==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 22-DEC-05 2CAQ . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE 28 KDA; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA HAEMATOBIUM; . AUTHOR P.BAIOCCO,L.J.GOURLAY,F.ANGELUCCI,A.BELLELLI,A.E.MIELE,M.BRU . 204 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11293.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 75.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 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 . 1 0.5 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 . 24 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 47.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 1 0 0 0 0 1 1 1 0 2 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 0 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 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 4 A D 0 0 141 0, 0.0 2,-0.6 0, 0.0 56,-0.2 0.000 360.0 360.0 360.0 137.4 1.1 33.0 32.7 2 5 A H E -A 56 0A 85 54,-3.3 54,-2.5 26,-0.1 2,-0.6 -0.833 360.0-161.7 -88.6 126.6 3.5 30.4 31.3 3 6 A I E -A 55 0A 16 -2,-0.6 26,-3.3 24,-0.2 2,-0.6 -0.958 5.2-170.1-111.7 117.2 2.6 27.0 32.8 4 7 A K E -Ab 54 29A 38 50,-2.6 50,-2.5 -2,-0.6 2,-0.6 -0.944 6.3-159.2-109.7 120.2 5.3 24.4 32.5 5 8 A V E -Ab 53 30A 0 24,-3.0 26,-2.7 -2,-0.6 2,-0.5 -0.888 9.2-162.6-100.2 122.2 4.4 20.8 33.4 6 9 A I E +Ab 52 31A 2 46,-3.1 46,-2.1 -2,-0.6 2,-0.3 -0.932 27.4 132.3-112.5 119.9 7.4 18.7 34.2 7 10 A Y E - b 0 32A 6 24,-2.3 26,-2.7 -2,-0.5 2,-0.1 -0.929 53.8 -85.9-153.1 173.0 7.1 14.9 34.2 8 11 A F E - b 0 33A 87 -2,-0.3 2,-0.9 24,-0.2 4,-0.2 -0.407 64.6 -76.5 -80.4 163.0 8.7 11.6 33.0 9 12 A N S S+ 0 0 124 24,-0.8 2,-0.2 -2,-0.1 -1,-0.1 -0.493 97.7 36.8 -68.7 102.0 7.9 10.2 29.6 10 13 A G S S- 0 0 29 -2,-0.9 2,-1.0 2,-0.0 4,-0.2 -0.839 94.9 -63.0 152.5 174.7 4.4 8.7 29.9 11 14 A R S S+ 0 0 79 -2,-0.2 2,-0.1 3,-0.1 -2,-0.1 -0.862 80.3 115.8 -90.3 96.6 0.8 8.8 31.3 12 15 A G S > S- 0 0 38 -2,-1.0 3,-1.3 -4,-0.2 4,-0.3 -0.161 86.5 -25.5-126.0-128.1 1.5 8.4 35.0 13 16 A R T > S+ 0 0 72 1,-0.3 3,-0.6 2,-0.1 4,-0.4 0.729 129.1 64.1 -65.9 -25.9 0.8 11.0 37.7 14 17 A A T >> S+ 0 0 4 1,-0.2 4,-2.5 -4,-0.2 3,-0.6 0.692 79.5 84.6 -72.5 -17.7 1.0 14.0 35.4 15 18 A E H <> S+ 0 0 2 -3,-1.3 4,-2.9 1,-0.2 5,-0.2 0.845 84.8 54.6 -57.7 -37.5 -2.0 12.9 33.3 16 19 A S H <> S+ 0 0 10 -3,-0.6 4,-1.7 -4,-0.3 -1,-0.2 0.886 111.9 45.1 -61.3 -40.7 -4.6 14.5 35.7 17 20 A I H <> S+ 0 0 2 -3,-0.6 4,-2.4 -4,-0.4 5,-0.2 0.956 114.2 48.1 -65.6 -53.1 -2.8 17.9 35.4 18 21 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.933 113.7 46.2 -54.8 -52.0 -2.5 17.6 31.6 19 22 A M H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 -1,-0.2 0.842 110.0 54.5 -63.7 -35.9 -6.1 16.6 31.1 20 23 A T H X S+ 0 0 0 -4,-1.7 4,-2.0 -5,-0.2 -1,-0.2 0.953 111.9 42.8 -61.7 -50.9 -7.4 19.4 33.4 21 24 A L H X>S+ 0 0 3 -4,-2.4 5,-3.1 2,-0.2 4,-0.7 0.924 115.8 50.1 -59.8 -46.5 -5.5 22.1 31.5 22 25 A V H ><5S+ 0 0 19 -4,-2.6 3,-1.2 -5,-0.2 -2,-0.2 0.950 112.3 45.7 -55.3 -54.5 -6.6 20.6 28.1 23 26 A A H 3<5S+ 0 0 15 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.832 114.6 48.6 -61.5 -33.4 -10.3 20.3 29.1 24 27 A A H 3<5S- 0 0 25 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.534 113.7-119.8 -83.3 -7.8 -10.2 23.9 30.5 25 28 A G T <<5 + 0 0 41 -3,-1.2 2,-0.5 -4,-0.7 -3,-0.2 0.800 59.2 153.2 72.8 31.6 -8.5 25.2 27.3 26 29 A V < - 0 0 34 -5,-3.1 -1,-0.2 -6,-0.2 -2,-0.1 -0.842 41.4-129.9 -97.2 124.2 -5.4 26.4 29.1 27 30 A N + 0 0 151 -2,-0.5 2,-0.3 -5,-0.0 -24,-0.2 -0.396 35.8 165.3 -66.5 145.6 -2.1 26.5 27.2 28 31 A Y - 0 0 60 -26,-0.1 2,-0.5 -2,-0.1 -24,-0.2 -0.982 36.2-114.1-156.8 159.9 1.0 24.9 28.8 29 32 A E E -b 4 0A 73 -26,-3.3 -24,-3.0 -2,-0.3 2,-0.5 -0.874 26.4-141.7 -98.9 128.8 4.5 23.7 28.0 30 33 A D E -b 5 0A 60 -2,-0.5 2,-0.5 -26,-0.2 -24,-0.2 -0.772 16.6-174.5 -84.3 129.0 5.2 20.0 28.2 31 34 A E E -b 6 0A 58 -26,-2.7 -24,-2.3 -2,-0.5 2,-0.5 -0.894 3.0-171.2-124.2 103.5 8.6 19.1 29.7 32 35 A R E -b 7 0A 84 -2,-0.5 2,-0.5 -26,-0.2 -24,-0.2 -0.821 10.3-151.7 -91.7 128.0 9.3 15.4 29.5 33 36 A I E -b 8 0A 9 -26,-2.7 -24,-0.8 -2,-0.5 2,-0.1 -0.869 10.7-134.7-103.2 128.6 12.4 14.3 31.4 34 37 A S >> - 0 0 42 -2,-0.5 4,-1.2 -26,-0.2 3,-0.5 -0.489 22.0-115.0 -78.9 153.3 14.3 11.2 30.3 35 38 A F T 34 S+ 0 0 166 1,-0.2 3,-0.3 2,-0.2 -1,-0.1 0.861 117.5 51.3 -50.5 -40.4 15.5 8.6 32.7 36 39 A Q T 34 S+ 0 0 148 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.804 111.0 45.9 -70.9 -33.3 19.1 9.5 31.8 37 40 A D T <> S+ 0 0 60 -3,-0.5 4,-1.7 1,-0.2 3,-0.5 0.588 90.1 87.9 -85.9 -13.7 18.7 13.3 32.3 38 41 A W H X S+ 0 0 42 -4,-1.2 4,-3.3 -3,-0.3 3,-0.2 0.914 78.9 58.5 -56.4 -51.6 16.9 12.9 35.7 39 42 A P H 4 S+ 0 0 92 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.859 110.7 44.6 -47.5 -41.1 20.0 12.9 38.0 40 43 A K H 4 S+ 0 0 161 -3,-0.5 4,-0.3 -4,-0.3 -2,-0.2 0.894 119.4 40.4 -68.9 -42.4 21.1 16.3 36.6 41 44 A I H >X S+ 0 0 39 -4,-1.7 3,-1.8 -3,-0.2 4,-0.8 0.800 95.0 81.8 -80.1 -31.7 17.6 17.9 36.8 42 45 A K G >< S+ 0 0 93 -4,-3.3 3,-0.9 1,-0.3 6,-0.3 0.814 89.6 51.5 -45.7 -46.3 16.5 16.4 40.2 43 46 A P G 34 S+ 0 0 104 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.745 105.1 57.4 -67.1 -21.9 18.3 19.0 42.3 44 47 A T G <4 S+ 0 0 95 -3,-1.8 -2,-0.2 -4,-0.3 -3,-0.1 0.616 90.3 85.5 -81.8 -14.3 16.7 21.9 40.4 45 48 A I S X< S- 0 0 8 -3,-0.9 3,-3.0 -4,-0.8 2,-0.2 -0.807 88.6-119.8 -91.0 116.0 13.2 20.6 41.2 46 49 A P T 3 S+ 0 0 58 0, 0.0 3,-0.4 0, 0.0 -2,-0.1 -0.366 104.4 13.0 -51.4 116.3 11.9 21.9 44.6 47 50 A G T 3 S- 0 0 75 -2,-0.2 3,-0.1 1,-0.2 -5,-0.0 0.274 108.5-110.9 93.8 -10.8 11.2 