.9 -41.3 10.8 0.1 7.1 120 121 A L H X>S+ 0 0 14 -4,-2.3 5,-2.5 1,-0.2 4,-2.0 0.833 104.3 62.7 -68.3 -33.0 13.3 -2.8 6.7 121 122 A E H <5S+ 0 0 55 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.813 113.9 33.4 -61.3 -30.0 12.6 -2.8 2.9 122 123 A E H <5S+ 0 0 159 -4,-1.0 -1,-0.2 -3,-0.5 -2,-0.2 0.601 129.9 30.1-100.1 -13.9 14.0 0.7 2.6 123 124 A T H <5S+ 0 0 74 -4,-1.1 -3,-0.2 -5,-0.1 -2,-0.2 0.677 128.6 6.4-125.7 -24.3 16.7 0.7 5.3 124 125 A K T X5S+ 0 0 105 -4,-2.0 4,-3.0 -5,-0.2 3,-0.4 0.585 112.9 63.1-128.9 -45.3 18.4 -2.7 6.0 125 126 A Y H > S+ 0 0 53 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.911 115.5 44.8 -56.5 -38.9 18.6 -3.8 0.4 127 128 A F H > S+ 0 0 141 -3,-0.4 4,-2.6 1,-0.2 5,-0.2 0.918 113.1 50.7 -71.9 -41.9 22.0 -3.3 2.1 128 129 A F H X S+ 0 0 28 -4,-3.0 4,-2.9 1,-0.2 5,-0.2 0.904 112.4 45.9 -57.9 -48.8 21.9 -6.9 3.5 129 130 A F H X S+ 0 0 16 -4,-2.9 4,-2.5 -5,-0.2 -1,-0.2 0.916 113.3 47.4 -68.2 -39.2 21.1 -8.5 0.2 130 131 A E H X S+ 0 0 104 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.914 114.6 48.8 -66.1 -39.9 23.7 -6.6 -1.8 131 132 A K H X S+ 0 0 95 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.914 111.5 48.3 -68.1 -41.5 26.3 -7.4 0.9 132 133 A L H X S+ 0 0 6 -4,-2.9 4,-3.0 -5,-0.2 5,-0.3 0.919 110.3 52.2 -63.6 -41.0 25.4 -11.1 0.9 133 134 A N H X S+ 0 0 43 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.914 109.6 49.9 -60.4 -41.3 25.6 -11.1 -2.9 134 135 A E H X S+ 0 0 89 -4,-2.3 4,-3.3 2,-0.2 5,-0.2 0.944 112.5 46.7 -59.8 -47.4 29.1 -9.6 -2.6 135 136 A I H X S+ 0 0 15 -4,-2.4 4,-1.7 1,-0.2 7,-0.2 0.927 113.4 47.3 -64.0 -46.0 30.2 -12.2 -0.1 136 137 A L H <>S+ 0 0 0 -4,-3.0 5,-3.2 -5,-0.2 6,-0.5 0.858 115.5 46.9 -65.0 -32.4 28.8 -15.1 -2.0 137 138 A T H ><5S+ 0 0 91 -4,-2.1 3,-2.0 -5,-0.3 -2,-0.2 0.963 110.7 50.2 -73.5 -46.3 30.4 -13.8 -5.2 138 139 A K H 3<5S+ 0 0 154 -4,-3.3 -2,-0.2 1,-0.3 -1,-0.2 0.821 116.0 45.4 -55.2 -34.1 33.8 -13.1 -3.5 139 140 A N T ><5S- 0 0 8 -4,-1.7 3,-0.8 3,-0.3 -1,-0.3 0.148 114.1-115.1-105.9 19.1 33.7 -16.6 -2.2 140 141 A N T < 5S- 0 0 129 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.877 84.8 -32.9 58.1 47.5 32.6 -18.4 -5.3 141 142 A G T 3 S+ 0 0 0 3,-0.5 3,-1.6 -5,-0.2 -1,-0.2 -0.995 116.2 17.4-160.1 157.3 33.6 -18.0 3.5 145 146 A L T 3 S- 0 0 31 -2,-0.3 3,-0.1 1,-0.3 -2,-0.1 0.469 103.8 -88.4 61.8 8.1 37.2 -18.8 2.4 146 147 A G T 3 S+ 0 0 31 1,-0.2 -1,-0.3 -4,-0.1 2,-0.3 0.710 107.7 64.2 64.1 20.3 36.0 -19.4 -1.2 147 148 A K S < S- 0 0 110 -3,-1.6 -3,-0.5 -6,-0.0 -1,-0.2 -0.920 98.4 -51.0-158.8 178.5 35.3 -23.0 -0.3 