==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 01-FEB-00 1EEM . COMPND 2 MOLECULE: GLUTATHIONE-S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.BOARD,M.COGGAN,G.CHELVANAYAGAM,S.EASTEAL,L.S.JERMIIN, . 237 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11692.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 152 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 4.6 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 4 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 39.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 1 0 1 0 0 2 1 2 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 . 1 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 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 5 A S 0 0 164 0, 0.0 236,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -37.3 23.5 24.4 24.6 2 6 A A + 0 0 38 235,-0.2 24,-0.2 46,-0.1 47,-0.1 0.564 360.0 123.9 -72.2 -8.4 21.9 23.2 27.8 3 7 A R - 0 0 145 234,-0.1 46,-0.4 1,-0.1 231,-0.1 -0.254 64.9-112.5 -56.6 137.7 18.8 22.6 25.7 4 8 A S - 0 0 15 44,-0.1 2,-0.5 46,-0.1 46,-0.2 -0.139 15.4-125.0 -70.8 164.5 17.6 18.9 26.0 5 9 A L B +a 50 0A 47 44,-2.1 46,-2.2 4,-0.1 2,-0.2 -0.956 38.6 168.2-111.8 125.5 17.5 16.3 23.3 6 10 A G > - 0 0 12 -2,-0.5 3,-2.7 1,-0.3 49,-0.3 -0.539 43.8 -31.8-124.5-168.4 14.1 14.7 22.7 7 11 A K T 3 S+ 0 0 78 47,-1.8 -1,-0.3 1,-0.3 3,-0.1 -0.143 127.7 23.4 -47.5 136.6 12.3 12.4 20.2 8 12 A G T 3 S+ 0 0 82 1,-0.3 -1,-0.3 47,-0.1 47,-0.1 0.182 91.2 128.5 90.6 -18.2 13.7 12.9 16.7 9 13 A S < - 0 0 33 -3,-2.7 -1,-0.3 1,-0.1 49,-0.2 -0.308 65.1-105.8 -69.5 157.9 17.0 14.2 17.9 10 14 A A - 0 0 76 -3,-0.1 -1,-0.1 1,-0.1 -3,-0.0 -0.642 35.6-103.9 -86.6 138.6 20.1 12.6 16.5 11 15 A P - 0 0 83 0, 0.0 -1,-0.1 0, 0.0 46,-0.0 -0.396 46.1-107.5 -60.0 137.8 22.2 10.2 18.7 12 16 A P - 0 0 31 0, 0.0 3,-0.1 0, 0.0 36,-0.0 -0.144 31.1-113.3 -63.9 158.4 25.4 12.0 19.9 13 17 A G - 0 0 44 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.162 53.7 -53.9 -84.0-176.9 28.8 11.1 18.6 14 18 A P - 0 0 119 0, 0.0 -1,-0.2 0, 0.0 60,-0.1 -0.124 57.8-105.2 -56.8 155.7 31.6 9.5 20.6 15 19 A V - 0 0 6 58,-0.4 3,-0.1 59,-0.1 61,-0.1 -0.700 41.7-116.5 -81.4 128.1 32.9 11.0 23.9 16 20 A P > - 0 0 48 0, 0.0 3,-1.4 0, 0.0 58,-0.2 -0.354 35.3 -94.3 -66.6 149.4 36.2 12.8 23.3 17 21 A E T 3 S+ 0 0 148 1,-0.2 3,-0.1 57,-0.1 56,-0.0 -0.319 111.0 30.7 -62.7 144.1 39.3 11.4 25.1 18 22 A G T 3 S+ 0 0 55 1,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.456 110.3 82.5 86.2 2.1 40.1 13.1 28.4 19 23 A S < - 0 0 20 -3,-1.4 55,-0.5 24,-0.1 2,-0.4 -0.964 61.8-151.5-137.0 151.1 36.4 13.9 29.0 20 24 A I E -bC 45 73B 0 24,-1.4 26,-1.6 -2,-0.3 2,-0.3 -0.968 16.7-141.2-123.2 141.3 33.4 12.0 30.4 21 25 A R E -bC 46 72B 13 51,-2.6 51,-2.4 -2,-0.4 2,-0.5 -0.799 8.8-161.2-104.6 144.3 29.8 12.6 29.3 22 26 A I E -bC 47 71B 0 24,-2.1 26,-2.4 -2,-0.3 2,-0.7 -0.990 13.6-145.0-124.9 126.9 26.8 12.6 31.5 23 27 A Y E +bC 48 70B 0 47,-3.3 47,-1.1 -2,-0.5 26,-0.2 -0.836 46.9 153.6 -87.6 118.2 23.2 12.3 30.2 24 28 A S E -b 49 0B 0 24,-2.5 26,-3.6 -2,-0.7 2,-0.3 -0.473 46.2-133.2-129.7-163.8 21.3 14.5 32.6 25 29 A M > - 0 0 5 24,-0.3 3,-2.6 3,-0.2 6,-0.2 -0.800 26.7-129.2-164.1 117.7 18.4 16.8 33.3 26 30 A R T 3 S+ 0 0 59 1,-0.3 208,-0.1 207,-0.3 207,-0.0 0.667 106.8 38.0 -44.6 -29.4 18.9 20.2 34.9 27 31 A F T 3 S+ 0 0 5 206,-0.1 -1,-0.3 194,-0.0 206,-0.0 0.222 85.6 113.7-111.6 12.4 16.2 19.6 37.6 28 32 A C <> - 0 0 15 -3,-2.6 4,-1.1 1,-0.1 -3,-0.2 -0.781 50.8-159.4 -89.5 121.0 16.8 15.9 38.3 29 33 A P H > S+ 0 0 22 0, 0.0 4,-0.9 0, 0.0 -1,-0.1 0.734 90.7 56.5 -68.2 -26.9 18.1 15.4 41.9 30 34 A F H > S+ 0 0 83 1,-0.2 4,-0.9 2,-0.2 3,-0.2 0.895 110.0 44.6 -72.2 -40.9 19.5 11.9 41.1 31 35 A A H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.741 104.0 64.4 -73.9 -25.4 21.7 13.4 38.3 32 36 A E H X S+ 0 0 1 -4,-1.1 4,-3.0 2,-0.2 5,-0.2 0.849 95.2 61.1 -65.1 -33.4 22.7 16.3 40.6 33 37 A R H X S+ 0 0 17 -4,-0.9 4,-2.1 -3,-0.2 -1,-0.2 0.965 108.6 41.4 -53.2 -57.2 24.4 13.7 42.7 34 38 A T H X S+ 0 0 0 -4,-0.9 4,-2.4 1,-0.2 -2,-0.2 0.898 114.9 50.4 -58.4 -46.7 26.6 12.8 39.8 35 39 A R H X S+ 0 0 42 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.858 108.8 52.3 -64.3 -34.8 27.1 16.4 38.8 36 40 A L H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 -1,-0.2 0.924 111.9 46.2 -65.3 -43.8 28.1 17.4 42.4 37 41 A V H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.884 109.9 54.8 -65.4 -38.0 30.6 14.6 42.5 38 42 A L H <>S+ 0 0 1 -4,-2.4 5,-2.8 2,-0.2 -1,-0.2 0.878 113.3 41.4 -63.4 -39.6 31.9 15.7 39.0 39 43 A K H ><5S+ 0 0 112 -4,-2.0 3,-1.9 3,-0.2 -2,-0.2 0.957 112.4 53.2 -72.8 -51.5 32.5 19.2 40.2 40 44 A A H 3<5S+ 0 0 36 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.880 115.2 40.9 -50.9 -44.7 34.0 18.3 43.6 41 45 A K T 3<5S- 0 0 20 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.426 109.2-125.2 -86.0 1.8 36.5 16.0 42.0 42 46 A G T < 5 + 0 0 65 -3,-1.9 2,-0.5 1,-0.2 -3,-0.2 0.938 45.5 172.6 54.6 51.6 37.2 18.5 39.2 43 47 A I < - 0 0 10 -5,-2.8 2,-0.3 -6,-0.1 -1,-0.2 -0.810 33.2-124.3 -97.3 130.3 36.5 16.0 36.4 44 48 A R + 0 0 176 -2,-0.5 -24,-1.4 -26,-0.2 2,-0.3 -0.535 50.1 145.8 -71.7 134.0 36.3 17.3 32.8 45 49 A H E -b 20 0B 66 -26,-0.3 2,-0.3 -2,-0.3 -24,-0.2 -0.979 41.5-130.9-162.2 167.4 33.0 16.4 31.3 46 50 A E E -b 21 0B 62 -26,-1.6 -24,-2.1 -2,-0.3 2,-0.4 -0.872 22.6-138.5-124.2 157.2 30.3 17.3 28.9 47 51 A V E -b 22 0B 60 -2,-0.3 2,-0.5 -26,-0.2 -24,-0.2 -0.972 14.4-173.9-125.1 134.6 26.5 17.3 29.6 48 52 A I E -b 23 0B 22 -26,-2.4 -24,-2.5 -2,-0.4 2,-0.3 -0.974 20.1-148.1-124.1 111.7 23.7 16.2 27.4 49 53 A N E -b 24 0B 15 -2,-0.5 -44,-2.1 -46,-0.4 2,-0.4 -0.648 10.3-141.6 -83.6 137.8 20.3 16.9 28.9 50 54 A I B -a 5 0A 0 -26,-3.6 2,-1.6 -2,-0.3 -44,-0.2 -0.834 12.3-129.8-103.3 132.9 17.5 14.5 28.1 51 55 A N > - 0 0 11 -46,-2.2 3,-1.1 -2,-0.4 -44,-0.2 -0.650 27.7-174.9 -79.1 92.4 13.9 15.6 27.5 52 56 A L T 3 S+ 0 0 30 -2,-1.6 3,-0.4 1,-0.3 -1,-0.2 0.717 81.3 53.0 -64.1 -21.7 12.4 13.1 30.0 53 57 A K T 3 S+ 0 0 72 1,-0.2 -1,-0.3 176,-0.2 -2,-0.1 0.653 130.2 17.0 -87.1 -14.7 8.9 14.1 29.0 54 58 A N S < S- 0 0 71 -3,-1.1 -47,-1.8 176,-0.1 -3,-0.2 -0.400 90.7-178.2-153.6 64.3 9.7 13.5 25.3 55 59 A K - 0 0 58 -3,-0.4 2,-0.2 -49,-0.3 -49,-0.2 -0.353 29.9-106.9 -79.4 149.7 12.9 11.4 25.2 56 60 A P > - 0 0 0 0, 0.0 3,-2.1 0, 0.0 4,-0.4 -0.485 21.8-132.7 -70.1 131.2 14.9 10.1 22.2 57 61 A E G > S+ 0 0 127 1,-0.3 3,-1.1 -2,-0.2 4,-0.2 0.781 104.6 65.5 -55.7 -30.3 14.6 6.4 21.4 58 62 A W G > S+ 0 0 7 1,-0.2 3,-1.4 -49,-0.2 4,-0.3 0.713 85.8 73.9 -67.2 -18.4 18.3 6.1 21.1 59 63 A F G X> S+ 0 0 0 -3,-2.1 4,-2.0 1,-0.3 3,-1.7 0.803 83.5 63.5 -66.1 -29.9 18.6 7.0 24.8 60 64 A F G <4 S+ 0 0 93 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.664 94.8 62.9 -68.5 -12.5 17.4 3.5 25.8 61 65 A K G <4 S+ 0 0 157 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.658 105.3 46.3 -80.4 -19.3 20.6 2.4 24.1 62 66 A K T <4 S+ 0 0 33 -3,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.842 134.2 8.8 -86.2 -42.8 22.4 4.4 26.8 63 67 A N >< - 0 0 3 -4,-2.0 3,-0.7 1,-0.1 -1,-0.3 -0.961 62.4-149.5-143.0 119.9 20.3 3.0 29.6 64 68 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.854 103.0 52.9 -56.9 -35.2 17.9 0.1 29.2 65 69 A F T 3 S- 0 0 124 2,-0.1 -5,-0.1 -3,-0.1 0, 0.0 0.764 105.8-131.8 -72.3 -27.9 15.7 1.7 32.0 66 70 A G < + 0 0 0 -3,-0.7 2,-0.3 1,-0.3 -6,-0.1 0.800 60.7 121.8 82.2 29.1 15.6 5.0 30.3 67 71 A L - 0 0 88 2,-0.1 -1,-0.3 -8,-0.1 -2,-0.1 -0.810 53.4 -86.3-123.4 164.5 16.5 7.2 33.2 68 72 A V S S+ 0 0 15 -2,-0.3 -37,-0.2 12,-0.1 14,-0.2 -0.817 83.8 59.4-110.7 154.6 19.1 9.8 34.1 69 73 A P + 0 0 3 0, 0.0 12,-0.9 0, 0.0 2,-0.3 0.490 60.8 155.3 -80.0 164.8 21.9 10.0 35.2 70 74 A V E -CD 23 80B 0 -47,-1.1 -47,-3.3 10,-0.2 2,-0.3 -0.958 26.2-150.5-152.5 131.2 24.0 8.0 32.9 71 75 A L E -CD 22 79B 0 8,-2.3 8,-1.8 -2,-0.3 2,-0.4 -0.826 10.0-173.0-105.7 147.1 27.7 8.3 32.2 72 76 A E E -CD 21 78B 16 -51,-2.4 -51,-2.6 -2,-0.3 6,-0.2 -0.974 8.2-162.5-139.6 122.3 29.5 7.5 29.0 73 77 A N E > -C 20 0B 9 4,-1.5 3,-2.4 -2,-0.4 -58,-0.4 -0.475 38.7 -93.5-101.1 176.0 33.3 7.6 28.6 74 78 A S T 3 S+ 0 0 47 -55,-0.5 -57,-0.1 1,-0.3 -59,-0.1 0.800 125.1 58.2 -57.0 -31.2 35.6 7.7 25.5 75 79 A Q T 3 S- 0 0 147 2,-0.1 -1,-0.3 -61,-0.1 -58,-0.0 0.528 120.2-113.1 -76.3 -3.8 35.9 3.9 25.5 76 80 A G < + 0 0 39 -3,-2.4 2,-0.3 1,-0.3 -2,-0.2 0.648 62.4 156.0 82.5 15.3 32.1 3.9 25.1 77 81 A Q - 0 0 107 1,-0.0 -4,-1.5 2,-0.0 2,-0.4 -0.580 28.1-152.8 -76.7 132.9 31.4 2.4 28.6 78 82 A L E -D 72 0B 63 -2,-0.3 2,-0.4 -6,-0.2 -6,-0.2 -0.920 14.2-179.7-113.1 133.3 27.9 3.2 30.0 79 83 A I E -D 71 0B 30 -8,-1.8 -8,-2.3 -2,-0.4 2,-0.2 -0.992 5.7-177.3-131.7 124.3 27.1 3.3 33.7 80 84 A Y E +D 70 0B 73 -2,-0.4 -10,-0.2 -10,-0.2 4,-0.1 -0.757 42.0 70.7-119.9 171.3 23.7 4.1 35.2 81 85 A E S > S- 0 0 97 -12,-0.9 4,-2.6 -2,-0.2 3,-0.4 0.654 74.9-117.9 88.4 112.7 22.1 4.5 38.7 82 86 A S H > S+ 0 0 5 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.869 111.0 48.9 -46.1 -51.6 23.3 7.7 40.4 83 87 A A H > S+ 0 0 22 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.887 113.3 48.4 -60.5 -39.3 25.0 6.1 43.4 84 88 A I H > S+ 0 0 82 -3,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.934 