==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 07-OCT-03 1R4Q . COMPND 2 MOLECULE: SHT CYTOTOXIN A SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA DYSENTERIAE; . AUTHOR M.E.FRASER,M.FUJINAGA,M.M.CHERNEY,A.R.MELTON-CELSA, . 1243 14 12 10 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44043.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 942 75.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 353 28.4 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 . 16 1.3 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 . 150 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 234 18.8 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 0 3 0 7 3 1 4 2 3 3 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 2 2 2 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 PARALLEL BRIDGES PER LADDER . 1 3 14 20 25 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 . 2 2 2 0 2 9 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 0 150 0, 0.0 50,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 10.9 71.6 37.0 27.7 2 2 A E E +a 51 0A 133 48,-0.2 2,-0.3 50,-0.0 50,-0.2 -0.921 360.0 171.6-143.1 113.3 74.1 34.1 27.2 3 3 A F E -a 52 0A 39 48,-2.6 50,-3.5 -2,-0.4 2,-0.4 -0.912 21.8-133.6-124.8 155.8 73.3 30.6 28.5 4 4 A T E -a 53 0A 71 -2,-0.3 2,-0.5 48,-0.2 16,-0.2 -0.821 7.6-164.6-111.0 142.4 74.8 27.2 28.1 5 5 A L E -a 54 0A 2 48,-2.6 50,-2.4 -2,-0.4 2,-0.6 -0.881 14.0-162.3-125.9 99.3 73.3 23.9 27.4 6 6 A D E -a 55 0A 45 6,-0.5 3,-0.3 -2,-0.5 50,-0.3 -0.715 12.7-177.3 -86.0 112.8 75.8 21.1 28.2 7 7 A F + 0 0 0 48,-3.3 49,-0.2 -2,-0.6 -1,-0.1 0.203 53.0 109.8 -93.6 16.5 74.8 17.7 26.5 8 8 A S S S- 0 0 31 47,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.942 87.7 -6.5 -59.2 -55.2 77.7 16.0 28.2 9 9 A T S > S- 0 0 58 -3,-0.3 4,-2.9 1,-0.1 5,-0.3 -0.955 74.1-102.3-139.8 159.8 75.8 13.8 30.6 10 10 A A H > S+ 0 0 10 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.836 125.1 53.0 -50.0 -28.5 72.2 13.5 31.7 11 11 A K H > S+ 0 0 142 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.956 109.4 43.5 -74.0 -48.9 73.3 15.4 34.7 12 12 A T H > S+ 0 0 33 2,-0.2 4,-1.8 1,-0.2 -6,-0.5 0.844 115.9 52.7 -61.9 -32.8 75.0 18.4 32.9 13 13 A Y H X S+ 0 0 0 -4,-2.9 4,-2.0 2,-0.2 -2,-0.2 0.971 113.4 39.7 -69.7 -54.6 71.9 18.4 30.6 14 14 A V H X S+ 0 0 23 -4,-2.2 4,-2.1 -5,-0.3 -2,-0.2 0.907 114.2 54.0 -62.2 -40.0 69.4 18.6 33.2 15 15 A D H X S+ 0 0 71 -4,-3.1 4,-1.8 -5,-0.2 -1,-0.2 0.903 107.9 52.7 -63.3 -34.4 71.4 21.0 35.3 16 16 A S H X S+ 0 0 13 -4,-1.8 4,-1.5 -10,-0.2 3,-0.3 0.953 106.3 50.1 -62.3 -54.7 71.7 23.3 32.3 17 17 A L H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.895 109.1 54.6 -53.7 -41.2 68.0 23.5 31.7 18 18 A N H X S+ 0 0 59 -4,-2.1 4,-1.8 1,-0.2 5,-0.2 0.885 101.5 56.8 -64.3 -36.0 67.4 24.3 35.3 19 19 A V H X S+ 0 0 89 -4,-1.8 4,-1.3 -3,-0.3 -1,-0.2 0.952 109.4 45.6 -58.2 -47.7 69.8 27.3 35.3 20 20 A I H X S+ 0 0 2 -4,-1.5 4,-1.4 1,-0.2 -1,-0.2 0.818 109.7 54.4 -62.2 -38.5 67.8 28.9 32.4 21 21 A R H X S+ 0 0 1 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.866 109.2 47.3 -66.9 -36.1 64.3 28.3 34.0 22 22 A S H < S+ 0 0 90 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.815 111.7 53.9 -72.3 -30.4 65.4 30.0 37.3 23 23 A A H < S+ 0 0 55 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.769 120.3 27.0 -74.9 -28.5 66.7 32.9 35.2 24 24 A I H < S+ 0 0 7 -4,-1.4 18,-2.3 1,-0.1 2,-0.3 0.496 117.0 50.9-116.6 -1.8 63.6 33.5 33.2 25 25 A G E < -F 41 0B 5 -4,-1.3 16,-0.2 16,-0.3 -1,-0.1 -0.967 59.9-143.7-139.9 154.1 60.7 32.4 35.4 26 26 A T E -F 40 0B 76 14,-2.3 14,-2.1 -2,-0.3 -4,-0.0 -0.926 33.8-101.3-118.2 141.2 59.4 32.8 39.0 27 27 A P E -F 39 0B 57 0, 0.0 2,-0.9 0, 0.0 12,-0.2 -0.270 17.1-141.9 -60.2 135.6 57.7 30.1 41.1 28 28 A L E > -F 38 0B 30 10,-2.7 3,-1.7 3,-0.2 10,-0.5 -0.874 11.7-159.7 -93.9 101.7 54.0 30.0 41.5 29 29 A Q E 3 S+ 0 0 160 -2,-0.9 3,-0.3 1,-0.3 -1,-0.1 0.657 84.0 74.5 -60.7 -11.6 53.8 28.9 45.2 30 30 A T E 3 S+ 0 0 76 1,-0.2 2,-0.6 8,-0.1 -1,-0.3 0.800 96.6 44.8 -66.7 -36.6 50.2 27.8 44.4 31 31 A I E < S+ 0 0 0 -3,-1.7 7,-2.2 7,-0.2 2,-0.3 -0.805 87.3 129.5-114.4 87.4 51.4 24.7 42.5 32 32 A S E +F 37 0B 50 -2,-0.6 2,-0.3 -3,-0.3 5,-0.2 -0.995 18.4 151.0-147.4 143.4 54.2 23.1 44.6 33 33 A S + 0 0 50 3,-2.0 3,-0.4 -2,-0.3 -2,-0.0 -0.843 68.4 12.5-171.0 131.3 55.3 19.7 46.1 34 34 A G S S- 0 0 83 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.673 125.2 -60.9 75.8 19.5 58.6 18.2 47.0 35 35 A G S S+ 0 0 82 1,-0.3 2,-0.4 0, 0.0 -1,-0.2 0.814 113.1 113.3 76.7 23.3 60.6 21.3 46.6 36 36 A T - 0 0 51 -3,-0.4 -3,-2.0 2,-0.0 2,-0.3 -0.996 47.1-168.4-126.6 130.9 59.7 21.6 43.0 37 37 A S E -F 32 0B 30 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.928 29.4-112.5-121.3 149.6 57.5 24.5 41.9 38 38 A L E -F 28 0B 0 -7,-2.2 -10,-2.7 -10,-0.5 2,-0.3 -0.664 41.8-146.3 -74.2 130.6 55.6 25.2 38.7 39 39 A L E -Fg 