==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER GLUTATHIONE TRANSFERASE 01-DEC-94 1GTA . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA JAPONICUM; . AUTHOR M.A.MCTIGUE,J.A.TAINER . 218 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11321.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 70.2 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 4.1 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 5 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 41.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.4 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 0 1 1 2 1 2 0 0 0 0 1 0 0 0 0 0 0 0 1 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 M 0 0 226 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-163.7 -3.1 35.4 50.0 2 2 A S - 0 0 37 1,-0.1 26,-0.2 26,-0.1 27,-0.0 -0.375 360.0-116.1 -67.4 131.6 -2.1 38.0 47.3 3 3 A P - 0 0 15 0, 0.0 26,-3.1 0, 0.0 2,-0.4 -0.240 22.2-130.5 -65.8 157.5 1.8 38.3 46.8 4 4 A I E -aB 29 59A 43 55,-2.0 55,-1.9 24,-0.2 2,-0.5 -0.922 15.9-167.5-106.3 136.5 3.7 41.5 47.5 5 5 A L E -aB 30 58A 0 24,-2.5 26,-2.8 -2,-0.4 2,-0.5 -0.970 12.8-164.3-115.6 130.2 6.1 43.0 45.1 6 6 A G E +aB 31 57A 0 51,-2.5 51,-1.3 -2,-0.5 2,-0.3 -0.959 24.6 127.0-119.5 128.6 8.2 45.8 46.6 7 7 A Y E -a 32 0A 14 24,-2.0 26,-1.9 -2,-0.5 2,-0.1 -0.958 60.4 -74.5-156.3 173.8 10.3 48.4 44.8 8 8 A W E -a 33 0A 64 -2,-0.3 2,-2.1 24,-0.2 26,-0.2 -0.378 56.5-104.3 -60.6 157.1 11.0 52.1 44.3 9 9 A K S S+ 0 0 83 24,-2.2 2,-0.3 -2,-0.1 26,-0.1 -0.462 93.3 95.6 -85.2 62.3 8.2 53.9 42.4 10 10 A I S S- 0 0 4 -2,-2.1 193,-0.2 1,-0.2 4,-0.1 -0.803 86.5-111.9-131.5 176.2 10.3 54.0 39.3 11 11 A K S >> S+ 0 0 2 191,-2.9 3,-1.0 -2,-0.3 4,-0.9 0.936 73.6 124.9 -71.6 -61.6 10.5 51.7 36.2 12 12 A G G >4 S- 0 0 5 191,-2.1 3,-0.5 190,-0.3 192,-0.1 -0.010 81.8 -21.4 49.4-141.0 14.0 50.4 37.0 13 13 A L G 34 S+ 0 0 74 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.544 133.0 55.9 -74.0 -20.7 14.7 46.7 37.4 14 14 A V G <> S+ 0 0 0 -3,-1.0 4,-1.8 1,-0.1 3,-0.4 0.473 75.9 94.2-101.3 -2.4 11.1 45.6 38.2 15 15 A Q H S+ 0 0 14 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.856 109.7 55.7 -56.8 -32.6 9.5 43.7 33.0 17 17 A T H > S+ 0 0 3 -3,-0.4 4,-1.9 -4,-0.2 -2,-0.2 0.883 105.8 50.0 -70.0 -38.7 8.2 41.8 36.1 18 18 A R H X S+ 0 0 0 -4,-1.8 4,-2.2 -3,-0.3 -1,-0.2 0.885 109.5 50.2 -67.0 -37.0 5.1 44.0 36.4 19 19 A L H X S+ 0 0 1 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.935 110.9 49.9 -70.7 -42.8 4.1 43.6 32.7 20 20 A L H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.898 111.0 47.8 -56.7 -49.4 4.5 39.8 33.0 21 21 A L H <>S+ 0 0 1 -4,-1.9 5,-2.0 1,-0.2 -1,-0.2 0.907 114.3 49.9 -60.9 -34.6 2.2 39.7 36.1 22 22 A E H ><5S+ 0 0 25 -4,-2.2 3,-1.3 2,-0.2 -2,-0.2 0.913 110.1 47.9 -71.2 -41.9 -0.1 41.9 34.1 23 23 A Y H 3<5S+ 0 0 61 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.845 111.8 50.3 -62.1 -40.6 -0.1 39.6 31.0 24 24 A L T 3<5S- 0 0 35 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.484 106.7-130.1 -76.0 -7.5 -0.7 36.7 33.2 25 25 A E T < 5 + 0 0 154 -3,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.859 51.3 159.5 56.1 34.4 -3.7 38.4 34.9 26 26 A E < - 0 0 68 -5,-2.0 2,-0.4 -6,-0.2 -1,-0.2 -0.617 40.8-124.6 -89.0 144.0 -2.2 37.5 38.3 27 27 A K + 0 0 167 -2,-0.3 2,-0.3 2,-0.0 -5,-0.0 -0.749 41.7 155.9 -88.5 139.2 -3.3 39.5 41.4 28 28 A Y - 0 0 21 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.961 33.9-132.7-155.1 158.9 -0.4 41.0 43.3 29 29 A E E -a 4 0A 107 -26,-3.1 -24,-2.5 -2,-0.3 2,-0.4 -0.857 20.9-143.0-108.7 149.0 -0.0 43.9 45.8 30 30 A E E -a 5 0A 38 -2,-0.3 2,-0.7 -26,-0.2 -24,-0.2 -0.943 10.6-159.6-117.8 139.5 2.8 46.5 45.5 31 31 A H E -a 6 0A 64 -26,-2.8 -24,-2.0 -2,-0.4 2,-0.4 -0.961 24.0-170.1-107.5 110.8 4.9 48.3 48.2 32 32 A L E -a 7 0A 57 -2,-0.7 2,-0.6 -26,-0.2 -24,-0.2 -0.862 12.0-152.5 -99.0 133.3 6.2 51.3 46.4 33 33 A Y E -a 8 0A 2 -26,-1.9 -24,-2.2 -2,-0.4 5,-0.1 -0.932 13.9-149.7-109.1 124.3 8.8 53.5 48.1 34 34 A E > - 0 0 81 -2,-0.6 3,-1.4 -26,-0.2 -24,-0.1 -0.225 32.4 -93.4 -79.0-175.4 8.8 57.1 46.9 35 35 A R G > S+ 0 0 129 1,-0.3 3,-0.7 2,-0.1 -1,-0.1 0.880 123.0 52.4 -80.5 -28.4 11.9 59.2 46.8 36 36 A D G 3 S+ 0 0 122 1,-0.2 3,-0.3 2,-0.1 -1,-0.3 0.420 98.9 79.8 -73.7 3.9 11.7 60.9 50.2 37 37 A E G X> + 0 0 28 -3,-1.4 4,-1.6 1,-0.2 3,-1.1 0.268 41.4 116.0-113.5 21.1 11.3 57.3 51.6 38 38 A G H <> S+ 0 0 33 -3,-0.7 4,-2.7 1,-0.3 3,-0.2 0.881 79.5 58.4 -45.8 -45.3 14.7 55.7 51.8 39 39 A D H 3> S+ 0 0 113 -3,-0.3 4,-1.9 1,-0.3 -1,-0.3 0.809 100.0 56.1 -57.4 -41.1 14.3 55.6 55.6 40 40 A K H <> S+ 0 0 93 -3,-1.1 4,-2.5 2,-0.2 -1,-0.3 0.943 111.2 45.0 -56.6 -49.4 11.1 53.5 55.3 41 41 A W H X S+ 0 0 21 -4,-1.6 4,-2.7 1,-0.2 -2,-0.2 0.980 109.4 52.7 -62.8 -58.7 13.1 51.0 53.3 42 42 A R H < S+ 0 0 151 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.763 112.2 47.6 -51.6 -30.4 16.1 50.9 55.6 43 43 A N H >< S+ 0 0 96 -4,-1.9 3,-0.9 -5,-0.2 4,-0.4 0.979 117.7 38.9 -70.5 -61.1 13.9 50.2 58.6 44 44 A K H >X S+ 0 0 54 -4,-2.5 3,-1.6 1,-0.2 4,-0.8 0.771 95.9 92.0 -59.7 -21.8 11.8 47.5 57.0 45 45 A K T 3< S+ 0 0 35 -4,-2.7 5,-0.3 1,-0.3 3,-0.3 0.771 94.9 29.5 -45.0 -46.4 14.9 46.1 55.3 46 46 A F T <4 S+ 0 0 132 -3,-0.9 3,-0.4 -4,-0.4 -1,-0.3 0.595 113.9 62.2 -97.0 -1.4 15.9 43.6 57.9 47 47 A E T <4 S+ 0 0 137 -3,-1.6 -2,-0.2 -4,-0.4 -1,-0.2 0.351 83.4 78.8-108.1 11.2 12.4 42.8 59.4 48 48 A L S < S- 0 0 28 -4,-0.8 -1,-0.2 -3,-0.3 -2,-0.1 0.539 101.6-113.7 -92.3 -12.0 10.9 41.3 56.3 49 49 A G + 0 0 51 -3,-0.4 2,-0.4 1,-0.3 -2,-0.1 0.637 62.3 148.4 85.4 18.1 12.5 37.8 56.4 50 50 A L - 0 0 17 -5,-0.3 -1,-0.3 1,-0.2 15,-0.1 -0.642 40.5-154.3 -87.0 132.2 14.7 38.1 53.3 51 51 A E S S+ 0 0 170 -2,-0.4 -1,-0.2 13,-0.3 14,-0.1 0.780 98.3 29.3 -73.0 -28.3 18.0 36.2 53.4 52 52 A F S S- 0 0 151 2,-0.1 -1,-0.3 -3,-0.0 -2,-0.0 -0.643 93.6-151.6-128.3 68.8 19.5 38.7 50.9 53 53 A P + 0 0 33 0, 0.0 2,-0.3 0, 0.0 13,-0.1 -0.165 39.7 119.4 -56.2 135.9 17.7 42.0 51.6 54 54 A N - 0 0 77 11,-0.1 13,-0.1 -9,-0.1 -2,-0.1 -0.932 58.1 -66.0-178.2 170.7 17.3 44.2 48.6 55 55 A L S S+ 0 0 8 -2,-0.3 2,-0.2 11,-0.1 -48,-0.1 -0.993 104.2 47.0-117.9 134.6 14.7 45.9 46.4 56 56 A P S S+ 0 0 2 0, 0.0 2,-0.3 0, 0.0 -49,-0.2 0.496 75.8 173.9 -77.8 158.8 12.8 44.5 44.5 57 57 A Y E -B 6 0A 0 -51,-1.3 -51,-2.5 -2,-0.2 2,-0.4 -0.931 17.8-156.4-122.0 157.0 11.6 41.8 46.9 58 58 A Y E -BC 5 65A 0 7,-2.7 7,-2.9 -2,-0.3 2,-0.5 -0.987 8.3-169.8-132.3 119.4 8.8 39.3 46.2 59 59 A I E +BC 4 64A 25 -55,-1.9 -55,-2.0 -2,-0.4 5,-0.2 -0.941 19.3 154.5-114.5 138.9 6.9 37.6 49.0 60 60 A D - 0 0 35 3,-3.6 4,-0.2 -2,-0.5 -1,-0.1 0.687 55.4-114.9-128.8 -38.9 4.6 34.8 48.5 61 61 A G S S+ 0 0 68 2,-1.3 3,-0.1 -58,-0.0 -2,-0.0 0.190 121.9 53.1 97.5 -29.7 4.3 32.6 51.6 62 62 A D S S+ 0 0 145 1,-0.3 2,-0.3 0, 0.0 -3,-0.0 0.638 123.9 24.3 -92.6 -30.4 5.9 29.8 49.6 63 63 A V - 0 0 34 2,-0.0 -3,-3.6 0, 0.0 -2,-1.3 -0.890 48.4-168.8-140.5 145.9 8.8 32.3 48.8 64 64 A K E +C 59 0A 97 -2,-0.3 -13,-0.3 -5,-0.2 2,-0.3 -0.952 37.4 172.3-126.7 111.3 10.6 35.5 50.1 65 65 A L E -C 58 0A 45 -7,-2.9 -7,-2.7 -2,-0.4 -11,-0.1 -0.908 27.0-179.6-134.9 147.7 12.9 36.5 47.2 66 66 A T + 0 0 15 -2,-0.3 2,-0.6 -9,-0.3 -1,-0.1 0.510 52.7 86.7-125.2 -13.0 15.2 39.6 46.2 67 67 A Q >> - 0 0 110 1,-0.1 4,-2.6 -13,-0.1 3,-0.9 -0.887 68.2-136.4 -89.0 128.0 17.0 39.5 42.9 68 68 A S H 3> S+ 0 0 8 -2,-0.6 4,-2.1 1,-0.3 5,-0.3 0.845 105.6 49.5 -54.9 -41.7 15.0 40.8 40.0 69 69 A M H 3> S+ 0 0 44 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.821 110.8 51.0 -70.2 -26.7 16.0 37.9 37.7 70 70 A A H <> S+ 0 0 44 -3,-0.9 4,-1.8 2,-0.2 -2,-0.2 0.893 112.1 47.9 -72.5 -38.4 15.1 35.3 40.4 71 71 A I H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.976 114.5 41.7 -64.1 -52.5 11.7 37.0 40.8 72 72 A I H X S+ 0 0 4 -4,-2.1 4,-1.9 2,-0.2 5,-0.2 0.870 116.0 51.9 -71.2 -32.0 10.7 37.2 37.1 73 73 A R H X S+ 0 0 60 -4,-1.4 4,-3.3 -5,-0.3 -1,-0.2 0.927 110.2 49.5 -70.6 -33.0 12.1 33.6 36.5 74 74 A Y H X S+ 0 0 47 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.930 109.7 48.2 -68.9 -52.5 10.0 32.2 39.4 75 75 A I H < S+ 0 0 0 -4,-2.2 4,-0.4 2,-0.2 -1,-0.2 0.944 117.4 43.6 -58.6 -45.0 6.7 33.8 38.2 76 76 A A H ><>S+ 0 0 0 -4,-1.9 5,-2.8 2,-0.2 3,-1.4 0.902 112.3 54.3 -62.8 -41.9 7.4 32.4 