==== 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 TOXIN 13-DEC-99 1DM0 . COMPND 2 MOLECULE: SHIGA TOXIN A SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA DYSENTERIAE; . AUTHOR M.E.FRASER,M.M.CHERNAIA,Y.V.KOZLOV,M.N.JAMES . 1216 18 12 10 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43043.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 925 76.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 337 27.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.2 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 . 3 0.2 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 . 136 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 107 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 19.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.2 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 8 4 1 3 4 3 1 1 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 5 1 3 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 . 3 2 20 17 21 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 ANTIPARALLEL BRIDGES PER LADDER . 1 2 2 0 3 8 1 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 K 0 0 205 0, 0.0 47,-2.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 19.9 72.0 36.9 28.2 2 2 A E E -a 48 0A 102 45,-0.2 2,-0.3 65,-0.0 47,-0.3 -0.888 360.0-176.1-156.8 122.2 73.5 33.7 27.2 3 3 A F E -a 49 0A 40 45,-2.4 47,-3.9 -2,-0.3 2,-0.3 -0.734 21.2-124.6-111.7 166.7 73.0 30.5 29.0 4 4 A T E -a 50 0A 59 -2,-0.3 2,-0.5 45,-0.3 47,-0.2 -0.885 8.2-156.5-112.7 154.5 74.7 27.2 28.2 5 5 A L E -a 51 0A 1 45,-2.7 47,-2.1 -2,-0.3 2,-1.0 -0.919 14.5-166.5-129.5 98.5 73.2 23.8 27.5 6 6 A D E -a 52 0A 46 -2,-0.5 3,-0.3 6,-0.4 47,-0.3 -0.751 8.8-173.7 -89.1 105.8 75.8 21.3 28.3 7 7 A F + 0 0 1 45,-2.7 46,-0.2 -2,-1.0 -1,-0.1 0.201 51.5 112.9 -84.1 21.8 74.7 17.9 26.8 8 8 A S S S- 0 0 28 44,-0.4 2,-0.3 1,-0.1 -1,-0.2 0.983 84.2 -0.8 -53.0 -73.2 77.6 16.1 28.5 9 9 A T S > S- 0 0 47 -3,-0.3 4,-2.6 1,-0.0 5,-0.2 -0.762 76.1-102.5-113.5 168.9 75.6 14.0 30.9 10 10 A A H > S+ 0 0 13 -2,-0.3 4,-1.1 1,-0.2 5,-0.1 0.703 127.0 46.3 -59.4 -11.9 72.1 13.5 31.8 11 11 A K H > S+ 0 0 140 2,-0.2 4,-2.0 3,-0.1 -1,-0.2 0.824 106.4 51.9 -97.8 -41.8 73.1 15.7 34.8 12 12 A T H > S+ 0 0 33 2,-0.2 4,-1.9 3,-0.2 -6,-0.4 0.905 114.5 50.1 -57.5 -42.1 75.0 18.4 33.1 13 13 A Y H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.951 113.8 37.9 -64.5 -62.0 71.9 18.7 30.9 14 14 A V H X S+ 0 0 21 -4,-1.1 4,-2.2 -5,-0.2 -1,-0.2 0.841 113.4 58.8 -62.3 -34.0 69.1 18.9 33.5 15 15 A D H X S+ 0 0 82 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.928 110.2 42.7 -59.7 -46.6 71.3 21.0 35.7 16 16 A S H X S+ 0 0 13 -4,-1.9 4,-1.8 2,-0.2 3,-0.2 0.913 109.6 55.9 -63.2 -51.1 71.6 23.6 32.9 17 17 A L H X S+ 0 0 1 -4,-2.5 4,-1.7 1,-0.3 5,-0.2 0.908 108.5 50.7 -50.7 -40.1 67.9 23.4 32.0 18 18 A N H