110.9 49.9 -65.8 -46.2 26.9 3.7 41.1 85 89 A T H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.890 113.4 48.1 -59.3 -39.1 28.0 6.5 38.7 86 90 A C H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.937 110.9 47.6 -67.1 -50.5 29.2 8.5 41.8 87 91 A E H X S+ 0 0 64 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.888 112.9 52.3 -58.8 -36.7 31.1 5.6 43.3 88 92 A Y H X S+ 0 0 57 -4,-2.5 4,-3.0 -5,-0.2 5,-0.2 0.931 106.8 50.6 -64.5 -46.9 32.6 5.0 39.9 89 93 A L H X S+ 0 0 0 -4,-2.2 4,-1.2 1,-0.2 -1,-0.2 0.870 109.5 52.2 -60.1 -37.5 33.7 8.7 39.5 90 94 A D H < S+ 0 0 4 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.898 116.4 38.7 -67.9 -38.3 35.4 8.6 42.9 91 95 A E H < S+ 0 0 130 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.888 118.0 45.6 -79.3 -41.2 37.4 5.4 42.1 92 96 A A H < S+ 0 0 51 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.598 106.0 64.2 -81.2 -12.8 38.3 6.1 38.4 93 97 A Y S < S- 0 0 55 -4,-1.2 -50,-0.1 -5,-0.2 0, 0.0 -0.862 80.5-109.8-119.9 151.8 39.4 9.7 38.8 94 98 A P + 0 0 104 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.050 67.8 70.2 -64.0 170.1 42.3 11.5 40.5 95 99 A G S S- 0 0 57 2,-0.0 2,-0.2 3,-0.0 -54,-0.1 -0.483 91.2 -32.8 111.3 176.1 41.8 13.8 43.5 96 100 A K S S- 0 0 89 -2,-0.2 2,-0.0 1,-0.1 0, 0.0 -0.526 72.2-108.3 -71.8 136.6 40.9 13.4 47.2 97 101 A K - 0 0 90 -2,-0.2 -1,-0.1 1,-0.1 4,-0.1 -0.308 17.6-157.4 -64.7 148.1 38.4 10.5 47.7 98 102 A L S S+ 0 0 19 69,-0.1 70,-2.9 2,-0.1 71,-0.3 0.550 83.9 58.3 -98.4 -16.8 34.9 11.4 48.6 99 103 A L S S- 0 0 19 68,-0.2 7,-0.1 69,-0.1 -2,-0.1 -0.887 96.1-107.7-113.3 144.0 34.5 8.0 50.1 100 104 A P - 0 0 32 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 -0.296 11.7-141.0 -67.0 155.3 36.7 6.7 52.9 101 105 A D S S+ 0 0 138 -4,-0.1 3,-0.0 5,-0.0 -2,-0.0 0.775 79.1 96.8 -83.5 -30.0 39.3 4.0 52.2 102 106 A D S > S- 0 0 60 1,-0.1 4,-2.8 2,-0.0 5,-0.2 -0.454 74.1-141.5 -66.1 122.3 38.4 2.3 55.5 103 107 A P H > S+ 0 0 97 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.902 99.0 42.9 -49.0 -54.0 35.9 -0.5 55.0 104 108 A Y H > S+ 0 0 159 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.930 115.1 48.7 -64.0 -45.6 33.9 0.1 58.1 105 109 A E H > S+ 0 0 106 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.888 113.6 48.1 -61.2 -38.2 33.8 3.9 57.7 106 110 A K H X S+ 0 0 56 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.908 107.9 54.1 -68.5 -41.3 32.8 3.4 54.0 107 111 A A H X S+ 0 0 29 -4,-2.6 4,-1.8 -5,-0.2 -1,-0.2 0.787 104.1 58.5 -62.7 -25.9 30.1 0.9 55.0 108 112 A C H X S+ 0 0 34 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.900 102.4 49.8 -71.1 -43.4 28.8 3.6 57.4 109 113 A Q H X S+ 0 0 11 -4,-1.4 4,-2.2 1,-0.2 -2,-0.2 0.919 112.1 51.3 -60.2 -39.4 28.2 6.1 54.6 110 114 A K H X S+ 0 0 116 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.867 109.0 49.1 -63.9 -39.6 26.4 3.3 52.8 111 115 A M H X S+ 0 0 105 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.851 109.1 52.9 -71.2 -33.8 24.2 2.6 55.9 112 116 A I H X S+ 0 0 12 -4,-2.5 4,-1.3 