34.7 77 77 A D H ><5S+ 0 0 95 -4,-3.3 3,-2.3 1,-0.3 -2,-0.2 0.936 104.0 54.8 -56.5 -49.4 8.5 29.0 36.2 78 78 A K T 3<5S+ 0 0 81 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.591 111.7 44.7 -55.4 -20.8 5.2 28.8 38.1 79 79 A H T < 5S- 0 0 60 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.144 117.5-111.8-113.6 19.9 3.3 29.2 34.8 80 80 A N T < 5S+ 0 0 149 -3,-2.3 -3,-0.2 1,-0.1 3,-0.2 0.822 81.5 122.5 60.0 38.4 5.5 26.8 33.0 81 81 A M < + 0 0 31 -5,-2.8 69,-0.2 -8,-0.2 -4,-0.2 0.426 42.4 89.0-112.5 5.1 7.1 29.4 30.8 82 82 A L S S- 0 0 17 -6,-0.4 2,-0.2 -5,-0.2 -1,-0.2 0.615 101.8 -62.8 -87.1 -8.1 10.7 28.9 31.5 83 83 A G - 0 0 13 -3,-0.2 4,-0.0 9,-0.1 0, 0.0 -0.735 35.4-136.2 151.1-111.3 12.0 26.3 29.1 84 84 A G S S+ 0 0 63 1,-0.3 3,-0.0 -2,-0.2 -1,-0.0 -0.139 84.7 11.6 140.5 -48.2 10.9 22.6 28.7 85 85 A C S >> S- 0 0 63 1,-0.1 4,-2.4 0, 0.0 3,-0.8 -0.919 95.1 -87.1-151.8 174.3 14.2 20.8 28.3 86 86 A P H 3> S+ 0 0 99 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.866 127.1 51.0 -56.2 -38.5 17.9 22.0 28.9 87 87 A K H 3> S+ 0 0 165 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.831 112.0 45.1 -69.1 -36.6 18.1 23.3 25.4 88 88 A E H <> S+ 0 0 81 -3,-0.8 4,-2.1 1,-0.2 -1,-0.2 0.896 113.7 51.0 -81.5 -30.6 14.8 25.3 25.6 89 89 A R H X S+ 0 0 104 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.867 109.6 48.6 -64.1 -46.0 15.8 26.6 29.0 90 90 A A H X S+ 0 0 57 -4,-2.4 4,-2.6 -5,-0.2 -1,-0.2 0.838 108.1 55.5 -64.9 -38.8 19.2 27.8 27.8 91 91 A E H X S+ 0 0 51 -4,-1.5 4,-2.1 2,-0.2 5,-0.2 0.919 108.8 46.9 -56.3 -54.1 17.6 29.5 24.7 92 92 A I H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.882 113.0 49.9 -61.9 -32.7 15.4 31.5 27.0 93 93 A S H X S+ 0 0 46 -4,-1.5 4,-2.3 1,-0.2 -2,-0.2 0.876 108.2 52.3 -76.5 -33.2 18.4 32.4 29.3 94 94 A M H X S+ 0 0 126 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.909 110.6 48.5 -63.9 -38.8 20.5 33.5 26.3 95 95 A L H X S+ 0 0 11 -4,-2.1 4,-2.0 2,-0.2 5,-0.2 0.891 110.5 52.8 -64.3 -34.3 17.6 35.8 25.2 96 96 A E H X S+ 0 0 19 -4,-1.5 4,-1.6 -5,-0.2 -2,-0.2 0.957 113.0 41.8 -63.5 -54.7 17.4 37.1 28.7 97 97 A G H X S+ 0 0 31 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.834 108.6 58.2 -70.7 -38.2 21.1 37.9 28.8 98 98 A A H X S+ 0 0 24 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.889 111.7 42.7 -64.5 -30.4 21.3 39.4 25.3 99 99 A V H X S+ 0 0 2 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.850 107.1 59.9 -84.5 -21.1 18.6 42.0 26.4 100 100 A L H X>S+ 0 0 28 -4,-1.6 4,-3.0 1,-0.2 5,-0.7 0.929 97.4 63.5 -68.0 -33.0 20.3 42.6 29.8 101 101 A D H X5S+ 0 0 98 -4,-1.9 4,-0.7 1,-0.2 -1,-0.2 0.930 109.0 38.2 -51.6 -46.2 23.3 43.7 27.7 102 102 A I H X5S+ 0 0 2 -4,-0.8 4,-1.3 -3,-0.2 -2,-0.2 0.959 122.9 43.0 -70.6 -48.5 