X S+ 0 0 52 -4,-2.2 4,-2.3 -5,-0.2 5,-0.3 0.888 102.9 59.3 -68.4 -31.8 67.3 24.3 35.6 19 19 A V H X S+ 0 0 84 -4,-1.3 4,-1.4 -3,-0.2 -2,-0.2 0.944 108.1 44.4 -60.2 -46.8 69.7 27.2 35.4 20 20 A I H X S+ 0 0 3 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.823 114.7 46.6 -64.7 -40.8 67.6 28.9 32.6 21 21 A R H X S+ 0 0 2 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.916 113.7 48.4 -70.5 -45.5 64.1 28.2 34.2 22 22 A S H < S+ 0 0 86 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.846 115.8 48.1 -59.2 -35.5 65.3 29.4 37.6 23 23 A A H < S+ 0 0 54 -4,-1.4 -2,-0.2 -5,-0.3 -1,-0.2 0.775 120.2 30.9 -76.4 -35.4 66.7 32.4 35.7 24 24 A I H < S+ 0 0 4 -4,-1.9 18,-1.4 1,-0.1 2,-0.3 0.284 117.6 41.9-108.5 6.6 63.7 33.4 33.5 25 25 A G E < -F 41 0B 7 -4,-1.3 16,-0.2 16,-0.2 -1,-0.1 -0.986 64.2-137.8-156.8 142.2 60.6 32.5 35.6 26 26 A T E -F 40 0B 73 14,-1.4 14,-3.6 -2,-0.3 -3,-0.0 -0.780 31.1-106.9-105.8 150.5 59.4 32.6 39.2 27 27 A P E -F 39 0B 71 0, 0.0 2,-0.4 0, 0.0 12,-0.3 0.080 13.2-135.5 -66.9 176.2 57.6 29.9 41.1 28 28 A L E > -F 38 0B 33 10,-1.4 3,-1.2 3,-0.3 10,-0.7 -0.947 4.7-164.2-137.2 108.8 54.0 29.5 42.2 29 29 A Q E 3 S+ 0 0 186 -2,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.619 88.8 74.8 -69.2 -12.2 53.6 28.2 45.8 30 30 A T E 3 S+ 0 0 78 1,-0.3 2,-0.6 8,-0.1 -1,-0.3 0.883 102.4 40.9 -64.8 -38.7 50.0 27.5 44.7 31 31 A I E < S+ 0 0 0 -3,-1.2 7,-1.9 7,-0.2 2,-0.4 -0.780 87.1 129.8-112.5 91.9 51.4 24.5 42.7 32 32 A S E +F 37 0B 50 -2,-0.6 2,-0.3 -3,-0.4 5,-0.2 -0.992 20.0 160.9-148.5 139.2 54.1 22.7 44.8 33 33 A S E > S+F 36 0B 43 3,-1.8 3,-1.4 -2,-0.4 -2,-0.0 -0.951 72.2 2.1-156.7 136.9 55.0 19.2 46.0 34 34 A G T 3 S- 0 0 84 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.741 127.4 -60.3 63.0 23.5 58.2 17.7 47.3 35 35 A G T 3 S+ 0 0 76 1,-0.4 2,-0.4 0, 0.0 -1,-0.3 0.720 112.1 115.4 74.2 18.8 59.9 21.0 47.0 36 36 A T E < -F 33 0B 56 -3,-1.4 -3,-1.8 2,-0.0 -1,-0.4 -0.894 45.9-170.4-112.2 148.2 59.4 21.3 43.3 37 37 A S E -F 32 0B 33 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.969 29.6-108.6-132.6 156.6 57.1 24.3 42.2 38 38 A L E -F 28 0B 0 -7,-1.9 -10,-1.4 -10,-0.7 2,-0.4 -0.690 37.5-148.9 -81.9 137.8 55.5 25.3 38.9 39 39 A L E -Fg 27 231B 30 191,-2.0 193,-2.0 -2,-0.3 2,-0.4 -0.948 2.5-149.6-109.4 139.4 57.4 28.4 37.6 40 40 A M E -Fg 26 232B 30 -14,-3.6 -14,-1.4 -2,-0.4 193,-0.2 -0.839 19.9-121.7-108.6 139.6 55.6 31.0 35.6 41 41 A I E F 25 0B 3 191,-3.4 -16,-0.2 -2,-0.4 30,-0.1 -0.427 360.0 360.0 -76.4 160.8 57.6 32.9 33.0 42 42 A D 0 0 87 -18,-1.4 191,-0.0 -2,-0.1 -1,-0.0 -1.000 360.0 360.0-157.8 360.0 57.8 36.8 33.0 43 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 44 47 A D 0 0 105 0, 0.0 2,-0.3 0, 0.0 25,-0.0 0.000 360.0 360.0 360.0 164.4 60.5 41.0 26.5 45 48 A N - 0 0 68 2,-0.0 25,-2.2 0, 0.0 26,-0.3 -0.977 360.0 -90.3 170.2-168.8 