18.7 46.5 48 51 A G S < S+ 0 0 10 -3,-3.0 2,-0.3 -6,-0.3 -1,-0.2 0.664 82.7 101.5 62.1 24.5 13.2 16.6 44.0 49 52 A R - 0 0 163 -3,-0.4 -1,-0.2 2,-0.1 18,-0.1 -0.971 62.7 -93.0-139.4 152.1 10.2 14.7 42.6 50 53 A L S S+ 0 0 30 -2,-0.3 -43,-0.1 -3,-0.1 2,-0.1 -0.799 85.9 54.7-112.6 156.9 7.9 14.8 39.6 51 54 A P S S+ 0 0 12 0, 0.0 16,-0.6 0, 0.0 2,-0.3 0.507 71.0 163.7 -64.9 149.0 5.3 15.9 38.5 52 55 A A E -AC 6 66A 0 -46,-2.1 -46,-3.1 14,-0.2 2,-0.5 -0.986 25.2-150.6-134.8 145.9 6.1 19.5 39.2 53 56 A V E -AC 5 65A 2 12,-2.8 12,-2.6 -2,-0.3 2,-0.6 -0.978 4.7-164.1-119.5 125.9 4.5 22.6 37.7 54 57 A K E -AC 4 64A 61 -50,-2.5 -50,-2.6 -2,-0.5 2,-0.5 -0.956 7.4-168.6-109.4 116.0 6.4 25.8 37.3 55 58 A I E -AC 3 63A 18 8,-3.3 8,-3.1 -2,-0.6 2,-0.4 -0.933 4.8-176.8-109.0 124.8 4.2 28.9 36.7 56 59 A T E -AC 2 62A 42 -54,-2.5 -54,-3.3 -2,-0.5 6,-0.2 -0.981 7.8-158.8-123.8 124.9 5.9 32.1 35.6 57 60 A D > - 0 0 47 4,-1.8 3,-1.1 -2,-0.4 0, 0.0 -0.378 35.9 -98.1 -95.9 179.9 3.9 35.3 35.1 58 61 A N T 3 S+ 0 0 141 1,-0.2 -1,-0.0 -2,-0.1 -2,-0.0 0.284 118.2 60.1 -84.6 11.6 4.8 38.4 33.0 59 62 A H T 3 S- 0 0 143 2,-0.1 -1,-0.2 0, 0.0 -3,-0.0 0.011 121.2 -98.2-123.0 25.1 6.1 40.3 36.1 60 63 A G S < S+ 0 0 65 -3,-1.1 2,-0.2 1,-0.2 -2,-0.1 0.410 73.2 145.5 82.3 -0.2 8.9 37.8 36.9 61 64 A H - 0 0 123 1,-0.0 -4,-1.8 2,-0.0 2,-0.5 -0.478 31.7-159.4 -73.6 138.9 7.0 35.8 39.6 62 65 A V E -C 56 0A 78 -6,-0.2 2,-0.5 -2,-0.2 -6,-0.2 -0.988 7.4-173.0-123.4 121.8 7.8 32.1 39.8 63 66 A K E -C 55 0A 84 -8,-3.1 -8,-3.3 -2,-0.5 2,-0.4 -0.974 6.5-160.1-116.0 124.3 5.4 29.6 41.5 64 67 A W E -C 54 0A 82 -2,-0.5 2,-0.4 -10,-0.2 -10,-0.2 -0.875 9.2-173.1-102.1 134.9 6.4 26.0 42.0 65 68 A M E +C 53 0A 26 -12,-2.6 -12,-2.8 -2,-0.4 2,-0.2 -0.988 4.3 177.8-128.6 139.9 3.7 23.4 42.6 66 69 A V E +C 52 0A 73 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.1 -0.803 44.5 68.5-130.2 174.0 4.1 19.7 43.5 67 70 A E >> - 0 0 103 -16,-0.6 4,-2.1 -2,-0.2 3,-1.0 0.931 70.0-131.4 73.1 95.1 1.8 16.7 44.3 68 71 A S H 3> S+ 0 0 4 1,-0.3 4,-2.5 2,-0.2 5,-0.1 0.777 99.0 40.7 -49.6 -49.8 -0.1 15.8 41.1 69 72 A L H 3> S+ 0 0 11 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.734 112.3 55.9 -78.3 -21.5 -3.7 15.6 42.3 70 73 A A H <> S+ 0 0 50 -3,-1.0 4,-2.2 2,-0.2 -1,-0.2 0.882 111.0 45.5 -69.6 -41.1 -3.4 18.7 44.6 71 74 A I H X S+ 0 0 3 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.948 114.1 49.2 -61.8 -48.9 -2.2 20.6 41.5 72 75 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 -2,-0.2 0.886 111.9 47.8 -60.5 -42.3 -5.1 19.1 39.5 73 76 A R H X S+ 0 0 78 -4,-2.2 4,-2.9 2,-0.2 -1,-0.2 0.905 110.9 51.6 -63.8 -44.7 -7.7 20.0 42.1 74 77 A Y H X S+ 0 0 91 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.943 114.9 41.7 -55.8 -52.0 -6.4 23.5 42.4 75 78 A M H X S+ 0 0 10 -4,-2.6 4,-1.4 