==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-JUL-97 1FHE . COMPND 2 MOLECULE: GLUTATHIONE TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: FASCIOLA HEPATICA; . AUTHOR J.ROSSJOHN,M.W.PARKER . 214 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11625.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 154 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 4.2 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 . 2 0.9 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 . 11 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 18.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 38.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 1 0 2 1 0 0 2 1 0 0 0 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 . 1 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 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 0 113 0, 0.0 26,-0.3 0, 0.0 27,-0.0 0.000 360.0 360.0 360.0 124.1 82.4 89.4 61.2 2 2 A A - 0 0 11 24,-0.4 26,-2.4 1,-0.1 2,-0.3 0.232 360.0-126.2 -53.3-174.3 84.7 89.3 58.1 3 3 A K E -aB 28 58A 57 55,-0.5 55,-1.7 24,-0.2 2,-0.6 -0.927 20.1-172.7-151.5 125.6 87.9 91.5 58.0 4 4 A L E -aB 29 57A 1 24,-1.5 26,-1.5 -2,-0.3 2,-0.3 -0.935 18.0-156.7-118.5 109.6 89.4 94.1 55.6 5 5 A G E +a 30 0A 0 51,-2.7 2,-0.2 -2,-0.6 51,-0.2 -0.605 34.6 112.1 -90.2 146.8 92.9 95.3 56.3 6 6 A Y E -a 31 0A 21 24,-2.4 26,-0.7 -2,-0.3 2,-0.1 -0.833 61.6 -88.7 166.4 159.4 94.5 98.5 55.3 7 7 A W E -a 32 0A 35 24,-0.3 2,-2.8 -2,-0.2 26,-0.2 -0.469 64.8 -74.3 -83.9 161.7 95.7 101.8 56.8 8 8 A K S S+ 0 0 127 24,-2.5 2,-0.3 -2,-0.1 -1,-0.1 -0.277 99.1 113.8 -56.2 78.1 93.4 104.7 57.4 9 9 A L S S- 0 0 7 -2,-2.8 4,-0.4 193,-0.1 3,-0.2 -0.956 73.4-136.4-155.9 133.0 93.5 105.5 53.7 10 10 A R >> + 0 0 2 -2,-0.3 4,-1.3 191,-0.2 3,-0.8 0.741 65.3 135.5 -59.8 -19.8 90.9 105.3 50.9 11 11 A G T 34 S- 0 0 1 1,-0.3 -1,-0.2 2,-0.2 3,-0.1 0.385 88.2 -41.9 9.0-115.6 93.7 103.7 49.0 12 12 A L T 34 S+ 0 0 49 -3,-0.2 4,-0.3 1,-0.1 -1,-0.3 0.034 129.1 82.4-120.3 20.8 92.2 100.7 47.2 13 13 A A T <> S+ 0 0 0 -3,-0.8 4,-0.9 -4,-0.4 -2,-0.2 0.306 72.2 79.1-105.7 4.0 90.1 99.6 50.2 14 14 A Q H X S+ 0 0 0 -4,-1.3 4,-3.1 2,-0.2 3,-0.4 0.974 94.0 40.5 -78.4 -59.8 87.3 102.1 49.4 15 15 A P H > S+ 0 0 11 0, 0.0 4,-3.2 0, 0.0 5,-0.1 0.917 119.5 48.7 -55.6 -40.4 85.4 100.3 46.6 16 16 A V H > S+ 0 0 0 -4,-0.3 4,-0.6 2,-0.2 -2,-0.2 0.805 114.7 44.3 -68.1 -30.7 85.9 97.0 48.5 17 17 A R H X S+ 0 0 1 -4,-0.9 4,-1.3 -3,-0.4 -1,-0.2 