63.8 40.2 24.8 46 49 A L E - B 0 69A 32 -2,-0.3 2,-0.3 23,-0.3 23,-0.2 -0.694 26.5-175.4-130.9 172.2 66.1 37.5 23.5 47 50 A F E - B 0 68A 6 21,-1.5 21,-3.0 -2,-0.2 2,-0.3 -0.967 23.7-115.8-165.1 152.1 69.0 35.6 24.9 48 51 A A E -aB 2 67A 0 -47,-2.3 -45,-2.4 -2,-0.3 2,-0.5 -0.699 14.2-157.5 -96.5 159.8 71.4 33.1 23.5 49 52 A V E -aB 3 66A 2 17,-1.5 17,-2.1 -2,-0.3 2,-0.8 -0.982 13.8-143.8-132.7 117.7 71.8 29.6 24.6 50 53 A D E -aB 4 65A 11 -47,-3.9 -45,-2.7 -2,-0.5 2,-0.2 -0.766 11.6-145.3 -90.3 112.7 75.2 28.0 23.9 51 54 A V E +a 5 0A 0 13,-0.9 13,-0.4 -2,-0.8 2,-0.3 -0.559 33.2 160.3 -72.1 139.7 74.9 24.3 22.9 52 55 A R E +a 6 0A 129 -47,-2.1 -45,-2.7 -2,-0.2 -44,-0.4 -0.890 34.6 44.2-168.1 128.7 77.8 22.3 24.2 53 56 A G + 0 0 10 -47,-0.3 4,-0.1 -2,-0.3 9,-0.1 0.683 46.5 140.6 109.3 26.9 78.8 18.7 25.0 54 57 A I S S+ 0 0 4 7,-0.3 79,-0.1 1,-0.3 78,-0.1 0.701 92.4 14.9 -72.9 -19.6 77.6 16.5 22.1 55 58 A D S > S- 0 0 57 78,-0.1 4,-2.2 6,-0.0 5,-0.4 -0.539 74.7-175.5-152.8 81.3 80.9 14.4 22.5 56 59 A P T 4 S+ 0 0 75 0, 0.0 -2,-0.1 0, 0.0 -48,-0.1 0.681 78.3 63.3 -53.0 -31.4 82.4 15.3 25.8 57 60 A E T 4 S+ 0 0 164 1,-0.1 -2,-0.0 -4,-0.1 0, 0.0 0.999 117.5 27.3 -57.7 -60.7 85.5 13.2 25.2 58 61 A E T 4 S- 0 0 78 -3,-0.3 -1,-0.1 1,-0.1 0, 0.0 0.964 81.8-156.4 -62.5 -67.7 86.5 15.4 22.3 59 62 A G < + 0 0 44 -4,-2.2 3,-0.1 2,-0.0 -1,-0.1 0.758 51.9 124.7 86.6 33.0 85.0 18.8 23.0 60 63 A R + 0 0 180 -5,-0.4 2,-1.9 1,-0.2 3,-0.2 0.811 44.0 75.4 -93.5 -37.6 85.0 19.8 19.3 61 64 A F + 0 0 47 1,-0.2 -7,-0.3 -6,-0.1 -8,-0.2 -0.422 57.8 124.3 -83.7 69.0 81.4 20.7 18.4 62 65 A N + 0 0 38 -2,-1.9 -1,-0.2 1,-0.1 19,-0.1 0.419 37.0 87.0-112.5 2.8 81.1 24.1 20.0 63 66 A N + 0 0 63 -3,-0.2 19,-0.5 17,-0.1 18,-0.5 0.028 61.9 106.4 -97.3 35.6 80.0 26.8 17.5 64 67 A L + 0 0 0 -13,-0.4 -13,-0.9 -3,-0.2 2,-0.3 -0.849 37.2 169.2-108.6 137.3 76.2 26.4 17.7 65 68 A R E -BC 50 79A 22 14,-1.0 14,-2.5 -2,-0.4 2,-0.5 -0.952 19.3-153.5-150.7 121.9 74.2 29.0 19.5 66 69 A L E -BC 49 78A 0 -17,-2.1 -17,-1.5 -2,-0.3 2,-0.5 -0.931 14.1-137.7-103.1 128.3 70.4 29.1 19.3 67 70 A I E -BC 48 77A 0 10,-2.0 10,-0.8 -2,-0.5 9,-0.6 -0.774 26.0-168.0 -86.1 123.1 68.7 32.6 19.8 68 71 A V E -BC 47 75A 0 -21,-3.0 -21,-1.5 -2,-0.5 2,-0.6 -0.831 19.1-131.3-117.9 146.6 65.6 32.3 22.1 69 72 A E E >> -BC 46 74A 0 5,-2.0 4,-2.4 -2,-0.3 5,-0.6 -0.889 18.4-143.4-100.0 115.2 62.7 34.8 22.9 70 73 A R T 45S+ 0 0 72 -25,-2.2 -1,-0.1 -2,-0.6 -24,-0.1 0.874 87.7 47.1 -47.5 -57.8 62.0 35.2 26.6 71 74 A N T 45S+ 0 0 55 -26,-0.3 163,-0.2 1,-0.2 -1,-0.2 0.925 130.1 16.9 -60.5 -42.4 58.3 35.6 26.9 72 75 A N T 45S- 0 0 12 -3,-0.3 -1,-0.2 161,-0.1 -2,-0.2 0.554 94.0-123.7-106.7 -3.5 57.1 32.8 24.6 73 76 A L T <5 + 0 0 1 -4,-2.4 2,-0.2 1,-0.2 -3,-0.1 0.823 49.1 169.2 60.7 35.4 60.3 30.6 24.3 74 77 A Y E < -C 69 0A 44 -5,-0.6 -5,-2.0 1,-0.1 