2,-0.2 -2,-0.2 0.888 114.4 51.9 -64.3 -42.2 -6.6 24.0 38.6 76 79 A A H <>S+ 0 0 0 -4,-2.7 5,-3.2 -5,-0.2 6,-0.4 0.915 110.2 48.3 -60.2 -45.3 -10.0 22.3 38.4 77 80 A K H ><5S+ 0 0 161 -4,-2.9 3,-1.7 4,-0.2 -2,-0.2 0.926 108.6 55.0 -59.9 -46.3 -11.4 24.5 41.1 78 81 A K H 3<5S+ 0 0 105 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.816 114.0 41.4 -53.7 -34.4 -10.1 27.6 39.3 79 82 A H T 3<5S- 0 0 64 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.071 119.3-105.4-110.2 24.8 -11.9 26.5 36.2 80 83 A H T < 5S+ 0 0 168 -3,-1.7 -3,-0.2 1,-0.1 3,-0.2 0.847 83.1 125.4 57.5 45.3 -15.2 25.4 37.9 81 84 A M < + 0 0 10 -5,-3.2 74,-2.5 -8,-0.2 75,-0.3 0.079 52.7 73.5-118.7 18.4 -14.5 21.6 37.5 82 85 A M S S- 0 0 16 1,-0.4 10,-0.2 -6,-0.4 11,-0.2 0.193 113.3 -75.6-115.0 15.5 -14.8 20.6 41.2 83 86 A G - 0 0 28 -3,-0.2 -1,-0.4 1,-0.1 -2,-0.1 -0.041 28.6-119.4 103.1 149.5 -18.6 20.8 41.4 84 87 A G S S+ 0 0 71 -3,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.511 94.9 31.7-100.6 -10.3 -21.0 23.8 41.7 85 88 A T S > S- 0 0 83 1,-0.1 4,-2.4 -3,-0.1 5,-0.1 -0.893 89.3-103.6-135.4 168.3 -22.5 22.8 45.1 86 89 A E H > S+ 0 0 174 -2,-0.3 4,-2.5 1,-0.2 5,-0.1 0.892 122.0 52.3 -57.3 -44.1 -21.3 20.9 48.2 87 90 A E H > S+ 0 0 119 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.905 110.8 46.2 -61.1 -43.0 -23.2 17.8 47.1 88 91 A E H > S+ 0 0 66 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.871 109.8 55.5 -67.9 -36.3 -21.5 17.9 43.6 89 92 A Y H X S+ 0 0 124 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.934 108.0 48.7 -56.7 -48.8 -18.1 18.4 45.3 90 93 A Y H X S+ 0 0 127 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.917 111.9 48.2 -57.4 -46.3 -18.7 15.3 47.4 91 94 A N H X S+ 0 0 35 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.850 110.4 51.7 -68.3 -32.5 -19.6 13.3 44.3 92 95 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 -10,-0.2 -2,-0.2 0.965 114.4 43.7 -61.5 -51.9 -16.6 14.6 42.4 93 96 A E H X S+ 0 0 44 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.826 108.5 58.4 -64.3 -35.2 -14.4 13.5 45.3 94 97 A K H X S+ 0 0 47 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.948 110.3 42.0 -59.5 -50.2 -16.2 10.2 45.7 95 98 A L H X S+ 0 0 3 -4,-1.9 4,-2.9 2,-0.2 5,-0.2 0.869 112.7 54.1 -67.2 -37.2 -15.3 9.1 42.1 96 99 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.937 110.6 47.0 -59.4 -44.6 -11.8 10.5 42.4 97 100 A G H X S+ 0 0 38 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.904 113.5 47.5 -64.5 -44.1 -11.3 8.4 45.6 98 101 A Q H X S+ 0 0 38 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.925 113.4 48.1 -60.3 -47.5 -12.7 5.3 43.9 99 102 A A H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.876 111.3 50.9 -61.2 -38.7 -10.6 5.8 40.8 100 103 A E H X S+ 0 0 25 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.860 