0.816 115.7 48.0 -80.7 -33.6 84.7 98.6 51.8 18 18 A L H X S+ 0 0 1 -4,-3.1 4,-2.5 1,-0.2 3,-0.3 0.915 106.1 57.4 -70.3 -46.1 81.8 100.3 50.0 19 19 A F H X S+ 0 0 0 -4,-3.2 4,-1.3 -5,-0.3 -1,-0.2 0.769 107.5 49.8 -57.6 -26.0 80.9 97.1 48.2 20 20 A L H <>S+ 0 0 0 -4,-0.6 5,-2.3 2,-0.2 -1,-0.2 0.842 110.4 46.9 -82.7 -35.5 80.5 95.5 51.7 21 21 A E H ><5S+ 0 0 35 -4,-1.3 3,-1.3 -3,-0.3 -2,-0.2 0.827 110.4 53.6 -73.4 -32.9 78.3 98.2 53.2 22 22 A Y H 3<5S+ 0 0 64 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.934 116.7 38.2 -64.4 -47.2 76.1 98.2 50.1 23 23 A L T 3<5S- 0 0 38 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.2 -0.207 110.3-132.5 -97.0 40.9 75.7 94.4 50.5 24 24 A G T < 5 + 0 0 55 -3,-1.3 2,-0.4 1,-0.1 -3,-0.2 0.451 39.3 170.1 11.7 43.2 75.5 95.0 54.3 25 25 A E < - 0 0 44 -5,-2.3 2,-2.2 1,-0.1 -1,-0.1 -0.611 40.7-123.3 -76.1 127.1 78.0 92.3 55.3 26 26 A E + 0 0 156 -2,-0.4 -24,-0.4 -5,-0.0 2,-0.2 -0.478 50.4 170.3 -71.3 81.0 78.8 92.7 59.0 27 27 A Y - 0 0 15 -2,-2.2 2,-0.2 -26,-0.3 -24,-0.2 -0.503 30.6-135.2 -96.0 163.6 82.6 93.0 58.6 28 28 A E E -a 3 0A 80 -26,-2.4 -24,-1.5 -2,-0.2 2,-0.4 -0.665 20.5-134.3-106.3 164.3 85.4 94.0 60.9 29 29 A E E -a 4 0A 35 -2,-0.2 2,-0.8 -26,-0.2 -24,-0.2 -0.985 9.7-160.3-131.5 129.2 88.2 96.4 60.0 30 30 A H E -a 5 0A 71 -26,-1.5 -24,-2.4 -2,-0.4 26,-0.1 -0.826 24.1-165.6-105.5 92.2 91.9 96.1 60.5 31 31 A L E -a 6 0A 79 -2,-0.8 -24,-0.3 -26,-0.2 2,-0.3 -0.395 5.3-167.3 -79.2 154.6 93.3 99.6 60.2 32 32 A Y E -a 7 0A 14 -26,-0.7 -24,-2.5 -2,-0.1 2,-0.2 -0.817 4.8-175.1-132.7 172.0 96.9 100.6 59.8 33 33 A G - 0 0 9 -2,-0.3 3,-0.3 3,-0.2 7,-0.1 -0.853 42.8 -88.2-153.6-171.2 99.0 103.8 60.0 34 34 A R S > S+ 0 0 154 -2,-0.2 3,-1.0 1,-0.2 4,-0.3 0.860 123.7 55.8 -75.9 -39.1 102.3 105.5 59.6 35 35 A D T 3 S+ 0 0 129 1,-0.3 4,-0.2 2,-0.1 -1,-0.2 0.510 113.4 51.5 -70.1 -0.3 103.4 104.7 63.2 36 36 A D T 3 + 0 0 40 -3,-0.3 4,-0.3 2,-0.1 -1,-0.3 -0.071 61.8 105.8-133.3 39.5 102.7 101.2 61.9 37 37 A R S <> S+ 0 0 154 -3,-1.0 4,-3.8 2,-0.2 -2,-0.1 0.869 103.5 35.4 -78.2 -36.9 104.4 100.3 58.6 38 38 A E H > S+ 0 0 134 -4,-0.3 4,-1.9 2,-0.3 5,-0.3 0.879 110.4 60.8 -76.7 -42.3 106.6 98.2 60.8 39 39 A K H 4 S+ 0 0 101 -4,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.757 118.0 34.8 -56.0 -20.9 103.7 97.4 63.1 40 40 A W H >> S+ 0 0 10 -4,-0.3 3,-2.2 -7,-0.1 4,-1.8 0.862 108.2 65.1 -96.0 -53.4 102.5 95.9 59.9 41 41 A M H >< S+ 0 0 75 -4,-3.8 3,-0.8 1,-0.3 4,-0.4 0.853 102.0 