27 238B 26 198,-1.6 200,-2.7 -2,-0.4 2,-0.4 -0.767 7.5-150.9-101.9 150.6 57.5 28.3 37.2 40 40 A M E -Fg 26 239B 27 -14,-2.1 -14,-2.3 -2,-0.3 200,-0.2 -0.982 29.8-107.3-120.3 128.1 55.8 31.2 35.2 41 41 A I E -F 25 0B 0 198,-3.0 2,-1.5 -2,-0.4 -16,-0.3 -0.372 33.6-123.9 -56.3 117.5 57.8 33.1 32.5 42 42 A D + 0 0 63 -18,-2.3 3,-0.3 -2,-0.2 -1,-0.1 -0.503 46.9 161.6 -68.1 90.4 58.5 36.5 34.1 43 43 A S + 0 0 36 -2,-1.5 3,-0.3 1,-0.2 -1,-0.2 0.243 46.6 91.9 -98.6 9.8 56.9 38.6 31.2 44 44 A G S S+ 0 0 68 1,-0.2 2,-1.2 2,-0.0 -1,-0.2 0.911 78.8 55.1 -71.9 -43.7 56.4 41.7 33.3 45 45 A T S S- 0 0 103 -3,-0.3 -1,-0.2 1,-0.2 -3,-0.0 -0.557 115.3 -79.6 -96.7 76.5 59.7 43.5 32.4 46 46 A G - 0 0 46 -2,-1.2 2,-0.3 -3,-0.3 -1,-0.2 0.491 50.0 -83.2 51.6 162.1 59.7 43.6 28.6 47 47 A D + 0 0 58 -3,-0.1 2,-0.3 26,-0.1 25,-0.0 -0.701 51.0 163.2 -96.7 148.1 60.6 41.0 26.0 48 48 A N - 0 0 47 -2,-0.3 25,-1.8 23,-0.0 2,-0.3 -0.934 31.6-111.5-153.4 176.0 64.2 40.3 24.9 49 49 A L E - B 0 72A 22 -2,-0.3 2,-0.3 23,-0.2 23,-0.2 -0.867 25.8-171.8-117.1 154.1 66.3 37.7 23.2 50 50 A F E - B 0 71A 3 21,-2.1 21,-2.9 -2,-0.3 2,-0.4 -0.982 19.7-123.6-141.7 152.0 68.9 35.4 24.6 51 51 A A E -aB 2 70A 0 -50,-2.2 -48,-2.6 -2,-0.3 2,-0.5 -0.755 13.2-160.0 -97.5 144.0 71.5 33.1 23.2 52 52 A V E -aB 3 69A 7 17,-2.5 17,-3.4 -2,-0.4 2,-0.5 -0.981 13.0-149.7-122.8 115.8 71.7 29.5 24.1 53 53 A D E -aB 4 68A 10 -50,-3.5 -48,-2.6 -2,-0.5 2,-0.6 -0.773 9.8-137.5 -91.1 123.0 75.1 27.9 23.3 54 54 A V E +aB 5 67A 0 13,-1.8 13,-0.5 -2,-0.5 2,-0.3 -0.710 34.6 164.6 -82.7 120.0 75.1 24.3 22.5 55 55 A R E +a 6 0A 71 -50,-2.4 -48,-3.3 -2,-0.6 -47,-0.2 -0.961 44.3 36.6-134.9 149.1 78.0 22.5 24.2 56 56 A G + 0 0 6 -2,-0.3 -1,-0.1 -50,-0.3 9,-0.1 0.566 59.3 128.2 93.1 8.8 78.8 18.8 24.9 57 57 A I S S+ 0 0 2 7,-0.4 3,-0.1 1,-0.3 79,-0.1 0.951 88.0 35.2 -62.6 -47.2 77.6 16.9 21.8 58 58 A D S > S+ 0 0 25 1,-0.2 4,-1.1 6,-0.1 -1,-0.3 -0.887 76.6 177.1-105.8 94.8 81.0 15.3 21.5 59 59 A P T 4 S+ 0 0 63 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.804 71.2 67.4 -69.2 -30.9 81.9 14.9 25.2 60 60 A E T 4 S- 0 0 166 -3,-0.1 -2,-0.0 1,-0.1 -3,-0.0 0.976 128.4 -8.5 -54.0 -66.4 85.1 13.2 24.4 61 61 A E T 4 S- 0 0 124 -5,-0.0 -1,-0.1 0, 0.0 -5,-0.0 0.715 85.3-130.2-109.7 -28.0 86.9 16.1 22.7 62 62 A G < + 0 0 30 -4,-1.1 3,-0.1 2,-0.0 0, 0.0 0.995 52.3 141.1 75.9 65.0 84.4 18.9 22.4 63 63 A R + 0 0 150 1,-0.1 2,-3.6 -5,-0.1 3,-0.1 0.852 54.5 76.6 -96.6 -56.0 