21.2 46.7 26.2 103 103 A R H X5S+ 0 0 18 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.885 117.0 40.2 -72.5 -45.9 19.4 47.4 29.6 104 104 A Y H X5S+ 0 0 99 -4,-3.0 4,-2.7 -5,-0.2 -1,-0.2 0.730 109.2 66.9 -76.0 -18.0 22.2 47.2 32.2 105 105 A G H X< S+ 0 0 33 -4,-1.7 3,-0.6 1,-0.2 -2,-0.2 0.864 102.1 58.6 -56.1 -44.2 22.3 51.7 33.7 108 108 A R H 3< S+ 0 0 213 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.853 116.5 34.5 -49.8 -45.0 26.1 51.5 33.8 109 109 A I H >< S+ 0 0 12 -4,-1.1 3,-0.7 -3,-0.4 -1,-0.3 0.545 97.6 90.5 -96.0 -10.9 26.5 54.8 32.2 110 110 A A T << S+ 0 0 2 -4,-1.2 2,-0.3 -3,-0.6 3,-0.1 -0.223 87.5 34.6 -73.1 175.5 23.5 56.6 33.8 111 111 A Y T 3 S+ 0 0 103 99,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.386 91.9 114.1 61.0 -18.4 24.4 58.4 37.1 112 112 A S X - 0 0 31 -3,-0.7 3,-1.6 -2,-0.3 -1,-0.2 -0.751 68.0-141.2 -80.0 142.4 28.0 59.2 35.7 113 113 A K T > S+ 0 0 173 -2,-0.4 3,-0.5 1,-0.3 -1,-0.2 0.761 106.2 63.2 -70.7 -29.5 28.6 62.9 35.3 114 114 A D T >> + 0 0 84 1,-0.2 4,-2.1 2,-0.1 3,-1.5 0.282 66.4 121.2 -76.1 12.4 30.4 61.7 32.2 115 115 A F H <> + 0 0 3 -3,-1.6 4,-3.5 1,-0.2 -1,-0.2 0.889 66.9 61.1 -44.1 -44.1 27.1 60.3 30.8 116 116 A E H <> S+ 0 0 101 -3,-0.5 4,-0.8 1,-0.3 -1,-0.2 0.715 111.3 34.6 -61.2 -27.4 27.3 62.6 27.7 117 117 A T H <> S+ 0 0 100 -3,-1.5 4,-1.1 2,-0.2 -1,-0.3 0.673 118.6 54.6 -96.6 -25.1 30.6 61.2 26.4 118 118 A L H X S+ 0 0 55 -4,-2.1 4,-2.0 2,-0.2 -2,-0.3 0.921 101.6 60.3 -70.0 -38.6 29.5 57.8 27.6 119 119 A K H X S+ 0 0 59 -4,-3.5 4,-2.7 1,-0.2 5,-0.3 0.934 102.9 50.2 -52.1 -51.3 26.3 58.1 25.6 120 120 A V H X S+ 0 0 86 -4,-0.8 4,-0.9 1,-0.2 -1,-0.2 0.873 110.0 49.2 -65.1 -34.1 28.1 58.4 22.3 121 121 A D H >< S+ 0 0 85 -4,-1.1 3,-1.2 2,-0.2 4,-0.5 0.989 113.0 46.0 -72.6 -48.4 30.2 55.4 22.9 122 122 A F H >X S+ 0 0 18 -4,-2.0 4,-2.2 1,-0.3 3,-1.7 0.878 108.7 58.3 -56.0 -43.2 27.1 53.1 24.0 123 123 A L H 3< S+ 0 0 35 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.746 98.2 57.5 -67.0 -17.5 25.1 54.3 21.0 124 124 A S T << S+ 0 0 88 -3,-1.2 -1,-0.3 -4,-0.9 4,-0.2 0.682 111.4 42.6 -89.4 -13.7 27.7 53.2 18.5 125 125 A K T X> S+ 0 0 109 -3,-1.7 4,-1.2 -4,-0.5 3,-1.1 0.774 97.9 78.2 -90.1 -31.8 27.4 49.5 19.9 126 126 A L H 3X S+ 0 0 2 -4,-2.2 4,-2.8 1,-0.3 3,-0.5 0.796 84.5 58.1 -47.8 -46.1 23.6 49.6 20.2 127 127 A P H 3> S+ 0 0 60 0, 0.0 4,-2.7 0, 0.0 -1,-0.3 0.896 106.3 50.6 -62.0 -36.0 22.8 49.0 16.4 128 128 A E H <> S+ 0 0 116 -3,-1.1 4,-1.2 2,-0.2 -2,-0.2 0.852 113.1 45.1 -69.2 -31.1 24.8 45.7 16.5 129 129 A M H X S+ 0 0 36 -4,-1.2 4,-1.1 -3,-0.5 3,-0.2 0.944 114.8 49.0 -73.3 -46.0 22.9 44.5 19.5 130 130 A L H X S+ 0 0 1 -4,-2.8 4,-2.5 1,-0.2 3,-0.5 0.921 104.6 58.3 -58.7 -45.4 19.6 45.7 17.9 131 131 A K H X S+ 0 0 88 -4,-2.7 4,-2.9 -5,-0.2 5,-0.3 0.915 99.6 59.8 -57.8 -37.7 20.4 43.9 14.6 132 132 A M H X S+ 0 0 91 -4,-1.2 4,-1.4 -3,-0.2 -1,-0.2 0.899 111.0 39.0 -56.5 -41.2 20.6 40.5 16.5 133 133 A F H X S+ 0 0 7 -4,-1.1 4,-2.3 -3,-0.5 -1,-0.2 0.896 112.2 57.5 -75.6 -36.5 16.9 40.8 17.8 134 134 A E H < S+ 0 0 17 -4,-2.5 4,-0.3 1,-0.3 -2,-0.2 0.950 110.1 44.8 -62.0 -43.7 15.7 42.3 14.4 135 135 A D H >< S+ 0 0 100 -4,-2.9 3,-1.0 -5,-0.2 4,-0.3 0.864 109.5 56.5 -66.8 -32.0 17.1 39.1 12.7 136 136 A R H >X S+ 0 0 54 -4,-1.4 3,-0.7 -5,-0.3 4,-0.5 0.911 108.8 46.9 -65.5 -34.8 15.5 36.9 15.5 137 137 A L T 3< S+ 0 0 7 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.479 83.1 99.0 -87.2 1.7 12.1 38.3 14.8 138 138 A C T <4 S+ 0 0 46 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.1 0.847 104.2 14.1 -64.6 -31.2 12.4 38.0 11.1 139 139 A H T <4 S+ 0 0 189 -3,-0.7 2,-0.3 -4,-0.3 -1,-0.2 0.465 118.3 77.1-118.9 2.9 10.4 34.9 11.1 140 140 A K < - 0 0 75 -4,-0.5 6,-0.1 1,-0.1 3,-0.1 -0.700 60.2-148.3-109.2 153.1 8.9 34.9 14.7 141 141 A T S S+ 0 0 50 4,-0.5 2,-0.2 -2,-0.3 5,-0.2 0.872 93.8 15.8 -77.6 -45.4 5.9 36.8 16.2 142 142 A Y B > S-D 145 0B 32 3,-2.8 3,-2.2 5,-0.1 -1,-0.1 -0.759 100.9 -89.2-119.5 173.7 7.6 36.9 19.6 143 143 A L T 3 S+ 0 0 0 1,-0.3 5,-0.1 -2,-0.2 3,-0.1 0.855 128.2 32.1 -61.6 -34.4 11.2 36.2 20.6 144 144 A N T 3 S- 0 0 37 3,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.078 126.6 -88.5-110.1 24.8 10.7 32.5 21.0 145 145 A G B < S-D 142 0B 16 -3,-2.2 -3,-2.8 1,-0.2 -4,-0.5 -0.873 86.6 -10.4 122.0-123.5 7.9 32.1 18.4 146 146 A D S S+ 0 0 128 -2,-0.5 2,-0.4 -5,-0.2 -1,-0.2 0.398 115.0 71.4-101.0 3.7 4.3 32.4 18.7 147 147 A H S S- 0 0 150 -3,-0.1 -3,-0.4 -5,-0.1 2,-0.1 -0.989 81.9-115.4-128.2 141.3 4.1 32.6 22.3 148 148 A V - 0 0 9 -2,-0.4 2,-0.3 -5,-0.1 -2,-0.1 -0.402 33.1-177.2 -60.9 127.0 5.0 35.4 24.7 149 149 A T >> - 0 0 14 -2,-0.1 3,-1.2 -67,-0.0 4,-0.7 -0.845 45.4 -97.5-116.2 168.9 7.9 34.4 27.1 150 150 A H H >> S+ 0 0 0 -2,-0.3 4,-1.7 -69,-0.2 3,-0.7 0.880 119.3 67.2 -55.4 -31.8 9.3 36.8 29.9 151 151 A P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.826 91.9 62.9 -57.6 -31.2 12.2 37.9 27.6 152 152 A D H <> S+ 0 0 0 -3,-1.2 4,-2.1 2,-0.2 -2,-0.2 0.907 104.4 44.3 -55.2 -43.4 9.7 39.6 25.4 153 153 A F H X S+ 0 0 0 -4,-1.8 3,-2.0 -3,-0.3 4,-0.9 0.954 111.7 49.0 -75.9 -52.3 14.3 53.0 27.6 162 162 A V H 3X S+ 0 0 1 -4,-2.5 4,-1.6 1,-0.3 7,-0.2 0.657 102.5 65.6 -65.7 -13.4 16.8 53.4 24.6 163 163 A L H 3< S+ 0 0 43 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.2 0.722 98.6 51.7 -79.0 -22.8 14.2 55.4 22.7 164 164 A Y H <4 S+ 0 0 63 -3,-2.0 54,-0.3 -4,-0.3 -2,-0.2 0.756 112.1 47.7 -74.8 -31.0 14.4 58.2 25.4 165 165 A M H < S+ 0 0 10 -4,-0.9 -2,-0.2 1,-0.2 -1,-0.2 0.821 135.5 4.7 -78.1 -37.3 18.1 58.2 24.9 166 166 A D >< - 0 0 52 -4,-1.6 3,-2.5 1,-0.1 -1,-0.2 -0.614 62.3-162.2-153.8 105.7 17.9 58.4 21.1 167 167 A P T 3 S+ 0 0 93 0, 0.0 3,-0.2 0, 0.0 -4,-0.1 0.587 90.9 51.3 -60.7 -12.8 14.5 58.7 19.4 168 168 A M T > S+ 0 0 126 1,-0.1 3,-0.7 2,-0.1 -5,-0.1 0.317 74.5 102.6-106.3 0.1 15.8 57.5 16.1 169 169 A C T < S+ 0 0 15 -3,-2.5 -1,-0.1 1,-0.2 -6,-0.1 0.746 84.3 47.5 -65.1 -19.6 17.6 54.3 17.1 170 170 A L T > S+ 0 0 9 -4,-0.2 3,-2.9 -3,-0.2 7,-0.3 0.659 79.5 103.3 -99.3 -12.0 14.8 52.0 15.8 171 171 A D T < S+ 0 0 99 -3,-0.7 -3,-0.0 1,-0.3 0, 0.0 -0.563 89.2 36.6 -53.9 134.6 14.4 53.8 12.4 172 172 A A T 3 S+ 0 0 88 -2,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.050 106.5 75.8 97.1 -23.0 16.3 50.9 10.4 173 173 A F <> + 0 0 23 -3,-2.9 4,-1.8 1,-0.1 3,-0.1 -0.629 52.0 162.2-123.5 75.5 14.8 48.3 12.6 174 174 A P H > S+ 0 0 80 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.859 73.7 54.0 -65.6 -34.3 11.2 47.9 11.4 175 175 A K H > S+ 0 0 77 2,-0.2 4,-3.1 1,-0.2 5,-0.1 0.894 107.7 52.2 -66.5 -35.3 10.5 44.4 13.0 176 176 A L H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.914 109.0 50.1 -68.1 -44.5 11.6 45.8 16.3 177 177 A V H X S+ 0 0 42 -4,-1.8 4,-2.2 -7,-0.3 -2,-0.2 0.896 112.8 45.8 -58.0 -43.4 9.1 48.7 15.9 178 178 A C H X S+ 0 0 59 -4,-2.2 4,-3.0 2,-0.2 -2,-0.2 0.959 109.3 55.5 -70.3 -40.5 6.3 46.4 15.0 179 179 A F H X S+ 0 0 0 -4,-3.1 4,-2.0 1,-0.2 5,-0.2 0.921 107.0 51.2 -57.8 -38.8 7.2 44.1 18.0 180 180 A K H X S+ 0 0 39 -4,-2.1 4,-2.0 1,-0.2 3,-0.3 0.963 113.0 43.2 -65.7 -45.4 6.9 47.1 20.3 181 181 A K H X S+ 0 0 121 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.881 110.7 58.5 -66.2 -29.5 3.4 48.0 19.0 182 182 A R H < S+ 0 0 85 -4,-3.0 -1,-0.2 2,-0.2 -2,-0.2 0.902 105.6 47.6 -67.6 -36.3 2.5 44.2 19.1 183 183 A I H >< S+ 0 0 0 -4,-2.0 3,-1.7 -3,-0.3 6,-0.2 0.900 111.9 51.4 -72.5 -40.5 3.2 44.1 22.9 184 184 A E H 3< S+ 0 0 58 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.762 102.4 59.4 -68.4 -17.9 1.1 47.2 23.4 185 185 A A T 3< S+ 0 0 75 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.433 75.6 109.0 -89.6 10.5 -1.8 45.7 21.5 186 186 A I S X> S- 0 0 15 -3,-1.7 4,-2.5 1,-0.1 3,-1.0 -0.699 76.5-132.1 -82.4 127.7 -2.0 42.7 24.0 187 187 A P H 3> S+ 0 0 92 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.801 101.5 50.5 -61.8 -28.2 -5.3 43.6 25.8 188 188 A Q H 3> S+ 0 0 42 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.823 114.8 45.3 -74.9 -33.2 -3.9 43.2 29.4 189 189 A I H <> S+ 0 0 0 -3,-1.0 4,-2.5 -6,-0.2 -1,-0.2 0.861 111.6 51.0 -77.9 -46.3 -0.9 45.4 28.6 190 190 A D H X S+ 0 0 68 -4,-2.5 4,-0.7 2,-0.2 -2,-0.2 0.956 112.5 47.7 -52.7 -52.9 -3.1 48.1 26.8 191 191 A K H >X S+ 0 0 165 -4,-2.2 3,-1.8 -5,-0.3 4,-0.8 