49.0 -34.0 -62.1 105.7 94.6 58.4 42 42 A S T 3< S+ 0 0 109 -4,-1.9 3,-0.4 1,-0.3 -1,-0.3 0.761 115.7 45.6 -55.3 -27.1 106.4 92.1 61.1 43 43 A E T X> S+ 0 0 66 -3,-2.2 3,-2.1 -5,-0.3 4,-0.8 0.696 83.4 95.6 -89.8 -21.6 102.8 90.8 60.6 44 44 A K T << S+ 0 0 51 -4,-1.8 5,-0.3 -3,-0.8 -1,-0.2 0.679 92.5 39.9 -42.6 -24.9 102.9 90.8 56.8 45 45 A F T 34 S+ 0 0 149 -3,-0.4 -1,-0.3 -4,-0.4 -2,-0.1 -0.138 102.8 67.7-122.9 40.4 103.7 87.0 57.0 46 46 A N T <4 S+ 0 0 136 -3,-2.1 -2,-0.1 2,-0.0 -3,-0.1 0.705 82.3 63.4-120.5 -49.5 101.6 85.6 59.8 47 47 A M S < S- 0 0 37 -4,-0.8 -3,-0.1 1,-0.1 -2,-0.1 0.473 109.2-121.7 -59.6 2.2 97.9 85.8 58.8 48 48 A G + 0 0 43 1,-0.2 2,-0.6 2,-0.0 -3,-0.1 0.975 43.1 176.1 53.9 79.3 99.2 83.4 56.1 49 49 A L - 0 0 7 -5,-0.3 -1,-0.2 1,-0.1 15,-0.1 -0.922 32.2-139.7-118.5 106.9 98.4 84.8 52.7 50 50 A D S S+ 0 0 156 -2,-0.6 -1,-0.1 1,-0.3 14,-0.1 0.708 106.6 20.7 -30.3 -33.6 99.7 82.8 49.8 51 51 A L S S- 0 0 126 -3,-0.0 -1,-0.3 2,-0.0 0, 0.0 -0.686 97.5-143.6-142.0 81.0 100.6 86.2 48.3 52 52 A P + 0 0 34 0, 0.0 2,-0.3 0, 0.0 -7,-0.1 0.042 43.1 111.0 -46.2 153.0 100.8 88.7 51.2 53 53 A N - 0 0 66 -9,-0.2 3,-0.1 13,-0.0 -2,-0.0 -0.974 52.8 -46.7 166.1-170.6 99.6 92.3 50.6 54 54 A L S S+ 0 0 20 -2,-0.3 13,-0.2 1,-0.2 -48,-0.1 -0.994 103.4 36.2-144.8 141.3 97.0 94.9 51.5 55 55 A P S S- 0 0 1 0, 0.0 11,-1.2 0, 0.0 2,-0.3 0.440 82.0-174.9 -77.5 139.9 94.0 95.1 51.6 56 56 A Y E - C 0 65A 3 -51,-0.2 -51,-2.7 9,-0.2 2,-0.5 -0.771 14.7-146.1-103.3 148.1 93.8 91.6 53.0 57 57 A Y E -BC 4 64A 1 7,-3.4 7,-0.8 -2,-0.3 2,-0.6 -0.959 9.1-163.7-117.3 122.6 90.6 89.7 53.6 58 58 A I E +BC 3 63A 36 -55,-1.7 -55,-0.5 -2,-0.5 2,-0.3 -0.918 16.6 164.8-110.7 121.4 90.3 87.3 56.5 59 59 A D - 0 0 37 3,-1.8 -57,-0.0 -2,-0.6 -2,-0.0 -0.835 49.2-119.0-125.9 163.1 87.4 84.8 56.5 60 60 A D S S+ 0 0 179 -2,-0.3 3,-0.1 1,-0.1 -1,-0.1 0.813 121.1 28.5 -70.1 -27.5 86.8 81.6 58.5 61 61 A K S S+ 0 0 161 1,-0.2 2,-0.4 -3,-0.0 -1,-0.1 0.881 127.3 30.2 -97.0 -53.0 86.7 80.0 55.1 62 62 A C - 0 0 37 2,-0.0 -3,-1.8 0, 0.0 2,-0.5 -0.888 48.4-163.8-120.4 147.3 88.9 82.1 52.8 63 63 A K E +C 58 0A 96 -2,-0.4 -13,-0.3 -5,-0.2 -5,-0.2 -0.773 31.7 172.7-123.0 81.4 92.0 84.3 53.3 64 64 A L E -C 57 0A 46 -7,-0.8 -7,-3.4 -2,-0.5 2,-0.3 -0.512 17.4-165.1 -95.2 161.6 92.2 86.4 50.2 65 65 A T E +C 56 0A 14 -9,-0.2 -9,-0.2 -2,-0.2 4,-0.1 -0.978 48.2 72.2-141.9 149.3 94.4 89.3 49.1 66 66 A Q S > S- 0 0 100 -11,-1.2 4,-4.1 -2,-0.3 5,-0.4 0.531 74.9-115.5 