84.6 20.2 18.8 64 64 A F + 0 0 36 1,-0.2 -7,-0.4 2,-0.1 3,-0.2 -0.209 58.4 117.8 -58.5 58.6 81.0 20.8 18.1 65 65 A N + 0 0 44 -2,-3.6 -1,-0.2 1,-0.1 -10,-0.0 0.076 44.1 89.0-114.4 21.3 80.8 24.1 20.0 66 66 A N + 0 0 62 -3,-0.1 18,-2.7 -13,-0.1 2,-0.4 0.276 61.1 102.1-104.6 16.3 79.9 26.5 17.2 67 67 A L E +BC 54 83A 0 -13,-0.5 -13,-1.8 -3,-0.2 2,-0.4 -0.820 42.8 175.0 -99.4 134.7 76.1 26.2 17.4 68 68 A R E -BC 53 82A 22 14,-1.2 14,-2.7 -2,-0.4 2,-0.4 -0.994 16.2-151.2-141.2 130.2 74.2 29.0 19.1 69 69 A L E -BC 52 81A 1 -17,-3.4 -17,-2.5 -2,-0.4 2,-0.6 -0.882 9.3-142.6-108.2 133.9 70.3 29.2 19.3 70 70 A I E -BC 51 80A 0 10,-2.7 9,-1.9 -2,-0.4 10,-0.9 -0.837 23.5-169.8 -97.1 121.3 68.5 32.6 19.5 71 71 A V E -BC 50 78A 10 -21,-2.9 -21,-2.1 -2,-0.6 2,-0.2 -0.924 19.8-138.0-119.3 135.0 65.5 32.4 21.8 72 72 A E E -B 49 0A 0 5,-3.0 4,-0.3 -2,-0.4 -23,-0.2 -0.596 21.6-144.7 -81.2 149.6 62.7 34.9 22.4 73 73 A R S S+ 0 0 21 -25,-1.8 -1,-0.1 -2,-0.2 -24,-0.1 0.956 81.5 50.1 -88.5 -51.7 61.8 35.1 26.0 74 74 A N S S+ 0 0 23 1,-0.2 167,-0.4 -26,-0.2 -1,-0.1 0.777 132.8 17.0 -60.3 -28.2 58.1 35.7 26.8 75 75 A N S S- 0 0 8 165,-0.1 -1,-0.2 2,-0.1 -2,-0.2 0.427 98.5-126.0-120.9 -4.2 57.0 32.8 24.5 76 76 A L + 0 0 1 -4,-0.3 2,-0.3 1,-0.2 -3,-0.2 0.876 43.1 173.7 56.6 40.3 60.3 30.9 24.1 77 77 A Y - 0 0 46 1,-0.0 -5,-3.0 2,-0.0 2,-0.9 -0.591 32.9-133.8 -70.7 134.5 60.1 31.1 20.3 78 78 A V E -C 71 0A 13 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.862 23.0-171.5 -93.3 109.3 63.3 29.7 18.8 79 79 A T E - 0 0 0 -9,-1.9 13,-2.1 -2,-0.9 2,-0.3 0.599 49.3 -75.7 -79.8 -10.7 63.9 32.5 16.2 80 80 A G E -CD 70 91A 0 -10,-0.9 -10,-2.7 11,-0.2 2,-0.3 -0.900 50.5 -66.8 147.0-174.9 66.8 30.6 14.6 81 81 A F E -CD 69 90A 0 9,-1.4 9,-2.3 -2,-0.3 2,-0.5 -0.786 23.7-147.3-116.4 158.8 70.4 29.6 14.7 82 82 A V E -CD 68 89A 0 -14,-2.7 -14,-1.2 -2,-0.3 2,-0.9 -0.989 11.5-144.8-127.2 122.0 73.8 31.3 14.6 83 83 A N E >>> -CD 67 88A 9 5,-1.8 4,-1.6 -2,-0.5 3,-0.8 -0.789 12.4-157.1 -84.0 101.8 76.9 29.7 13.1 84 84 A R T 345S+ 0 0 70 -18,-2.7 -1,-0.1 -2,-0.9 -17,-0.1 0.556 83.6 71.6 -62.2 -5.3 79.7 31.0 15.4 85 85 A T T 345S+ 0 0 105 -19,-0.3 -1,-0.2 1,-0.1 -18,-0.0 0.949 120.5 7.3 -77.3 -48.6 82.2 30.4 12.7 86 86 A N T <45S- 0 0 79 -3,-0.8 -2,-0.2 2,-0.1 18,-0.2 0.297 99.4-125.8-114.1 6.0 81.2 33.2 10.3 87 87 A N T <5 + 0 0 58 -4,-1.6 17,-1.3 1,-0.2 2,-0.5 0.629 55.1 150.8 56.3 24.9 78.7 34.7 12.7 88 88 A V E < -De 83 104A 16 -5,-0.6 -5,-1.8 15,-0.2 2,-0.8 -0.738 36.5-149.5 -87.1 124.0 75.7 34.7 10.4 89 89 A F E -De 82 105A 0 15,-1.8 17,-1.6 -2,-0.5 2,-0.7 -0.866 7.8-157.0 -98.5 105.9 72.5 34.4 12.3 90 90 A Y E -De 81 106A 7 -9,-2.3 -9,-1.4 -2,-0.8 2,-0.3 -0.773 17.3-171.8 -86.1 114.1 69.9 32.5 10.1 91 91 A R E -De 80 107A 35 15,-1.6 17,-2.7 -2,-0.7 -11,-0.2 -0.803 25.4-100.2-111.3 152.0 66.4 33.5 11.3 92 92 A F > - 0 0 2 -13,-2.1 3,-2.4 -2,-0.3 19,-0.2 -0.304 34.2-109.8 -68.5 152.2 63.1 32.1 10.3 93 93 A A G > S+ 0 0 33 17,-2.6 3,-0.8 1,-0.3 18,-0.2 0.725 115.7 63.1 -52.3 -27.8 60.8 33.9 7.9 94 94 A D G 3 S+ 0 0 70 1,-0.3 -1,-0.3 16,-0.2 17,-0.1 0.349 104.9 47.8 -84.5 10.5 58.4 34.8 10.6 95 95 A F G X + 0 0 12 -3,-2.4 3,-1.7 -16,-0.1 -1,-0.3 -0.318 66.6 148.1-140.7 47.6 61.0 36.8 12.3 96 96 A S T < S+ 0 0 45 -3,-0.8 -2,-0.1 1,-0.3 -3,-0.1 0.671 75.0 45.9 -58.8 -21.4 62.4 38.8 9.3 97 97 A H T 3 S+ 0 0 171 -3,-0.1 2,-0.3 2,-0.0 -1,-0.3 0.113 83.4 113.4-110.0 17.8 63.2 41.8 11.5 98 98 A V < + 0 0 14 -3,-1.7 2,-0.3 -19,-0.1 -7,-0.1 -0.693 40.6 178.9 -91.2 145.1 64.9 40.1 14.4 99 99 A T - 0 0 98 -2,-0.3 6,-0.1 6,-0.0 5,-0.1 -0.990 17.3-149.5-143.1 152.2 68.6 40.8 15.0 100 100 A F > - 0 0 18 -2,-0.3 3,-1.8 4,-0.2 -11,-0.1 -0.985 32.6-101.5-127.7 130.5 71.2 39.7 17.5 101 101 A P T 3 S+ 0 0 106 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.084 106.2 22.5 -45.1 137.0 74.2 41.8 18.6 102 102 A G T 3 S+ 0 0 68 1,-0.2 2,-0.3 0, 0.0 0, 0.0 0.512 106.8 102.6 81.6 2.0 77.4 40.8 17.0 103 103 A T < - 0 0 32 -3,-1.8 -1,-0.2 -15,-0.1 2,-0.2 -0.870 60.8-145.5-125.9 158.0 75.8 39.2 14.1 104 104 A T E -e 88 0A 84 -17,-1.3 -15,-1.8 -2,-0.3 2,-0.4 -0.478 39.0-131.4 -95.3 176.2 75.1 39.8 10.4 105 105 A A E -e 89 0A 37 -17,-0.2 2,-0.4 -2,-0.2 -15,-0.2 -0.975 23.9-172.5-146.5 136.6 71.6 38.2 9.5 106 106 A V E -e 90 0A 43 -17,-1.6 -15,-1.6 -2,-0.4 2,-0.4 -0.989 21.5-136.7-128.0 124.5 70.1 35.9 6.7 107 107 A T E -e 91 0A 44 -2,-0.4 -15,-0.2 -17,-0.2 2,-0.1 -0.647 17.8-136.7 -85.1 128.3 66.4 35.2 6.4 108 108 A L - 0 0 3 -17,-2.7 41,-0.2 -2,-0.4 -15,-0.1 -0.440 16.0-121.1 -83.8 154.2 65.3 31.6 5.7 109 109 A S S S+ 0 0 80 39,-1.9 2,-0.2 -2,-0.1 40,-0.1 0.723 90.9 55.2 -67.4 -25.0 62.6 30.7 3.1 110 110 A G S S- 0 0 11 1,-0.1 -17,-2.6 2,-0.0 -16,-0.2 -0.690 80.4-117.7-109.4 164.9 60.4 29.0 5.6 111 111 A D - 0 0 54 -2,-0.2 -1,-0.1 -19,-0.2 -2,-0.0 -0.426 27.0-109.5 -93.4 175.4 58.8 29.9 8.9 112 112 A S S S+ 0 0 22 -2,-0.1 5,-0.1 4,-0.1 -34,-0.1 