105.6 55.4 -70.1 -35.3 -7.5 6.4 42.9 101 104 A D H X S+ 0 0 86 -4,-2.0 4,-1.3 2,-0.2 -2,-0.2 0.938 110.6 46.1 -54.8 -49.4 -8.2 3.1 44.8 102 105 A L H X S+ 0 0 1 -4,-2.0 4,-1.9 1,-0.2 3,-0.4 0.901 108.6 56.0 -61.7 -41.9 -8.2 1.4 41.4 103 106 A E H X S+ 0 0 9 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.893 102.9 55.5 -57.5 -40.4 -5.0 3.2 40.4 104 107 A H H X S+ 0 0 99 -4,-2.2 4,-0.9 2,-0.2 -1,-0.2 0.829 104.3 53.0 -67.9 -29.1 -3.3 1.8 43.5 105 108 A E H >< S+ 0 0 16 -4,-1.3 3,-0.8 -3,-0.4 4,-0.4 0.933 109.2 49.6 -63.9 -46.3 -4.1 -1.7 42.4 106 109 A Y H >< S+ 0 0 34 -4,-1.9 3,-1.8 1,-0.2 4,-0.3 0.885 103.5 61.2 -55.9 -43.2 -2.5 -0.9 39.1 107 110 A Y H >< S+ 0 0 63 -4,-2.4 3,-1.5 1,-0.3 -1,-0.2 0.785 89.5 70.5 -53.2 -34.0 0.5 0.4 40.9 108 111 A K T << S+ 0 0 87 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.723 95.6 53.9 -55.9 -24.8 1.1 -3.0 42.5 109 112 A T T X S+ 0 0 4 -3,-1.8 3,-0.6 -4,-0.4 -1,-0.3 0.562 86.9 108.1 -88.4 -11.6 2.2 -4.3 39.0 110 113 A L T < S+ 0 0 71 -3,-1.5 -3,-0.0 -4,-0.3 0, 0.0 -0.405 81.0 5.1 -79.7 145.5 4.9 -1.7 38.4 111 114 A M T 3 S+ 0 0 198 1,-0.2 -1,-0.2 -2,-0.1 -4,-0.0 0.879 94.8 129.9 53.8 45.8 8.6 -2.3 38.5 112 115 A K < - 0 0 80 -3,-0.6 -1,-0.2 2,-0.0 2,-0.1 -0.951 67.6 -99.2-124.0 143.9 8.3 -6.1 38.9 113 116 A P >> - 0 0 64 0, 0.0 4,-2.2 0, 0.0 3,-0.8 -0.398 42.9-107.4 -57.9 141.7 10.0 -8.8 36.9 114 117 A E H 3> S+ 0 0 95 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.778 115.7 62.2 -41.0 -38.5 7.6 -10.2 34.3 115 118 A E H 3> S+ 0 0 141 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.923 113.0 29.2 -59.2 -54.6 7.1 -13.4 36.3 116 119 A E H <> S+ 0 0 86 -3,-0.8 4,-2.2 1,-0.2 -1,-0.2 0.699 112.3 68.8 -83.1 -19.3 5.6 -11.9 39.5 117 120 A K H X S+ 0 0 84 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.912 101.6 45.7 -58.9 -46.3 4.0 -9.1 37.5 118 121 A Q H X S+ 0 0 87 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.813 110.5 53.9 -69.4 -31.0 1.6 -11.6 35.8 119 122 A K H X S+ 0 0 84 -4,-0.8 4,-2.0 2,-0.2 -2,-0.2 0.903 111.9 44.6 -65.9 -43.8 0.9 -13.2 39.2 120 123 A I H X S+ 0 0 30 -4,-2.2 4,-3.2 2,-0.2 5,-0.3 0.913 111.3 53.1 -66.4 -46.7 -0.1 -9.8 40.6 121 124 A I H X S+ 0 0 16 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.951 111.5 46.2 -52.5 -52.2 -2.1 -8.9 37.5 122 125 A K H X S+ 0 0 147 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.893 113.6 50.3 -57.4 -42.6 -4.1 -12.2 37.9 123 126 A E H X S+ 0 0 116 -4,-2.0 4,-0.5 2,-0.2 3,-0.3 0.961 115.4 40.0 -60.9 -54.6 -4.5 -11.5 41.6 124 127 A I H ><>S+ 0 0 1 -4,-3.2 5,-2.2 1,-0.2 3,-0.6 0.876 114.4 52.3 -68.5 -36.0 -5.8 -8.0 41.2 125 128 A L H 3<5S+ 0 0 17 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.760 115.5 42.5 -72.3 -23.7 -8.0 -8.8 38.2 126 129 A N H 3<5S+ 0 0 130 