106.8 106.8 94.1 91.9 46.3 67 67 A S T 4 S+ 0 0 9 1,-0.3 5,-0.1 -13,-0.2 -1,-0.0 0.833 118.8 39.5 -30.6 -56.5 91.5 94.6 46.5 68 68 A V T >> S+ 0 0 32 1,-0.2 4,-3.7 2,-0.2 3,-2.5 0.942 116.1 48.4 -64.7 -51.2 89.7 93.2 43.4 69 69 A A H 3> S+ 0 0 31 1,-0.3 4,-1.2 2,-0.2 -2,-0.2 0.858 109.4 55.8 -58.3 -31.5 90.2 89.5 44.4 70 70 A I H 3< S+ 0 0 0 -4,-4.1 -1,-0.3 1,-0.1 -2,-0.2 0.479 116.9 37.2 -78.9 -0.1 88.9 90.6 47.8 71 71 A M H X4 S+ 0 0 3 -3,-2.5 3,-0.5 -5,-0.4 4,-0.3 0.737 109.1 57.0-113.3 -51.3 85.8 91.9 45.9 72 72 A R H >X S+ 0 0 72 -4,-3.7 3,-2.1 1,-0.3 4,-1.5 0.935 111.2 43.7 -47.7 -58.6 85.2 89.4 43.1 73 73 A Y H 3X S+ 0 0 43 -4,-1.2 4,-0.9 1,-0.3 -1,-0.3 0.729 110.6 56.4 -62.4 -24.3 84.9 86.4 45.5 74 74 A I H <4 S+ 0 0 0 -3,-0.5 -1,-0.3 -5,-0.2 -2,-0.2 0.390 106.2 52.6 -86.9 1.7 82.8 88.6 47.8 75 75 A A H X4>S+ 0 0 0 -3,-2.1 5,-1.0 -4,-0.3 3,-1.0 0.690 101.7 56.8-102.2 -32.5 80.5 89.1 44.8 76 76 A D H ><5S+ 0 0 110 -4,-1.5 3,-1.5 1,-0.3 -2,-0.2 0.827 96.7 64.3 -67.2 -30.9 80.2 85.3 44.2 77 77 A K T 3<5S+ 0 0 89 -4,-0.9 -1,-0.3 1,-0.3 -2,-0.1 0.758 117.9 28.1 -61.8 -23.3 78.9 85.1 47.7 78 78 A H T < 5S- 0 0 79 -3,-1.0 -1,-0.3 -5,-0.0 -2,-0.3 0.057 110.9-126.6-122.3 18.1 76.1 87.2 46.3 79 79 A G T < 5 + 0 0 55 -3,-1.5 -3,-0.3 -6,-0.1 3,-0.1 0.846 61.9 138.6 31.0 72.1 76.5 85.9 42.7 80 80 A M < + 0 0 51 -5,-1.0 2,-1.1 -8,-0.2 -4,-0.1 0.586 40.1 90.0-113.4 -20.1 76.8 89.3 41.0 81 81 A L S S- 0 0 3 -9,-0.2 10,-0.2 1,-0.2 11,-0.1 0.071 101.0-106.4 -70.5 31.2 79.6 88.6 38.5 82 82 A G - 0 0 20 -2,-1.1 -1,-0.2 -3,-0.1 6,-0.0 -0.181 20.2-118.3 75.0-171.3 76.9 87.6 36.0 83 83 A T S S+ 0 0 114 1,-0.2 -1,-0.1 -3,-0.1 -2,-0.1 0.555 83.3 72.9-136.1 -42.6 76.1 84.1 34.8 84 84 A T S > S- 0 0 67 1,-0.1 4,-3.4 0, 0.0 5,-0.4 -0.714 80.2-125.6 -87.8 126.4 76.7 83.8 31.1 85 85 A P H > S+ 0 0 77 0, 0.0 4,-0.8 0, 0.0 -1,-0.1 0.801 111.2 54.1 -33.9 -43.1 80.3 83.7 30.0 86 86 A E H >> S+ 0 0 146 1,-0.2 3,-1.3 2,-0.2 4,-0.9 0.989 117.0 33.2 -58.4 -62.9 79.5 86.6 27.6 87 87 A E H 3> S+ 0 0 123 1,-0.3 4,-0.8 -3,-0.2 3,-0.3 0.803 112.8 62.7 -64.0 -31.6 78.1 88.8 30.3 88 88 A R H 3X S+ 0 0 96 -4,-3.4 4,-0.7 1,-0.2 -1,-0.3 0.668 102.3 53.5 -68.6 -15.4 80.5 87.5 32.9 89 89 A A H X S+ 0 0 6 -4,-0.9 3,-1.3 2,-0.2 4,-0.7 0.963 105.2 52.4 -68.7 -54.1 85.3 97.1 33.2 95 95 A E H 3X S+ 0 0 17 -4,-1.5 4,-0.9 1,-0.3 -1,-0.2 0.717 103.2 65.9 -55.9 -16.1 87.3 96.6 36.3 96 96 A G H 3X S+ 0 0 33 -4,-1.6 4,-1.5 1,-0.2 3,-0.4 0.927 108.2 34.2 -69.9 -45.0 90.1 96.5 33.8 97 97 A A H << S+ 0 0 31 -3,-1.3 4,-0.4 -4,-1.0 -1,-0.2 0.341 111.0 67.2 -89.4 4.8 89.5 100.1 32.9 98 98 A A H X S+ 0 0 1 -4,-0.7 4,-0.8 2,-0.1 -1,-0.2 0.650 111.4 32.4 -93.4 -22.6 88.6 100.7 36.5 99 99 A M H X S+ 0 0 41 -4,-0.9 4,-3.2 -3,-0.4 5,-0.5 0.679 104.8 73.3-101.1 -28.7 92.2 100.0 37.4 100 100 A D H X S+ 0 0 119 -4,-1.5 4,-1.8 3,-0.2 -3,-0.2 0.884 105.9 42.0 -50.4 -39.1 93.6 101.4 34.2 101 101 A L H > S+ 0 0 23 -4,-0.4 4,-0.9 2,-0.2 5,-0.3 0.982 117.5 38.9 -69.1 -83.4 92.6 104.7 35.8 102 102 A R H X S+ 0 0 30 -4,-0.8 4,-3.6 1,-0.2 -2,-0.2 0.738 121.0 49.7 -40.8 -32.4 93.7 104.5 39.4 103 103 A I H X S+ 0 0 97 -4,-3.2 4,-1.7 2,-0.2 5,-0.3 0.965 105.9 52.0 -75.0 -54.7 96.8 102.6 38.2 104 104 A G H < S+ 0 0 12 -4,-1.8 -1,-0.2 -5,-0.5 -2,-0.2 0.561 126.0 30.9 -58.4 -4.7 97.8 105.1 35.6 105 105 A F H >X S+ 0 0 38 -4,-0.9 3,-1.9 -3,-0.1 4,-0.5 0.667 105.6 68.7-119.5 -42.0 97.5 107.7 38.4 106 106 A G H >< S+ 0 0 21 -4,-3.6 3,-1.4 -5,-0.3 4,-0.4 0.868 96.8 57.2 -48.3 -42.7 98.5 105.8 41.5 107 107 A R T 3< S+ 0 0 197 -4,-1.7 4,-0.3 1,-0.3 -1,-0.3 0.802 112.2 44.0 -59.3 -28.0 102.0 105.5 40.3 108 108 A V T <4 S+ 0 0 23 -3,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.376 95.7 76.6 -99.8 3.6 101.9 109.3 40.2 109 109 A C S << S+ 0 0 7 -3,-1.4 100,-0.6 -4,-0.5 99,-0.3 0.546 99.7 36.0 -95.5 -4.5 100.2 110.1 43.5 110 110 A Y S S+ 0 0 107 -4,-0.4 -1,-0.1 -3,-0.3 -2,-0.1 0.593 92.1 97.3-117.7 -19.8 103.1 109.6 45.9 111 111 A N S > S- 0 0 56 -4,-0.3 3,-2.1 1,-0.1 4,-0.2 -0.578 72.4-131.7 -79.9 129.8 106.1 110.8 44.0 112 112 A P T > S+ 0 0 91 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.859 105.4 48.0 -40.7 -51.5 107.3 114.4 44.7 113 113 A K T >> S+ 0 0 124 1,-0.2 4,-1.1 2,-0.1 3,-0.6 0.035 70.4 119.5 -87.3 28.6 107.5 115.3 41.0 114 114 A F H X> + 0 0 34 -3,-2.1 4,-2.4 1,-0.2 3,-0.6 0.933 64.8 71.6 -55.3 -45.0 104.1 114.0 40.0 115 115 A E H <> S+ 0 0 82 -3,-0.6 4,-4.1 1,-0.3 -1,-0.2 0.828 95.0 50.1 -35.4 -54.8 103.2 117.5 39.0 116 116 A E H <> S+ 0 0 125 -3,-0.6 4,-0.8 1,-0.3 -1,-0.3 0.932 117.4 39.9 -54.3 -49.1 105.5 117.3 35.9 117 117 A V H < S+ 0 0 133 -4,-0.8 3,-1.7 1,-0.2 4,-0.3 0.604 105.8 79.2 -95.0 -12.2 100.3 117.1 30.4 121 121 A Y H >X S+ 0 0 105 -4,-0.5 3,-2.5 -3,-0.3 4,-1.6 0.815 78.0 74.6 -65.4 -27.3 98.6 113.9 31.2 122 122 A V T 3< S+ 0 0 38 -4,-1.1 -1,-0.3 1,-0.3 5,-0.1 0.582 80.9 74.3 -60.9 -6.3 95.3 115.8 31.7 123 123 A K T <4 S+ 0 0 136 -3,-1.7 4,-0.5 1,-0.2 -1,-0.3 