0.684 73.1 115.2 -78.8 -25.8 59.3 28.4 12.4 113 113 A S S > S- 0 0 41 1,-0.1 4,-2.1 3,-0.1 5,-0.2 0.092 73.4-119.4 -43.1 156.6 55.9 26.6 13.0 114 114 A Y H > S+ 0 0 51 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.808 111.0 66.0 -72.4 -28.1 55.8 22.8 13.3 115 115 A T H > S+ 0 0 111 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.918 109.4 37.9 -58.6 -43.8 53.6 22.6 10.3 116 116 A T H > S+ 0 0 15 2,-0.2 4,-2.1 1,-0.2 5,-0.4 0.921 113.8 52.2 -74.5 -47.7 56.4 23.9 8.1 117 117 A L H X S+ 0 0 2 -4,-2.1 4,-2.8 1,-0.2 6,-0.3 0.908 112.2 49.0 -57.6 -37.5 59.3 22.1 9.8 118 118 A Q H X>S+ 0 0 59 -4,-2.5 4,-1.1 2,-0.2 5,-0.7 0.851 111.3 48.7 -71.6 -33.6 57.4 18.8 9.4 119 119 A R H ><5S+ 0 0 183 -4,-1.3 3,-1.1 -5,-0.2 -2,-0.2 0.997 119.7 36.0 -64.8 -68.2 56.6 19.4 5.7 120 120 A V H 3<5S+ 0 0 36 -4,-2.1 -2,-0.2 1,-0.3 -3,-0.2 0.889 116.6 54.1 -50.3 -49.0 60.1 20.3 4.8 121 121 A A H 3<5S- 0 0 0 -4,-2.8 -1,-0.3 -5,-0.4 -2,-0.2 0.758 99.6-138.4 -58.5 -28.6 61.7 17.8 7.2 122 122 A G T <<5 + 0 0 51 -4,-1.1 2,-0.3 -3,-1.1 -3,-0.2 0.641 69.5 82.0 78.4 15.3 59.6 15.0 5.7 123 123 A I S S+ 0 0 6 -2,-0.3 3,-2.1 2,-0.1 2,-0.5 0.839 90.1 86.8 -64.1 -37.5 57.3 14.6 15.5 126 126 A T T 3 S+ 0 0 70 1,-0.3 -2,-0.2 65,-0.1 67,-0.2 -0.566 107.4 10.3 -69.2 117.9 55.2 11.6 16.7 127 127 A G T 3 S+ 0 0 42 65,-3.0 -1,-0.3 -2,-0.5 66,-0.1 0.300 93.6 150.2 93.0 -6.9 57.5 8.7 16.6 128 128 A M < - 0 0 7 -3,-2.1 64,-2.4 64,-0.4 -1,-0.3 -0.321 35.8-142.4 -62.0 138.7 60.5 11.0 16.0 129 129 A Q E -H 191 0C 113 62,-0.2 2,-0.3 -3,-0.1 62,-0.2 -0.782 19.5-179.3-107.1 150.6 63.8 9.6 17.4 130 130 A I E +H 190 0C 0 60,-2.0 60,-2.8 -2,-0.3 2,-0.3 -0.988 14.6 137.0-150.1 136.5 66.7 11.4 19.1 131 131 A N > - 0 0 27 -2,-0.3 4,-2.2 58,-0.2 5,-0.2 -0.892 67.2 -77.9-158.3-178.1 70.1 10.4 20.6 132 132 A R H > S+ 0 0 50 49,-0.5 4,-2.7 -2,-0.3 5,-0.2 0.885 128.1 55.5 -62.2 -35.9 73.7 11.6 20.6 133 133 A H H > S+ 0 0 136 1,-0.2 4,-2.5 2,-0.2 3,-0.4 0.994 110.0 42.4 -61.4 -57.1 74.1 10.2 17.2 134 134 A S H > S+ 0 0 15 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.817 115.9 51.5 -58.3 -28.0 71.2 12.1 15.6 135 135 A L H X S+ 0 0 2 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.857 107.7 50.3 -76.2 -35.7 72.2 15.2 17.5 136 136 A T H X S+ 0 0 32 -4,-2.7 4,-2.0 -3,-0.4 3,-0.3 0.962 114.1 47.0 -63.9 -48.8 75.8 15.1 16.3 137 137 A T H X S+ 0 0 56 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.925 109.3 52.6 -53.9 -51.4 74.4 14.7 