2,-1.3 -0.539 36.2-136.5 -72.3 135.5 60.1 31.0 20.5 75 78 A V E -C 68 0A 13 -2,-0.2 -7,-0.2 -7,-0.2 14,-0.1 -0.744 21.7-172.9 -96.8 85.1 63.4 29.8 18.8 76 79 A T E - 0 0 0 -2,-1.3 13,-2.2 -9,-0.6 2,-0.3 0.656 53.0 -71.3 -54.9 -12.6 63.7 32.7 16.4 77 80 A G E -CD 67 88A 0 -10,-0.8 -10,-2.0 11,-0.2 2,-0.4 -0.927 54.4 -66.4 148.2-175.0 66.6 30.9 14.7 78 81 A F E -CD 66 87A 0 9,-1.6 9,-2.7 -2,-0.3 -12,-0.2 -0.963 28.3-148.0-124.3 131.5 70.3 29.7 14.9 79 82 A V E -CD 65 86A 1 -14,-2.5 -14,-1.0 -2,-0.4 2,-0.6 -0.534 11.9-141.8 -87.4 145.7 73.6 31.7 15.1 80 83 A N E >>> - D 0 85A 6 5,-1.4 3,-2.8 -2,-0.2 4,-1.6 -0.605 10.0-164.6-114.2 75.7 76.9 30.3 13.5 81 84 A R T 345S+ 0 0 99 -2,-0.6 -1,-0.1 -18,-0.5 -17,-0.1 0.581 84.3 66.8 -34.6 -18.8 79.6 31.4 16.0 82 85 A T T 345S+ 0 0 104 -19,-0.5 -1,-0.3 1,-0.2 -18,-0.1 0.953 126.0 6.4 -74.3 -39.4 82.2 30.6 13.3 83 86 A N T <45S- 0 0 70 -3,-2.8 18,-0.2 2,-0.2 -2,-0.2 0.264 96.8-124.0-120.0 2.5 81.1 33.4 11.1 84 87 A N T <5 + 0 0 65 -4,-1.6 17,-1.7 1,-0.2 2,-0.6 0.772 57.1 149.2 55.5 31.8 78.6 35.1 13.3 85 88 A V E < -De 80 101A 19 -5,-0.6 -5,-1.4 15,-0.2 2,-0.5 -0.822 35.5-152.8 -97.0 127.4 75.8 34.8 10.8 86 89 A F E -De 79 102A 0 15,-2.6 17,-1.8 -2,-0.6 2,-0.7 -0.880 4.5-155.8 -95.6 120.2 72.4 34.5 12.6 87 90 A Y E -De 78 103A 9 -9,-2.7 -9,-1.6 -2,-0.5 2,-0.3 -0.895 15.8-166.4-101.5 109.2 69.9 32.6 10.4 88 91 A R E -De 77 104A 35 15,-1.5 17,-2.7 -2,-0.7 -11,-0.2 -0.684 23.5-107.9 -98.1 150.2 66.4 33.7 11.5 89 92 A F > - 0 0 1 -13,-2.2 3,-3.1 -2,-0.3 19,-0.3 -0.442 38.9-104.9 -69.0 149.9 63.1 32.0 10.5 90 93 A A G > S+ 0 0 41 17,-3.0 3,-0.6 1,-0.3 18,-0.2 0.620 119.0 61.0 -53.2 -15.1 61.0 33.9 8.1 91 94 A D G 3 S+ 0 0 71 16,-0.2 -1,-0.3 1,-0.2 17,-0.1 0.453 104.1 50.3 -89.6 -0.9 58.6 34.9 10.8 92 95 A F G X + 0 0 9 -3,-3.1 3,-2.5 -16,-0.2 -1,-0.2 -0.163 68.0 140.5-124.1 39.0 61.4 36.7 12.7 93 96 A S T < S+ 0 0 41 -3,-0.6 -1,-0.1 1,-0.3 -3,-0.1 0.469 75.9 40.8 -63.9 -2.1 62.7 38.7 9.7 94 97 A H T 3 S+ 0 0 183 -3,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.266 87.4 111.6-128.3 4.5 63.2 41.8 11.8 95 98 A V < - 0 0 17 -3,-2.5 2,-0.3 -19,-0.1 -7,-0.1 -0.558 47.2-173.4 -78.0 153.3 64.6 40.1 14.9 96 99 A T - 0 0 83 -2,-0.2 -50,-0.1 6,-0.0 5,-0.1 -0.999 18.5-150.8-149.1 151.1 68.3 40.9 15.5 97 100 A F > - 0 0 24 -2,-0.3 3,-1.0 3,-0.2 -11,-0.1 -0.973 31.6-106.6-127.5 128.6 71.1 39.8 17.9 98 101 A P T 3 S+ 0 0 102 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.107 102.0 23.0 -47.4 138.5 74.0 41.9 18.9 99 102 A G T 3 S+ 0 0 64 1,-0.2 2,-0.3 0, 0.0 0, 0.0 0.677 107.0 90.7 77.0 22.0 77.3 41.0 17.4 100 103 A T < - 0 0 29 -3,-1.0 -15,-0.2 -15,-0.0 2,-0.2 -0.994 66.0-129.8-146.9 157.2 75.9 39.2 14.3 101 104 A T E -e 85 0A 81 -17,-1.7 -15,-2.6 -2,-0.3 2,-0.4 -0.509 34.5-131.1 -93.2 162.1 74.9 39.7 10.7 102 105 A A E -e 86 0A 36 -17,-0.2 2,-0.4 -2,-0.2 -15,-0.2 -0.931 22.1-177.7-119.6 146.8 71.4 38.3 9.8 103 106 A V E -e 87 0A 47 -17,-1.8 -15,-1.5 -2,-0.4 2,-0.5 -0.971 25.8-130.8-146.7 123.1 70.3 36.2 6.9 104 107 A T E -e 88 0A 39 -2,-0.4 -15,-0.2 -17,-0.2 2,-0.1 -0.718 14.5-136.3 -88.6 122.0 66.6 35.3 6.5 105 108 A L - 0 0 1 -17,-2.7 41,-0.3 -2,-0.5 40,-0.1 -0.373 17.0-124.0 -75.7 150.4 65.5 31.7 5.9 106 109 A S S S+ 0 0 80 39,-0.9 2,-0.3 -17,-0.1 40,-0.1 0.475 90.0 54.2 -72.8 -10.9 62.9 30.9 3.4 107 110 A G S S- 0 0 11 41,-0.0 -17,-3.0 1,-0.0 -16,-0.2 -0.859 79.5-121.9-121.9 159.3 60.5 29.1 5.8 108 111 A D - 0 0 54 -2,-0.3 -18,-0.0 -19,-0.3 6,-0.0 -0.322 31.4-104.8 -91.1-179.1 58.9 30.2 9.1 109 112 A S S S+ 0 0 28 -2,-0.1 -34,-0.1 -20,-0.1 -32,-0.0 0.420 71.7 125.2 -87.1 -9.0 59.4 28.3 12.4 110 113 A S > - 0 0 35 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.130 66.6-127.4 -49.7 151.8 55.9 26.6 12.8 111 114 A Y H > S+ 0 0 48 1,-0.2 4,-2.9 2,-0.2 5,-0.4 0.886 107.9 68.0 -71.1 -28.9 56.0 22.9 13.2 112 115 A T H > S+ 0 0 98 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.883 110.8 31.9 -51.4 -48.5 53.6 22.6 10.3 113 116 A T H > S+ 0 0 11 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.908 116.2 53.9 -75.3 -54.1 56.3 23.8 8.0 114 117 A L H X S+ 0 0 2 -4,-2.5 4,-1.8 1,-0.3 6,-0.3 0.814 114.5 45.6 -53.4 -32.3 59.4 22.4 9.7 115 118 A Q H X>S+ 0 0 50 -4,-2.9 5,-1.0 -5,-0.2 4,-0.7 0.850 110.9 53.4 -83.4 -29.9 57.6 19.1 9.5 116 119 A R H <5S+ 0 0 165 -4,-1.0 3,-0.3 -5,-0.4 -2,-0.2 0.990 116.8 36.1 -61.7 -59.7 56.6 19.7 6.0 117 120 A V H <5S+ 0 0 47 -4,-2.8 -2,-0.2 1,-0.2 32,-0.2 0.955 117.2 48.5 -58.6 -60.2 60.2 20.4 4.8 118 121 A A H <5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.698 103.9-136.2 -56.1 -15.7 62.1 17.9 7.0 119 122 A G T <5 + 0 0 49 -4,-0.7 2,-0.3 -3,-0.3 -3,-0.2 0.851 63.8 109.9 60.6 36.4 59.5 15.5 5.7 120 123 A I < - 0 0 39 -5,-1.0 2,-0.4 -6,-0.3 -1,-0.2 -0.977 62.2-129.7-139.2 159.2 59.0 14.0 9.2 121 124 A S - 0 0 64 -2,-0.3 4,-0.1 2,-0.2 -5,-0.0 -0.847 15.1-136.2-108.0 140.0 56.4 13.9 11.8 122 125 A R S > S+ 0 0 6 -2,-0.4 3,-3.3 2,-0.1 2,-0.8 0.904 84.3 92.1 -60.0 -40.4 57.2 14.7 15.4 123 126 A T T 3 S+ 0 0 73 1,-0.3 63,-0.2 -3,-0.1 -2,-0.2 -0.377 105.3 7.6 -62.0 104.6 55.1 11.8 16.6 124 127 A G T 3 S+ 0 0 37 61,-3.5 -1,-0.3 -2,-0.8 62,-0.1 0.352 89.8 157.0 107.1 -1.6 57.6 9.0 16.8 125 128 A M < - 0 0 9 -3,-3.3 60,-2.5 60,-0.4 -1,-0.3 -0.331 31.8-143.4 -61.4 135.6 60.7 11.2 16.2 126 129 A Q E -H 184 0C 97 58,-0.2 2,-0.3 -3,-0.1 58,-0.2 -0.735 18.9-178.0 -98.2 150.7 63.8 9.6 17.5 127 130 A I E +H 183 0C 0 56,-2.0 56,-2.6 -2,-0.3 2,-0.3 -0.969 12.1 148.5-149.8 128.9 66.7 11.5 19.1 128 131 A N > - 0 0 42 -2,-0.3 4,-1.9 54,-0.2 5,-0.2 -0.845 62.2 -83.9-142.6-176.3 70.0 10.3 20.4 129 132 A R H > S+ 0 0 56 49,-0.3 4,-2.2 -2,-0.3 5,-0.2 0.859 125.7 54.7 -58.7 -37.3 73.6 11.6 20.8 