2,-0.2 -2,-0.2 0.916 106.8 52.4 -67.8 -39.2 23.4 6.3 56.1 113 117 A L H >X S+ 0 0 31 -4,-2.2 4,-1.8 1,-0.2 3,-0.5 0.903 108.1 51.4 -60.7 -38.4 22.3 6.3 52.5 114 118 A E H 3< S+ 0 0 136 -4,-1.6 -1,-0.2 1,-0.2 4,-0.2 0.902 105.5 57.0 -62.7 -39.6 20.0 3.3 53.3 115 119 A L H 3< S+ 0 0 41 -4,-2.0 -1,-0.2 1,-0.2 3,-0.2 0.776 114.3 37.3 -59.9 -30.8 18.7 5.4 56.2 116 120 A F H X< S+ 0 0 0 -4,-1.3 3,-2.9 -3,-0.5 -1,-0.2 0.623 84.4 102.3 -97.8 -18.3 17.7 8.2 53.7 117 121 A S T 3< S+ 0 0 61 -4,-1.8 4,-0.4 1,-0.3 -1,-0.1 0.574 75.7 62.2 -44.8 -15.4 16.6 6.0 50.8 118 122 A K T 3> S+ 0 0 115 -3,-0.2 4,-1.4 -4,-0.2 -1,-0.3 0.734 87.2 72.5 -86.0 -23.3 12.9 6.6 51.8 119 123 A V H <> S+ 0 0 4 -3,-2.9 4,-3.0 1,-0.2 3,-0.3 0.917 88.6 56.6 -58.8 -52.4 13.0 10.4 51.2 120 124 A P H > S+ 0 0 24 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.862 110.8 46.3 -49.9 -38.7 13.1 10.4 47.3 121 125 A S H > S+ 0 0 75 -4,-0.4 4,-1.9 -3,-0.3 -2,-0.2 0.839 112.2 50.9 -73.5 -32.1 9.9 8.4 47.2 122 126 A L H X S+ 0 0 9 -4,-1.4 4,-2.7 -3,-0.3 -1,-0.2 0.905 105.9 54.9 -69.8 -42.3 8.3 10.7 49.8 123 127 A V H X S+ 0 0 12 -4,-3.0 4,-2.6 2,-0.2 -1,-0.2 0.868 107.8 50.9 -58.8 -37.2 9.3 13.8 47.8 124 128 A G H < S+ 0 0 21 -4,-1.3 4,-0.5 -5,-0.3 -1,-0.2 0.951 112.1 45.0 -65.2 -49.2 7.5 12.2 44.9 125 129 A S H < S+ 0 0 71 -4,-1.9 3,-0.4 1,-0.2 -2,-0.2 0.824 114.1 52.2 -62.9 -33.0 4.3 11.6 46.9 126 130 A F H >< S+ 0 0 14 -4,-2.7 3,-3.7 1,-0.2 -2,-0.2 0.985 100.2 57.1 -67.7 -59.1 4.6 15.0 48.4 127 131 A I T 3< S+ 0 0 29 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.647 106.3 57.2 -47.5 -13.0 4.9 17.0 45.1 128 132 A R T 3 S+ 0 0 119 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.2 0.175 79.8 126.7-106.0 16.6 1.5 15.2 44.4 129 133 A S < - 0 0 36 -3,-3.7 3,-0.1 1,-0.1 -3,-0.1 -0.300 34.8-175.7 -70.6 159.3 -0.3 16.6 47.5 130 134 A Q + 0 0 173 1,-0.3 2,-0.2 -2,-0.0 -1,-0.1 0.699 56.8 23.9-123.9 -46.0 -3.6 18.4 47.1 131 135 A N S > S- 0 0 69 1,-0.0 4,-2.3 0, 0.0 -1,-0.3 -0.706 82.0 -98.0-122.4 174.0 -4.9 19.8 50.3 132 136 A K H > S+ 0 0 157 -2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.763 121.2 57.4 -62.0 -26.2 -3.6 20.9 53.7 133 137 A E H > S+ 0 0 126 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.948 106.9 43.6 -72.1 -49.4 -4.6 17.5 55.1 134 138 A D H > S+ 0 0 61 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.947 116.0 53.3 -57.3 -46.0 -2.5 15.4 52.7 135 139 A Y H X S+ 0 0 60 -4,-2.3 4,-2.4 2,-0.2 3,-0.4 0.913 106.2 49.5 -52.6 -53.4 0.2 18.0 53.4 136 140 A A H X S+ 0 0 54 -4,-2.6 4,-1.4 1,-0.3 -1,-0.2 0.931 112.1 48.9 -56.2 -47.1 -0.0 17.6 57.1 137 141 A G H X S+ 0 0 42 -4,-2.4 4,-1.0 1,-0.2 -1,-0.3 0.773 110.0 52.3 -65.2 -25.1 0.2 13.9 56.8 138 142 A L H X S+ 0 0 13 -4,-1.6 4,-2.1 -3,-0.4 5,-0.2 0.852 103.8 56.6 -77.9 -35.5 3.2 14.3 54.5 139 143 A K H X S+ 0 0 49 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.845 106.0 50.9 -64.0 -33.3 5.0 16.5 56.9 140 144 A E H X S+ 0 0 98 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.843 108.7 51.3 -73.3 -33.4 4.8 13.8 59.6 141 145 A E H X S+ 0 0 104 -4,-1.0 4,-1.2 2,-0.2 -2,-0.2 0.900 112.9 44.1 -70.0 -41.6 6.2 11.1 57.2 142 146 A F H X S+ 0 0 1 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.892 109.4 60.4 -67.6 -38.8 9.2 13.3 56.3 143 147 A R H X S+ 0 0 37 -4,-1.9 4,-1.2 1,-0.2 -2,-0.2 0.859 102.0 50.6 -55.8 -41.9 9.5 14.1 60.0 144 148 A K H X S+ 0 0 89 -4,-1.6 4,-1.0 1,-0.2 -1,-0.2 0.882 112.1 47.1 -67.5 -36.4 10.1 10.5 61.0 145 149 A E H X S+ 0 0 21 -4,-1.2 4,-1.1 1,-0.2 -2,-0.2 0.838 106.5 57.6 -74.3 -32.3 12.8 10.1 58.4 146 150 A F H X S+ 0 0 1 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.814 102.4 55.2 -67.8 -30.1 14.6 13.4 59.4 147 151 A T H X S+ 0 0 43 -4,-1.2 4,-2.1 2,-0.2 -1,-0.2 0.874 100.5 58.1 -70.8 -37.6 15.0 12.1 63.0 148 152 A K H X S+ 0 0 68 -4,-1.0 4,-0.9 1,-0.2 -1,-0.2 0.900 111.8 43.5 -58.1 -37.2 16.7 9.0 61.8 149 153 A L H X S+ 0 0 0 -4,-1.1 4,-1.5 1,-0.2 -2,-0.2 0.821 109.1 55.2 -77.7 -33.6 19.3 11.3 60.2 150 154 A E H X S+ 0 0 18 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.834 101.8 58.7 -70.3 -29.5 19.5 13.7 63.1 151 155 A E H X S+ 0 0 112 -4,-2.1 4,-3.5 2,-0.2 -1,-0.2 0.893 101.7 55.2 -65.5 -37.8 20.4 10.8 65.4 152 156 A V H X S+ 0 0 21 -4,-0.9 4,-3.5 2,-0.2 5,-0.2 0.961 113.1 39.9 -58.6 -53.7 23.5 10.0 63.2 153 157 A L H X S+ 0 0 3 -4,-1.5 4,-3.7 2,-0.2 5,-0.3 0.866 114.1 56.1 -62.4 -37.0 24.8 13.5 63.6 154 158 A T H < S+ 0 0 54 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.962 113.8 39.4 -58.8 -51.5 23.8 13.5 67.2 155 159 A N H < S+ 0 0 121 -4,-3.5 -2,-0.2 1,-0.2 -1,-0.2 0.944 121.8 42.3 -63.1 -51.1 25.8 10.3 67.7 156 160 A K H < S- 0 0 86 -4,-3.5 -2,-0.2 -5,-0.2 -3,-0.2 0.900 84.4-155.9 -64.8 -45.0 28.8 11.5 65.5 157 161 A K < + 0 0 173 -4,-3.7 2,-0.3 1,-0.3 -3,-0.1 0.773 49.7 125.9 71.0 25.2 28.8 15.1 66.7 158 162 A T S S- 0 0 32 -5,-0.3 -1,-0.3 2,-0.1 6,-0.2 -0.734 73.0-113.2-112.7 164.9 30.5 16.2 63.5 159 163 A T S S+ 0 0 68 -2,-0.3 2,-0.3 -3,-0.1 5,-0.2 0.947 98.2 30.7 -59.9 -52.9 29.5 18.8 61.0 160 164 A F B > S-E 163 0C 23 3,-2.6 3,-1.8 5,-0.1 -2,-0.1 -0.723 90.6-103.1-111.3 159.6 28.7 16.4 58.1 161 165 A F T 3 S+ 0 0 2 1,-0.3 3,-0.1 -2,-0.3 5,-0.1 0.657 121.0 36.5 -52.0 -22.6 27.4 12.9 58.0 162 166 A G T 3 S- 0 0 31 1,-0.3 2,-0.3 3,-0.3 -1,-0.3 0.395 131.4 -58.2-113.2 2.2 30.8 11.4 57.3 163 167 A G B < S-E 160 0C 14 -3,-1.8 -3,-2.6 1,-0.1 -1,-0.3 -0.974 74.7 -53.0 152.5-164.0 32.9 13.7 59.4 164 168 A N S S+ 0 0 109 -2,-0.3 2,-0.4 -5,-0.2 -1,-0.1 0.686 119.5 66.5 -81.0 -19.2 33.8 17.3 59.9 165 169 A S S S- 0 0 92 -5,-0.1 -3,-0.3 -3,-0.1 -5,-0.1 -0.807 97.3-107.6-101.3 142.6 34.6 17.5 56.2 166 170 A I + 0 0 28 -2,-0.4 2,-0.3 -5,-0.1 -2,-0.1 -0.385 49.7 168.3 -66.7 146.2 31.9 17.1 53.6 167 171 A S >> - 0 0 15 -4,-0.1 4,-1.5 -2,-0.1 3,-1.4 -0.852 48.0 -61.3-147.9-175.1 32.0 13.8 51.7 168 172 A M H 3> S+ 0 0 2 -70,-2.9 4,-1.9 1,-0.3 3,-0.3 0.854 123.9 54.2 -38.0 -59.2 30.2 11.4 49.3 169 173 A I H 3> S+ 0 0 0 -71,-0.3 4,-1.2 1,-0.2 -1,-0.3 0.808 105.3 53.6 -52.4 -35.0 27.3 10.8 51.6 170 174 A D H X> S+ 0 0 0 -3,-1.4 4,-2.1 1,-0.2 3,-0.5 0.955 109.9 46.8 -66.0 -47.9 26.5 14.5 52.0 171 