12.8 138 138 A S H X S+ 0 0 3 -4,-2.4 4,-1.5 -5,-0.2 -1,-0.2 0.821 107.6 53.8 -60.2 -29.5 71.9 17.6 13.2 139 139 A Y H X S+ 0 0 10 -4,-1.7 4,-2.4 -3,-0.3 3,-0.5 0.982 107.6 48.1 -68.3 -55.3 74.8 19.8 14.3 140 140 A L H X S+ 0 0 81 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.905 108.5 56.4 -53.6 -41.2 76.9 19.2 11.3 141 141 A D H < S+ 0 0 50 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.893 111.1 41.5 -57.1 -44.4 73.9 19.8 9.0 142 142 A L H >< S+ 0 0 0 -4,-1.5 3,-1.1 -3,-0.5 -1,-0.2 0.858 114.7 53.0 -71.1 -37.1 73.3 23.3 10.4 143 143 A M H 3< S+ 0 0 30 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.822 107.6 49.3 -67.7 -35.5 77.0 24.1 10.5 144 144 A S T 3< S+ 0 0 101 -4,-2.3 2,-0.4 -5,-0.3 -1,-0.3 0.210 92.9 111.4 -90.9 18.5 77.5 23.2 6.9 145 145 A H < + 0 0 16 -3,-1.1 2,-0.3 -5,-0.1 -62,-0.1 -0.766 32.7 157.8 -99.5 136.8 74.6 25.4 6.0 146 146 A S + 0 0 95 -2,-0.4 3,-0.2 3,-0.1 2,-0.1 -0.936 38.6 49.4-142.7 156.4 74.8 28.6 4.0 147 147 A G S S- 0 0 37 -2,-0.3 -41,-0.1 1,-0.1 -2,-0.0 -0.453 83.4 -75.7 111.2 178.8 72.1 30.2 2.0 148 148 A T S S+ 0 0 82 -2,-0.1 -39,-1.9 -40,-0.1 -1,-0.1 0.754 86.8 96.5 -94.5 -33.9 68.5 31.2 2.1 149 149 A S - 0 0 66 -41,-0.2 2,-1.2 -3,-0.2 -3,-0.1 -0.341 68.6-133.0 -71.8 141.5 66.6 28.0 1.7 150 150 A L - 0 0 12 -2,-0.1 2,-0.1 4,-0.1 -1,-0.1 -0.792 39.3-163.2 -90.0 94.9 65.1 26.0 4.6 151 151 A T >> - 0 0 61 -2,-1.2 4,-2.5 1,-0.1 3,-1.3 -0.442 32.8-107.5 -83.7 155.2 66.4 22.6 3.4 152 152 A Q H 3> S+ 0 0 98 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.870 121.6 54.9 -45.8 -39.5 65.1 19.2 4.6 153 153 A S H 3> S+ 0 0 47 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.863 109.1 44.8 -65.9 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62.5 19.6 21.0 164 164 A V H <5S+ 0 0 0 -4,-2.0 -1,-0.2 3,-0.2 -2,-0.2 0.500 126.5 31.8 -82.6 -5.2 65.5 19.2 23.3 165 165 A T T X5S+ 0 0 10 -4,-0.7 4,-2.5 -5,-0.2 -3,-0.2 0.669 130.2 19.1-111.9 -71.3 65.8 22.8 24.1 166 166 A A H >5S+ 0 0 4 -5,-0.4 4,-2.0 -4,-0.3 -3,-0.2 0.926 128.3 44.8 -67.3 -48.3 62.5 24.7 24.1 167 167 A E H > S+ 0 0 39 -2,-0.5 4,-3.1 1,-0.2 5,-0.2 0.831 94.9 65.7 -58.8 -31.2 59.8 18.1 32.6 173 173 A Q H > S+ 0 0 42 62,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.951 103.9 42.6 -59.3 -49.6 58.1 15.2 30.8 174 174 A I H > S+ 0 0 1 61,-0.4 4,-2.1 -3,-0.3 5,-0.3 0.902 114.9 50.3 -68.9 -33.9 60.1 15.7 27.6 175 175 A Q H X S+ 0 0 14 -4,-2.2 4,-2.6 -7,-0.3 -2,-0.2 0.938 110.0 