130 133 A H H >> S+ 0 0 132 2,-0.2 4,-3.0 1,-0.2 3,-0.5 0.995 108.5 41.9 -63.6 -66.3 74.2 10.5 17.3 131 134 A S H 3> S+ 0 0 15 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.794 114.4 54.7 -48.8 -37.8 71.4 12.3 15.5 132 135 A L H 3X S+ 0 0 2 -4,-1.9 4,-2.2 2,-0.2 -1,-0.3 0.886 110.0 45.7 -67.6 -38.9 72.2 15.4 17.6 133 136 A T H < S+ 0 0 0 -4,-1.2 3,-0.5 2,-0.2 -1,-0.3 0.836 111.5 51.1 -78.7 -37.4 73.4 23.3 10.7 140 143 A M H 3< S+ 0 0 32 -4,-1.8 -2,-0.2 -3,-0.3 -1,-0.2 0.803 110.5 48.1 -72.3 -28.5 77.0 24.2 10.8 141 144 A S T 3< S+ 0 0 94 -4,-2.2 2,-0.4 -5,-0.2 -1,-0.2 0.466 85.4 114.1 -93.9 -2.7 77.5 23.6 7.2 142 145 A H < + 0 0 17 -3,-0.5 2,-0.4 -4,-0.3 -3,-0.0 -0.577 32.8 164.7 -76.3 126.2 74.4 25.6 6.2 143 146 A S + 0 0 99 -2,-0.4 2,-0.2 3,-0.0 3,-0.1 -0.943 40.1 49.8-129.0 142.7 75.2 28.7 4.2 144 147 A G S S- 0 0 36 -2,-0.4 -41,-0.0 1,-0.1 -2,-0.0 -0.492 82.2 -80.2 121.8 175.6 72.4 30.3 2.3 145 148 A T S S+ 0 0 93 -2,-0.2 -39,-0.9 -40,-0.1 -1,-0.1 0.943 85.2 86.9 -85.7 -54.1 68.9 31.6 2.3 146 149 A S S S- 0 0 56 -41,-0.3 2,-1.3 -40,-0.1 -41,-0.1 -0.105 72.4-126.2 -52.4 146.0 66.5 28.6 2.0 147 150 A L - 0 0 10 4,-0.1 -1,-0.1 3,-0.0 2,-0.1 -0.712 41.2-165.5 -96.2 93.5 65.2 26.5 4.7 148 151 A T >> - 0 0 62 -2,-1.3 4,-2.9 1,-0.1 3,-0.7 -0.303 34.4-104.0 -75.8 165.5 66.2 23.1 3.5 149 152 A Q H 3> S+ 0 0 97 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.803 121.4 54.3 -58.4 -30.9 65.1 19.6 4.6 150 153 A S H 3> S+ 0 0 44 2,-0.2 4,-0.7 1,-0.1 -1,-0.2 0.781 110.6 41.1 -73.2 -35.2 68.4 19.2 6.4 151 154 A V H <> S+ 0 0 1 -3,-0.7 4,-1.4 2,-0.2 5,-0.2 0.865 114.6 57.8 -78.6 -35.7 68.1 22.4 8.5 152 155 A A H >X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 3,-1.1 0.957 106.2 44.3 -55.0 -65.0 64.4 21.5 9.0 153 156 A R H 3X S+ 0 0 85 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.715 115.4 50.4 -50.3 -31.0 65.1 18.0 10.6 154 157 A A H 3X S+ 0 0 0 -4,-0.7 4,-1.5 -3,-0.2 -1,-0.2 0.664 109.1 48.5 -83.1 -27.0 67.8 19.5 12.8 155 158 A M H S+ 0 0 17 -4,-2.6 5,-1.9 3,-0.2 4,-1.0 0.914 109.5 51.2 -69.2 -30.2 63.8 23.0 19.3 160 163 A T H <>S+ 0 0 0 -4,-1.7 5,-2.5 -5,-0.4 -2,-0.2 0.903 113.1 38.1 -69.4 -45.8 62.7 19.8 21.0 161 164 A V H <5S+ 0 0 0 -4,-1.5 -1,-0.2 3,-0.2 -2,-0.2 0.578 126.8 39.7 -84.8 -11.6 65.5 19.2 23.6 162 165 A T H X5S+ 0 0 4 -4,-1.1 4,-1.2 -5,-0.1 -3,-0.2 0.824 130.4 12.9 -99.1 -75.4 65.8 23.0 24.2 163 166 A A H X5S+ 0 0 2 -4,-1.0 4,-2.5 -5,-0.4 5,-0.2 0.905 130.3 47.1 -73.8 -43.5 62.4 24.8 24.3 164 167 A E H >X - 0 0 0 -4,-2.6 4,-1.8 61,-0.2 3,-1.7 -0.898 52.7-167.4-119.9 118.9 58.1 20.3 30.0 169 172 A R H 3> S+ 0 0 40 -2,-0.6 4,-1.9 1,-0.3 5,-0.2 0.855 93.7 62.7 -62.4 -30.4 59.5 18.2 32.8 170 173 A Q H 3> S+ 0 0 38 58,-1.7 4,-0.8 1,-0.2 -1,-0.3 0.724 104.5 43.3 -69.6 -22.4 58.0 15.2 31.0 171 174 A I H <> S+ 0 0 0 -3,-1.7 4,-1.3 57,-0.3 -2,-0.2 