148 149 A L + 0 0 36 -2,-0.3 2,-0.3 -3,-0.1 -6,-0.1 -0.418 61.4 153.3 -64.1 129.9 33.2 -25.4 1.8 149 150 A T >> - 0 0 2 -2,-0.2 3,-1.6 -72,-0.1 4,-0.7 -0.919 61.8 -92.6-144.5 173.5 33.1 -24.6 5.5 150 151 A W H >> S+ 0 0 2 -74,-2.1 4,-1.8 -2,-0.3 3,-0.6 0.786 119.8 69.9 -62.3 -23.6 30.8 -25.1 8.4 151 152 A G H 3> S+ 0 0 0 -75,-0.3 4,-2.5 1,-0.3 -1,-0.3 0.832 92.0 57.2 -65.7 -28.2 29.3 -21.7 7.5 152 153 A D H <> S+ 0 0 0 -3,-1.6 4,-2.8 2,-0.2 -1,-0.3 0.830 105.7 50.8 -67.2 -32.7 27.8 -23.2 4.3 153 154 A F H S+ 0 0 48 -4,-0.4 4,-3.0 1,-0.2 -1,-0.3 0.889 113.8 51.8 -66.0 -37.2 14.2 -21.6 3.9 161 162 A Y H > S+ 0 0 16 42,-0.3 4,-1.9 -4,-0.3 -1,-0.2 0.912 111.0 49.3 -63.5 -41.0 13.4 -20.3 7.3 162 163 A L H X S+ 0 0 10 -4,-2.9 4,-2.9 1,-0.2 5,-0.2 0.952 112.0 47.1 -63.3 -50.9 15.1 -17.0 6.4 163 164 A K H X>S+ 0 0 23 -4,-2.7 4,-1.6 1,-0.2 5,-1.2 0.913 109.5 53.6 -57.1 -45.5 13.1 -16.8 3.2 164 165 A A H <5S+ 0 0 36 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.874 113.8 43.8 -57.1 -34.9 9.9 -17.6 5.0 165 166 A M H <5S+ 0 0 1 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.876 111.3 52.1 -80.4 -34.8 10.6 -14.8 7.5 166 167 A L H <5S- 0 0 1 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.764 100.9-135.9 -68.8 -23.1 11.8 -12.3 4.8 167 168 A Q T <5S+ 0 0 84 -4,-1.6 -3,-0.2 -5,-0.2 -4,-0.1 0.927 72.9 114.1 57.2 41.9 8.5 -12.9 2.9 168 169 A K > < + 0 0 44 -5,-1.2 3,-1.1 1,-0.1 4,-0.2 -0.677 28.9 163.4-132.2 82.7 10.5 -13.1 -0.3 169 170 A P T 3 S+ 0 0 97 0, 0.0 3,-0.3 0, 0.0 -5,-0.1 0.748 81.1 60.0 -60.5 -24.4 10.2 -16.7 -1.5 170 171 A D T >> S+ 0 0 93 1,-0.2 3,-1.3 -7,-0.1 4,-0.6 -0.032 70.7 121.6 -91.8 27.7 11.4 -15.3 -4.8 171 172 A L H X> + 0 0 12 -3,-1.1 4,-1.3 1,-0.3 3,-1.3 0.954 67.2 53.1 -62.0 -50.2 14.7 -14.1 -3.3 172 173 A E H 34 S+ 0 0 42 -3,-0.3 -1,-0.3 1,-0.3 7,-0.2 0.422 90.2 77.2 -75.1 5.2 17.1 -16.0 -5.5 173 174 A Q H <4 S+ 0 0 168 -3,-1.3 -1,-0.3 2,-0.2 -2,-0.2 0.858 108.0 31.1 -74.6 -39.5 15.5 -14.7 -8.8 174 175 A K H << S+ 0 0 158 -3,-1.3 -2,-0.2 -4,-0.6 -1,-0.1 0.791 134.0 36.6 -81.0 -27.0 17.2 -11.3 -8.3 175 176 A Y >< + 0 0 12 -4,-1.3 3,-2.4 1,-0.1 -1,-0.2 -0.632 62.3 170.0-130.7 73.5 20.1 -13.0 -6.6 176 177 A P G > S+ 0 0 91 0, 0.0 3,-1.5 0, 0.0 4,-0.3 0.740 75.9 70.9 -61.2 -21.6 20.8 -16.4 -8.1 177 178 A A G > S+ 0 0 14 1,-0.2 3,-1.9 2,-0.2 -5,-0.1 0.784 80.6 75.2 -61.0 -25.1 24.0 -16.6 -6.1 178 179 A F G < S+ 0 0 0 -3,-2.4 4,-0.3 1,-0.3 -1,-0.2 0.720 91.0 55.5 -66.0 -16.7 21.9 -17.1 -3.0 179 180 A R G <> S+ 0 0 102 -3,-1.5 4,-1.9 -4,-0.2 3,-0.5 0.628 87.4 85.0 -83.2 -16.7 21.3 -20.7 -4.0 