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.464 128.5 28.1 -94.8 -2.8 -9.6 -11.6 40.1 127 130 A G T 5S+ 0 0 119 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.734 112.2 71.7 -72.6 -28.2 -10.2 -5.7 43.9 129 132 A V H > S+ 0 0 36 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.865 114.4 56.8 -59.0 -33.0 -13.8 -5.8 39.3 131 134 A V H X S+ 0 0 65 -4,-0.9 4,-1.7 2,-0.2 -2,-0.2 0.924 111.7 41.5 -58.6 -45.1 -15.0 -4.7 42.8 132 135 A L H X S+ 0 0 9 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.889 110.6 56.3 -75.2 -37.2 -13.8 -1.1 42.2 133 136 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 -5,-0.2 -1,-0.2 0.900 109.9 46.5 -59.6 -39.4 -15.1 -1.0 38.6 134 137 A D H X S+ 0 0 87 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.907 110.3 51.7 -69.7 -43.0 -18.6 -1.9 39.7 135 138 A I H X S+ 0 0 67 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.904 110.7 49.5 -58.0 -43.6 -18.5 0.6 42.5 136 139 A I H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.897 107.6 54.9 -60.7 -42.6 -17.4 3.2 39.9 137 140 A C H X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.911 107.5 49.8 -58.0 -42.8 -20.3 2.1 37.7 138 141 A E H X S+ 0 0 95 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.903 109.2 51.4 -61.8 -43.2 -22.7 2.7 40.6 139 142 A S H < S+ 0 0 9 -4,-2.1 4,-0.3 1,-0.2 3,-0.2 0.928 111.9 46.9 -58.3 -45.0 -21.3 6.2 41.1 140 143 A L H >< S+ 0 0 15 -4,-2.6 3,-1.5 1,-0.2 -2,-0.2 0.898 107.2 57.2 -64.2 -41.8 -21.8 7.0 37.4 141 144 A K H 3< S+ 0 0 119 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.835 101.8 57.3 -54.8 -37.9 -25.3 5.6 37.5 142 145 A A T 3< S+ 0 0 75 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.517 81.1 112.5 -77.7 -7.5 -26.2 8.1 40.2 143 146 A S < - 0 0 25 -3,-1.5 6,-0.1 -4,-0.3 5,-0.1 -0.394 63.1-144.9 -64.5 143.7 -25.2 11.1 38.1 144 147 A T S S+ 0 0 132 -2,-0.1 2,-0.2 4,-0.0 -1,-0.1 0.531 81.4 36.2 -86.2 -5.2 -28.1 13.4 37.1 145 148 A G S S- 0 0 9 2,-0.4 6,-0.2 5,-0.3 5,-0.1 -0.526 101.1 -81.8-130.6-162.6 -26.4 14.1 33.8 146 149 A K S S+ 0 0 128 -2,-0.2 5,-0.2 3,-0.1 42,-0.2 0.647 104.4 59.4 -82.1 -16.9 -24.3 12.5 31.1 147 150 A L S S- 0 0 4 3,-2.4 -2,-0.4 41,-0.1 3,-0.3 -0.369 106.2 -81.6-107.4-176.1 -21.0 12.9 32.9 148 151 A A S S+ 0 0 3 1,-0.3 2,-0.4 -2,-0.1 3,-0.1 0.880 123.4 12.0 -52.0 -43.9 -19.6 11.7 36.2 149 152 A V S S- 0 0 10 3,-0.3 3,-0.5 -6,-0.1 -1,-0.3 -0.950 130.6 -39.2-141.3 108.2 -21.3 14.6 38.0 150 153 A G S S- 0 0 8 -2,-0.4 -3,-2.4 -3,-0.3 -5,-0.3 -0.350 92.3 -60.1 69.6-150.5 -23.9 16.5 36.1 151 154 A D S S+ 0 0 90 -6,-0.2 2,-0.3 -5,-0.2 -1,-0.2 0.382 108.4 82.6-113.4 -1.4 -23.4 17.4 32.4 152 155 A K S S- 0 0 166 -3,-0.5 -3,-0.3 1,-0.1 -7,-0.1 -0.823 88.2 -94.5-109.8 149.6 -20.2 19.5 32.7 153 156 A V + 0 0 26 -2,-0.3 2,-0.3 39,-0.1 -2,-0.1 -0.294 45.4 176.9 -61.9 135.0 -16.7 18.2 32.8 154 157 A T >> - 0 0 7 -72,-0.1 4,-1.0 -4,-0.1 3,-0.7 -0.855 47.7-100.3-127.1 169.1 -15.2 17.8 36.3 155 158 A L H 3> S+ 0 0 0 -74,-2.5 4,-2.6 -2,-0.3 5,-0.3 0.831 119.4 67.4 -57.4 -31.7 -11.8 16.4 37.5 156 159 A A H 3> S+ 0 0 1 -75,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.890 96.8 52.1 -56.0 -44.1 -13.6 13.1 38.3 157 160 A D H <> S+ 0 0 0 -3,-0.7 4,-1.9 2,-0.2 -1,-0.2 0.889 112.9 45.8 -54.2 -43.8 -14.2 12.5 34.5 158 161 A L H X S+ 0 0 0 -4,-1.0 4,-1.9 2,-0.2 -2,-0.2 0.910 111.0 48.4 -75.1 -47.0 -10.5 13.0 33.8 159 162 A V H X S+ 0 0 3 -4,-2.6 4,-2.2 2,-0.2 5,-0.2 0.889 111.2 54.0 -58.7 -39.8 -9.1 10.9 36.6 160 163 A L H X S+ 0 0 1 -4,-2.0 4,-2.7 -5,-0.3 5,-0.2 0.948 106.9 48.9 -62.0 -50.5 -11.5 8.0 35.6 161 164 A I H X S+ 0 0 2 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.905 112.2 49.6 -55.1 -44.7 -10.4 8.0 32.0 162 165 A A H X S+ 0 0 11 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.903 112.6 45.7 -63.6 -44.0 -6.7 7.9 33.0 163 166 A V H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 3,-0.3 0.906 110.2 53.3 -69.5 -38.9 -7.2 5.0 35.5 164 167 A I H X S+ 0 0 11 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.906 104.9 56.9 -60.8 -39.5 -9.4 3.0 33.0 165 168 A D H X S+ 0 0 19 -4,-2.1 4,-1.2 -5,-0.2 -1,-0.2 0.853 106.0 50.4 -57.4 -36.0 -6.5 3.4 30.5 166 169 A H H X S+ 0 0 4 -4,-1.2 4,-1.0 -3,-0.3 -1,-0.2 0.881 107.6 52.3 -69.6 -39.4 -4.2 1.8 33.1 167 170 A V H >X S+ 0 0 3 -4,-2.0 4,-1.8 1,-0.2 3,-0.9 0.932 110.2 48.4 -58.7 -46.9 -6.6 -1.2 33.6 168 171 A T H 3< S+ 0 0 41 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.741 102.6 62.7 -71.0 -22.0 -6.7 -1.8 29.8 169 172 A D H 3< S+ 0 0 77 -4,-1.2 -1,-0.3 -5,-0.2 3,-0.2 0.815 109.3 42.7 -61.2 -33.0 -2.9 -1.6 29.8 170 173 A L H << S+ 0 0 20 -4,-1.0 2,-0.3 -3,-0.9 -2,-0.2 0.819 138.1 5.5 -83.4 -37.0 -3.0 -4.7 32.1 171 174 A D >< - 0 0 48 -4,-1.8 3,-1.7 -5,-0.1 -1,-0.3 -0.806 65.4-158.1-152.3 106.1 -5.7 -6.5 30.2 172 175 A K T 3 S+ 0 0 135 1,-0.3 3,-0.2 -2,-0.3 -4,-0.1 0.752 94.1 39.5 -58.0 -31.5 -7.0 -5.0 26.9 173 176 A E T > S+ 0 0 121 1,-0.2 3,-1.2 2,-0.1 -1,-0.3 0.278 78.9 110.7-104.8 10.5 -10.3 -6.8 27.0 174 177 A F T < S+ 0 0 32 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.843 87.9 37.4 -59.3 -34.9 -11.1 -6.6 30.7 175 178 A L T > S+ 0 0 7 -4,-0.3 3,-2.2 -3,-0.2 -1,-0.3 0.506 86.9 125.0 -91.4 -6.9 -14.0 -4.1 30.1 176 179 A T T < S- 0 0 78 -3,-1.2 3,-0.1 1,-0.3 -3,-0.1 -0.365 88.4 -1.5 -62.5 121.9 -15.2 -5.8 26.9 177 180 A G T 3 S+ 0 0 85 1,-0.3 -1,-0.3 -2,-0.2 2,-0.3 0.530 125.4 85.4 76.8 8.3 -18.9 -6.7 27.1 178 181 A K < + 0 0 116 -3,-2.2 -1,-0.3 1,-0.2 5,-0.2 -0.808 69.4 29.7-134.1 169.1 -18.9 -5.4 30.7 179 182 A Y >> - 0 0 31 -2,-0.3 4,-1.6 1,-0.1 3,-1.2 0.873 55.6-176.4 49.1 56.1 -19.3 -2.1 32.7 180 183 A P H 3> S+ 0 0 86 