0.827 105.8 33.6 -73.1 -33.0 95.4 116.0 27.9 124 124 A E T <> S+ 0 0 77 -3,-2.5 4,-3.2 -4,-0.3 5,-0.3 0.710 100.8 81.5 -92.4 -25.8 94.4 112.3 28.0 125 125 A L H X S+ 0 0 14 -4,-1.6 4,-1.6 1,-0.2 -2,-0.2 0.827 97.2 42.4 -51.1 -38.0 92.2 112.6 31.1 126 126 A P H 4 S+ 0 0 22 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.918 113.1 55.2 -75.5 -39.4 89.3 114.0 29.2 127 127 A K H >> S+ 0 0 88 -4,-0.5 4,-1.4 2,-0.2 3,-1.4 0.939 108.8 45.6 -54.0 -54.0 89.9 111.4 26.5 128 128 A T H >X S+ 0 0 35 -4,-3.2 4,-1.7 1,-0.3 3,-0.6 0.936 117.9 43.9 -56.5 -46.8 89.8 108.5 28.9 129 129 A L H 3X S+ 0 0 4 -4,-1.6 4,-1.0 -5,-0.3 -1,-0.3 0.444 103.0 70.3 -77.8 0.3 86.6 110.0 30.4 130 130 A K H <> S+ 0 0 90 -3,-1.4 4,-1.0 -4,-0.3 -1,-0.2 0.852 113.3 25.8 -81.7 -38.2 85.4 110.7 26.9 131 131 A M H < S+ 0 0 6 -4,-0.8 3,-1.1 1,-0.2 2,-0.3 0.665 85.3 164.4 -61.5 -12.0 78.3 105.1 30.6 137 137 A G T 3< - 0 0 29 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.1 -0.005 64.6 -42.6 35.4 -88.4 76.0 106.2 27.7 138 138 A D T 3 S+ 0 0 142 -3,-0.3 -1,-0.2 -2,-0.3 -2,-0.1 0.290 99.2 119.8-152.4 5.4 72.7 106.7 29.4 139 139 A R < - 0 0 155 -3,-1.1 6,-0.1 3,-0.1 3,-0.1 -0.311 69.0-116.2 -79.2 162.1 72.2 103.8 31.8 140 140 A H S S+ 0 0 87 4,-0.7 2,-0.3 1,-0.1 5,-0.2 0.915 93.2 9.8 -62.2 -47.2 71.8 103.9 35.5 141 141 A Y B > S-D 144 0B 14 3,-0.9 3,-2.1 1,-0.1 -1,-0.1 -0.907 86.9 -92.8-135.3 163.3 75.0 102.0 36.4 142 142 A L T 3 S+ 0 0 5 -2,-0.3 -3,-0.1 1,-0.3 -1,-0.1 0.852 120.7 35.4 -36.9 -60.9 78.2 100.9 34.6 143 143 A T T 3 S- 0 0 45 3,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.061 131.0 -70.1 -90.2 24.8 77.0 97.3 33.8 144 144 A G B < S-D 141 0B 12 -3,-2.1 -3,-0.9 1,-0.1 -4,-0.7 -0.774 93.0 -27.5 133.5 -96.2 73.3 98.0 33.1 145 145 A S S S+ 0 0 89 -2,-0.4 2,-0.4 -5,-0.2 -1,-0.1 0.341 110.6 71.3-144.2 5.0 70.8 99.0 35.8 146 146 A S S S- 0 0 86 -5,-0.1 2,-0.3 0, 0.0 -3,-0.2 -0.984 84.5-106.6-133.7 127.8 72.1 97.5 39.1 147 147 A V - 0 0 5 -2,-0.4 2,-0.2 -3,-0.1 -6,-0.0 -0.260 44.0-177.1 -52.6 108.9 75.1 98.6 41.2 148 148 A S >> - 0 0 7 -2,-0.3 3,-2.0 1,-0.0 4,-0.6 -0.625 43.8 -93.7-105.0 166.4 77.8 95.9 40.7 149 149 A H H >> S+ 0 0 4 1,-0.3 3,-0.6 -2,-0.2 4,-0.6 0.787 122.8 59.8 -48.9 -33.9 81.2 95.7 42.4 150 150 A V H 3> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 3,-0.5 0.784 91.8 69.6 -68.1 -26.9 82.8 97.5 39.4 151 151 A D H <> S+ 0 0 0 -3,-2.0 4,-0.6 1,-0.2 -1,-0.2 0.812 98.4 46.7 -62.8 -33.8 80.6 100.6 39.9 152 152 A F H X