175 A Y H 3< S+ 0 0 7 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.815 107.6 59.7 -61.3 -33.2 26.4 15.0 48.2 172 176 A L H 3< S+ 0 0 9 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.816 116.0 29.7 -68.3 -32.4 24.2 11.9 47.8 173 177 A I H XX S+ 0 0 0 -4,-1.2 3,-1.1 -3,-0.5 4,-0.8 0.716 98.4 86.9-101.7 -19.2 21.4 13.2 50.0 174 178 A W H >X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 3,-0.9 0.804 74.7 66.7 -48.6 -48.0 21.6 17.0 49.5 175 179 A P H 3> S+ 0 0 0 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.827 101.3 49.8 -46.3 -40.4 19.5 17.4 46.3 176 180 A W H <> S+ 0 0 6 -3,-1.1 4,-0.7 2,-0.2 -2,-0.2 0.834 111.8 46.8 -73.1 -30.0 16.3 16.4 48.1 177 181 A F H XX S+ 0 0 0 -3,-0.9 3,-1.0 -4,-0.8 4,-0.7 0.891 104.8 62.9 -75.7 -36.1 17.0 18.8 50.9 178 182 A E H 3< S+ 0 0 18 -4,-2.9 4,-0.5 1,-0.3 3,-0.4 0.888 108.3 41.8 -51.9 -41.6 17.8 21.4 48.3 179 183 A R H 3X S+ 0 0 8 -4,-1.4 4,-1.8 -5,-0.2 -1,-0.3 0.621 87.8 93.6 -83.4 -13.1 14.2 21.1 47.1 180 184 A L H <<>S+ 0 0 6 -3,-1.0 5,-1.6 -4,-0.7 6,-0.2 0.894 88.9 47.5 -42.7 -50.5 12.7 21.0 50.6 181 185 A E T ><5S+ 0 0 53 -4,-0.7 3,-4.4 -3,-0.4 5,-0.2 0.986 109.4 47.7 -55.5 -70.9 12.2 24.8 50.5 182 186 A A T 345S+ 0 0 9 -4,-0.5 -1,-0.2 1,-0.3 -2,-0.2 0.711 113.5 53.6 -46.2 -23.0 10.6 25.1 47.1 183 187 A M T 3<5S- 0 0 13 -4,-1.8 -1,-0.3 -3,-0.1 -2,-0.2 0.354 110.6-124.2 -96.4 4.3 8.4 22.2 48.3 184 188 A K T < 5S+ 0 0 115 -3,-4.4 -3,-0.2 -5,-0.2 -2,-0.1 0.954 74.0 121.9 51.4 59.5 7.3 24.0 51.4 185 189 A L > < + 0 0 1 -5,-1.6 3,-0.5 -4,-0.1 -4,-0.2 0.073 27.9 110.0-136.3 22.8 8.4 21.2 53.8 186 190 A N G > + 0 0 58 1,-0.2 3,-3.3 -6,-0.2 2,-0.7 0.855 60.8 75.2 -70.2 -37.6 10.9 23.0 56.0 187 191 A E G 3 S+ 0 0 92 1,-0.3 -1,-0.2 2,-0.2 4,-0.2 0.230 87.1 71.4 -62.4 22.7 8.8 22.9 59.2 188 192 A C G < S+ 0 0 1 -2,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.559 92.5 50.5-109.6 -20.4 9.9 19.3 59.1 189 193 A V S < S+ 0 0 0 -3,-3.3 3,-0.5 1,-0.1 7,-0.3 0.281 87.4 87.9-100.5 7.6 13.6 20.0 60.1 190 194 A D S S+ 0 0 74 -4,-0.3 -1,-0.1 1,-0.2 -2,-0.1 0.934 88.3 47.2 -69.9 -48.6 12.5 22.2 63.0 191 195 A H S S+ 0 0 123 1,-0.2 -1,-0.2 -4,-0.2 -2,-0.1 0.393 108.6 65.0 -74.9 5.2 12.4 19.3 65.5 192 196 A T > + 0 0 2 -3,-0.5 4,-1.4 1,-0.1 -1,-0.2 -0.748 63.6 172.2-130.5 80.9 15.8 18.3 64.0 193 197 A P H > S+ 0 0 77 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.906 75.4 46.5 -54.5 -55.9 18.3 21.0 64.9 194 198 A K H > S+ 0 0 56 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.874 110.7 53.4 -60.1 -40.5 21.6 19.5 63.8 195 199 A L H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.857 108.4 52.1 -63.2 -34.1 20.1 18.4 60.5 196 200 A K H X S+ 0 0 99 -4,-1.4 4,-1.0 -7,-0.3 -1,-0.2 0.842 108.9 48.4 -71.4 -34.6 19.0 22.0 60.0 197 201 A L H >X S+ 0 0 123 -4,-1.7 4,-2.0 2,-0.2 3,-0.5 0.913 107.4 57.1 -70.5 -39.7 22.5 23.3 60.7 198 202 A W H 3X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.3 -2,-0.2 0.893 102.1 54.8 -55.8 -43.5 23.9 20.7 58.2 199 203 A M H 3X S+ 0 0 9 -4,-1.7 4,-1.7 1,-0.2 -1,-0.3 0.859 109.3 48.6 -59.8 -34.5 21.7 