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.814 77.9 61.1 -53.9 -35.4 -21.7 -0.3 30.3 181 184 A E H 3> S+ 0 0 55 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.854 104.2 48.1 -58.5 -40.6 -21.6 2.8 32.5 182 185 A I H <> S+ 0 0 7 -3,-1.2 4,-2.1 2,-0.2 -1,-0.2 0.902 112.5 48.3 -69.2 -43.3 -17.9 3.3 32.0 183 186 A H H X S+ 0 0 82 -4,-1.6 4,-2.0 -5,-0.2 -2,-0.2 0.920 113.8 47.0 -60.3 -45.9 -18.1 2.8 28.2 184 187 A K H X S+ 0 0 108 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.881 108.6 55.6 -65.0 -38.8 -20.9 5.3 28.0 185 188 A H H X S+ 0 0 7 -4,-2.1 4,-2.6 -5,-0.2 5,-0.2 0.927 106.9 49.7 -60.6 -45.8 -19.0 7.8 30.2 186 189 A R H X S+ 0 0 70 -4,-2.1 4,-2.2 2,-0.2 5,-0.2 0.933 112.3 47.8 -59.1 -45.9 -16.0 7.7 27.9 187 190 A E H X S+ 0 0 115 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.943 114.1 46.2 -55.9 -53.1 -18.3 8.3 24.8 188 191 A N H X S+ 0 0 26 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.865 111.9 51.3 -61.1 -41.9 -20.2 11.2 26.5 189 192 A L H X S+ 0 0 0 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.926 111.2 46.2 -62.7 -47.8 -17.0 12.9 27.8 190 193 A L H < S+ 0 0 51 -4,-2.2 7,-0.3 1,-0.2 -2,-0.2 0.888 112.8 51.5 -66.0 -36.5 -15.3 12.9 24.4 191 194 A A H < S+ 0 0 79 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.900 114.0 44.0 -60.3 -42.5 -18.5 14.2 22.8 192 195 A S H < S+ 0 0 65 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.703 118.4 44.6 -78.2 -24.1 -18.6 17.0 25.5 193 196 A S X + 0 0 7 -4,-1.9 4,-2.5 1,-0.1 3,-0.3 -0.744 53.2 170.4-128.6 82.7 -14.9 17.9 25.2 194 197 A P H > S+ 0 0 94 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.853 85.4 60.1 -51.3 -38.5 -13.5 18.0 21.6 195 198 A R H > S+ 0 0 146 2,-0.2 4,-1.9 1,-0.2 -172,-0.1 0.906 108.6 42.2 -55.5 -46.9 -10.3 19.5 23.2 196 199 A L H > S+ 0 0 0 -3,-0.3 4,-2.9 2,-0.2 5,-0.2 0.904 112.5 53.1 -69.2 -42.3 -9.9 16.3 25.3 197 200 A A H X S+ 0 0 25 -4,-2.5 4,-2.0 -7,-0.3 -2,-0.2 0.924 111.5 46.6 -56.8 -45.4 -10.8 14.0 22.3 198 201 A K H X S+ 0 0 136 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.916 112.7 50.2 -63.2 -43.8 -8.2 15.7 20.2 199 202 A Y H X S+ 0 0 31 -4,-1.9 4,-1.6 -5,-0.2 -2,-0.2 0.918 111.0 48.1 -60.1 -46.6 -5.6 15.5 23.0 200 203 A L H < S+ 0 0 26 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.840 113.6 47.6 -66.2 -34.7 -6.3 11.8 23.5 201 204 A S H < S+ 0 0 103 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.859 113.2 47.9 -73.0 -37.5 -6.0 11.0 19.8 202 205 A D H < S+ 0 0 107 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.749 83.3 122.9 -73.8 -26.9 -2.8 13.0 19.4 203 206 A R < 0 0 60 -4,-1.6 -3,-0.0 -5,-0.2 -4,-0.0 -0.023 360.0 360.0 -46.1 132.8 -1.0 11.5 22.4 204 207 A A 0 0 141 -194,-0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.262 360.0 360.0 -75.5 360.0 2.3 9.8 21.7