S+ 0 0 1 -4,-0.8 4,-2.0 -3,-0.4 3,-1.0 0.967 113.8 46.5 -70.4 -55.7 86.0 110.1 40.1 159 159 A D H 3< S+ 0 0 10 -4,-2.6 -1,-0.2 1,-0.3 -3,-0.2 0.642 110.0 61.9 -61.7 -9.2 85.5 111.4 43.6 160 160 A S H >4 S+ 0 0 8 -5,-0.3 3,-0.7 1,-0.1 -1,-0.3 0.847 106.4 39.5 -82.7 -38.3 89.3 110.9 43.6 161 161 A I H XX S+ 0 0 15 -4,-1.2 3,-2.6 -3,-1.0 4,-1.3 0.665 95.0 84.2 -82.7 -17.2 89.8 113.4 40.8 162 162 A R T 3< S+ 0 0 122 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.559 92.6 52.3 -60.4 -4.2 87.2 115.6 42.4 163 163 A Y T <4 S+ 0 0 79 -3,-0.7 -1,-0.3 -5,-0.2 47,-0.2 0.390 125.8 15.0-114.5 -0.1 90.2 116.7 44.4 164 164 A L T <4 S+ 0 0 65 -3,-2.6 -2,-0.2 45,-0.1 -3,-0.1 0.166 132.7 33.0-162.2 27.6 92.7 117.6 41.7 165 165 A A >X + 0 0 5 -4,-1.3 4,-2.6 2,-0.0 3,-2.0 0.148 62.3 133.7-171.6 25.6 90.8 117.9 38.4 166 166 A P H 3> S+ 0 0 54 0, 0.0 4,-2.6 0, 0.0 5,-0.4 0.897 72.0 68.0 -52.6 -39.6 87.3 119.2 39.2 167 167 A H H 34 S+ 0 0 122 1,-0.3 4,-0.3 2,-0.2 -5,-0.1 0.843 114.7 28.5 -45.6 -38.3 87.8 121.6 36.3 168 168 A C H <> S+ 0 0 14 -3,-2.0 4,-0.7 2,-0.2 -1,-0.3 0.701 107.9 70.1 -98.3 -25.0 87.6 118.5 34.1 169 169 A L H >< S+ 0 0 5 -4,-2.6 3,-0.6 1,-0.3 -2,-0.2 0.879 107.7 42.3 -59.3 -34.5 85.4 116.4 36.4 170 170 A D T 3< S+ 0 0 94 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.771 95.3 81.7 -79.2 -27.7 82.7 118.8 35.3 171 171 A E T 34 S+ 0 0 82 -5,-0.4 -1,-0.2 -4,-0.3 -2,-0.2 0.752 89.3 60.4 -48.6 -27.4 84.0 118.7 31.8 172 172 A F > S+ 0 0 89 0, 0.0 3,-1.6 0, 0.0 4,-1.5 0.975 82.6 44.2 -54.1 -78.2 78.2 115.4 31.8 174 174 A K H >> S+ 0 0 69 1,-0.3 4,-1.9 2,-0.2 3,-1.1 0.892 114.9 47.8 -35.5 -72.0 77.1 111.8 32.2 175 175 A L H 3> S+ 0 0 1 1,-0.3 4,-1.5 2,-0.2 -1,-0.3 0.746 106.9 62.2 -44.8 -28.8 79.9 110.9 34.6 176 176 A K H X S+ 0 0 1 -4,-1.9 3,-1.9 -5,-0.3 4,-1.2 0.939 89.0 57.7 -44.4 -71.6 77.0 109.5 38.2 179 179 A K H 3X S+ 0 0 11 -4,-1.5 4,-1.6 1,-0.3 -1,-0.2 0.743 106.5 52.7 -32.9 -39.2 78.9 110.5 41.3 180 180 A S H > S+ 0 0 104 0, 0.0 4,-2.0 0, 0.0 3,-0.9 0.830 103.7 8.6 -26.9-114.8 70.7 103.7 50.7 187 187 A K H 3> S+ 0 0 111 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.723 125.1 65.3 -53.0 -24.4 73.3 102.5 53.3 188 188 A I H 3> S+ 0 0 3 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.970 106.6 41.8 -61.8 -50.7 76.0 103.6 50.8 189 189 A K H << S+ 0 0 95 -4,-3.2 -2,-0.2 -3,-0.9 3,-0.2 0.928 115.6 48.9 -59.8 -48.1 74.9 107.2 51.4 190 190 A A H >X S+ 0 0 20 -4,-2.0 4,-1.2 -5,-0.3 3,-0.7 0.841 