0.814 112.2 52.4 -94.6 -32.0 60.1 15.6 27.7 172 175 A Q H X S+ 0 0 12 -4,-1.8 4,-3.2 -7,-0.3 -2,-0.2 0.921 109.8 50.7 -62.4 -44.3 63.4 16.3 29.5 173 176 A R H X S+ 0 0 101 -4,-1.9 4,-0.8 1,-0.2 -1,-0.2 0.920 111.7 44.5 -61.2 -45.4 63.0 13.2 31.6 174 177 A G H < S+ 0 0 36 -4,-0.8 -1,-0.2 -5,-0.2 -2,-0.2 0.708 120.9 41.5 -73.7 -22.0 62.3 10.9 28.7 175 178 A F H >X S+ 0 0 0 -4,-1.3 3,-1.4 2,-0.1 4,-0.5 0.799 97.5 73.7 -93.3 -35.3 65.2 12.5 26.7 176 179 A R H >< S+ 0 0 86 -4,-3.2 3,-2.0 1,-0.3 4,-0.2 0.891 88.0 65.1 -41.4 -57.4 67.8 12.8 29.5 177 180 A T G >< S+ 0 0 88 -4,-0.8 3,-2.0 1,-0.3 -1,-0.3 0.745 88.8 62.6 -33.4 -49.2 68.4 9.1 29.5 178 181 A T G <4 S+ 0 0 27 -3,-1.4 -49,-0.3 1,-0.3 -1,-0.3 0.733 95.2 65.8 -56.6 -27.0 69.9 8.8 25.9 179 182 A L G << 0 0 7 -3,-2.0 -1,-0.3 -4,-0.5 -2,-0.2 0.547 360.0 360.0 -75.2 -6.8 72.6 11.0 27.2 180 183 A D < 0 0 145 -3,-2.0 -3,-0.0 -4,-0.2 -171,-0.0 -0.368 360.0 360.0-128.7 360.0 73.9 8.3 29.6 181 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 182 189 A S 0 0 75 0, 0.0 -54,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 117.8 67.4 6.6 21.5 183 190 A Y E -H 127 0C 14 -56,-2.6 -56,-2.0 -8,-0.1 2,-0.5 -0.424 360.0-157.9 -64.8 133.1 64.5 8.8 22.6 184 191 A V E -H 126 0C 64 -58,-0.2 2,-1.0 -10,-0.2 -58,-0.2 -0.971 16.1-134.9-117.0 117.9 61.2 8.3 20.8 185 192 A M - 0 0 0 -60,-2.5 -61,-3.5 -2,-0.5 -60,-0.4 -0.761 28.3-149.0 -81.6 106.9 58.9 11.2 21.0 186 193 A T > - 0 0 55 -2,-1.0 4,-2.1 -63,-0.2 -62,-0.1 -0.050 23.9-112.9 -70.1 175.4 55.5 9.7 21.8 187 194 A A H > S+ 0 0 37 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.896 118.4 60.9 -77.8 -37.8 52.2 11.0 20.8 188 195 A E H > S+ 0 0 83 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.841 105.2 47.9 -57.8 -30.6 51.5 11.7 24.4 189 196 A D H >> S+ 0 0 12 2,-0.2 4,-1.7 1,-0.2 3,-0.5 0.915 110.0 53.2 -78.2 -41.6 54.5 14.1 24.4 190 197 A V H 3X S+ 0 0 13 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.929 104.0 53.5 -58.1 -48.0 53.3 15.7 21.3 191 198 A D H 3< S+ 0 0 22 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.826 106.9 56.0 -47.7 -41.9 49.8 16.5 22.7 192 199 A L H X< S+ 0 0 2 -4,-0.8 3,-2.7 -3,-0.5 4,-0.3 0.964 104.0 50.4 -61.9 -51.7 51.5 18.2 25.5 193 200 A T H >< S+ 0 0 12 -4,-1.7 3,-1.1 1,-0.3 -2,-0.2 0.886 109.0 52.9 -57.3 -38.4 53.4 20.6 23.3 194 201 A L T 3< S+ 0 0 111 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.528 108.2 53.1 -65.9 -16.5 50.2 21.5 21.5 195 202 A N T <> S+ 0 0 15 -3,-2.7 4,-2.5 -4,-0.3 5,-0.3 0.311 71.7 109.4-110.9 14.4 48.6 22.3 24.9 196 203 A W H <> S+ 0 0 2 -3,-1.1 4,-1.6 -4,-0.3 37,-0.3 0.859 80.4 45.4 -53.4 -50.8 51.1 24.8 26.3 197 204 A G H > S+ 0 0 11 2,-0.2 4,-1.1 1,-0.1 -1,-0.2 0.837 115.1 45.6 -66.0 -36.8 48.9 27.9 26.0 198 205 A R H > S+ 0 0 39 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.897 112.5 50.9 -77.7 -36.9 45.6 26.4 27.4 199 206 A L H X S+ 0 0 0 -4,-2.5 4,-3.7 1,-0.2 -2,-0.2 0.926 110.1 51.5 -57.6 -46.6 47.4 24.7 30.3 200 207 A S H < S+ 0 0 1 -4,-1.6 35,-0.4 -5,-0.3 -1,-0.2 0.788 109.0 49.9 -62.0 -30.1 49.0 28.1 31.1 201 208 A S H < S+ 0 0 25 -4,-1.1 48,-0.3 -3,-0.2 4,-0.2 0.881 122.1 33.6 -75.7 -37.6 45.7 29.8 31.1 202 209 A V H >< S+ 0 0 1 -4,-2.1 3,-3.4 2,-0.1 4,-0.3 0.931 99.8 72.7 -82.6 -55.4 44.2 27.2 33.5 203 210 A L G >< S+ 0 0 1 -4,-3.7 3,-3.5 1,-0.3 -3,-0.1 0.825 88.5 63.2 -34.8 -47.2 47.0 26.1 35.8 204 211 A P G 3 S+ 0 0 56 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.774 96.0 62.1 -52.7 -23.5 47.0 29.2 37.8 205 212 A D G < S+ 0 0 83 -3,-3.4 -2,-0.2 -4,-0.2 2,-0.1 0.543 74.3 124.0 -79.3 -4.8 43.4 28.3 38.8 206 213 A Y < + 0 0 24 -3,-3.5 6,-0.0 -4,-0.3 -3,-0.0 -0.383 24.6 158.4 -58.1 122.9 44.8 25.2 40.5 207 214 A H S S- 0 0 161 -2,-0.1 -1,-0.2 -176,-0.0 -176,-0.0 0.209 73.9 -60.5-133.2 17.6 43.6 25.3 44.0 208 215 A G S S+ 0 0 46 1,-0.2 2,-0.3 46,-0.0 -2,-0.1 0.797 77.2 162.1 103.9 45.2 43.6 21.7 45.2 209 216 A Q - 0 0 20 1,-0.1 -1,-0.2 12,-0.0 46,-0.2 -0.714 50.1-118.0 -93.2 151.2 41.2 20.0 42.8 210 217 A D S S+ 0 0 101 44,-0.9 2,-0.3 -2,-0.3 45,-0.2 0.884 90.1 0.6 -53.4 -39.3 41.4 16.3 42.5 211 218 A S E -i 255 0D 14 43,-1.4 45,-2.7 10,-0.1 2,-0.4 -0.967 57.2-140.5-153.9 164.7 42.3 16.6 38.8 212 219 A V E -iJ 256 219D 1 7,-1.6 7,-2.6 -2,-0.3 2,-0.4 -0.990 16.4-175.1-133.8 130.1 43.0 18.9 35.9 213 220 A R E +iJ 257 218D 63 43,-2.3 45,-0.8 -2,-0.4 2,-0.6 -0.921 10.7 168.4-134.0 114.1 42.0 18.4 32.3 214 221 A V E > - J 0 217D 1 3,-2.0 3,-2.5 -2,-0.4 -15,-0.1 -0.977 64.8 -58.8-124.3 118.4 42.9 20.5 29.3 215 222 A G T 3 S- 0 0 4 -2,-0.6 574,-0.0 1,-0.3 43,-0.0 -0.108 121.8 -6.1 52.8-130.8 41.9 19.0 26.0 216 223 A R T 3 S+ 0 0 48 -25,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.383 122.0 85.5 -82.9 11.9 43.5 15.6 25.4 217 224 A I E < +J 214 0D 16 -3,-2.5 -3,-2.0 -26,-0.1 2,-0.4 -0.905 51.3 178.8-117.2 133.4 45.6 15.9 28.6 218 225 A S E -J 213 0D 77 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.978 13.7-156.1-133.7 149.3 44.7 15.0 32.2 219 226 A F E -J 212 0D 12 -7,-2.6 -7,-1.6 -2,-0.4 3,-0.1 -0.955 3.4-160.8-122.5 134.5 46.6 15.2 35.5 220 227 A G S S- 0 0 58 -2,-0.4 2,-0.3 -9,-0.2 -1,-0.1 0.646 70.2 -10.0 -92.4 -13.5 45.5 12.9 38.3 221 228 A S S >> S- 0 0 46 1,-0.1 4,-2.1 -9,-0.1 3,-1.6 -0.967 79.9 -83.6-170.1 174.3 47.2 14.8 41.1 222 229 A I H 3> S+ 0 0 29 1,-0.3 4,-2.9 -2,-0.3 3,-0.3 0.957 124.8 57.7 -60.9 -36.2 49.6 17.6 41.9 223 230 A N H 3> S+ 0 0 101 1,-0.3 4,-1.3 2,-0.2 -1,-0.3 0.611 105.3 49.1 -65.6 -20.4 52.4 15.2 41.5 224 231 A A H <> S+ 0 0 37 -3,-1.6 4,-0.5 2,-0.2 -1,-0.3 0.748 106.9 54.5 -89.7 -33.9 51.4 14.5 37.9 225 232 A I H >X S+ 0 0 1 -4,-2.1 4,-2.3 -3,-0.3 3,-1.1 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