22.2 55.6 200 204 A A H < S+ 0 0 0 -4,-2.3 3,-2.3 1,-0.2 6,-0.2 0.922 102.1 55.3 -69.5 -44.9 26.0 22.5 52.9 203 207 A K H 3< S+ 0 0 82 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.722 102.3 60.3 -61.7 -18.0 24.8 25.6 51.1 204 208 A E T 3< S+ 0 0 157 -4,-0.5 -1,-0.3 -3,-0.3 -2,-0.2 0.554 81.6 109.4 -84.6 -8.7 28.1 27.2 52.1 205 209 A D <> - 0 0 23 -3,-2.3 4,-3.5 -4,-0.2 5,-0.2 -0.501 68.6-140.8 -72.2 129.5 29.9 24.5 50.1 206 210 A P H > S+ 0 0 101 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.902 103.5 46.2 -56.8 -43.0 31.6 25.8 46.8 207 211 A T H > S+ 0 0 17 2,-0.2 4,-1.2 1,-0.2 5,-0.1 0.963 117.3 43.0 -64.8 -50.4 30.6 22.7 44.9 208 212 A V H > S+ 0 0 0 1,-0.2 4,-1.0 -6,-0.2 3,-0.3 0.897 114.5 52.0 -60.1 -42.4 27.0 22.8 46.3 209 213 A S H < S+ 0 0 70 -4,-3.5 3,-0.2 1,-0.2 -1,-0.2 0.853 105.8 53.6 -63.7 -38.1 26.8 26.5 45.7 210 214 A A H < S+ 0 0 64 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.773 117.2 36.6 -69.8 -27.8 27.9 26.3 42.1 211 215 A L H < S+ 0 0 18 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.458 85.6 125.5-104.1 -3.6 25.2 23.8 41.2 212 216 A L < - 0 0 67 -4,-1.0 2,-0.3 -3,-0.2 -3,-0.0 -0.315 51.8-140.9 -60.2 133.8 22.4 25.1 43.4 213 217 A T - 0 0 34 1,-0.1 2,-0.1 -2,-0.0 -1,-0.1 -0.721 18.4-106.5 -99.7 148.0 19.2 25.9 41.5 214 218 A S > - 0 0 33 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.382 18.7-130.0 -70.7 148.1 16.9 28.9 42.1 215 219 A E H > S+ 0 0 55 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.878 111.4 52.4 -63.7 -39.3 13.6 28.3 43.8 216 220 A K H > S+ 0 0 140 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.853 109.9 49.6 -64.5 -36.0 11.8 30.2 41.1 217 221 A D H > S+ 0 0 61 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.935 113.9 42.9 -69.7 -47.6 13.5 28.0 38.5 218 222 A W H X S+ 0 0 15 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.858 113.4 54.3 -66.6 -33.5 12.6 24.8 40.2 219 223 A Q H X S+ 0 0 83 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.912 110.9 45.5 -64.8 -42.2 9.1 26.2 40.7 220 224 A G H X S+ 0 0 1 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.903 113.3 49.8 -67.1 -41.9 8.8 26.9 37.0 221 225 A F H X S+ 0 0 9 -4,-2.7 4,-3.5 1,-0.2 -2,-0.2 0.937 110.3 49.9 -62.0 -47.0 10.1 23.5 36.1 222 226 A L H X S+ 0 0 30 -4,-2.8 4,-3.0 2,-0.2 5,-0.2 0.848 105.7 56.8 -62.4 -35.4 7.7 21.8 38.4 223 227 A E H X S+ 0 0 103 -4,-1.7 4,-0.7 2,-0.2 -1,-0.2 0.971 115.9 36.5 -59.7 -52.6 4.7 23.7 37.1 224 228 A L H >X>S+ 0 0 43 -4,-1.8 5,-2.3 2,-0.2 3,-0.9 0.942 118.1 51.0 -64.5 -49.2 5.5 22.5 33.6 225 229 A Y H ><5S+ 0 0 55 -4,-3.5 3,-1.7 1,-0.3 -2,-0.2 0.903 106.0 53.3 -56.3 -47.8 6.6 19.0 34.7 226 230 A L H 3<5S+ 0 0 81 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.741 111.2 49.9 -61.0 -21.1 3.5 18.3 36.8 227 231 A Q H <<5S- 0 0 141 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.538 114.3-121.4 -93.1 -9.6 1.7 19.2 33.6 228 232 A N T <<5 + 0 0 109 -3,-1.7 -3,-0.2 -4,-0.6 -2,-0.1 0.759 48.0 173.8 75.1 24.8 3.8 16.8 31.5 229 233 A S > < - 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