107.7 56.5 -61.5 -32.9 74.5 106.6 55.1 191 191 A Y H 3< S+ 0 0 0 -4,-2.6 2,-1.1 1,-0.3 3,-0.4 0.887 93.4 68.3 -64.8 -38.7 78.0 105.2 55.0 192 192 A M T 3< S+ 0 0 50 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.1 0.032 115.4 27.5 -70.6 31.2 79.2 108.4 53.6 193 193 A E T <4 S+ 0 0 117 -2,-1.1 -1,-0.2 -3,-0.7 -2,-0.2 0.319 94.4 117.9-162.3 -21.3 78.4 109.9 56.9 194 194 A S S >< S- 0 0 40 -4,-1.2 3,-0.9 -3,-0.4 -3,-0.1 0.040 79.2-103.1 -56.3 165.6 78.7 107.1 59.4 195 195 A K T 3 S+ 0 0 219 1,-0.3 -1,-0.1 0, 0.0 -4,-0.1 0.607 117.9 55.9 -66.3 -12.6 81.2 107.0 62.3 196 196 A R T 3 S+ 0 0 151 -5,-0.1 2,-0.4 2,-0.1 -1,-0.3 -0.200 77.6 119.3-117.7 42.6 83.3 104.6 60.3 197 197 A F < - 0 0 39 -3,-0.9 2,-0.8 -4,-0.1 -5,-0.1 -0.854 56.4-134.5-110.1 145.1 84.0 106.4 57.0 198 198 A I + 0 0 20 -2,-0.4 -2,-0.1 1,-0.2 -189,-0.0 -0.853 34.3 158.9 -99.6 109.3 87.4 107.4 55.6 199 199 A K + 0 0 123 -2,-0.8 -1,-0.2 1,-0.3 -189,-0.1 0.915 49.3 63.1 -91.9 -58.9 87.3 111.0 54.3 200 200 A W S S+ 0 0 93 2,-0.1 -1,-0.3 13,-0.1 2,-0.2 -0.979 92.8 18.0-130.5 141.6 91.0 112.1 54.2 201 201 A P - 0 0 3 0, 0.0 -191,-0.2 0, 0.0 10,-0.2 0.366 54.6-172.3 -78.9-138.7 93.3 111.2 52.8 202 202 A L S S+ 0 0 0 8,-1.9 9,-0.2 -2,-0.2 -193,-0.1 0.236 84.1 27.6-157.1 4.4 92.5 109.2 49.7 203 203 A N S S- 0 0 5 7,-0.9 8,-0.2 9,-0.2 7,-0.1 0.462 117.8 -75.6-142.7 -28.5 96.0 108.0 48.7 204 204 A G - 0 0 2 6,-0.6 8,-0.4 8,-0.2 -195,-0.1 0.048 32.8-101.7 126.4 126.1 98.2 107.9 51.8 205 205 A W S S+ 0 0 40 6,-0.3 2,-2.4 1,-0.2 7,-0.9 0.845 109.5 70.9 -35.0 -60.9 100.0 110.3 54.1 206 206 A A S S+ 0 0 56 5,-0.1 2,-0.3 6,-0.1 -1,-0.2 -0.398 91.8 71.4 -65.9 79.2 103.4 109.7 52.6 207 207 A A S S- 0 0 24 -2,-2.4 5,-0.2 1,-0.1 -97,-0.2 -0.929 76.2-124.3-179.3 163.5 102.6 111.5 49.3 208 208 A S S S+ 0 0 68 -99,-0.3 2,-0.4 -2,-0.3 -98,-0.1 0.910 90.0 46.0 -89.4 -50.5 102.0 115.0 47.9 209 209 A F S S- 0 0 30 -100,-0.6 -1,-0.2 1,-0.2 3,-0.1 -0.795 127.3 -3.1-101.6 139.3 98.6 114.8 46.3 210 210 A G S S+ 0 0 5 -2,-0.4 -8,-1.9 1,-0.2 -7,-0.9 0.345 116.4 98.8 68.9 -10.1 95.5 113.3 47.8 211 211 A A + 0 0 6 -8,-0.2 -6,-0.3 -10,-0.2 -1,-0.2 0.157 37.8 99.9 -86.4-155.1 97.8 112.4 50.7 212 212 A G S S- 0 0 28 -7,-0.9 -8,-0.2 -8,-0.4 -7,-0.2 0.129 70.1-101.6 90.1 153.0 98.4 114.1 54.0 213 213 A D 0 0 126 1,-0.2 -8,-0.1 -8,-0.1 -13,-0.1 0.986 360.0 360.0 -70.5 -77.3 97.1 113.5 57.5 214 214 A A 0 0 110 -9,-0.0 -1,-0.2 -13,-0.0 -2,-0.1 -0.097 360.0 360.0-103.0 360.0 94.4 116.0 57.9