0.972 114.0 47.4 -54.1 -54.6 -5.4 48.2 29.8 192 192 A Y H >< S+ 0 0 3 -4,-2.2 3,-0.8 1,-0.3 6,-0.4 0.834 107.0 55.6 -59.0 -40.3 -2.3 48.4 32.3 193 193 A L H 3< S+ 0 0 40 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.625 111.5 44.4 -71.3 -12.5 -0.6 51.1 30.3 194 194 A K H << S+ 0 0 150 -3,-1.8 -1,-0.3 -4,-0.7 -2,-0.2 0.529 99.5 109.1-101.1 -11.1 -3.7 53.2 30.6 195 195 A S S << S- 0 0 37 -3,-0.8 3,-0.4 -4,-0.8 -3,-0.1 -0.076 80.8-122.4 -59.2 161.3 -4.1 52.3 34.3 196 196 A S S S+ 0 0 120 1,-0.2 -1,-0.1 3,-0.0 -4,-0.1 0.766 112.3 62.9 -73.3 -32.9 -3.5 54.4 37.3 197 197 A K S S+ 0 0 96 2,-0.1 -1,-0.2 -5,-0.1 -4,-0.1 0.716 75.8 107.8 -73.5 -15.3 -1.0 51.7 38.3 198 198 A Y - 0 0 61 -3,-0.4 2,-0.7 -6,-0.4 -5,-0.1 -0.396 58.2-153.6 -71.4 140.0 1.3 52.4 35.4 199 199 A I + 0 0 15 1,-0.1 -1,-0.1 -189,-0.1 -2,-0.1 -0.940 15.4 178.8-109.7 104.0 4.5 54.2 36.4 200 200 A A + 0 0 46 -2,-0.7 -1,-0.1 1,-0.2 -189,-0.1 0.702 49.6 56.7 -81.3 -24.8 5.7 56.1 33.4 201 201 A W + 0 0 38 -192,-0.1 -1,-0.2 1,-0.1 2,-0.1 -0.971 69.5 49.5-160.3 154.3 8.8 57.8 34.8 202 202 A P - 0 0 4 0, 0.0 -191,-2.9 0, 0.0 -190,-0.3 0.550 49.0-169.7 -72.0 165.0 11.6 57.7 36.2 203 203 A L S S+ 0 0 0 8,-1.7 -191,-2.1 -193,-0.2 2,-0.2 0.875 78.7 19.5 -82.3 -47.9 13.3 55.1 34.1 204 204 A Q S S- 0 0 6 7,-1.9 -193,-0.2 1,-0.2 2,-0.1 -0.470 118.3 -56.0-107.4-177.7 16.3 54.9 36.5 205 205 A G > - 0 0 6 -2,-0.2 3,-2.2 1,-0.1 -1,-0.2 -0.394 63.8-101.6 -61.2 148.3 16.3 56.0 40.2 206 206 A W T 3 S+ 0 0 34 1,-0.3 7,-2.6 6,-0.2 -1,-0.1 0.560 117.9 59.1 -51.7 -17.0 15.3 59.8 40.5 207 207 A Q T 3 S+ 0 0 136 5,-0.2 -1,-0.3 4,-0.1 5,-0.1 0.248 77.6 119.1 -94.2 5.4 19.0 60.9 40.9 208 208 A A < - 0 0 13 -3,-2.2 4,-0.3 1,-0.1 -98,-0.1 -0.401 68.5-129.7 -73.2 159.3 20.4 59.5 37.6 209 209 A T S S+ 0 0 68 2,-0.1 2,-0.3 -97,-0.1 -1,-0.1 0.753 100.4 29.9 -77.2 -28.8 22.0 61.7 35.0 210 210 A F S S+ 0 0 2 -103,-0.1 -99,-0.2 -104,-0.1 -6,-0.1 -0.938 130.7 13.8-121.7 146.9 19.7 60.2 32.2 211 211 A G S S+ 0 0 2 -2,-0.3 -7,-1.9 7,-0.2 -8,-1.7 0.598 103.3 105.7 68.0 7.1 16.2 58.8 33.1 212 212 A G > + 0 0 10 -4,-0.3 3,-0.8 -10,-0.2 -6,-0.2 -0.222 48.1 50.1-100.3-156.5 16.0 60.4 36.5 213 213 A G T 3 S- 0 0 25 -7,-2.6 -5,-0.1 1,-0.2 -9,-0.1 -0.272 104.6 -73.2 57.8-159.3 14.1 63.3 37.9 214 214 A D T 3 S+ 0 0 140 -12,-0.1 -1,-0.2 -13,-0.1 -2,-0.1 -0.442 103.7 48.7-124.8 55.9 10.3 63.5 37.1 215 215 A H S < S+ 0 0 53 -3,-0.8 -2,-0.1 1,-0.2 0, 0.0 0.201 73.7 2.8-119.6-169.8 10.8 64.4 33.4 216 216 A P - 0 0 103 0, 0.0 -5,-0.2 0, 0.0 -1,-0.2 -0.740 61.2 -79.0 -23.5 131.6 12.0 64.4 29.9 217 217 A P 0 0 63 0, 0.0 -52,-0.1 0, 0.0 -53,-0.0 0.188 360.0 360.0 -52.6 170.5 14.4 62.2 27.8 218 218 A K 0 0 71 -54,-0.3 -7,-0.2 0, 0.0 -53,-0.1 -0.360 360.0 360.0 34.6 360.0 18.2 62.1 27.6