180 181 A K H <> S+ 0 0 105 -3,-1.9 4,-2.5 -4,-0.3 -1,-0.2 0.856 80.9 52.1 -67.6 -38.2 24.9 -21.6 -4.3 181 182 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.860 110.9 52.3 -62.2 -32.6 25.9 -22.6 -0.7 182 183 A I H > S+ 0 0 19 -3,-0.5 4,-3.0 -4,-0.3 -2,-0.2 0.922 108.7 49.9 -66.0 -44.3 23.0 -25.0 -0.7 183 184 A E H X S+ 0 0 101 -4,-1.9 4,-1.0 2,-0.2 -1,-0.2 0.912 108.3 53.7 -59.6 -41.2 24.2 -26.5 -3.9 184 185 A A H < S+ 0 0 23 -4,-2.5 3,-0.3 -43,-0.3 -1,-0.2 0.918 113.5 41.4 -60.8 -45.4 27.7 -26.9 -2.5 185 186 A V H >< S+ 0 0 0 -4,-2.1 3,-1.5 1,-0.2 7,-0.2 0.908 114.5 50.9 -69.3 -41.5 26.4 -28.8 0.6 186 187 A L H 3< S+ 0 0 64 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.584 97.3 69.9 -74.8 -8.4 23.9 -30.9 -1.4 187 188 A A T 3< S+ 0 0 74 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.603 77.5 95.6 -79.1 -10.9 26.6 -31.9 -3.8 188 189 A I S X> S- 0 0 34 -3,-1.5 4,-2.9 -4,-0.2 3,-0.8 -0.704 76.4-138.9 -86.1 119.2 28.2 -34.0 -1.1 189 190 A P H 3> S+ 0 0 105 0, 0.0 4,-3.1 0, 0.0 5,-0.1 0.823 98.6 45.4 -50.4 -51.2 27.0 -37.6 -1.5 190 191 A K H 3> S+ 0 0 122 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.834 116.9 47.2 -55.7 -40.2 26.4 -38.4 2.2 191 192 A V H <> S+ 0 0 0 -3,-0.8 4,-3.2 2,-0.2 5,-0.2 0.956 112.3 47.7 -71.7 -48.0 24.7 -35.1 2.7 192 193 A K H X S+ 0 0 115 -4,-2.9 4,-3.1 -7,-0.2 5,-0.3 0.935 111.3 53.7 -54.9 -45.9 22.5 -35.5 -0.4 193 194 A A H X S+ 0 0 59 -4,-3.1 4,-1.5 -5,-0.3 -1,-0.2 0.917 110.9 44.9 -56.8 -45.2 21.7 -39.0 0.8 194 195 A Y H X S+ 0 0 36 -4,-2.2 4,-1.2 2,-0.2 3,-0.3 0.956 114.6 48.1 -63.2 -50.0 20.6 -37.7 4.3 195 196 A V H >< S+ 0 0 44 -4,-3.2 3,-0.6 1,-0.2 -2,-0.2 0.904 109.6 52.5 -59.9 -37.9 18.5 -34.9 2.7 196 197 A D H 3< S+ 0 0 117 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.858 115.5 42.2 -65.8 -32.4 16.9 -37.3 0.2 197 198 A A H 3< S+ 0 0 89 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.595 102.2 88.7 -86.9 -12.3 15.9 -39.6 3.1 198 199 A A S << S- 0 0 15 -4,-1.2 -3,-0.0 -3,-0.6 -4,-0.0 -0.417 83.6 -97.3 -94.9 157.5 14.8 -36.8 5.5 199 200 A P - 0 0 78 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.355 37.4-131.0 -65.4 158.4 11.4 -35.1 6.0 200 201 A R + 0 0 222 -189,-0.0 2,-0.3 -190,-0.0 -5,-0.0 -0.887 25.4 178.6-108.2 141.4 10.8 -31.8 4.2 201 202 A T - 0 0 43 -2,-0.4 -191,-0.1 1,-0.1 -41,-0.1 -0.966 37.6-121.8-139.6 162.7 9.5 -28.7 5.9 202 203 A E 0 0 164 -2,-0.3 -38,-0.2 1,-0.2 -192,-0.1 0.703 360.0 360.0 -81.6 -18.3 8.8 -25.2 4.6 203 204 A L 0 0 37 -40,-0.1 -191,-3.8 -39,-0.1 -42,-0.3 0.355 360.0 360.0-139.9 360.0 11.1 -23.7 7.2