50.3 -67.0 -40.2 63.3 16.3 29.6 176 176 A R H X S+ 0 0 108 -4,-3.1 4,-0.8 1,-0.2 -2,-0.2 0.919 112.6 47.2 -61.8 -44.0 62.9 13.1 31.6 177 177 A G H < S+ 0 0 30 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.910 119.7 36.2 -65.1 -44.8 62.3 11.1 28.5 178 178 A F H >< S+ 0 0 1 -4,-2.1 3,-2.5 -5,-0.2 4,-0.3 0.890 101.0 76.2 -73.6 -46.8 65.2 12.4 26.5 179 179 A R H >< S+ 0 0 92 -4,-2.6 3,-2.0 -5,-0.3 4,-0.4 0.802 86.1 61.5 -28.6 -60.1 67.7 12.8 29.3 180 180 A T G >X S+ 0 0 70 -4,-0.8 4,-1.4 1,-0.3 3,-0.7 0.648 88.3 67.7 -55.1 -21.5 68.5 9.1 29.6 181 181 A T G <4 S+ 0 0 10 -3,-2.5 -49,-0.5 1,-0.2 -1,-0.3 0.551 93.2 64.5 -78.7 0.1 69.9 8.6 26.1 182 182 A L G <4 S+ 0 0 11 -3,-2.0 -1,-0.2 -4,-0.3 -2,-0.2 0.707 110.9 32.8 -87.7 -24.9 72.9 10.8 27.1 183 183 A D T <4 S+ 0 0 85 -3,-0.7 2,-0.6 -4,-0.4 -2,-0.2 0.585 93.9 104.7-104.8 -18.6 74.1 8.3 29.8 184 184 A D >< - 0 0 51 -4,-1.4 3,-1.1 1,-0.2 4,-0.1 -0.541 55.2-163.2 -70.5 112.4 73.0 5.2 27.9 185 185 A L T 3 S+ 0 0 174 -2,-0.6 -1,-0.2 1,-0.2 -4,-0.0 0.804 81.9 62.1 -66.9 -34.6 76.2 3.6 26.4 186 186 A S T 3 S- 0 0 91 1,-0.1 -1,-0.2 0, 0.0 -2,-0.1 0.438 108.4-118.5 -73.7 -2.8 74.5 1.4 23.8 187 187 A G < + 0 0 41 -3,-1.1 -2,-0.1 -6,-0.1 -6,-0.1 0.894 49.8 166.3 65.5 44.1 73.0 4.4 22.0 188 188 A R - 0 0 155 -4,-0.1 2,-0.1 1,-0.0 -7,-0.1 0.912 29.0-135.5 -47.8-101.8 69.3 3.5 22.4 189 189 A S - 0 0 20 -11,-0.1 2,-0.3 -60,-0.0 -58,-0.2 -0.277 6.3-107.3 137.4 133.7 67.3 6.6 21.5 190 190 A Y E -H 130 0C 15 -60,-2.8 -60,-2.0 -2,-0.1 2,-0.5 -0.622 28.6-153.1 -79.1 137.6 64.4 8.7 22.9 191 191 A V E -H 129 0C 64 -2,-0.3 2,-0.9 -62,-0.2 -62,-0.2 -0.977 16.1-129.4-118.3 122.3 61.1 8.4 20.9 192 192 A M - 0 0 0 -64,-2.4 -65,-3.0 -2,-0.5 -64,-0.4 -0.606 30.9-149.3 -77.1 106.8 58.7 11.3 21.1 193 193 A T > - 0 0 57 -2,-0.9 4,-2.3 -67,-0.2 5,-0.1 -0.224 24.7-110.0 -73.6 161.2 55.4 9.7 22.0 194 194 A A H > S+ 0 0 42 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.871 122.3 55.9 -60.6 -35.6 52.0 11.0 20.9 195 195 A E H > S+ 0 0 79 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.923 104.8 52.1 -64.3 -40.3 51.4 12.0 24.6 196 196 A D H > S+ 0 0 12 1,-0.2 4,-1.5 2,-0.2 3,-0.3 0.922 112.8 44.8 -58.8 -45.1 54.6 14.0 24.4 197 197 A V H X S+ 0 0 14 -4,-2.3 4,-2.3 1,-0.2 5,-0.2 0.936 107.1 57.6 -63.7 -47.6 53.3 15.8 21.3 198 198 A D H < S+ 0 0 18 -4,-3.0 4,-0.4 1,-0.3 -1,-0.2 0.798 105.3 54.9 -51.2 -32.1 49.8 16.4 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